################################### # 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 52938 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shift list unmethylated Erm-RNA 298K' _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _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 . _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-13C HSQC' . . . 52938 1 2 '2D 1H-15N TROSY' . . . 52938 1 3 '2D 1H-13C HSQC' . . . 52938 1 4 '2D 1H-1H TOCSY' . . . 52938 1 6 '3D HCCH-COSY' . . . 52938 1 7 '2D 1H-1H NOESY' . . . 52938 1 8 '2D 1H-15N HSQC' . . . 52938 1 10 '2D 1H-13C HSQC' . . . 52938 1 12 '2D HCCNH-TOCSY' . . . 52938 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 2 $software_2 . . 52938 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 G H1' H 1 5.823 0.002 . 1 . . . . . -1 G H1' . 52938 1 2 . 1 . 1 1 1 G H2' H 1 4.928 0.000 . 1 . . . . . -1 G H2' . 52938 1 3 . 1 . 1 1 1 G H3' H 1 4.699 0.005 . 1 . . . . . -1 G H3' . 52938 1 4 . 1 . 1 1 1 G H4' H 1 4.560 0.000 . 1 . . . . . -1 G H4' . 52938 1 5 . 1 . 1 1 1 G H5' H 1 4.274 0.001 . 1 . . . . . -1 G H5' . 52938 1 6 . 1 . 1 1 1 G H5'' H 1 4.423 0.002 . 1 . . . . . -1 G H5'' . 52938 1 7 . 1 . 1 1 1 G H8 H 1 8.131 0.010 . 1 . . . . . -1 G H8 . 52938 1 8 . 1 . 1 1 1 G C1' C 13 91.575 0.000 . 1 . . . . . -1 G C1' . 52938 1 9 . 1 . 1 1 1 G C2' C 13 74.969 0.000 . 1 . . . . . -1 G C2' . 52938 1 10 . 1 . 1 1 1 G C3' C 13 74.830 0.000 . 1 . . . . . -1 G C3' . 52938 1 11 . 1 . 1 1 1 G C4' C 13 83.258 0.000 . 1 . . . . . -1 G C4' . 52938 1 12 . 1 . 1 1 1 G C5' C 13 67.247 0.000 . 1 . . . . . -1 G C5' . 52938 1 13 . 1 . 1 1 1 G C8 C 13 139.168 0.000 . 1 . . . . . -1 G C8 . 52938 1 14 . 1 . 1 1 1 G N7 N 15 232.424 0.000 . 1 . . . . . -1 G N7 . 52938 1 15 . 1 . 1 2 2 G H1 H 1 13.290 0.025 . 1 . . . . . 47 G H1 . 52938 1 16 . 1 . 1 2 2 G H1' H 1 5.907 0.000 . 1 . . . . . 47 G H1' . 52938 1 17 . 1 . 1 2 2 G H2' H 1 4.555 0.000 . 1 . . . . . 47 G H2' . 52938 1 18 . 1 . 1 2 2 G H3' H 1 4.536 0.000 . 1 . . . . . 47 G H3' . 52938 1 19 . 1 . 1 2 2 G H4' H 1 4.530 0.000 . 1 . . . . . 47 G H4' . 52938 1 20 . 1 . 1 2 2 G H5' H 1 4.248 0.000 . 1 . . . . . 47 G H5' . 52938 1 21 . 1 . 1 2 2 G H8 H 1 7.555 0.002 . 1 . . . . . 47 G H8 . 52938 1 22 . 1 . 1 2 2 G C1' C 13 93.057 0.007 . 1 . . . . . 47 G C1' . 52938 1 23 . 1 . 1 2 2 G C2' C 13 75.392 0.000 . 1 . . . . . 47 G C2' . 52938 1 24 . 1 . 1 2 2 G C3' C 13 72.974 0.000 . 1 . . . . . 47 G C3' . 52938 1 25 . 1 . 1 2 2 G C4 C 13 151.527 0.000 . 1 . . . . . 47 G C4 . 52938 1 26 . 1 . 1 2 2 G C4' C 13 82.355 0.000 . 1 . . . . . 47 G C4' . 52938 1 27 . 1 . 1 2 2 G C5 C 13 118.358 0.000 . 1 . . . . . 47 G C5 . 52938 1 28 . 1 . 1 2 2 G C5' C 13 66.180 0.000 . 1 . . . . . 47 G C5' . 52938 1 29 . 1 . 1 2 2 G C6 C 13 161.205 0.000 . 1 . . . . . 47 G C6 . 52938 1 30 . 1 . 1 2 2 G C8 C 13 136.686 0.024 . 1 . . . . . 47 G C8 . 52938 1 31 . 1 . 1 2 2 G N1 N 15 148.404 0.000 . 1 . . . . . 47 G N1 . 52938 1 32 . 1 . 1 2 2 G N7 N 15 233.624 0.000 . 1 . . . . . 47 G N7 . 52938 1 33 . 1 . 1 2 2 G N9 N 15 169.308 0.000 . 1 . . . . . 47 G N9 . 52938 1 34 . 1 . 1 3 3 C H1' H 1 5.558 0.002 . 1 . . . . . 48 C H1' . 52938 1 35 . 1 . 1 3 3 C H2' H 1 4.598 0.000 . 1 . . . . . 48 C H2' . 52938 1 36 . 1 . 1 3 3 C H3' H 1 4.488 0.000 . 1 . . . . . 48 C H3' . 52938 1 37 . 1 . 1 3 3 C H4' H 1 4.417 0.000 . 1 . . . . . 48 C H4' . 52938 1 38 . 1 . 1 3 3 C H5 H 1 5.237 0.002 . 1 . . . . . 48 C H5 . 52938 1 39 . 1 . 1 3 3 C H5' H 1 4.100 0.000 . 1 . . . . . 48 C H5' . 52938 1 40 . 1 . 1 3 3 C H6 H 1 7.589 0.002 . 1 . . . . . 48 C H6 . 52938 1 41 . 1 . 1 3 3 C H41 H 1 8.367 0.001 . 1 . . . . . 48 C H41 . 52938 1 42 . 1 . 1 3 3 C H42 H 1 6.712 0.002 . 1 . . . . . 48 C H42 . 52938 1 43 . 1 . 1 3 3 C C1' C 13 93.742 0.017 . 1 . . . . . 48 C C1' . 52938 1 44 . 1 . 1 3 3 C C2' C 13 75.717 0.000 . 1 . . . . . 48 C C2' . 52938 1 45 . 1 . 1 3 3 C C3' C 13 72.148 0.000 . 1 . . . . . 48 C C3' . 52938 1 46 . 1 . 1 3 3 C C4' C 13 81.998 0.000 . 1 . . . . . 48 C C4' . 52938 1 47 . 1 . 1 3 3 C C5 C 13 97.646 0.000 . 1 . . . . . 48 C C5 . 52938 1 48 . 1 . 1 3 3 C C5' C 13 64.365 0.000 . 1 . . . . . 48 C C5' . 52938 1 49 . 1 . 1 3 3 C C6 C 13 140.497 0.003 . 1 . . . . . 48 C C6 . 52938 1 50 . 1 . 1 4 4 G H1 H 1 12.042 0.025 . 1 . . . . . 49 G H1 . 52938 1 51 . 1 . 1 4 4 G H1' H 1 5.699 0.000 . 1 . . . . . 49 G H1' . 52938 1 52 . 1 . 1 4 4 G H2' H 1 4.524 0.000 . 1 . . . . . 49 G H2' . 52938 1 53 . 1 . 1 4 4 G H3' H 1 4.500 0.001 . 1 . . . . . 49 G H3' . 52938 1 54 . 1 . 1 4 4 G H4' H 1 4.441 0.000 . 1 . . . . . 49 G H4' . 52938 1 55 . 1 . 1 4 4 G H5' H 1 4.127 0.004 . 1 . . . . . 49 G H5' . 52938 1 56 . 1 . 1 4 4 G H8 H 1 7.490 0.002 . 1 . . . . . 49 G H8 . 52938 1 57 . 1 . 1 4 4 G C1' C 13 93.109 0.015 . 1 . . . . . 49 G C1' . 52938 1 58 . 1 . 1 4 4 G C2' C 13 75.484 0.000 . 1 . . . . . 49 G C2' . 52938 1 59 . 1 . 1 4 4 G C3' C 13 72.978 0.000 . 1 . . . . . 49 G C3' . 52938 1 60 . 1 . 1 4 4 G C4' C 13 82.169 0.000 . 1 . . . . . 49 G C4' . 52938 1 61 . 1 . 1 4 4 G C5' C 13 65.911 0.000 . 1 . . . . . 49 G C5' . 52938 1 62 . 1 . 1 4 4 G C8 C 13 136.248 0.027 . 1 . . . . . 49 G C8 . 52938 1 63 . 1 . 1 4 4 G N1 N 15 146.386 0.000 . 1 . . . . . 49 G N1 . 52938 1 64 . 1 . 1 4 4 G N7 N 15 235.072 0.000 . 1 . . . . . 49 G N7 . 52938 1 65 . 1 . 1 4 4 G N9 N 15 168.900 0.000 . 1 . . . . . 49 G N9 . 52938 1 66 . 1 . 1 5 5 A H1' H 1 5.942 0.001 . 1 . . . . . 50 A H1' . 52938 1 67 . 1 . 1 5 5 A H2 H 1 7.700 0.002 . 1 . . . . . 50 A H2 . 52938 1 68 . 1 . 1 5 5 A H2' H 1 4.546 0.001 . 1 . . . . . 50 A H2' . 52938 1 69 . 1 . 1 5 5 A H3' H 1 4.603 0.001 . 1 . . . . . 50 A H3' . 52938 1 70 . 1 . 1 5 5 A H4' H 1 4.487 0.000 . 1 . . . . . 50 A H4' . 52938 1 71 . 1 . 1 5 5 A H5' H 1 4.118 0.000 . 1 . . . . . 50 A H5' . 52938 1 72 . 1 . 1 5 5 A H5'' H 1 4.595 0.000 . 1 . . . . . 50 A H5'' . 52938 1 73 . 1 . 1 5 5 A H8 H 1 7.837 0.001 . 1 . . . . . 50 A H8 . 52938 1 74 . 1 . 1 5 5 A C1' C 13 92.904 0.008 . 1 . . . . . 50 A C1' . 52938 1 75 . 1 . 1 5 5 A C2 C 13 153.800 0.000 . 1 . . . . . 50 A C2 . 52938 1 76 . 1 . 1 5 5 A C2' C 13 75.496 0.000 . 1 . . . . . 50 A C2' . 52938 1 77 . 1 . 1 5 5 A C3' C 13 72.504 0.000 . 1 . . . . . 50 A C3' . 52938 1 78 . 1 . 1 5 5 A C4 C 13 148.489 0.000 . 1 . . . . . 50 A C4 . 52938 1 79 . 1 . 1 5 5 A C4' C 13 81.894 0.000 . 1 . . . . . 50 A C4' . 52938 1 80 . 1 . 1 5 5 A C5 C 13 120.497 0.000 . 1 . . . . . 50 A C5 . 52938 1 81 . 1 . 1 5 5 A C5' C 13 64.678 0.000 . 1 . . . . . 50 A C5' . 52938 1 82 . 1 . 1 5 5 A C6 C 13 157.477 0.000 . 1 . . . . . 50 A C6 . 52938 1 83 . 1 . 1 5 5 A C8 C 13 139.266 0.013 . 1 . . . . . 50 A C8 . 52938 1 84 . 1 . 1 5 5 A N1 N 15 222.737 0.000 . 1 . . . . . 50 A N1 . 52938 1 85 . 1 . 1 5 5 A N3 N 15 212.091 0.000 . 1 . . . . . 50 A N3 . 52938 1 86 . 1 . 1 5 5 A N7 N 15 229.494 0.000 . 1 . . . . . 50 A N7 . 52938 1 87 . 1 . 1 5 5 A N9 N 15 169.604 0.000 . 1 . . . . . 50 A N9 . 52938 1 88 . 1 . 1 6 6 C H1' H 1 5.368 0.001 . 1 . . . . . 51 C H1' . 52938 1 89 . 1 . 1 6 6 C H2' H 1 4.418 0.001 . 1 . . . . . 51 C H2' . 52938 1 90 . 1 . 1 6 6 C H3' H 1 4.469 0.001 . 1 . . . . . 51 C H3' . 52938 1 91 . 1 . 1 6 6 C H4' H 1 4.380 0.001 . 1 . . . . . 51 C H4' . 52938 1 92 . 1 . 1 6 6 C H5 H 1 5.145 0.002 . 1 . . . . . 51 C H5 . 52938 1 93 . 1 . 1 6 6 C H5' H 1 4.033 0.000 . 1 . . . . . 51 C H5' . 52938 1 94 . 1 . 1 6 6 C H6 H 1 7.306 0.002 . 1 . . . . . 51 C H6 . 52938 1 95 . 1 . 1 6 6 C H41 H 1 8.184 0.001 . 1 . . . . . 51 C H41 . 52938 1 96 . 1 . 1 6 6 C H42 H 1 6.770 0.001 . 1 . . . . . 51 C H42 . 52938 1 97 . 1 . 1 6 6 C C1' C 13 93.492 0.015 . 1 . . . . . 51 C C1' . 52938 1 98 . 1 . 1 6 6 C C2' C 13 75.577 0.000 . 1 . . . . . 51 C C2' . 52938 1 99 . 1 . 1 6 6 C C3' C 13 72.415 0.000 . 1 . . . . . 51 C C3' . 52938 1 100 . 1 . 1 6 6 C C4' C 13 81.570 0.000 . 1 . . . . . 51 C C4' . 52938 1 101 . 1 . 1 6 6 C C5 C 13 97.674 0.000 . 1 . . . . . 51 C C5 . 52938 1 102 . 1 . 1 6 6 C C5' C 13 64.834 0.000 . 1 . . . . . 51 C C5' . 52938 1 103 . 1 . 1 6 6 C C6 C 13 140.026 0.000 . 1 . . . . . 51 C C6 . 52938 1 104 . 1 . 1 7 7 G H1 H 1 12.166 0.026 . 1 . . . . . 52 G H1 . 52938 1 105 . 1 . 1 7 7 G H1' H 1 5.726 0.001 . 1 . . . . . 52 G H1' . 52938 1 106 . 1 . 1 7 7 G H2' H 1 4.658 0.002 . 1 . . . . . 52 G H2' . 52938 1 107 . 1 . 1 7 7 G H3' H 1 4.447 0.001 . 1 . . . . . 52 G H3' . 52938 1 108 . 1 . 1 7 7 G H4' H 1 4.507 0.004 . 1 . . . . . 52 G H4' . 52938 1 109 . 1 . 1 7 7 G H5' H 1 4.085 0.000 . 1 . . . . . 52 G H5' . 52938 1 110 . 1 . 1 7 7 G H8 H 1 7.466 0.001 . 1 . . . . . 52 G H8 . 52938 1 111 . 1 . 1 7 7 G C1' C 13 92.757 0.006 . 1 . . . . . 52 G C1' . 52938 1 112 . 1 . 1 7 7 G C2' C 13 75.579 0.000 . 1 . . . . . 52 G C2' . 52938 1 113 . 1 . 1 7 7 G C3' C 13 73.105 0.000 . 1 . . . . . 52 G C3' . 52938 1 114 . 1 . 1 7 7 G C4' C 13 81.963 0.000 . 1 . . . . . 52 G C4' . 52938 1 115 . 1 . 1 7 7 G C5' C 13 65.882 0.000 . 1 . . . . . 52 G C5' . 52938 1 116 . 1 . 1 7 7 G C8 C 13 136.165 0.013 . 1 . . . . . 52 G C8 . 52938 1 117 . 1 . 1 7 7 G N1 N 15 146.619 0.000 . 1 . . . . . 52 G N1 . 52938 1 118 . 1 . 1 7 7 G N7 N 15 234.775 0.000 . 1 . . . . . 52 G N7 . 52938 1 119 . 1 . 1 7 7 G N9 N 15 169.172 0.000 . 1 . . . . . 52 G N9 . 52938 1 120 . 1 . 1 8 8 G H1 H 1 12.276 0.027 . 1 . . . . . 53 G H1 . 52938 1 121 . 1 . 1 8 8 G H1' H 1 5.699 0.001 . 1 . . . . . 53 G H1' . 52938 1 122 . 1 . 1 8 8 G H2' H 1 4.626 0.004 . 1 . . . . . 53 G H2' . 52938 1 123 . 1 . 1 8 8 G H3' H 1 4.460 0.003 . 1 . . . . . 53 G H3' . 52938 1 124 . 1 . 1 8 8 G H4' H 1 4.507 0.004 . 1 . . . . . 53 G H4' . 52938 1 125 . 1 . 1 8 8 G H5' H 1 4.069 0.001 . 1 . . . . . 53 G H5' . 52938 1 126 . 1 . 1 8 8 G H8 H 1 7.138 0.002 . 1 . . . . . 53 G H8 . 52938 1 127 . 1 . 1 8 8 G C1' C 13 93.049 0.000 . 1 . . . . . 53 G C1' . 52938 1 128 . 1 . 1 8 8 G C2' C 13 75.468 0.000 . 1 . . . . . 53 G C2' . 52938 1 129 . 1 . 1 8 8 G C3' C 13 73.060 0.000 . 1 . . . . . 53 G C3' . 52938 1 130 . 1 . 1 8 8 G C4 C 13 150.707 0.000 . 1 . . . . . 53 G C4 . 52938 1 131 . 1 . 1 8 8 G C4' C 13 82.061 0.000 . 1 . . . . . 53 G C4' . 52938 1 132 . 1 . 1 8 8 G C5 C 13 118.465 0.000 . 1 . . . . . 53 G C5 . 52938 1 133 . 1 . 1 8 8 G C5' C 13 65.939 0.000 . 1 . . . . . 53 G C5' . 52938 1 134 . 1 . 1 8 8 G C6 C 13 160.676 0.000 . 1 . . . . . 53 G C6 . 52938 1 135 . 1 . 1 8 8 G C8 C 13 136.081 0.032 . 1 . . . . . 53 G C8 . 52938 1 136 . 1 . 1 8 8 G N1 N 15 147.092 0.000 . 1 . . . . . 53 G N1 . 52938 1 137 . 1 . 1 8 8 G N7 N 15 234.470 0.000 . 1 . . . . . 53 G N7 . 52938 1 138 . 1 . 1 8 8 G N9 N 15 169.065 0.000 . 1 . . . . . 53 G N9 . 52938 1 139 . 1 . 1 9 9 A H1' H 1 5.952 0.002 . 1 . . . . . 54 A H1' . 52938 1 140 . 1 . 1 9 9 A H2 H 1 7.835 0.002 . 1 . . . . . 54 A H2 . 52938 1 141 . 1 . 1 9 9 A H2' H 1 4.568 0.000 . 1 . . . . . 54 A H2' . 52938 1 142 . 1 . 1 9 9 A H3' H 1 4.506 0.000 . 1 . . . . . 54 A H3' . 52938 1 143 . 1 . 1 9 9 A H4' H 1 4.490 0.000 . 1 . . . . . 54 A H4' . 52938 1 144 . 1 . 1 9 9 A H5' H 1 4.096 0.000 . 1 . . . . . 54 A H5' . 52938 1 145 . 1 . 1 9 9 A H8 H 1 7.585 0.002 . 1 . . . . . 54 A H8 . 52938 1 146 . 1 . 1 9 9 A C1' C 13 93.291 0.004 . 1 . . . . . 54 A C1' . 52938 1 147 . 1 . 1 9 9 A C2 C 13 154.073 0.000 . 1 . . . . . 54 A C2 . 52938 1 148 . 1 . 1 9 9 A C2' C 13 75.471 0.000 . 1 . . . . . 54 A C2' . 52938 1 149 . 1 . 1 9 9 A C3' C 13 72.682 0.000 . 1 . . . . . 54 A C3' . 52938 1 150 . 1 . 1 9 9 A C4 C 13 148.829 0.000 . 1 . . . . . 54 A C4 . 52938 1 151 . 1 . 1 9 9 A C4' C 13 82.082 0.000 . 1 . . . . . 54 A C4' . 52938 1 152 . 1 . 1 9 9 A C5 C 13 120.622 0.000 . 1 . . . . . 54 A C5 . 52938 1 153 . 1 . 1 9 9 A C5' C 13 64.747 0.000 . 1 . . . . . 54 A C5' . 52938 1 154 . 1 . 1 9 9 A C6 C 13 157.791 0.000 . 1 . . . . . 54 A C6 . 52938 1 155 . 1 . 1 9 9 A C8 C 13 139.121 0.015 . 1 . . . . . 54 A C8 . 52938 1 156 . 1 . 1 9 9 A N1 N 15 222.540 0.000 . 1 . . . . . 54 A N1 . 52938 1 157 . 1 . 1 9 9 A N3 N 15 213.880 0.000 . 1 . . . . . 54 A N3 . 52938 1 158 . 1 . 1 9 9 A N7 N 15 231.191 0.000 . 1 . . . . . 54 A N7 . 52938 1 159 . 1 . 1 9 9 A N9 N 15 170.528 0.000 . 1 . . . . . 54 A N9 . 52938 1 160 . 1 . 1 10 10 C H1' H 1 5.380 0.003 . 1 . . . . . 55 C H1' . 52938 1 161 . 1 . 1 10 10 C H2' H 1 4.371 0.002 . 1 . . . . . 55 C H2' . 52938 1 162 . 1 . 1 10 10 C H3' H 1 4.419 0.001 . 1 . . . . . 55 C H3' . 52938 1 163 . 1 . 1 10 10 C H4' H 1 4.453 0.000 . 1 . . . . . 55 C H4' . 52938 1 164 . 1 . 1 10 10 C H5 H 1 5.446 0.008 . 1 . . . . . 55 C H5 . 52938 1 165 . 1 . 1 10 10 C H5' H 1 4.087 0.000 . 1 . . . . . 55 C H5' . 52938 1 166 . 1 . 1 10 10 C H5'' H 1 4.555 0.001 . 1 . . . . . 55 C H5'' . 52938 1 167 . 1 . 1 10 10 C H6 H 1 7.587 0.005 . 1 . . . . . 55 C H6 . 52938 1 168 . 1 . 1 10 10 C C1' C 13 93.174 0.000 . 1 . . . . . 55 C C1' . 52938 1 169 . 1 . 1 10 10 C C2' C 13 75.986 0.000 . 1 . . . . . 55 C C2' . 52938 1 170 . 1 . 1 10 10 C C3' C 13 72.910 0.000 . 1 . . . . . 55 C C3' . 52938 1 171 . 1 . 1 10 10 C C4' C 13 82.004 0.000 . 1 . . . . . 55 C C4' . 52938 1 172 . 1 . 1 10 10 C C5 C 13 97.642 0.000 . 1 . . . . . 55 C C5 . 52938 1 173 . 1 . 1 10 10 C C5' C 13 64.523 0.000 . 1 . . . . . 55 C C5' . 52938 1 174 . 1 . 1 10 10 C C6 C 13 140.926 0.000 . 1 . . . . . 55 C C6 . 52938 1 175 . 1 . 1 11 11 G H1' H 1 5.638 0.002 . 1 . . . . . 56 G H1' . 52938 1 176 . 1 . 1 11 11 G H2' H 1 4.618 0.002 . 1 . . . . . 56 G H2' . 52938 1 177 . 1 . 1 11 11 G H3' H 1 4.348 0.001 . 1 . . . . . 56 G H3' . 52938 1 178 . 1 . 1 11 11 G H4' H 1 4.503 0.002 . 1 . . . . . 56 G H4' . 52938 1 179 . 1 . 1 11 11 G H5' H 1 4.101 0.001 . 1 . . . . . 56 G H5' . 52938 1 180 . 1 . 1 11 11 G H5'' H 1 4.420 0.002 . 1 . . . . . 56 G H5'' . 52938 1 181 . 1 . 1 11 11 G H8 H 1 7.635 0.001 . 1 . . . . . 56 G H8 . 52938 1 182 . 1 . 1 11 11 G C1' C 13 92.845 0.000 . 1 . . . . . 56 G C1' . 52938 1 183 . 1 . 1 11 11 G C2' C 13 75.356 0.000 . 1 . . . . . 56 G C2' . 52938 1 184 . 1 . 1 11 11 G C3' C 13 73.998 0.000 . 1 . . . . . 56 G C3' . 52938 1 185 . 1 . 1 11 11 G C4 C 13 151.085 0.000 . 1 . . . . . 56 G C4 . 52938 1 186 . 1 . 1 11 11 G C4' C 13 82.402 0.000 . 1 . . . . . 56 G C4' . 52938 1 187 . 1 . 1 11 11 G C5 C 13 118.554 0.000 . 1 . . . . . 56 G C5 . 52938 1 188 . 1 . 1 11 11 G C5' C 13 67.516 0.000 . 1 . . . . . 56 G C5' . 52938 1 189 . 1 . 1 11 11 G C8 C 13 137.789 0.044 . 1 . . . . . 56 G C8 . 52938 1 190 . 1 . 1 11 11 G N7 N 15 234.437 0.000 . 1 . . . . . 56 G N7 . 52938 1 191 . 1 . 1 11 11 G N9 N 15 169.397 0.000 . 1 . . . . . 56 G N9 . 52938 1 192 . 1 . 1 12 12 G H1 H 1 12.421 0.028 . 1 . . . . . 57 G H1 . 52938 1 193 . 1 . 1 12 12 G H1' H 1 5.599 0.001 . 1 . . . . . 57 G H1' . 52938 1 194 . 1 . 1 12 12 G H2' H 1 4.548 0.003 . 1 . . . . . 57 G H2' . 52938 1 195 . 1 . 1 12 12 G H3' H 1 4.408 0.002 . 1 . . . . . 57 G H3' . 52938 1 196 . 1 . 1 12 12 G H4' H 1 4.482 0.001 . 1 . . . . . 57 G H4' . 52938 1 197 . 1 . 1 12 12 G H5' H 1 4.069 0.000 . 1 . . . . . 57 G H5' . 52938 1 198 . 1 . 1 12 12 G H8 H 1 7.125 0.004 . 1 . . . . . 57 G H8 . 52938 1 199 . 1 . 1 12 12 G C1' C 13 92.811 0.006 . 1 . . . . . 57 G C1' . 52938 1 200 . 1 . 1 12 12 G C2' C 13 75.582 0.000 . 1 . . . . . 57 G C2' . 52938 1 201 . 1 . 1 12 12 G C3' C 13 73.066 0.000 . 1 . . . . . 57 G C3' . 52938 1 202 . 1 . 1 12 12 G C4 C 13 151.027 0.000 . 1 . . . . . 57 G C4 . 52938 1 203 . 1 . 1 12 12 G C4' C 13 82.306 0.000 . 1 . . . . . 57 G C4' . 52938 1 204 . 1 . 1 12 12 G C5' C 13 65.269 0.000 . 1 . . . . . 57 G C5' . 52938 1 205 . 1 . 1 12 12 G C6 C 13 160.705 0.000 . 1 . . . . . 57 G C6 . 52938 1 206 . 1 . 1 12 12 G C8 C 13 136.320 0.032 . 1 . . . . . 57 G C8 . 52938 1 207 . 1 . 1 12 12 G N1 N 15 147.176 0.000 . 1 . . . . . 57 G N1 . 52938 1 208 . 1 . 1 12 12 G N7 N 15 234.971 0.000 . 1 . . . . . 57 G N7 . 52938 1 209 . 1 . 1 12 12 G N9 N 15 169.378 0.000 . 1 . . . . . 57 G N9 . 52938 1 210 . 1 . 1 13 13 A H1' H 1 5.814 0.003 . 1 . . . . . 58 A H1' . 52938 1 211 . 1 . 1 13 13 A H2 H 1 7.776 0.002 . 1 . . . . . 58 A H2 . 52938 1 212 . 1 . 1 13 13 A H2' H 1 4.587 0.001 . 1 . . . . . 58 A H2' . 52938 1 213 . 1 . 1 13 13 A H3' H 1 4.542 0.001 . 1 . . . . . 58 A H3' . 52938 1 214 . 1 . 1 13 13 A H4' H 1 4.453 0.000 . 1 . . . . . 58 A H4' . 52938 1 215 . 1 . 1 13 13 A H5' H 1 4.102 0.001 . 1 . . . . . 58 A H5' . 52938 1 216 . 1 . 1 13 13 A H8 H 1 7.683 0.005 . 1 . . . . . 58 A H8 . 52938 1 217 . 1 . 1 13 13 A C1' C 13 92.799 0.011 . 1 . . . . . 58 A C1' . 52938 1 218 . 1 . 1 13 13 A C2 C 13 154.475 0.000 . 1 . . . . . 58 A C2 . 52938 1 219 . 1 . 1 13 13 A C2' C 13 75.769 0.000 . 1 . . . . . 58 A C2' . 52938 1 220 . 1 . 1 13 13 A C3' C 13 73.675 0.000 . 1 . . . . . 58 A C3' . 52938 1 221 . 1 . 1 13 13 A C4 C 13 148.486 0.000 . 1 . . . . . 58 A C4 . 52938 1 222 . 1 . 1 13 13 A C4' C 13 82.980 0.000 . 1 . . . . . 58 A C4' . 52938 1 223 . 1 . 1 13 13 A C5 C 13 120.214 0.000 . 1 . . . . . 58 A C5 . 52938 1 224 . 1 . 1 13 13 A C5' C 13 65.940 0.000 . 1 . . . . . 58 A C5' . 52938 1 225 . 1 . 1 13 13 A C6 C 13 156.028 0.000 . 1 . . . . . 58 A C6 . 52938 1 226 . 1 . 1 13 13 A C8 C 13 139.703 0.029 . 1 . . . . . 58 A C8 . 52938 1 227 . 1 . 1 13 13 A N1 N 15 223.322 0.000 . 1 . . . . . 58 A N1 . 52938 1 228 . 1 . 1 13 13 A N3 N 15 215.616 0.000 . 1 . . . . . 58 A N3 . 52938 1 229 . 1 . 1 13 13 A N7 N 15 231.365 0.000 . 1 . . . . . 58 A N7 . 52938 1 230 . 1 . 1 13 13 A N9 N 15 170.069 0.000 . 1 . . . . . 58 A N9 . 52938 1 231 . 1 . 1 14 14 A H1' H 1 5.523 0.004 . 1 . . . . . 59 A H1' . 52938 1 232 . 1 . 1 14 14 A H2 H 1 7.686 0.000 . 1 . . . . . 59 A H2 . 52938 1 233 . 1 . 1 14 14 A H2' H 1 4.426 0.000 . 1 . . . . . 59 A H2' . 52938 1 234 . 1 . 1 14 14 A H3' H 1 4.579 0.000 . 1 . . . . . 59 A H3' . 52938 1 235 . 1 . 1 14 14 A H4' H 1 4.440 0.000 . 1 . . . . . 59 A H4' . 52938 1 236 . 1 . 1 14 14 A H5' H 1 4.108 0.000 . 1 . . . . . 59 A H5' . 52938 1 237 . 1 . 1 14 14 A H8 H 1 7.837 0.002 . 1 . . . . . 59 A H8 . 52938 1 238 . 1 . 1 14 14 A C1' C 13 91.856 0.000 . 1 . . . . . 59 A C1' . 52938 1 239 . 1 . 1 14 14 A C2 C 13 153.953 0.000 . 1 . . . . . 59 A C2 . 52938 1 240 . 1 . 1 14 14 A C2' C 13 75.825 0.000 . 1 . . . . . 59 A C2' . 52938 1 241 . 1 . 1 14 14 A C3' C 13 74.255 0.000 . 1 . . . . . 59 A C3' . 52938 1 242 . 1 . 1 14 14 A C4' C 13 83.278 0.000 . 1 . . . . . 59 A C4' . 52938 1 243 . 1 . 1 14 14 A C5' C 13 65.837 0.000 . 1 . . . . . 59 A C5' . 52938 1 244 . 1 . 1 14 14 A C8 C 13 140.038 0.044 . 1 . . . . . 59 A C8 . 52938 1 245 . 1 . 1 14 14 A N1 N 15 220.492 0.000 . 1 . . . . . 59 A N1 . 52938 1 246 . 1 . 1 14 14 A N3 N 15 215.180 0.000 . 1 . . . . . 59 A N3 . 52938 1 247 . 1 . 1 14 14 A N7 N 15 231.551 0.000 . 1 . . . . . 59 A N7 . 52938 1 248 . 1 . 1 14 14 A N9 N 15 170.915 0.000 . 1 . . . . . 59 A N9 . 52938 1 249 . 1 . 1 15 15 A H1' H 1 5.649 0.003 . 1 . . . . . 60 A H1' . 52938 1 250 . 1 . 1 15 15 A H2 H 1 7.947 0.001 . 1 . . . . . 60 A H2 . 52938 1 251 . 1 . 1 15 15 A H2' H 1 4.454 0.004 . 1 . . . . . 60 A H2' . 52938 1 252 . 1 . 1 15 15 A H3' H 1 4.625 0.003 . 1 . . . . . 60 A H3' . 52938 1 253 . 1 . 1 15 15 A H4' H 1 4.332 0.002 . 1 . . . . . 60 A H4' . 52938 1 254 . 1 . 1 15 15 A H5' H 1 4.044 0.000 . 1 . . . . . 60 A H5' . 52938 1 255 . 1 . 1 15 15 A H5'' H 1 4.264 0.000 . 1 . . . . . 60 A H5'' . 52938 1 256 . 1 . 1 15 15 A H8 H 1 7.946 0.001 . 1 . . . . . 60 A H8 . 52938 1 257 . 1 . 1 15 15 A C1' C 13 90.897 0.000 . 1 . . . . . 60 A C1' . 52938 1 258 . 1 . 1 15 15 A C2 C 13 154.902 0.000 . 1 . . . . . 60 A C2 . 52938 1 259 . 1 . 1 15 15 A C2' C 13 76.209 0.000 . 1 . . . . . 60 A C2' . 52938 1 260 . 1 . 1 15 15 A C3' C 13 75.591 0.000 . 1 . . . . . 60 A C3' . 52938 1 261 . 1 . 1 15 15 A C4 C 13 149.565 0.000 . 1 . . . . . 60 A C4 . 52938 1 262 . 1 . 1 15 15 A C4' C 13 84.174 0.000 . 1 . . . . . 60 A C4' . 52938 1 263 . 1 . 1 15 15 A C5 C 13 120.067 0.000 . 1 . . . . . 60 A C5 . 52938 1 264 . 1 . 1 15 15 A C5' C 13 66.636 0.000 . 1 . . . . . 60 A C5' . 52938 1 265 . 1 . 1 15 15 A C6 C 13 156.915 0.000 . 1 . . . . . 60 A C6 . 52938 1 266 . 1 . 1 15 15 A C8 C 13 140.715 0.017 . 1 . . . . . 60 A C8 . 52938 1 267 . 1 . 1 15 15 A N1 N 15 224.465 0.000 . 1 . . . . . 60 A N1 . 52938 1 268 . 1 . 1 15 15 A N3 N 15 216.386 0.000 . 1 . . . . . 60 A N3 . 52938 1 269 . 1 . 1 15 15 A N7 N 15 232.097 0.000 . 1 . . . . . 60 A N7 . 52938 1 270 . 1 . 1 15 15 A N9 N 15 169.078 0.000 . 1 . . . . . 60 A N9 . 52938 1 271 . 1 . 1 16 16 G H1' H 1 5.639 0.002 . 1 . . . . . 61 G H1' . 52938 1 272 . 1 . 1 16 16 G H2' H 1 4.733 0.003 . 1 . . . . . 61 G H2' . 52938 1 273 . 1 . 1 16 16 G H3' H 1 4.691 0.001 . 1 . . . . . 61 G H3' . 52938 1 274 . 1 . 1 16 16 G H4' H 1 4.412 0.000 . 1 . . . . . 61 G H4' . 52938 1 275 . 1 . 1 16 16 G H5' H 1 4.066 0.000 . 1 . . . . . 61 G H5' . 52938 1 276 . 1 . 1 16 16 G H5'' H 1 4.203 0.001 . 1 . . . . . 61 G H5'' . 52938 1 277 . 1 . 1 16 16 G H8 H 1 7.770 0.001 . 1 . . . . . 61 G H8 . 52938 1 278 . 1 . 1 16 16 G C1' C 13 90.278 0.007 . 1 . . . . . 61 G C1' . 52938 1 279 . 1 . 1 16 16 G C2' C 13 74.820 0.000 . 1 . . . . . 61 G C2' . 52938 1 280 . 1 . 1 16 16 G C3' C 13 77.183 0.000 . 1 . . . . . 61 G C3' . 52938 1 281 . 1 . 1 16 16 G C4 C 13 153.124 0.000 . 1 . . . . . 61 G C4 . 52938 1 282 . 1 . 1 16 16 G C4' C 13 85.059 0.000 . 1 . . . . . 61 G C4' . 52938 1 283 . 1 . 1 16 16 G C5 C 13 118.223 0.000 . 1 . . . . . 61 G C5 . 52938 1 284 . 1 . 1 16 16 G C5' C 13 67.522 0.000 . 1 . . . . . 61 G C5' . 52938 1 285 . 1 . 1 16 16 G C6 C 13 160.208 0.000 . 1 . . . . . 61 G C6 . 52938 1 286 . 1 . 1 16 16 G C8 C 13 140.086 0.026 . 1 . . . . . 61 G C8 . 52938 1 287 . 1 . 1 16 16 G N7 N 15 235.474 0.000 . 1 . . . . . 61 G N7 . 52938 1 288 . 1 . 1 16 16 G N9 N 15 166.725 0.000 . 1 . . . . . 61 G N9 . 52938 1 289 . 1 . 1 17 17 A H1' H 1 5.967 0.002 . 1 . . . . . 62 A H1' . 52938 1 290 . 1 . 1 17 17 A H2 H 1 8.021 0.000 . 1 . . . . . 62 A H2 . 52938 1 291 . 1 . 1 17 17 A H2' H 1 4.802 0.003 . 1 . . . . . 62 A H2' . 52938 1 292 . 1 . 1 17 17 A H3' H 1 4.698 0.002 . 1 . . . . . 62 A H3' . 52938 1 293 . 1 . 1 17 17 A H4' H 1 4.530 0.002 . 1 . . . . . 62 A H4' . 52938 1 294 . 1 . 1 17 17 A H5' H 1 4.198 0.002 . 1 . . . . . 62 A H5' . 52938 1 295 . 1 . 1 17 17 A H5'' H 1 4.364 0.000 . 1 . . . . . 62 A H5'' . 52938 1 296 . 1 . 1 17 17 A H8 H 1 8.273 0.002 . 1 . . . . . 62 A H8 . 52938 1 297 . 1 . 1 17 17 A C1' C 13 91.465 0.000 . 1 . . . . . 62 A C1' . 52938 1 298 . 1 . 1 17 17 A C2 C 13 154.895 0.000 . 1 . . . . . 62 A C2 . 52938 1 299 . 1 . 1 17 17 A C2' C 13 75.819 0.000 . 1 . . . . . 62 A C2' . 52938 1 300 . 1 . 1 17 17 A C3' C 13 75.125 0.000 . 1 . . . . . 62 A C3' . 52938 1 301 . 1 . 1 17 17 A C4 C 13 150.028 0.000 . 1 . . . . . 62 A C4 . 52938 1 302 . 1 . 1 17 17 A C4' C 13 84.206 0.000 . 1 . . . . . 62 A C4' . 52938 1 303 . 1 . 1 17 17 A C5 C 13 120.818 0.000 . 1 . . . . . 62 A C5 . 52938 1 304 . 1 . 1 17 17 A C5' C 13 66.648 0.000 . 1 . . . . . 62 A C5' . 52938 1 305 . 1 . 1 17 17 A C6 C 13 157.245 0.000 . 1 . . . . . 62 A C6 . 52938 1 306 . 1 . 1 17 17 A C8 C 13 141.525 0.011 . 1 . . . . . 62 A C8 . 52938 1 307 . 1 . 1 17 17 A N1 N 15 225.788 0.000 . 1 . . . . . 62 A N1 . 52938 1 308 . 1 . 1 17 17 A N3 N 15 217.107 0.000 . 1 . . . . . 62 A N3 . 52938 1 309 . 1 . 1 17 17 A N7 N 15 231.224 0.000 . 1 . . . . . 62 A N7 . 52938 1 310 . 1 . 1 17 17 A N9 N 15 169.168 0.000 . 1 . . . . . 62 A N9 . 52938 1 311 . 1 . 1 18 18 C H1' H 1 5.577 0.000 . 1 . . . . . 63 C H1' . 52938 1 312 . 1 . 1 18 18 C H2' H 1 4.345 0.004 . 1 . . . . . 63 C H2' . 52938 1 313 . 1 . 1 18 18 C H3' H 1 4.447 0.002 . 1 . . . . . 63 C H3' . 52938 1 314 . 1 . 1 18 18 C H4' H 1 4.457 0.000 . 1 . . . . . 63 C H4' . 52938 1 315 . 1 . 1 18 18 C H5 H 1 5.598 0.007 . 1 . . . . . 63 C H5 . 52938 1 316 . 1 . 1 18 18 C H5' H 1 4.173 0.000 . 1 . . . . . 63 C H5' . 52938 1 317 . 1 . 1 18 18 C H5'' H 1 4.175 0.000 . 1 . . . . . 63 C H5'' . 52938 1 318 . 1 . 1 18 18 C H6 H 1 7.605 0.002 . 1 . . . . . 63 C H6 . 52938 1 319 . 1 . 1 18 18 C C1' C 13 93.007 0.000 . 1 . . . . . 63 C C1' . 52938 1 320 . 1 . 1 18 18 C C2' C 13 75.946 0.000 . 1 . . . . . 63 C C2' . 52938 1 321 . 1 . 1 18 18 C C3' C 13 73.908 0.000 . 1 . . . . . 63 C C3' . 52938 1 322 . 1 . 1 18 18 C C4' C 13 83.171 0.000 . 1 . . . . . 63 C C4' . 52938 1 323 . 1 . 1 18 18 C C5 C 13 97.966 0.000 . 1 . . . . . 63 C C5 . 52938 1 324 . 1 . 1 18 18 C C5' C 13 65.957 0.000 . 1 . . . . . 63 C C5' . 52938 1 325 . 1 . 1 18 18 C C6 C 13 141.974 0.000 . 1 . . . . . 63 C C6 . 52938 1 326 . 1 . 1 19 19 C H1' H 1 5.683 0.000 . 1 . . . . . 64 C H1' . 52938 1 327 . 1 . 1 19 19 C H2' H 1 4.360 0.000 . 1 . . . . . 64 C H2' . 52938 1 328 . 1 . 1 19 19 C H5 H 1 5.868 0.003 . 1 . . . . . 64 C H5 . 52938 1 329 . 1 . 1 19 19 C H6 H 1 7.795 0.003 . 1 . . . . . 64 C H6 . 52938 1 330 . 1 . 1 19 19 C C1' C 13 93.133 0.005 . 1 . . . . . 64 C C1' . 52938 1 331 . 1 . 1 19 19 C C2' C 13 76.070 0.000 . 1 . . . . . 64 C C2' . 52938 1 332 . 1 . 1 19 19 C C5 C 13 98.816 0.000 . 1 . . . . . 64 C C5 . 52938 1 333 . 1 . 1 19 19 C C6 C 13 142.137 0.009 . 1 . . . . . 64 C C6 . 52938 1 334 . 1 . 1 20 20 C H5 H 1 5.924 0.005 . 1 . . . . . 65 C H5 . 52938 1 335 . 1 . 1 20 20 C H6 H 1 7.840 0.004 . 1 . . . . . 65 C H6 . 52938 1 336 . 1 . 1 20 20 C C5 C 13 98.917 0.000 . 1 . . . . . 65 C C5 . 52938 1 337 . 1 . 1 20 20 C C6 C 13 142.299 0.000 . 1 . . . . . 65 C C6 . 52938 1 338 . 1 . 1 21 21 C H1' H 1 5.771 0.000 . 1 . . . . . 66 C H1' . 52938 1 339 . 1 . 1 21 21 C H2' H 1 4.385 0.001 . 1 . . . . . 66 C H2' . 52938 1 340 . 1 . 1 21 21 C H3' H 1 4.453 0.000 . 1 . . . . . 66 C H3' . 52938 1 341 . 1 . 1 21 21 C H4' H 1 4.530 0.000 . 1 . . . . . 66 C H4' . 52938 1 342 . 1 . 1 21 21 C H5 H 1 5.760 0.004 . 1 . . . . . 66 C H5 . 52938 1 343 . 1 . 1 21 21 C H5' H 1 4.138 0.001 . 1 . . . . . 66 C H5' . 52938 1 344 . 1 . 1 21 21 C H6 H 1 7.797 0.005 . 1 . . . . . 66 C H6 . 52938 1 345 . 1 . 1 21 21 C H42 H 1 6.966 0.000 . 1 . . . . . 66 C H42 . 52938 1 346 . 1 . 1 21 21 C C1' C 13 93.041 0.013 . 1 . . . . . 66 C C1' . 52938 1 347 . 1 . 1 21 21 C C2' C 13 75.730 0.000 . 1 . . . . . 66 C C2' . 52938 1 348 . 1 . 1 21 21 C C3' C 13 74.371 0.000 . 1 . . . . . 66 C C3' . 52938 1 349 . 1 . 1 21 21 C C4' C 13 83.372 0.000 . 1 . . . . . 66 C C4' . 52938 1 350 . 1 . 1 21 21 C C5 C 13 98.381 0.000 . 1 . . . . . 66 C C5 . 52938 1 351 . 1 . 1 21 21 C C5' C 13 66.096 0.000 . 1 . . . . . 66 C C5' . 52938 1 352 . 1 . 1 21 21 C C6 C 13 142.005 0.007 . 1 . . . . . 66 C C6 . 52938 1 353 . 1 . 1 22 22 U H1' H 1 5.554 0.000 . 1 . . . . . 67 U H1' . 52938 1 354 . 1 . 1 22 22 U H5 H 1 5.732 0.006 . 1 . . . . . 67 U H5 . 52938 1 355 . 1 . 1 22 22 U H6 H 1 7.812 0.003 . 1 . . . . . 67 U H6 . 52938 1 356 . 1 . 1 22 22 U C1' C 13 93.748 0.000 . 1 . . . . . 67 U C1' . 52938 1 357 . 1 . 1 22 22 U C5 C 13 104.912 0.000 . 1 . . . . . 67 U C5 . 52938 1 358 . 1 . 1 22 22 U C6 C 13 141.770 0.000 . 1 . . . . . 67 U C6 . 52938 1 359 . 1 . 1 23 23 A H1' H 1 5.976 0.002 . 1 . . . . . 68 A H1' . 52938 1 360 . 1 . 1 23 23 A H2 H 1 8.049 0.007 . 1 . . . . . 68 A H2 . 52938 1 361 . 1 . 1 23 23 A H2' H 1 4.724 0.001 . 1 . . . . . 68 A H2' . 52938 1 362 . 1 . 1 23 23 A H3' H 1 4.498 0.000 . 1 . . . . . 68 A H3' . 52938 1 363 . 1 . 1 23 23 A H4' H 1 4.542 0.000 . 1 . . . . . 68 A H4' . 52938 1 364 . 1 . 1 23 23 A H5' H 1 4.188 0.002 . 1 . . . . . 68 A H5' . 52938 1 365 . 1 . 1 23 23 A H5'' H 1 4.354 0.000 . 1 . . . . . 68 A H5'' . 52938 1 366 . 1 . 1 23 23 A H8 H 1 8.346 0.006 . 1 . . . . . 68 A H8 . 52938 1 367 . 1 . 1 23 23 A C1' C 13 93.274 0.000 . 1 . . . . . 68 A C1' . 52938 1 368 . 1 . 1 23 23 A C2 C 13 149.912 0.000 . 1 . . . . . 68 A C2 . 52938 1 369 . 1 . 1 23 23 A C2' C 13 75.591 0.000 . 1 . . . . . 68 A C2' . 52938 1 370 . 1 . 1 23 23 A C3' C 13 73.213 0.000 . 1 . . . . . 68 A C3' . 52938 1 371 . 1 . 1 23 23 A C4 C 13 148.427 0.000 . 1 . . . . . 68 A C4 . 52938 1 372 . 1 . 1 23 23 A C4' C 13 82.863 0.000 . 1 . . . . . 68 A C4' . 52938 1 373 . 1 . 1 23 23 A C5' C 13 66.020 0.000 . 1 . . . . . 68 A C5' . 52938 1 374 . 1 . 1 23 23 A C8 C 13 142.320 0.038 . 1 . . . . . 68 A C8 . 52938 1 375 . 1 . 1 23 23 A N3 N 15 219.193 0.000 . 1 . . . . . 68 A N3 . 52938 1 376 . 1 . 1 23 23 A N7 N 15 234.116 0.000 . 1 . . . . . 68 A N7 . 52938 1 377 . 1 . 1 23 23 A N9 N 15 175.367 0.000 . 1 . . . . . 68 A N9 . 52938 1 378 . 1 . 1 24 24 U H1' H 1 5.354 0.007 . 1 . . . . . 69 U H1' . 52938 1 379 . 1 . 1 24 24 U H2' H 1 4.372 0.000 . 1 . . . . . 69 U H2' . 52938 1 380 . 1 . 1 24 24 U H3' H 1 4.462 0.008 . 1 . . . . . 69 U H3' . 52938 1 381 . 1 . 1 24 24 U H4' H 1 4.445 0.000 . 1 . . . . . 69 U H4' . 52938 1 382 . 1 . 1 24 24 U H5 H 1 5.349 0.003 . 1 . . . . . 69 U H5 . 52938 1 383 . 1 . 1 24 24 U H5' H 1 4.101 0.000 . 1 . . . . . 69 U H5' . 52938 1 384 . 1 . 1 24 24 U H5'' H 1 4.485 0.000 . 1 . . . . . 69 U H5'' . 52938 1 385 . 1 . 1 24 24 U H6 H 1 7.660 0.008 . 1 . . . . . 69 U H6 . 52938 1 386 . 1 . 1 24 24 U C1' C 13 93.359 0.007 . 1 . . . . . 69 U C1' . 52938 1 387 . 1 . 1 24 24 U C2' C 13 75.327 0.000 . 1 . . . . . 69 U C2' . 52938 1 388 . 1 . 1 24 24 U C3' C 13 72.553 0.000 . 1 . . . . . 69 U C3' . 52938 1 389 . 1 . 1 24 24 U C4' C 13 82.058 0.000 . 1 . . . . . 69 U C4' . 52938 1 390 . 1 . 1 24 24 U C5 C 13 103.236 0.000 . 1 . . . . . 69 U C5 . 52938 1 391 . 1 . 1 24 24 U C5' C 13 64.562 0.000 . 1 . . . . . 69 U C5' . 52938 1 392 . 1 . 1 24 24 U C6 C 13 141.461 0.003 . 1 . . . . . 69 U C6 . 52938 1 393 . 1 . 1 25 25 C H1' H 1 5.572 0.002 . 1 . . . . . 70 C H1' . 52938 1 394 . 1 . 1 25 25 C H2' H 1 4.328 0.001 . 1 . . . . . 70 C H2' . 52938 1 395 . 1 . 1 25 25 C H3' H 1 4.525 0.000 . 1 . . . . . 70 C H3' . 52938 1 396 . 1 . 1 25 25 C H4' H 1 4.444 0.002 . 1 . . . . . 70 C H4' . 52938 1 397 . 1 . 1 25 25 C H5 H 1 5.611 0.003 . 1 . . . . . 70 C H5 . 52938 1 398 . 1 . 1 25 25 C H5' H 1 4.104 0.001 . 1 . . . . . 70 C H5' . 52938 1 399 . 1 . 1 25 25 C H5'' H 1 4.532 0.001 . 1 . . . . . 70 C H5'' . 52938 1 400 . 1 . 1 25 25 C H6 H 1 7.847 0.002 . 1 . . . . . 70 C H6 . 52938 1 401 . 1 . 1 25 25 C H41 H 1 8.333 0.000 . 1 . . . . . 70 C H41 . 52938 1 402 . 1 . 1 25 25 C H42 H 1 6.938 0.001 . 1 . . . . . 70 C H42 . 52938 1 403 . 1 . 1 25 25 C C1' C 13 94.069 0.015 . 1 . . . . . 70 C C1' . 52938 1 404 . 1 . 1 25 25 C C2' C 13 75.587 0.000 . 1 . . . . . 70 C C2' . 52938 1 405 . 1 . 1 25 25 C C3' C 13 72.417 0.000 . 1 . . . . . 70 C C3' . 52938 1 406 . 1 . 1 25 25 C C4' C 13 81.833 0.000 . 1 . . . . . 70 C C4' . 52938 1 407 . 1 . 1 25 25 C C5 C 13 97.959 0.000 . 1 . . . . . 70 C C5 . 52938 1 408 . 1 . 1 25 25 C C5' C 13 64.784 0.000 . 1 . . . . . 70 C C5' . 52938 1 409 . 1 . 1 25 25 C C6 C 13 141.740 0.006 . 1 . . . . . 70 C C6 . 52938 1 410 . 1 . 1 26 26 C H1' H 1 5.453 0.001 . 1 . . . . . 71 C H1' . 52938 1 411 . 1 . 1 26 26 C H2' H 1 4.582 0.001 . 1 . . . . . 71 C H2' . 52938 1 412 . 1 . 1 26 26 C H3' H 1 4.600 0.000 . 1 . . . . . 71 C H3' . 52938 1 413 . 1 . 1 26 26 C H4' H 1 4.409 0.001 . 1 . . . . . 71 C H4' . 52938 1 414 . 1 . 1 26 26 C H5 H 1 5.456 0.003 . 1 . . . . . 71 C H5 . 52938 1 415 . 1 . 1 26 26 C H5' H 1 4.090 0.001 . 1 . . . . . 71 C H5' . 52938 1 416 . 1 . 1 26 26 C H5'' H 1 4.514 0.000 . 1 . . . . . 71 C H5'' . 52938 1 417 . 1 . 1 26 26 C H6 H 1 7.697 0.002 . 1 . . . . . 71 C H6 . 52938 1 418 . 1 . 1 26 26 C H41 H 1 8.238 0.000 . 1 . . . . . 71 C H41 . 52938 1 419 . 1 . 1 26 26 C H42 H 1 6.694 0.001 . 1 . . . . . 71 C H42 . 52938 1 420 . 1 . 1 26 26 C C1' C 13 93.852 0.016 . 1 . . . . . 71 C C1' . 52938 1 421 . 1 . 1 26 26 C C2' C 13 75.486 0.000 . 1 . . . . . 71 C C2' . 52938 1 422 . 1 . 1 26 26 C C3' C 13 72.547 0.000 . 1 . . . . . 71 C C3' . 52938 1 423 . 1 . 1 26 26 C C4' C 13 81.767 0.000 . 1 . . . . . 71 C C4' . 52938 1 424 . 1 . 1 26 26 C C5 C 13 97.995 0.000 . 1 . . . . . 71 C C5 . 52938 1 425 . 1 . 1 26 26 C C5' C 13 64.688 0.000 . 1 . . . . . 71 C C5' . 52938 1 426 . 1 . 1 26 26 C C6 C 13 141.033 0.004 . 1 . . . . . 71 C C6 . 52938 1 427 . 1 . 1 27 27 G H1 H 1 12.793 0.026 . 1 . . . . . 72 G H1 . 52938 1 428 . 1 . 1 27 27 G H1' H 1 5.688 0.001 . 1 . . . . . 72 G H1' . 52938 1 429 . 1 . 1 27 27 G H2' H 1 4.508 0.002 . 1 . . . . . 72 G H2' . 52938 1 430 . 1 . 1 27 27 G H3' H 1 4.487 0.001 . 1 . . . . . 72 G H3' . 52938 1 431 . 1 . 1 27 27 G H4' H 1 4.365 0.000 . 1 . . . . . 72 G H4' . 52938 1 432 . 1 . 1 27 27 G H5' H 1 4.097 0.001 . 1 . . . . . 72 G H5' . 52938 1 433 . 1 . 1 27 27 G H5'' H 1 4.491 0.000 . 1 . . . . . 72 G H5'' . 52938 1 434 . 1 . 1 27 27 G H8 H 1 7.551 0.001 . 1 . . . . . 72 G H8 . 52938 1 435 . 1 . 1 27 27 G C1' C 13 93.304 0.013 . 1 . . . . . 72 G C1' . 52938 1 436 . 1 . 1 27 27 G C2' C 13 75.371 0.000 . 1 . . . . . 72 G C2' . 52938 1 437 . 1 . 1 27 27 G C3' C 13 73.052 0.000 . 1 . . . . . 72 G C3' . 52938 1 438 . 1 . 1 27 27 G C4' C 13 82.059 0.000 . 1 . . . . . 72 G C4' . 52938 1 439 . 1 . 1 27 27 G C5' C 13 65.907 0.000 . 1 . . . . . 72 G C5' . 52938 1 440 . 1 . 1 27 27 G C8 C 13 136.458 0.006 . 1 . . . . . 72 G C8 . 52938 1 441 . 1 . 1 27 27 G N1 N 15 147.412 0.000 . 1 . . . . . 72 G N1 . 52938 1 442 . 1 . 1 27 27 G N7 N 15 234.701 0.000 . 1 . . . . . 72 G N7 . 52938 1 443 . 1 . 1 27 27 G N9 N 15 168.822 0.000 . 1 . . . . . 72 G N9 . 52938 1 444 . 1 . 1 28 28 U H1' H 1 5.539 0.000 . 1 . . . . . 73 U H1' . 52938 1 445 . 1 . 1 28 28 U H2' H 1 4.494 0.003 . 1 . . . . . 73 U H2' . 52938 1 446 . 1 . 1 28 28 U H3 H 1 14.312 0.026 . 1 . . . . . 73 U H3 . 52938 1 447 . 1 . 1 28 28 U H3' H 1 4.474 0.022 . 1 . . . . . 73 U H3' . 52938 1 448 . 1 . 1 28 28 U H4' H 1 4.442 0.000 . 1 . . . . . 73 U H4' . 52938 1 449 . 1 . 1 28 28 U H5 H 1 5.039 0.003 . 1 . . . . . 73 U H5 . 52938 1 450 . 1 . 1 28 28 U H5' H 1 4.091 0.001 . 1 . . . . . 73 U H5' . 52938 1 451 . 1 . 1 28 28 U H5'' H 1 4.581 0.000 . 1 . . . . . 73 U H5'' . 52938 1 452 . 1 . 1 28 28 U H6 H 1 7.795 0.002 . 1 . . . . . 73 U H6 . 52938 1 453 . 1 . 1 28 28 U C1' C 13 93.876 0.015 . 1 . . . . . 73 U C1' . 52938 1 454 . 1 . 1 28 28 U C2' C 13 75.232 0.000 . 1 . . . . . 73 U C2' . 52938 1 455 . 1 . 1 28 28 U C3' C 13 72.260 0.000 . 1 . . . . . 73 U C3' . 52938 1 456 . 1 . 1 28 28 U C4' C 13 82.023 0.000 . 1 . . . . . 73 U C4' . 52938 1 457 . 1 . 1 28 28 U C5 C 13 102.379 0.000 . 1 . . . . . 73 U C5 . 52938 1 458 . 1 . 1 28 28 U C5' C 13 64.224 0.000 . 1 . . . . . 73 U C5' . 52938 1 459 . 1 . 1 28 28 U C6 C 13 141.854 0.039 . 1 . . . . . 73 U C6 . 52938 1 460 . 1 . 1 28 28 U N3 N 15 162.847 0.000 . 1 . . . . . 73 U N3 . 52938 1 461 . 1 . 1 29 29 C H1' H 1 5.574 0.002 . 1 . . . . . 74 C H1' . 52938 1 462 . 1 . 1 29 29 C H2' H 1 4.528 0.001 . 1 . . . . . 74 C H2' . 52938 1 463 . 1 . 1 29 29 C H3' H 1 4.490 0.001 . 1 . . . . . 74 C H3' . 52938 1 464 . 1 . 1 29 29 C H4' H 1 4.485 0.000 . 1 . . . . . 74 C H4' . 52938 1 465 . 1 . 1 29 29 C H5 H 1 5.630 0.005 . 1 . . . . . 74 C H5 . 52938 1 466 . 1 . 1 29 29 C H5' H 1 4.104 0.000 . 1 . . . . . 74 C H5' . 52938 1 467 . 1 . 1 29 29 C H5'' H 1 4.596 0.000 . 1 . . . . . 74 C H5'' . 52938 1 468 . 1 . 1 29 29 C H6 H 1 7.829 0.001 . 1 . . . . . 74 C H6 . 52938 1 469 . 1 . 1 29 29 C H41 H 1 8.332 0.001 . 1 . . . . . 74 C H41 . 52938 1 470 . 1 . 1 29 29 C H42 H 1 6.826 0.003 . 1 . . . . . 74 C H42 . 52938 1 471 . 1 . 1 29 29 C C1' C 13 93.709 0.012 . 1 . . . . . 74 C C1' . 52938 1 472 . 1 . 1 29 29 C C2' C 13 75.685 0.000 . 1 . . . . . 74 C C2' . 52938 1 473 . 1 . 1 29 29 C C3' C 13 72.595 0.000 . 1 . . . . . 74 C C3' . 52938 1 474 . 1 . 1 29 29 C C4' C 13 81.675 0.000 . 1 . . . . . 74 C C4' . 52938 1 475 . 1 . 1 29 29 C C5 C 13 98.052 0.000 . 1 . . . . . 74 C C5 . 52938 1 476 . 1 . 1 29 29 C C5' C 13 64.905 0.000 . 1 . . . . . 74 C C5' . 52938 1 477 . 1 . 1 29 29 C C6 C 13 141.223 0.001 . 1 . . . . . 74 C C6 . 52938 1 478 . 1 . 1 30 30 G H1 H 1 12.778 0.024 . 1 . . . . . 75 G H1 . 52938 1 479 . 1 . 1 30 30 G H1' H 1 5.654 0.002 . 1 . . . . . 75 G H1' . 52938 1 480 . 1 . 1 30 30 G H2' H 1 4.525 0.004 . 1 . . . . . 75 G H2' . 52938 1 481 . 1 . 1 30 30 G H3' H 1 4.470 0.001 . 1 . . . . . 75 G H3' . 52938 1 482 . 1 . 1 30 30 G H4' H 1 4.470 0.000 . 1 . . . . . 75 G H4' . 52938 1 483 . 1 . 1 30 30 G H5' H 1 4.101 0.001 . 1 . . . . . 75 G H5' . 52938 1 484 . 1 . 1 30 30 G H5'' H 1 4.495 0.000 . 1 . . . . . 75 G H5'' . 52938 1 485 . 1 . 1 30 30 G H8 H 1 7.579 0.004 . 1 . . . . . 75 G H8 . 52938 1 486 . 1 . 1 30 30 G C1' C 13 93.150 0.011 . 1 . . . . . 75 G C1' . 52938 1 487 . 1 . 1 30 30 G C2' C 13 75.243 0.000 . 1 . . . . . 75 G C2' . 52938 1 488 . 1 . 1 30 30 G C3' C 13 72.864 0.000 . 1 . . . . . 75 G C3' . 52938 1 489 . 1 . 1 30 30 G C4 C 13 151.541 0.000 . 1 . . . . . 75 G C4 . 52938 1 490 . 1 . 1 30 30 G C4' C 13 82.019 0.000 . 1 . . . . . 75 G C4' . 52938 1 491 . 1 . 1 30 30 G C5 C 13 118.278 0.000 . 1 . . . . . 75 G C5 . 52938 1 492 . 1 . 1 30 30 G C5' C 13 65.689 0.000 . 1 . . . . . 75 G C5' . 52938 1 493 . 1 . 1 30 30 G C6 C 13 160.770 0.000 . 1 . . . . . 75 G C6 . 52938 1 494 . 1 . 1 30 30 G C8 C 13 136.196 0.019 . 1 . . . . . 75 G C8 . 52938 1 495 . 1 . 1 30 30 G N1 N 15 147.756 0.000 . 1 . . . . . 75 G N1 . 52938 1 496 . 1 . 1 30 30 G N7 N 15 234.501 0.000 . 1 . . . . . 75 G N7 . 52938 1 497 . 1 . 1 30 30 G N9 N 15 168.783 0.000 . 1 . . . . . 75 G N9 . 52938 1 498 . 1 . 1 31 31 C H1' H 1 5.512 0.002 . 1 . . . . . 76 C H1' . 52938 1 499 . 1 . 1 31 31 C H2' H 1 4.196 0.001 . 1 . . . . . 76 C H2' . 52938 1 500 . 1 . 1 31 31 C H3' H 1 4.444 0.001 . 1 . . . . . 76 C H3' . 52938 1 501 . 1 . 1 31 31 C H4' H 1 4.376 0.000 . 1 . . . . . 76 C H4' . 52938 1 502 . 1 . 1 31 31 C H5 H 1 5.198 0.003 . 1 . . . . . 76 C H5 . 52938 1 503 . 1 . 1 31 31 C H5' H 1 4.039 0.001 . 1 . . . . . 76 C H5' . 52938 1 504 . 1 . 1 31 31 C H5'' H 1 4.553 0.001 . 1 . . . . . 76 C H5'' . 52938 1 505 . 1 . 1 31 31 C H6 H 1 7.670 0.002 . 1 . . . . . 76 C H6 . 52938 1 506 . 1 . 1 31 31 C H41 H 1 8.497 0.001 . 1 . . . . . 76 C H41 . 52938 1 507 . 1 . 1 31 31 C H42 H 1 6.837 0.002 . 1 . . . . . 76 C H42 . 52938 1 508 . 1 . 1 31 31 C C1' C 13 94.497 0.017 . 1 . . . . . 76 C C1' . 52938 1 509 . 1 . 1 31 31 C C2' C 13 75.692 0.000 . 1 . . . . . 76 C C2' . 52938 1 510 . 1 . 1 31 31 C C3' C 13 71.971 0.000 . 1 . . . . . 76 C C3' . 52938 1 511 . 1 . 1 31 31 C C4' C 13 82.062 0.000 . 1 . . . . . 76 C C4' . 52938 1 512 . 1 . 1 31 31 C C5 C 13 96.940 0.000 . 1 . . . . . 76 C C5 . 52938 1 513 . 1 . 1 31 31 C C5' C 13 64.247 0.000 . 1 . . . . . 76 C C5' . 52938 1 514 . 1 . 1 31 31 C C6 C 13 141.253 0.007 . 1 . . . . . 76 C C6 . 52938 1 515 . 1 . 1 32 32 C H1' H 1 6.102 0.000 . 1 . . . . . +1 C H1' . 52938 1 516 . 1 . 1 32 32 C H2' H 1 4.632 0.000 . 1 . . . . . +1 C H2' . 52938 1 517 . 1 . 1 32 32 C H3' H 1 4.947 0.002 . 1 . . . . . +1 C H3' . 52938 1 518 . 1 . 1 32 32 C H4' H 1 4.528 0.000 . 1 . . . . . +1 C H4' . 52938 1 519 . 1 . 1 32 32 C H5 H 1 5.528 0.002 . 1 . . . . . +1 C H5 . 52938 1 520 . 1 . 1 32 32 C H5' H 1 4.086 0.000 . 1 . . . . . +1 C H5' . 52938 1 521 . 1 . 1 32 32 C H6 H 1 7.475 0.002 . 1 . . . . . +1 C H6 . 52938 1 522 . 1 . 1 32 32 C H41 H 1 8.494 0.001 . 1 . . . . . +1 C H41 . 52938 1 523 . 1 . 1 32 32 C H42 H 1 7.045 0.001 . 1 . . . . . +1 C H42 . 52938 1 524 . 1 . 1 32 32 C C1' C 13 91.977 0.003 . 1 . . . . . +1 C C1' . 52938 1 525 . 1 . 1 32 32 C C2' C 13 85.197 0.000 . 1 . . . . . +1 C C2' . 52938 1 526 . 1 . 1 32 32 C C3' C 13 77.859 0.000 . 1 . . . . . +1 C C3' . 52938 1 527 . 1 . 1 32 32 C C4' C 13 84.206 0.000 . 1 . . . . . +1 C C4' . 52938 1 528 . 1 . 1 32 32 C C5 C 13 99.236 0.000 . 1 . . . . . +1 C C5 . 52938 1 529 . 1 . 1 32 32 C C5' C 13 65.665 0.000 . 1 . . . . . +1 C C5' . 52938 1 530 . 1 . 1 32 32 C C6 C 13 141.652 0.001 . 1 . . . . . +1 C C6 . 52938 1 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52938 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Chemical shift list unmethylated Erm-RNA 278K' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _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 . _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 5 '2D 1H-15N HSQC' . . . 52938 2 9 '2D 1H-15N CPMG NOESY' . . . 52938 2 13 '2D HNN-COSY' . . . 52938 2 14 '2D 1H-1H NOESY' . . . 52938 2 15 '2D 1H-15N TROSY' . . . 52938 2 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 2 $software_2 . . 52938 2 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 G H1 H 1 12.903 0.003 . 1 . . . . . -1 G H1 . 52938 2 2 . 1 . 1 1 1 G N1 N 15 147.327 0.000 . 1 . . . . . -1 G N1 . 52938 2 3 . 1 . 1 2 2 G H1 H 1 13.369 0.003 . 1 . . . . . 47 G H1 . 52938 2 4 . 1 . 1 2 2 G N1 N 15 148.454 0.020 . 1 . . . . . 47 G N1 . 52938 2 5 . 1 . 1 3 3 C H5 H 1 5.235 0.001 . 1 . . . . . 48 C H5 . 52938 2 6 . 1 . 1 3 3 C H6 H 1 7.622 0.003 . 1 . . . . . 48 C H6 . 52938 2 7 . 1 . 1 3 3 C H41 H 1 8.416 0.003 . 1 . . . . . 48 C H41 . 52938 2 8 . 1 . 1 3 3 C H42 H 1 6.833 0.004 . 1 . . . . . 48 C H42 . 52938 2 9 . 1 . 1 3 3 C N3 N 15 197.317 0.000 . 1 . . . . . 48 C N3 . 52938 2 10 . 1 . 1 3 3 C N4 N 15 98.350 0.007 . 1 . . . . . 48 C N4 . 52938 2 11 . 1 . 1 4 4 G H1 H 1 12.117 0.002 . 1 . . . . . 49 G H1 . 52938 2 12 . 1 . 1 4 4 G N1 N 15 146.342 0.018 . 1 . . . . . 49 G N1 . 52938 2 13 . 1 . 1 5 5 A H2 H 1 7.700 0.009 . 1 . . . . . 50 A H2 . 52938 2 14 . 1 . 1 5 5 A N1 N 15 222.354 0.000 . 1 . . . . . 50 A N1 . 52938 2 15 . 1 . 1 6 6 C H5 H 1 5.157 0.000 . 1 . . . . . 51 C H5 . 52938 2 16 . 1 . 1 6 6 C H6 H 1 7.347 0.001 . 1 . . . . . 51 C H6 . 52938 2 17 . 1 . 1 6 6 C H41 H 1 8.206 0.001 . 1 . . . . . 51 C H41 . 52938 2 18 . 1 . 1 6 6 C H42 H 1 6.878 0.001 . 1 . . . . . 51 C H42 . 52938 2 19 . 1 . 1 6 6 C N3 N 15 196.825 0.000 . 1 . . . . . 51 C N3 . 52938 2 20 . 1 . 1 6 6 C N4 N 15 98.258 0.007 . 1 . . . . . 51 C N4 . 52938 2 21 . 1 . 1 7 7 G H1 H 1 12.215 0.003 . 1 . . . . . 52 G H1 . 52938 2 22 . 1 . 1 7 7 G N1 N 15 146.621 0.008 . 1 . . . . . 52 G N1 . 52938 2 23 . 1 . 1 8 8 G H1 H 1 12.305 0.003 . 1 . . . . . 53 G H1 . 52938 2 24 . 1 . 1 8 8 G N1 N 15 147.046 0.025 . 1 . . . . . 53 G N1 . 52938 2 25 . 1 . 1 12 12 G H1 H 1 12.450 0.002 . 1 . . . . . 57 G H1 . 52938 2 26 . 1 . 1 12 12 G N1 N 15 147.029 0.017 . 1 . . . . . 57 G N1 . 52938 2 27 . 1 . 1 21 21 C H6 H 1 7.821 0.000 . 1 . . . . . 66 C H6 . 52938 2 28 . 1 . 1 21 21 C H41 H 1 8.230 0.003 . 1 . . . . . 66 C H41 . 52938 2 29 . 1 . 1 21 21 C H42 H 1 7.067 0.002 . 1 . . . . . 66 C H42 . 52938 2 30 . 1 . 1 21 21 C N3 N 15 196.323 0.000 . 1 . . . . . 66 C N3 . 52938 2 31 . 1 . 1 21 21 C N4 N 15 97.374 0.023 . 1 . . . . . 66 C N4 . 52938 2 32 . 1 . 1 22 22 U H3 H 1 11.821 0.000 . 1 . . . . . 67 U H3 . 52938 2 33 . 1 . 1 22 22 U N3 N 15 158.162 0.000 . 1 . . . . . 67 U N3 . 52938 2 34 . 1 . 1 25 25 C H5 H 1 5.574 0.003 . 1 . . . . . 70 C H5 . 52938 2 35 . 1 . 1 25 25 C H6 H 1 7.879 0.002 . 1 . . . . . 70 C H6 . 52938 2 36 . 1 . 1 25 25 C H41 H 1 8.365 0.003 . 1 . . . . . 70 C H41 . 52938 2 37 . 1 . 1 25 25 C H42 H 1 7.042 0.002 . 1 . . . . . 70 C H42 . 52938 2 38 . 1 . 1 25 25 C N3 N 15 197.636 0.000 . 1 . . . . . 70 C N3 . 52938 2 39 . 1 . 1 25 25 C N4 N 15 98.350 0.011 . 1 . . . . . 70 C N4 . 52938 2 40 . 1 . 1 26 26 C H5 H 1 5.449 0.001 . 1 . . . . . 71 C H5 . 52938 2 41 . 1 . 1 26 26 C H6 H 1 7.712 0.003 . 1 . . . . . 71 C H6 . 52938 2 42 . 1 . 1 26 26 C H41 H 1 8.274 0.003 . 1 . . . . . 71 C H41 . 52938 2 43 . 1 . 1 26 26 C H42 H 1 6.786 0.004 . 1 . . . . . 71 C H42 . 52938 2 44 . 1 . 1 26 26 C N3 N 15 196.250 0.000 . 1 . . . . . 71 C N3 . 52938 2 45 . 1 . 1 26 26 C N4 N 15 97.239 0.027 . 1 . . . . . 71 C N4 . 52938 2 46 . 1 . 1 27 27 G H1 H 1 12.829 0.003 . 1 . . . . . 72 G H1 . 52938 2 47 . 1 . 1 27 27 G N1 N 15 147.333 0.002 . 1 . . . . . 72 G N1 . 52938 2 48 . 1 . 1 28 28 U H3 H 1 14.428 0.001 . 1 . . . . . 73 U H3 . 52938 2 49 . 1 . 1 28 28 U N1 N 15 162.900 0.012 . 1 . . . . . 73 U N1 . 52938 2 50 . 1 . 1 28 28 U N3 N 15 162.897 0.000 . 1 . . . . . 73 U N3 . 52938 2 51 . 1 . 1 29 29 C H5 H 1 5.632 0.001 . 1 . . . . . 74 C H5 . 52938 2 52 . 1 . 1 29 29 C H6 H 1 7.879 0.003 . 1 . . . . . 74 C H6 . 52938 2 53 . 1 . 1 29 29 C H41 H 1 8.388 0.001 . 1 . . . . . 74 C H41 . 52938 2 54 . 1 . 1 29 29 C H42 H 1 6.949 0.003 . 1 . . . . . 74 C H42 . 52938 2 55 . 1 . 1 29 29 C N3 N 15 197.353 0.000 . 1 . . . . . 74 C N3 . 52938 2 56 . 1 . 1 29 29 C N4 N 15 98.081 0.009 . 1 . . . . . 74 C N4 . 52938 2 57 . 1 . 1 30 30 G H1 H 1 12.836 0.001 . 1 . . . . . 75 G H1 . 52938 2 58 . 1 . 1 30 30 G N1 N 15 147.754 0.014 . 1 . . . . . 75 G N1 . 52938 2 59 . 1 . 1 31 31 C H5 H 1 5.207 0.002 . 1 . . . . . 76 C H5 . 52938 2 60 . 1 . 1 31 31 C H6 H 1 7.697 0.002 . 1 . . . . . 76 C H6 . 52938 2 61 . 1 . 1 31 31 C H41 H 1 8.537 0.003 . 1 . . . . . 76 C H41 . 52938 2 62 . 1 . 1 31 31 C H42 H 1 6.950 0.003 . 1 . . . . . 76 C H42 . 52938 2 63 . 1 . 1 31 31 C N3 N 15 197.926 0.000 . 1 . . . . . 76 C N3 . 52938 2 64 . 1 . 1 31 31 C N4 N 15 99.298 0.012 . 1 . . . . . 76 C N4 . 52938 2 65 . 1 . 1 32 32 C H5 H 1 5.523 0.001 . 1 . . . . . +1 C H5 . 52938 2 66 . 1 . 1 32 32 C H6 H 1 7.477 0.002 . 1 . . . . . +1 C H6 . 52938 2 67 . 1 . 1 32 32 C H41 H 1 8.581 0.003 . 1 . . . . . +1 C H41 . 52938 2 68 . 1 . 1 32 32 C H42 H 1 7.141 0.001 . 1 . . . . . +1 C H42 . 52938 2 69 . 1 . 1 32 32 C N3 N 15 196.031 0.000 . 1 . . . . . +1 C N3 . 52938 2 70 . 1 . 1 32 32 C N4 N 15 99.409 0.017 . 1 . . . . . +1 C N4 . 52938 2 stop_ save_