################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25220 _Assigned_chem_shift_list.ID 1 _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 $chemical_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-1H NOESY' . . . 25220 1 3 '2D 1H-13C HSQC' . . . 25220 1 7 '2D 1H-31P COSY' . . . 25220 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 12.54 0.005 . 1 . . . . 1 G H1 . 25220 1 2 . 1 1 1 1 G H1' H 1 5.718 0.005 . 1 . . . . 1 G H1' . 25220 1 3 . 1 1 1 1 G H2' H 1 4.858 0.005 . 1 . . . . 1 G H2' . 25220 1 4 . 1 1 1 1 G H3' H 1 4.581 0.005 . 1 . . . . 1 G H3' . 25220 1 5 . 1 1 1 1 G H4' H 1 4.33 0.005 . 1 . . . . 1 G H4' . 25220 1 6 . 1 1 1 1 G H5' H 1 4.001 0.005 . 2 . . . . 1 G H5' . 25220 1 7 . 1 1 1 1 G H5'' H 1 3.903 0.005 . 2 . . . . 1 G H5'' . 25220 1 8 . 1 1 1 1 G H8 H 1 7.993 0.005 . 1 . . . . 1 G H8 . 25220 1 9 . 1 1 1 1 G C1' C 13 90.84 0.5 . 1 . . . . 1 G C1' . 25220 1 10 . 1 1 1 1 G C8 C 13 137.2 0.5 . 1 . . . . 1 G C8 . 25220 1 11 . 1 1 2 2 G H1 H 1 12.7 0.005 . 1 . . . . 2 G H1 . 25220 1 12 . 1 1 2 2 G H1' H 1 5.836 0.005 . 1 . . . . 2 G H1' . 25220 1 13 . 1 1 2 2 G H2' H 1 4.633 0.005 . 1 . . . . 2 G H2' . 25220 1 14 . 1 1 2 2 G H3' H 1 4.684 0.005 . 1 . . . . 2 G H3' . 25220 1 15 . 1 1 2 2 G H4' H 1 4.55 0.005 . 1 . . . . 2 G H4' . 25220 1 16 . 1 1 2 2 G H5' H 1 4.201 0.005 . 1 . . . . 2 G H5' . 25220 1 17 . 1 1 2 2 G H8 H 1 7.52 0.005 . 1 . . . . 2 G H8 . 25220 1 18 . 1 1 2 2 G C1' C 13 91.51 0.5 . 1 . . . . 2 G C1' . 25220 1 19 . 1 1 2 2 G C8 C 13 135.3 0.5 . 1 . . . . 2 G C8 . 25220 1 20 . 1 1 2 2 G P P 31 0.221 0.05 . 1 . . . . 2 G P . 25220 1 21 . 1 1 3 3 6MD H1' H 1 6.007 0.005 . 1 . . . . 3 A H1' . 25220 1 22 . 1 1 3 3 6MD H2 H 1 7.712 0.005 . 1 . . . . 3 A H2 . 25220 1 23 . 1 1 3 3 6MD H2' H 1 4.618 0.005 . 1 . . . . 3 A H2' . 25220 1 24 . 1 1 3 3 6MD H3' H 1 4.688 0.005 . 1 . . . . 3 A H3' . 25220 1 25 . 1 1 3 3 6MD H3C H 1 3.017 0.005 . 1 . . . . 3 A H3C . 25220 1 26 . 1 1 3 3 6MD H4' H 1 4.521 0.005 . 1 . . . . 3 A H4' . 25220 1 27 . 1 1 3 3 6MD H5' H 1 4.187 0.005 . 1 . . . . 3 A H5' . 25220 1 28 . 1 1 3 3 6MD H8 H 1 8.098 0.005 . 1 . . . . 3 A H8 . 25220 1 29 . 1 1 3 3 6MD H61 H 1 8.343 0.005 . 1 . . . . 3 A H61 . 25220 1 30 . 1 1 3 3 6MD C1' C 13 91.17 0.5 . 1 . . . . 3 A C1' . 25220 1 31 . 1 1 3 3 6MD C2 C 13 152.3 0.5 . 1 . . . . 3 A C2 . 25220 1 32 . 1 1 3 3 6MD C8 C 13 137.3 0.5 . 1 . . . . 3 A C8 . 25220 1 33 . 1 1 3 3 6MD CH3 C 13 31.73 0.5 . 1 . . . . 3 A CH3 . 25220 1 34 . 1 1 3 3 6MD P P 31 -0.045 0.05 . 1 . . . . 3 A P . 25220 1 35 . 1 1 4 4 C H1' H 1 5.35 0.005 . 1 . . . . 4 C H1' . 25220 1 36 . 1 1 4 4 C H2' H 1 4.201 0.005 . 1 . . . . 4 C H2' . 25220 1 37 . 1 1 4 4 C H3' H 1 4.314 0.005 . 1 . . . . 4 C H3' . 25220 1 38 . 1 1 4 4 C H4' H 1 4.424 0.005 . 1 . . . . 4 C H4' . 25220 1 39 . 1 1 4 4 C H5 H 1 5.318 0.005 . 1 . . . . 4 C H5 . 25220 1 40 . 1 1 4 4 C H5' H 1 4.057 0.005 . 1 . . . . 4 C H5' . 25220 1 41 . 1 1 4 4 C H6 H 1 7.417 0.005 . 1 . . . . 4 C H6 . 25220 1 42 . 1 1 4 4 C H41 H 1 8.306 0.005 . 1 . . . . 4 C H41 . 25220 1 43 . 1 1 4 4 C H42 H 1 7.274 0.005 . 1 . . . . 4 C H42 . 25220 1 44 . 1 1 4 4 C C1' C 13 92.48 0.5 . 1 . . . . 4 C C1' . 25220 1 45 . 1 1 4 4 C C5 C 13 95.88 0.5 . 1 . . . . 4 C C5 . 25220 1 46 . 1 1 4 4 C C6 C 13 139.1 0.5 . 1 . . . . 4 C C6 . 25220 1 47 . 1 1 4 4 C P P 31 -0.431 0.05 . 1 . . . . 4 C P . 25220 1 48 . 1 1 5 5 U H1' H 1 5.521 0.005 . 1 . . . . 5 U H1' . 25220 1 49 . 1 1 5 5 U H2' H 1 4.543 0.005 . 1 . . . . 5 U H2' . 25220 1 50 . 1 1 5 5 U H3 H 1 13.27 0.005 . 1 . . . . 5 U H3 . 25220 1 51 . 1 1 5 5 U H3' H 1 4.63 0.005 . 1 . . . . 5 U H3' . 25220 1 52 . 1 1 5 5 U H4' H 1 4.423 0.005 . 1 . . . . 5 U H4' . 25220 1 53 . 1 1 5 5 U H5 H 1 5.415 0.005 . 1 . . . . 5 U H5 . 25220 1 54 . 1 1 5 5 U H5' H 1 4.11 0.005 . 1 . . . . 5 U H5' . 25220 1 55 . 1 1 5 5 U H6 H 1 7.867 0.005 . 1 . . . . 5 U H6 . 25220 1 56 . 1 1 5 5 U C1' C 13 92.17 0.5 . 1 . . . . 5 U C1' . 25220 1 57 . 1 1 5 5 U C5 C 13 102.2 0.5 . 1 . . . . 5 U C5 . 25220 1 58 . 1 1 5 5 U C6 C 13 140.3 0.5 . 1 . . . . 5 U C6 . 25220 1 59 . 1 1 5 5 U P P 31 -0.404 0.05 . 1 . . . . 5 U P . 25220 1 60 . 1 1 6 6 A H1' H 1 5.984 0.005 . 1 . . . . 6 A H1' . 25220 1 61 . 1 1 6 6 A H2 H 1 6.759 0.005 . 1 . . . . 6 A H2 . 25220 1 62 . 1 1 6 6 A H2' H 1 4.67 0.005 . 1 . . . . 6 A H2' . 25220 1 63 . 1 1 6 6 A H3' H 1 4.753 0.005 . 1 . . . . 6 A H3' . 25220 1 64 . 1 1 6 6 A H4' H 1 4.537 0.005 . 1 . . . . 6 A H4' . 25220 1 65 . 1 1 6 6 A H5' H 1 4.186 0.005 . 1 . . . . 6 A H5' . 25220 1 66 . 1 1 6 6 A H8 H 1 8.142 0.005 . 1 . . . . 6 A H8 . 25220 1 67 . 1 1 6 6 A H61 H 1 7.706 0.005 . 1 . . . . 6 A H61 . 25220 1 68 . 1 1 6 6 A H62 H 1 6.261 0.005 . 1 . . . . 6 A H62 . 25220 1 69 . 1 1 6 6 A C1' C 13 91.01 0.5 . 1 . . . . 6 A C1' . 25220 1 70 . 1 1 6 6 A C2 C 13 151.1 0.5 . 1 . . . . 6 A C2 . 25220 1 71 . 1 1 6 6 A C8 C 13 138.3 0.5 . 1 . . . . 6 A C8 . 25220 1 72 . 1 1 6 6 A P P 31 0.092 0.05 . 1 . . . . 6 A P . 25220 1 73 . 1 1 7 7 G H1 H 1 13.48 0.005 . 1 . . . . 7 G H1 . 25220 1 74 . 1 1 7 7 G H1' H 1 5.499 0.005 . 1 . . . . 7 G H1' . 25220 1 75 . 1 1 7 7 G H2' H 1 4.328 0.005 . 1 . . . . 7 G H2' . 25220 1 76 . 1 1 7 7 G H3' H 1 4.372 0.005 . 1 . . . . 7 G H3' . 25220 1 77 . 1 1 7 7 G H4' H 1 4.452 0.005 . 1 . . . . 7 G H4' . 25220 1 78 . 1 1 7 7 G H5' H 1 4.067 0.005 . 1 . . . . 7 G H5' . 25220 1 79 . 1 1 7 7 G H8 H 1 7.193 0.005 . 1 . . . . 7 G H8 . 25220 1 80 . 1 1 7 7 G H21 H 1 8.505 0.005 . 1 . . . . 7 G H21 . 25220 1 81 . 1 1 7 7 G H22 H 1 6.239 0.005 . 1 . . . . 7 G H22 . 25220 1 82 . 1 1 7 7 G C1' C 13 91.4 0.5 . 1 . . . . 7 G C1' . 25220 1 83 . 1 1 7 7 G C8 C 13 134.4 0.5 . 1 . . . . 7 G C8 . 25220 1 84 . 1 1 7 7 G P P 31 0.021 0.05 . 1 . . . . 7 G P . 25220 1 85 . 1 1 8 8 U H1' H 1 5.52 0.005 . 1 . . . . 8 U H1' . 25220 1 86 . 1 1 8 8 U H2' H 1 4.467 0.005 . 1 . . . . 8 U H2' . 25220 1 87 . 1 1 8 8 U H3 H 1 14.4 0.005 . 1 . . . . 8 U H3 . 25220 1 88 . 1 1 8 8 U H3' H 1 4.454 0.005 . 1 . . . . 8 U H3' . 25220 1 89 . 1 1 8 8 U H4' H 1 4.502 0.005 . 1 . . . . 8 U H4' . 25220 1 90 . 1 1 8 8 U H5 H 1 4.968 0.005 . 1 . . . . 8 U H5 . 25220 1 91 . 1 1 8 8 U H5' H 1 4.066 0.005 . 1 . . . . 8 U H5' . 25220 1 92 . 1 1 8 8 U H6 H 1 7.799 0.005 . 1 . . . . 8 U H6 . 25220 1 93 . 1 1 8 8 U C1' C 13 92.25 0.5 . 1 . . . . 8 U C1' . 25220 1 94 . 1 1 8 8 U C5 C 13 102.1 0.5 . 1 . . . . 8 U C5 . 25220 1 95 . 1 1 8 8 U C6 C 13 140.5 0.5 . 1 . . . . 8 U C6 . 25220 1 96 . 1 1 8 8 U P P 31 -0.82 0.05 . 1 . . . . 8 U P . 25220 1 97 . 1 1 9 9 C H1' H 1 5.627 0.005 . 1 . . . . 9 C H1' . 25220 1 98 . 1 1 9 9 C H2' H 1 4.292 0.005 . 1 . . . . 9 C H2' . 25220 1 99 . 1 1 9 9 C H3' H 1 4.494 0.005 . 1 . . . . 9 C H3' . 25220 1 100 . 1 1 9 9 C H4' H 1 4.427 0.005 . 1 . . . . 9 C H4' . 25220 1 101 . 1 1 9 9 C H5 H 1 5.622 0.005 . 1 . . . . 9 C H5 . 25220 1 102 . 1 1 9 9 C H5' H 1 4.072 0.005 . 1 . . . . 9 C H5' . 25220 1 103 . 1 1 9 9 C H6 H 1 7.962 0.005 . 1 . . . . 9 C H6 . 25220 1 104 . 1 1 9 9 C H41 H 1 8.588 0.005 . 1 . . . . 9 C H41 . 25220 1 105 . 1 1 9 9 C H42 H 1 7.052 0.005 . 1 . . . . 9 C H42 . 25220 1 106 . 1 1 9 9 C C1' C 13 92.55 0.5 . 1 . . . . 9 C C1' . 25220 1 107 . 1 1 9 9 C C5 C 13 95.89 0.5 . 1 . . . . 9 C C5 . 25220 1 108 . 1 1 9 9 C C6 C 13 140.4 0.5 . 1 . . . . 9 C C6 . 25220 1 109 . 1 1 9 9 C P P 31 -0.295 0.05 . 1 . . . . 9 C P . 25220 1 110 . 1 1 10 10 C H1' H 1 5.705 0.005 . 1 . . . . 10 C H1' . 25220 1 111 . 1 1 10 10 C H2' H 1 3.999 0.005 . 1 . . . . 10 C H2' . 25220 1 112 . 1 1 10 10 C H3' H 1 4.159 0.005 . 1 . . . . 10 C H3' . 25220 1 113 . 1 1 10 10 C H5 H 1 5.534 0.005 . 1 . . . . 10 C H5 . 25220 1 114 . 1 1 10 10 C H6 H 1 7.665 0.005 . 1 . . . . 10 C H6 . 25220 1 115 . 1 1 10 10 C H41 H 1 8.344 0.005 . 1 . . . . 10 C H41 . 25220 1 116 . 1 1 10 10 C H42 H 1 7.096 0.005 . 1 . . . . 10 C H42 . 25220 1 117 . 1 1 10 10 C C1' C 13 91.58 0.5 . 1 . . . . 10 C C1' . 25220 1 118 . 1 1 10 10 C C5 C 13 96.76 0.5 . 1 . . . . 10 C C5 . 25220 1 119 . 1 1 10 10 C C6 C 13 140.1 0.5 . 1 . . . . 10 C C6 . 25220 1 120 . 1 1 10 10 C P P 31 -0.082 0.05 . 1 . . . . 10 C P . 25220 1 stop_ save_