################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52791 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name t44-27-aptamer_CS _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.023 _Assigned_chem_shift_list.Chem_shift_13C_err 0.20 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err 0.05 _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 52791 1 2 '2D 1H-1H TOCSY' . . . 52791 1 3 '2D 1H-19F HOESY' . . . 52791 1 4 '2D 19F-1H HSQC' . . . 52791 1 5 '2D 1H-19F HSQC' . . . 52791 1 6 '2D DQF-COSY' . . . 52791 1 7 '2D 1H-13C HSQC' . . . 52791 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52791 1 2 $software_2 . . 52791 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 CFZ H1' H 1 5.7255 0.023 . 1 . . . . . 1 CFZ H1' . 52791 1 2 . 1 . 1 1 1 CFZ H2' H 1 5.4205 0.023 . 1 . . . . . 1 CFZ H2' . 52791 1 3 . 1 . 1 1 1 CFZ H3' H 1 4.5375 0.023 . 1 . . . . . 1 CFZ H3' . 52791 1 4 . 1 . 1 1 1 CFZ H4' H 1 4.322 0.023 . 1 . . . . . 1 CFZ H4' . 52791 1 5 . 1 . 1 1 1 CFZ H5 H 1 5.9 0.023 . 1 . . . . . 1 CFZ H5 . 52791 1 6 . 1 . 1 1 1 CFZ H5' H 1 3.869 0.023 . 2 . . . . . 1 CFZ H5' . 52791 1 7 . 1 . 1 1 1 CFZ H5'A H 1 4.027 0.023 . 2 . . . . . 1 CFZ H5'A . 52791 1 8 . 1 . 1 1 1 CFZ H6 H 1 7.969 0.023 . 1 . . . . . 1 CFZ H6 . 52791 1 9 . 1 . 1 1 1 CFZ C2' C 13 91.76 0.20 . 1 . . . . . 1 CFZ C2' . 52791 1 10 . 1 . 1 1 1 CFZ C5 C 13 96.18 0.20 . 1 . . . . . 1 CFZ C5 . 52791 1 11 . 1 . 1 1 1 CFZ C5' C 13 58.69 0.20 . 1 . . . . . 1 CFZ C5' . 52791 1 12 . 1 . 1 1 1 CFZ F2' F 19 -201.6 0.05 . 1 . . . . . 1 CFZ F2' . 52791 1 13 . 1 . 1 2 2 OMG H1' H 1 5.895 0.023 . 1 . . . . . 2 OMG H1' . 52791 1 14 . 1 . 1 2 2 OMG H3' H 1 4.626 0.023 . 1 . . . . . 2 OMG H3' . 52791 1 15 . 1 . 1 2 2 OMG H4' H 1 4.449 0.023 . 1 . . . . . 2 OMG H4' . 52791 1 16 . 1 . 1 2 2 OMG H8 H 1 7.658 0.023 . 1 . . . . . 2 OMG H8 . 52791 1 17 . 1 . 1 2 2 OMG HM21 H 1 3.769 0.023 . 1 . . . . . 2 OMG HM21 . 52791 1 18 . 1 . 1 2 2 OMG HM22 H 1 3.769 0.023 . 1 . . . . . 2 OMG HM22 . 52791 1 19 . 1 . 1 2 2 OMG HM23 H 1 3.769 0.023 . 1 . . . . . 2 OMG HM23 . 52791 1 20 . 1 . 1 2 2 OMG C8 C 13 133.7 0.20 . 1 . . . . . 2 OMG C8 . 52791 1 21 . 1 . 1 3 3 OMG H8 H 1 7.223 0.023 . 1 . . . . . 3 OMG H8 . 52791 1 22 . 1 . 1 3 3 OMG C8 C 13 133.7 0.20 . 1 . . . . . 3 OMG C8 . 52791 1 23 . 1 . 1 4 4 A H8 H 1 7.816 0.023 . 1 . . . . . 4 A H8 . 52791 1 24 . 1 . 1 4 4 A C8 C 13 137.2 0.20 . 1 . . . . . 4 A C8 . 52791 1 25 . 1 . 1 5 5 A H8 H 1 8.046 0.023 . 1 . . . . . 5 A H8 . 52791 1 26 . 1 . 1 5 5 A C8 C 13 137.7 0.20 . 1 . . . . . 5 A C8 . 52791 1 27 . 1 . 1 6 6 UFT H1' H 1 5.771 0.023 . 1 . . . . . 6 UFT H1' . 52791 1 28 . 1 . 1 6 6 UFT H2' H 1 5.182 0.023 . 1 . . . . . 6 UFT H2' . 52791 1 29 . 1 . 1 6 6 UFT H3' H 1 4.623 0.023 . 1 . . . . . 6 UFT H3' . 52791 1 30 . 1 . 1 6 6 UFT H4' H 1 4.326 0.023 . 1 . . . . . 6 UFT H4' . 52791 1 31 . 1 . 1 6 6 UFT H5 H 1 5.508 0.023 . 1 . . . . . 6 UFT H5 . 52791 1 32 . 1 . 1 6 6 UFT H5' H 1 3.873 0.023 . 2 . . . . . 6 UFT H5' . 52791 1 33 . 1 . 1 6 6 UFT H5'A H 1 4.031 0.023 . 2 . . . . . 6 UFT H5'A . 52791 1 34 . 1 . 1 6 6 UFT H6 H 1 7.593 0.023 . 1 . . . . . 6 UFT H6 . 52791 1 35 . 1 . 1 6 6 UFT C1' C 13 88.95 0.20 . 1 . . . . . 6 UFT C1' . 52791 1 36 . 1 . 1 6 6 UFT C2' C 13 91.885 0.20 . 1 . . . . . 6 UFT C2' . 52791 1 37 . 1 . 1 6 6 UFT C3' C 13 70.19 0.20 . 1 . . . . . 6 UFT C3' . 52791 1 38 . 1 . 1 6 6 UFT C4' C 13 81.14 0.20 . 1 . . . . . 6 UFT C4' . 52791 1 39 . 1 . 1 6 6 UFT C5 C 13 101.3 0.20 . 1 . . . . . 6 UFT C5 . 52791 1 40 . 1 . 1 6 6 UFT C5' C 13 58.93 0.20 . 1 . . . . . 6 UFT C5' . 52791 1 41 . 1 . 1 6 6 UFT C6 C 13 138.6 0.20 . 1 . . . . . 6 UFT C6 . 52791 1 42 . 1 . 1 6 6 UFT F2' F 19 -200.6 0.05 . 1 . . . . . 6 UFT F2' . 52791 1 43 . 1 . 1 7 7 CFZ H1' H 1 5.809 0.023 . 1 . . . . . 7 CFZ H1' . 52791 1 44 . 1 . 1 7 7 CFZ H2' H 1 5.0765 0.023 . 1 . . . . . 7 CFZ H2' . 52791 1 45 . 1 . 1 7 7 CFZ H4' H 1 4.31 0.023 . 1 . . . . . 7 CFZ H4' . 52791 1 46 . 1 . 1 7 7 CFZ H5 H 1 5.598 0.023 . 1 . . . . . 7 CFZ H5 . 52791 1 47 . 1 . 1 7 7 CFZ H5' H 1 4.114 0.023 . 2 . . . . . 7 CFZ H5' . 52791 1 48 . 1 . 1 7 7 CFZ H5'A H 1 4.309 0.023 . 2 . . . . . 7 CFZ H5'A . 52791 1 49 . 1 . 1 7 7 CFZ H6 H 1 7.518 0.023 . 1 . . . . . 7 CFZ H6 . 52791 1 50 . 1 . 1 7 7 CFZ C1' C 13 89.215 0.20 . 1 . . . . . 7 CFZ C1' . 52791 1 51 . 1 . 1 7 7 CFZ C2' C 13 91.905 0.20 . 1 . . . . . 7 CFZ C2' . 52791 1 52 . 1 . 1 7 7 CFZ C4' C 13 81.96 0.20 . 1 . . . . . 7 CFZ C4' . 52791 1 53 . 1 . 1 7 7 CFZ C5 C 13 95.7 0.20 . 1 . . . . . 7 CFZ C5 . 52791 1 54 . 1 . 1 7 7 CFZ C5' C 13 62.95 0.20 . 1 . . . . . 7 CFZ C5' . 52791 1 55 . 1 . 1 7 7 CFZ C6 C 13 140.3 0.20 . 1 . . . . . 7 CFZ C6 . 52791 1 56 . 1 . 1 8 8 A39 H1' H 1 6.144 0.023 . 1 . . . . . 8 A39 H1' . 52791 1 57 . 1 . 1 8 8 A39 H2' H 1 4.453 0.023 . 1 . . . . . 8 A39 H2' . 52791 1 58 . 1 . 1 8 8 A39 H5'1 H 1 4.156 0.023 . 2 . . . . . 8 A39 H5'1 . 52791 1 59 . 1 . 1 8 8 A39 H5'2 H 1 4.206 0.023 . 2 . . . . . 8 A39 H5'2 . 52791 1 60 . 1 . 1 8 8 A39 H8 H 1 8.252 0.023 . 1 . . . . . 8 A39 H8 . 52791 1 61 . 1 . 1 8 8 A39 HH31 H 1 3.646 0.023 . 1 . . . . . 8 A39 HH31 . 52791 1 62 . 1 . 1 8 8 A39 HH32 H 1 3.646 0.023 . 1 . . . . . 8 A39 HH32 . 52791 1 63 . 1 . 1 8 8 A39 HH33 H 1 3.646 0.023 . 1 . . . . . 8 A39 HH33 . 52791 1 64 . 1 . 1 8 8 A39 C1' C 13 85.77 0.20 . 1 . . . . . 8 A39 C1' . 52791 1 65 . 1 . 1 8 8 A39 C2' C 13 81.11 0.20 . 1 . . . . . 8 A39 C2' . 52791 1 66 . 1 . 1 8 8 A39 C5' C 13 64.25 0.20 . 1 . . . . . 8 A39 C5' . 52791 1 67 . 1 . 1 8 8 A39 C8 C 13 138.3 0.20 . 1 . . . . . 8 A39 C8 . 52791 1 68 . 1 . 1 8 8 A39 CH3 C 13 57.98 0.20 . 1 . . . . . 8 A39 CH3 . 52791 1 69 . 1 . 1 9 9 OMG H3' H 1 4.345 0.023 . 1 . . . . . 9 OMG H3' . 52791 1 70 . 1 . 1 9 9 OMG H5' H 1 4.09 0.023 . 1 . . . . . 9 OMG H5' . 52791 1 71 . 1 . 1 9 9 OMG H5'' H 1 4.09 0.023 . 1 . . . . . 9 OMG H5'' . 52791 1 72 . 1 . 1 9 9 OMG H8 H 1 7.428 0.023 . 1 . . . . . 9 OMG H8 . 52791 1 73 . 1 . 1 9 9 OMG HM21 H 1 3.665 0.023 . 1 . . . . . 9 OMG HM21 . 52791 1 74 . 1 . 1 9 9 OMG HM22 H 1 3.665 0.023 . 1 . . . . . 9 OMG HM22 . 52791 1 75 . 1 . 1 9 9 OMG HM23 H 1 3.665 0.023 . 1 . . . . . 9 OMG HM23 . 52791 1 76 . 1 . 1 9 9 OMG C3' C 13 69.13 0.20 . 1 . . . . . 9 OMG C3' . 52791 1 77 . 1 . 1 9 9 OMG C5' C 13 64.93 0.20 . 1 . . . . . 9 OMG C5' . 52791 1 78 . 1 . 1 9 9 OMG C8 C 13 133.5 0.20 . 1 . . . . . 9 OMG C8 . 52791 1 79 . 1 . 1 9 9 OMG CM2 C 13 57.2 0.20 . 1 . . . . . 9 OMG CM2 . 52791 1 80 . 1 . 1 10 10 UFT H1' H 1 5.684 0.023 . 1 . . . . . 10 UFT H1' . 52791 1 81 . 1 . 1 10 10 UFT H2' H 1 4.6395 0.023 . 1 . . . . . 10 UFT H2' . 52791 1 82 . 1 . 1 10 10 UFT H3' H 1 4.624 0.023 . 1 . . . . . 10 UFT H3' . 52791 1 83 . 1 . 1 10 10 UFT H4' H 1 4.248 0.023 . 1 . . . . . 10 UFT H4' . 52791 1 84 . 1 . 1 10 10 UFT H5 H 1 5.202 0.023 . 1 . . . . . 10 UFT H5 . 52791 1 85 . 1 . 1 10 10 UFT H6 H 1 7.199 0.023 . 1 . . . . . 10 UFT H6 . 52791 1 86 . 1 . 1 10 10 UFT C1' C 13 88.81 0.20 . 1 . . . . . 10 UFT C1' . 52791 1 87 . 1 . 1 10 10 UFT C2' C 13 92.015 0.20 . 1 . . . . . 10 UFT C2' . 52791 1 88 . 1 . 1 10 10 UFT C3' C 13 70.89 0.20 . 1 . . . . . 10 UFT C3' . 52791 1 89 . 1 . 1 10 10 UFT C4' C 13 80.28 0.20 . 1 . . . . . 10 UFT C4' . 52791 1 90 . 1 . 1 10 10 UFT C5 C 13 102.3 0.20 . 1 . . . . . 10 UFT C5 . 52791 1 91 . 1 . 1 10 10 UFT C6 C 13 136.1 0.20 . 1 . . . . . 10 UFT C6 . 52791 1 92 . 1 . 1 10 10 UFT F2' F 19 -197.3 0.05 . 1 . . . . . 10 UFT F2' . 52791 1 93 . 1 . 1 11 11 OMG H2' H 1 4.486 0.023 . 1 . . . . . 11 OMG H2' . 52791 1 94 . 1 . 1 11 11 OMG H3' H 1 4.328 0.023 . 1 . . . . . 11 OMG H3' . 52791 1 95 . 1 . 1 11 11 OMG H5' H 1 4.096 0.023 . 2 . . . . . 11 OMG H5' . 52791 1 96 . 1 . 1 11 11 OMG H5'' H 1 4.268 0.023 . 2 . . . . . 11 OMG H5'' . 52791 1 97 . 1 . 1 11 11 OMG H8 H 1 7.071 0.023 . 1 . . . . . 11 OMG H8 . 52791 1 98 . 1 . 1 11 11 OMG HM21 H 1 3.647 0.023 . 1 . . . . . 11 OMG HM21 . 52791 1 99 . 1 . 1 11 11 OMG HM22 H 1 3.647 0.023 . 1 . . . . . 11 OMG HM22 . 52791 1 100 . 1 . 1 11 11 OMG HM23 H 1 3.647 0.023 . 1 . . . . . 11 OMG HM23 . 52791 1 101 . 1 . 1 11 11 OMG C2' C 13 80.56 0.20 . 1 . . . . . 11 OMG C2' . 52791 1 102 . 1 . 1 11 11 OMG C3' C 13 70.34 0.20 . 1 . . . . . 11 OMG C3' . 52791 1 103 . 1 . 1 11 11 OMG C5' C 13 64.14 0.20 . 1 . . . . . 11 OMG C5' . 52791 1 104 . 1 . 1 11 11 OMG C8 C 13 133.3 0.20 . 1 . . . . . 11 OMG C8 . 52791 1 105 . 1 . 1 11 11 OMG CM2 C 13 58.78 0.20 . 1 . . . . . 11 OMG CM2 . 52791 1 106 . 1 . 1 12 12 A39 H1' H 1 5.499 0.023 . 1 . . . . . 12 A39 H1' . 52791 1 107 . 1 . 1 12 12 A39 H5'1 H 1 4.026 0.023 . 1 . . . . . 12 A39 H5'1 . 52791 1 108 . 1 . 1 12 12 A39 H5'2 H 1 4.026 0.023 . 1 . . . . . 12 A39 H5'2 . 52791 1 109 . 1 . 1 12 12 A39 H8 H 1 7.983 0.023 . 1 . . . . . 12 A39 H8 . 52791 1 110 . 1 . 1 12 12 A39 HH31 H 1 3.368 0.023 . 1 . . . . . 12 A39 HH31 . 52791 1 111 . 1 . 1 12 12 A39 HH32 H 1 3.368 0.023 . 1 . . . . . 12 A39 HH32 . 52791 1 112 . 1 . 1 12 12 A39 HH33 H 1 3.368 0.023 . 1 . . . . . 12 A39 HH33 . 52791 1 113 . 1 . 1 12 12 A39 C1' C 13 82.31 0.20 . 1 . . . . . 12 A39 C1' . 52791 1 114 . 1 . 1 12 12 A39 C3' C 13 73.22 0.20 . 1 . . . . . 12 A39 C3' . 52791 1 115 . 1 . 1 12 12 A39 C5' C 13 64.3 0.20 . 1 . . . . . 12 A39 C5' . 52791 1 116 . 1 . 1 12 12 A39 C8 C 13 136 0.20 . 1 . . . . . 12 A39 C8 . 52791 1 117 . 1 . 1 12 12 A39 CH3 C 13 57.64 0.20 . 1 . . . . . 12 A39 CH3 . 52791 1 118 . 1 . 1 13 13 A39 H1' H 1 5.74 0.023 . 1 . . . . . 13 A39 H1' . 52791 1 119 . 1 . 1 13 13 A39 H2' H 1 5.447 0.023 . 1 . . . . . 13 A39 H2' . 52791 1 120 . 1 . 1 13 13 A39 H8 H 1 8.138 0.023 . 1 . . . . . 13 A39 H8 . 52791 1 121 . 1 . 1 13 13 A39 HH31 H 1 3.083 0.023 . 1 . . . . . 13 A39 HH31 . 52791 1 122 . 1 . 1 13 13 A39 HH32 H 1 3.083 0.023 . 1 . . . . . 13 A39 HH32 . 52791 1 123 . 1 . 1 13 13 A39 HH33 H 1 3.083 0.023 . 1 . . . . . 13 A39 HH33 . 52791 1 124 . 1 . 1 13 13 A39 C1' C 13 85.94 0.20 . 1 . . . . . 13 A39 C1' . 52791 1 125 . 1 . 1 13 13 A39 C2' C 13 83.48 0.20 . 1 . . . . . 13 A39 C2' . 52791 1 126 . 1 . 1 13 13 A39 C3' C 13 72.75 0.20 . 1 . . . . . 13 A39 C3' . 52791 1 127 . 1 . 1 13 13 A39 C8 C 13 139.3 0.20 . 1 . . . . . 13 A39 C8 . 52791 1 128 . 1 . 1 13 13 A39 CH3 C 13 57.3 0.20 . 1 . . . . . 13 A39 CH3 . 52791 1 129 . 1 . 1 14 14 UFT H1' H 1 6.0535 0.023 . 1 . . . . . 14 UFT H1' . 52791 1 130 . 1 . 1 14 14 UFT H2' H 1 5.3885 0.023 . 1 . . . . . 14 UFT H2' . 52791 1 131 . 1 . 1 14 14 UFT H3' H 1 4.765 0.023 . 1 . . . . . 14 UFT H3' . 52791 1 132 . 1 . 1 14 14 UFT H4' H 1 4.517 0.023 . 1 . . . . . 14 UFT H4' . 52791 1 133 . 1 . 1 14 14 UFT H5 H 1 5.879 0.023 . 1 . . . . . 14 UFT H5 . 52791 1 134 . 1 . 1 14 14 UFT H5' H 1 4.265 0.023 . 2 . . . . . 14 UFT H5' . 52791 1 135 . 1 . 1 14 14 UFT H5'A H 1 4.521 0.023 . 2 . . . . . 14 UFT H5'A . 52791 1 136 . 1 . 1 14 14 UFT H6 H 1 7.814 0.023 . 1 . . . . . 14 UFT H6 . 52791 1 137 . 1 . 1 14 14 UFT C1' C 13 90.03 0.20 . 1 . . . . . 14 UFT C1' . 52791 1 138 . 1 . 1 14 14 UFT C2' C 13 91.585 0.20 . 1 . . . . . 14 UFT C2' . 52791 1 139 . 1 . 1 14 14 UFT C3' C 13 72.17 0.20 . 1 . . . . . 14 UFT C3' . 52791 1 140 . 1 . 1 14 14 UFT C4' C 13 80.62 0.20 . 1 . . . . . 14 UFT C4' . 52791 1 141 . 1 . 1 14 14 UFT C5 C 13 102.3 0.20 . 1 . . . . . 14 UFT C5 . 52791 1 142 . 1 . 1 14 14 UFT C5' C 13 65.3 0.20 . 1 . . . . . 14 UFT C5' . 52791 1 143 . 1 . 1 14 14 UFT C6 C 13 142.8 0.20 . 1 . . . . . 14 UFT C6 . 52791 1 144 . 1 . 1 14 14 UFT F2' F 19 -199.6 0.05 . 1 . . . . . 14 UFT F2' . 52791 1 145 . 1 . 1 15 15 OMG H3' H 1 4.258 0.023 . 1 . . . . . 15 OMG H3' . 52791 1 146 . 1 . 1 15 15 OMG H8 H 1 7.752 0.023 . 1 . . . . . 15 OMG H8 . 52791 1 147 . 1 . 1 15 15 OMG HM21 H 1 3.543 0.023 . 1 . . . . . 15 OMG HM21 . 52791 1 148 . 1 . 1 15 15 OMG HM22 H 1 3.543 0.023 . 1 . . . . . 15 OMG HM22 . 52791 1 149 . 1 . 1 15 15 OMG HM23 H 1 3.543 0.023 . 1 . . . . . 15 OMG HM23 . 52791 1 150 . 1 . 1 15 15 OMG C3' C 13 70.43 0.20 . 1 . . . . . 15 OMG C3' . 52791 1 151 . 1 . 1 15 15 OMG C8 C 13 135.2 0.20 . 1 . . . . . 15 OMG C8 . 52791 1 152 . 1 . 1 15 15 OMG CM2 C 13 56.95 0.20 . 1 . . . . . 15 OMG CM2 . 52791 1 153 . 1 . 1 16 16 CFZ H1' H 1 5.744 0.023 . 1 . . . . . 16 CFZ H1' . 52791 1 154 . 1 . 1 16 16 CFZ H2' H 1 5.014 0.023 . 1 . . . . . 16 CFZ H2' . 52791 1 155 . 1 . 1 16 16 CFZ H3' H 1 4.38 0.023 . 1 . . . . . 16 CFZ H3' . 52791 1 156 . 1 . 1 16 16 CFZ H5 H 1 5.281 0.023 . 1 . . . . . 16 CFZ H5 . 52791 1 157 . 1 . 1 16 16 CFZ H5' H 1 4.021 0.023 . 2 . . . . . 16 CFZ H5' . 52791 1 158 . 1 . 1 16 16 CFZ H5'A H 1 4.234 0.023 . 2 . . . . . 16 CFZ H5'A . 52791 1 159 . 1 . 1 16 16 CFZ H6 H 1 7.499 0.023 . 1 . . . . . 16 CFZ H6 . 52791 1 160 . 1 . 1 16 16 CFZ C1' C 13 88.44 0.20 . 1 . . . . . 16 CFZ C1' . 52791 1 161 . 1 . 1 16 16 CFZ C2' C 13 91.75 0.20 . 1 . . . . . 16 CFZ C2' . 52791 1 162 . 1 . 1 16 16 CFZ C3' C 13 68.78 0.20 . 1 . . . . . 16 CFZ C3' . 52791 1 163 . 1 . 1 16 16 CFZ C5 C 13 95.05 0.20 . 1 . . . . . 16 CFZ C5 . 52791 1 164 . 1 . 1 16 16 CFZ C5' C 13 61.15 0.20 . 1 . . . . . 16 CFZ C5' . 52791 1 165 . 1 . 1 16 16 CFZ C6 C 13 138 0.20 . 1 . . . . . 16 CFZ C6 . 52791 1 166 . 1 . 1 16 16 CFZ F2' F 19 -200.3 0.05 . 1 . . . . . 16 CFZ F2' . 52791 1 167 . 1 . 1 17 17 UFT H1' H 1 5.7865 0.023 . 1 . . . . . 17 UFT H1' . 52791 1 168 . 1 . 1 17 17 UFT H2' H 1 5.0425 0.023 . 1 . . . . . 17 UFT H2' . 52791 1 169 . 1 . 1 17 17 UFT H3' H 1 4.55 0.023 . 1 . . . . . 17 UFT H3' . 52791 1 170 . 1 . 1 17 17 UFT H5 H 1 5.497 0.023 . 1 . . . . . 17 UFT H5 . 52791 1 171 . 1 . 1 17 17 UFT H5' H 1 4.063 0.023 . 2 . . . . . 17 UFT H5' . 52791 1 172 . 1 . 1 17 17 UFT H5'A H 1 4.364 0.023 . 2 . . . . . 17 UFT H5'A . 52791 1 173 . 1 . 1 17 17 UFT H6 H 1 7.52 0.023 . 1 . . . . . 17 UFT H6 . 52791 1 174 . 1 . 1 17 17 UFT C1' C 13 88.015 0.20 . 1 . . . . . 17 UFT C1' . 52791 1 175 . 1 . 1 17 17 UFT C2' C 13 91.725 0.20 . 1 . . . . . 17 UFT C2' . 52791 1 176 . 1 . 1 17 17 UFT C3' C 13 69.315 0.20 . 1 . . . . . 17 UFT C3' . 52791 1 177 . 1 . 1 17 17 UFT C5 C 13 101.7 0.20 . 1 . . . . . 17 UFT C5 . 52791 1 178 . 1 . 1 17 17 UFT C5' C 13 61.35 0.20 . 1 . . . . . 17 UFT C5' . 52791 1 179 . 1 . 1 17 17 UFT C6 C 13 137.3 0.20 . 1 . . . . . 17 UFT C6 . 52791 1 180 . 1 . 1 17 17 UFT F2' F 19 -199.6 0.05 . 1 . . . . . 17 UFT F2' . 52791 1 181 . 1 . 1 18 18 UFT H1' H 1 5.7155 0.023 . 1 . . . . . 18 UFT H1' . 52791 1 182 . 1 . 1 18 18 UFT H2' H 1 4.964 0.023 . 1 . . . . . 18 UFT H2' . 52791 1 183 . 1 . 1 18 18 UFT H3' H 1 4.597 0.023 . 1 . . . . . 18 UFT H3' . 52791 1 184 . 1 . 1 18 18 UFT H4' H 1 4.229 0.023 . 1 . . . . . 18 UFT H4' . 52791 1 185 . 1 . 1 18 18 UFT H5 H 1 5.239 0.023 . 1 . . . . . 18 UFT H5 . 52791 1 186 . 1 . 1 18 18 UFT H5' H 1 4.013 0.023 . 2 . . . . . 18 UFT H5' . 52791 1 187 . 1 . 1 18 18 UFT H5'A H 1 4.097 0.023 . 2 . . . . . 18 UFT H5'A . 52791 1 188 . 1 . 1 18 18 UFT H6 H 1 7.356 0.023 . 1 . . . . . 18 UFT H6 . 52791 1 189 . 1 . 1 18 18 UFT C1' C 13 87.92 0.20 . 1 . . . . . 18 UFT C1' . 52791 1 190 . 1 . 1 18 18 UFT C2' C 13 92.27 0.20 . 1 . . . . . 18 UFT C2' . 52791 1 191 . 1 . 1 18 18 UFT C3' C 13 70.255 0.20 . 1 . . . . . 18 UFT C3' . 52791 1 192 . 1 . 1 18 18 UFT C4' C 13 81.09 0.20 . 1 . . . . . 18 UFT C4' . 52791 1 193 . 1 . 1 18 18 UFT C5 C 13 101.9 0.20 . 1 . . . . . 18 UFT C5 . 52791 1 194 . 1 . 1 18 18 UFT C5' C 13 62.8 0.20 . 1 . . . . . 18 UFT C5' . 52791 1 195 . 1 . 1 18 18 UFT C6 C 13 139.2 0.20 . 1 . . . . . 18 UFT C6 . 52791 1 196 . 1 . 1 18 18 UFT F2' F 19 -200 0.05 . 1 . . . . . 18 UFT F2' . 52791 1 197 . 1 . 1 19 19 A39 H1' H 1 6.017 0.023 . 1 . . . . . 19 A39 H1' . 52791 1 198 . 1 . 1 19 19 A39 H2' H 1 4.334 0.023 . 1 . . . . . 19 A39 H2' . 52791 1 199 . 1 . 1 19 19 A39 H4' H 1 4.394 0.023 . 1 . . . . . 19 A39 H4' . 52791 1 200 . 1 . 1 19 19 A39 H8 H 1 8.115 0.023 . 1 . . . . . 19 A39 H8 . 52791 1 201 . 1 . 1 19 19 A39 HH31 H 1 3.399 0.023 . 1 . . . . . 19 A39 HH31 . 52791 1 202 . 1 . 1 19 19 A39 HH32 H 1 3.399 0.023 . 1 . . . . . 19 A39 HH32 . 52791 1 203 . 1 . 1 19 19 A39 HH33 H 1 3.399 0.023 . 1 . . . . . 19 A39 HH33 . 52791 1 204 . 1 . 1 19 19 A39 C1' C 13 85.5 0.20 . 1 . . . . . 19 A39 C1' . 52791 1 205 . 1 . 1 19 19 A39 C2' C 13 80.39 0.20 . 1 . . . . . 19 A39 C2' . 52791 1 206 . 1 . 1 19 19 A39 C3' C 13 72.2 0.20 . 1 . . . . . 19 A39 C3' . 52791 1 207 . 1 . 1 19 19 A39 C4' C 13 81.02 0.20 . 1 . . . . . 19 A39 C4' . 52791 1 208 . 1 . 1 19 19 A39 C8 C 13 138.5 0.20 . 1 . . . . . 19 A39 C8 . 52791 1 209 . 1 . 1 19 19 A39 CH3 C 13 57.92 0.20 . 1 . . . . . 19 A39 CH3 . 52791 1 210 . 1 . 1 20 20 UFT H5 H 1 5.503 0.023 . 1 . . . . . 20 UFT H5 . 52791 1 211 . 1 . 1 20 20 UFT H6 H 1 7.699 0.023 . 1 . . . . . 20 UFT H6 . 52791 1 212 . 1 . 1 20 20 UFT C6 C 13 139 0.20 . 1 . . . . . 20 UFT C6 . 52791 1 213 . 1 . 1 20 20 UFT F2' F 19 -200.5 0.05 . 1 . . . . . 20 UFT F2' . 52791 1 214 . 1 . 1 21 21 A39 H8 H 1 8.019 0.023 . 1 . . . . . 21 A39 H8 . 52791 1 215 . 1 . 1 21 21 A39 C8 C 13 137.5 0.20 . 1 . . . . . 21 A39 C8 . 52791 1 216 . 1 . 1 22 22 CFZ H5 H 1 5.123 0.023 . 1 . . . . . 22 CFZ H5 . 52791 1 217 . 1 . 1 22 22 CFZ H6 H 1 7.463 0.023 . 1 . . . . . 22 CFZ H6 . 52791 1 218 . 1 . 1 24 24 UFT H5 H 1 5.71 0.023 . 1 . . . . . 24 UFT H5 . 52791 1 219 . 1 . 1 24 24 UFT H6 H 1 7.749 0.023 . 1 . . . . . 24 UFT H6 . 52791 1 220 . 1 . 1 24 24 UFT C6 C 13 138.5 0.20 . 1 . . . . . 24 UFT C6 . 52791 1 221 . 1 . 1 24 24 UFT F2' F 19 -200.3 0.05 . 1 . . . . . 24 UFT F2' . 52791 1 222 . 1 . 1 25 25 CFZ H5 H 1 5.454 0.023 . 1 . . . . . 25 CFZ H5 . 52791 1 223 . 1 . 1 25 25 CFZ H6 H 1 7.541 0.023 . 1 . . . . . 25 CFZ H6 . 52791 1 224 . 1 . 1 25 25 CFZ C6 C 13 138.8 0.20 . 1 . . . . . 25 CFZ C6 . 52791 1 225 . 1 . 1 26 26 CFZ H5 H 1 5.39 0.023 . 1 . . . . . 26 CFZ H5 . 52791 1 226 . 1 . 1 26 26 CFZ H6 H 1 7.622 0.023 . 1 . . . . . 26 CFZ H6 . 52791 1 227 . 1 . 1 26 26 CFZ C6 C 13 138.5 0.20 . 1 . . . . . 26 CFZ C6 . 52791 1 228 . 1 . 1 27 27 OMG H8 H 1 7.565 0.023 . 1 . . . . . 27 OMG H8 . 52791 1 229 . 1 . 1 27 27 OMG C8 C 13 136.7 0.20 . 1 . . . . . 27 OMG C8 . 52791 1 230 . 1 . 1 28 28 HTM H1' H 1 5.82 0.023 . 1 . . . . . 28 HTM H1' . 52791 1 231 . 1 . 1 28 28 HTM H2'1 H 1 2.31 0.023 . 1 . . . . . 28 HTM H2'1 . 52791 1 232 . 1 . 1 28 28 HTM H2'2 H 1 2.31 0.023 . 1 . . . . . 28 HTM H2'2 . 52791 1 233 . 1 . 1 28 28 HTM H4' H 1 3.513 0.023 . 1 . . . . . 28 HTM H4' . 52791 1 234 . 1 . 1 28 28 HTM H6 H 1 7.36 0.023 . 1 . . . . . 28 HTM H6 . 52791 1 235 . 1 . 1 28 28 HTM HM51 H 1 1.551 0.023 . 1 . . . . . 28 HTM HM51 . 52791 1 236 . 1 . 1 28 28 HTM HM52 H 1 1.551 0.023 . 1 . . . . . 28 HTM HM52 . 52791 1 237 . 1 . 1 28 28 HTM HM53 H 1 1.551 0.023 . 1 . . . . . 28 HTM HM53 . 52791 1 238 . 1 . 1 28 28 HTM C1' C 13 85.79 0.20 . 1 . . . . . 28 HTM C1' . 52791 1 239 . 1 . 1 28 28 HTM C2' C 13 158.1 0.20 . 1 . . . . . 28 HTM C2' . 52791 1 240 . 1 . 1 28 28 HTM C3' C 13 76.64 0.20 . 1 . . . . . 28 HTM C3' . 52791 1 241 . 1 . 1 28 28 HTM C4' C 13 86.72 0.20 . 1 . . . . . 28 HTM C4' . 52791 1 242 . 1 . 1 28 28 HTM C5' C 13 61.32 0.20 . 1 . . . . . 28 HTM C5' . 52791 1 243 . 1 . 1 28 28 HTM C5M C 13 131.5 0.20 . 1 . . . . . 28 HTM C5M . 52791 1 244 . 1 . 1 28 28 HTM C6 C 13 136.5 0.20 . 1 . . . . . 28 HTM C6 . 52791 1 stop_ save_