################################### # 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 34843 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-1H NOESY' . . . 34843 1 2 '2D 1H-1H NOESY' . . . 34843 1 3 '2D 1H-1H COSY' . . . 34843 1 4 'IPAP-edited HSQC' . . . 34843 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 C H1' H 1 5.458 0.000 4 1 . . . . A 1 C H1' . 34843 1 2 . 1 . 1 1 1 C H2' H 1 4.222 0.000 2 1 . . . . A 1 C H2' . 34843 1 3 . 1 . 1 1 1 C H3' H 1 4.357 0.000 2 1 . . . . A 1 C H3' . 34843 1 4 . 1 . 1 1 1 C H5 H 1 5.473 0.008 3 1 . . . . A 1 C H5 . 34843 1 5 . 1 . 1 1 1 C H6 H 1 7.623 0.002 8 1 . . . . A 1 C H6 . 34843 1 6 . 1 . 1 2 2 G H1 H 1 11.740 0.001 8 1 . . . . A 2 G H1 . 34843 1 7 . 1 . 1 2 2 G H1' H 1 5.654 0.001 7 1 . . . . A 2 G H1' . 34843 1 8 . 1 . 1 2 2 G H2' H 1 4.841 0.001 2 1 . . . . A 2 G H2' . 34843 1 9 . 1 . 1 2 2 G H3' H 1 4.788 0.002 2 1 . . . . A 2 G H3' . 34843 1 10 . 1 . 1 2 2 G H4' H 1 4.514 0.000 1 1 . . . . A 2 G H4' . 34843 1 11 . 1 . 1 2 2 G H8 H 1 8.038 0.002 10 1 . . . . A 2 G H8 . 34843 1 12 . 1 . 1 3 3 G H1 H 1 11.525 0.001 6 1 . . . . A 3 G H1 . 34843 1 13 . 1 . 1 3 3 G H1' H 1 6.088 0.003 7 1 . . . . A 3 G H1' . 34843 1 14 . 1 . 1 3 3 G H2' H 1 4.427 0.002 3 1 . . . . A 3 G H2' . 34843 1 15 . 1 . 1 3 3 G H3' H 1 4.787 0.002 2 1 . . . . A 3 G H3' . 34843 1 16 . 1 . 1 3 3 G H8 H 1 7.951 0.001 8 1 . . . . A 3 G H8 . 34843 1 17 . 1 . 1 4 4 U H1' H 1 6.027 0.000 2 1 . . . . A 4 U H1' . 34843 1 18 . 1 . 1 4 4 U H5 H 1 5.963 0.001 2 1 . . . . A 4 U H5 . 34843 1 19 . 1 . 1 4 4 U H6 H 1 8.014 0.001 4 1 . . . . A 4 U H6 . 34843 1 20 . 1 . 1 5 5 A H1' H 1 5.556 0.001 8 1 . . . . A 5 A H1' . 34843 1 21 . 1 . 1 5 5 A H2 H 1 7.301 0.004 5 1 . . . . A 5 A H2 . 34843 1 22 . 1 . 1 5 5 A H2' H 1 3.807 0.001 3 1 . . . . A 5 A H2' . 34843 1 23 . 1 . 1 5 5 A H3' H 1 4.328 0.000 3 1 . . . . A 5 A H3' . 34843 1 24 . 1 . 1 5 5 A H4' H 1 3.994 0.000 2 1 . . . . A 5 A H4' . 34843 1 25 . 1 . 1 5 5 A H5' H 1 2.873 0.000 1 2 . . . . A 5 A H5' . 34843 1 26 . 1 . 1 5 5 A H5'' H 1 3.255 0.000 1 2 . . . . A 5 A H5'' . 34843 1 27 . 1 . 1 5 5 A H8 H 1 7.985 0.001 7 1 . . . . A 5 A H8 . 34843 1 28 . 1 . 1 6 6 G H1 H 1 10.642 0.002 8 1 . . . . A 6 G H1 . 34843 1 29 . 1 . 1 6 6 G H1' H 1 5.926 0.002 2 1 . . . . A 6 G H1' . 34843 1 30 . 1 . 1 6 6 G H2' H 1 6.188 0.002 3 1 . . . . A 6 G H2' . 34843 1 31 . 1 . 1 6 6 G H3' H 1 5.050 0.001 2 1 . . . . A 6 G H3' . 34843 1 32 . 1 . 1 6 6 G H8 H 1 7.743 0.001 9 1 . . . . A 6 G H8 . 34843 1 33 . 1 . 1 7 7 C H1' H 1 6.269 0.001 5 1 . . . . A 7 C H1' . 34843 1 34 . 1 . 1 7 7 C H2' H 1 4.633 0.001 2 1 . . . . A 7 C H2' . 34843 1 35 . 1 . 1 7 7 C H3' H 1 4.909 0.000 2 1 . . . . A 7 C H3' . 34843 1 36 . 1 . 1 7 7 C H4' H 1 4.524 0.000 1 1 . . . . A 7 C H4' . 34843 1 37 . 1 . 1 7 7 C H5 H 1 6.210 0.000 3 1 . . . . A 7 C H5 . 34843 1 38 . 1 . 1 7 7 C H6 H 1 8.037 0.002 6 1 . . . . A 7 C H6 . 34843 1 39 . 1 . 1 8 8 G H1 H 1 11.458 0.003 6 1 . . . . A 8 G H1 . 34843 1 40 . 1 . 1 8 8 G H1' H 1 5.805 0.001 6 1 . . . . A 8 G H1' . 34843 1 41 . 1 . 1 8 8 G H2' H 1 4.899 0.001 3 1 . . . . A 8 G H2' . 34843 1 42 . 1 . 1 8 8 G H3' H 1 4.788 0.000 1 1 . . . . A 8 G H3' . 34843 1 43 . 1 . 1 8 8 G H4' H 1 4.545 0.000 1 1 . . . . A 8 G H4' . 34843 1 44 . 1 . 1 8 8 G H8 H 1 7.942 0.002 6 1 . . . . A 8 G H8 . 34843 1 45 . 1 . 1 9 9 G H1 H 1 11.434 0.005 5 1 . . . . A 9 G H1 . 34843 1 46 . 1 . 1 9 9 G H1' H 1 5.893 0.000 3 1 . . . . A 9 G H1' . 34843 1 47 . 1 . 1 9 9 G H2' H 1 4.534 0.002 2 1 . . . . A 9 G H2' . 34843 1 48 . 1 . 1 9 9 G H8 H 1 7.808 0.001 11 1 . . . . A 9 G H8 . 34843 1 49 . 1 . 1 10 10 G H1 H 1 10.901 0.002 10 1 . . . . A 10 G H1 . 34843 1 50 . 1 . 1 10 10 G H1' H 1 5.881 0.003 5 1 . . . . A 10 G H1' . 34843 1 51 . 1 . 1 10 10 G H2' H 1 4.604 0.000 1 1 . . . . A 10 G H2' . 34843 1 52 . 1 . 1 10 10 G H3' H 1 4.780 0.000 1 1 . . . . A 10 G H3' . 34843 1 53 . 1 . 1 10 10 G H8 H 1 7.989 0.002 7 1 . . . . A 10 G H8 . 34843 1 54 . 1 . 1 11 11 U H1' H 1 5.941 0.001 5 1 . . . . A 11 U H1' . 34843 1 55 . 1 . 1 11 11 U H2' H 1 4.423 0.003 3 1 . . . . A 11 U H2' . 34843 1 56 . 1 . 1 11 11 U H3' H 1 4.641 0.002 3 1 . . . . A 11 U H3' . 34843 1 57 . 1 . 1 11 11 U H5 H 1 5.991 0.000 2 1 . . . . A 11 U H5 . 34843 1 58 . 1 . 1 11 11 U H6 H 1 7.875 0.001 6 1 . . . . A 11 U H6 . 34843 1 59 . 1 . 1 12 12 A H1' H 1 6.208 0.001 5 1 . . . . A 12 A H1' . 34843 1 60 . 1 . 1 12 12 A H2 H 1 8.304 0.000 2 1 . . . . A 12 A H2 . 34843 1 61 . 1 . 1 12 12 A H2' H 1 4.955 0.001 2 1 . . . . A 12 A H2' . 34843 1 62 . 1 . 1 12 12 A H3' H 1 4.900 0.000 1 1 . . . . A 12 A H3' . 34843 1 63 . 1 . 1 12 12 A H4' H 1 4.642 0.000 1 1 . . . . A 12 A H4' . 34843 1 64 . 1 . 1 12 12 A H8 H 1 8.543 0.001 7 1 . . . . A 12 A H8 . 34843 1 65 . 1 . 1 13 13 U H1' H 1 5.969 0.001 4 1 . . . . A 13 U H1' . 34843 1 66 . 1 . 1 13 13 U H2' H 1 4.481 0.004 2 1 . . . . A 13 U H2' . 34843 1 67 . 1 . 1 13 13 U H5 H 1 5.829 0.000 3 1 . . . . A 13 U H5 . 34843 1 68 . 1 . 1 13 13 U H6 H 1 7.865 0.002 6 1 . . . . A 13 U H6 . 34843 1 69 . 1 . 1 14 14 G H1 H 1 11.618 0.002 7 1 . . . . A 14 G H1 . 34843 1 70 . 1 . 1 14 14 G H1' H 1 5.796 0.000 3 1 . . . . A 14 G H1' . 34843 1 71 . 1 . 1 14 14 G H2' H 1 4.824 0.002 3 1 . . . . A 14 G H2' . 34843 1 72 . 1 . 1 14 14 G H3' H 1 4.721 0.000 1 1 . . . . A 14 G H3' . 34843 1 73 . 1 . 1 14 14 G H8 H 1 8.072 0.001 6 1 . . . . A 14 G H8 . 34843 1 74 . 1 . 1 15 15 G H1 H 1 11.533 0.003 6 1 . . . . A 15 G H1 . 34843 1 75 . 1 . 1 15 15 G H1' H 1 5.868 0.001 4 1 . . . . A 15 G H1' . 34843 1 76 . 1 . 1 15 15 G H2' H 1 4.501 0.003 2 1 . . . . A 15 G H2' . 34843 1 77 . 1 . 1 15 15 G H3' H 1 4.628 0.003 2 1 . . . . A 15 G H3' . 34843 1 78 . 1 . 1 15 15 G H8 H 1 7.955 0.000 6 1 . . . . A 15 G H8 . 34843 1 79 . 1 . 1 16 16 G H1 H 1 11.241 0.002 7 1 . . . . A 16 G H1 . 34843 1 80 . 1 . 1 16 16 G H1' H 1 6.032 0.000 1 1 . . . . A 16 G H1' . 34843 1 81 . 1 . 1 16 16 G H2' H 1 4.612 0.000 1 1 . . . . A 16 G H2' . 34843 1 82 . 1 . 1 16 16 G H3' H 1 4.819 0.000 1 1 . . . . A 16 G H3' . 34843 1 83 . 1 . 1 16 16 G H8 H 1 7.931 0.002 8 1 . . . . A 16 G H8 . 34843 1 84 . 1 . 1 17 17 U H1' H 1 6.038 0.000 2 1 . . . . A 17 U H1' . 34843 1 85 . 1 . 1 17 17 U H5 H 1 6.010 0.000 2 1 . . . . A 17 U H5 . 34843 1 86 . 1 . 1 17 17 U H6 H 1 7.969 0.001 4 1 . . . . A 17 U H6 . 34843 1 87 . 1 . 1 18 18 C H1' H 1 6.016 0.000 2 1 . . . . A 18 C H1' . 34843 1 88 . 1 . 1 18 18 C H2' H 1 4.437 0.000 1 1 . . . . A 18 C H2' . 34843 1 89 . 1 . 1 18 18 C H5 H 1 6.158 0.000 2 1 . . . . A 18 C H5 . 34843 1 90 . 1 . 1 18 18 C H6 H 1 8.016 0.001 3 1 . . . . A 18 C H6 . 34843 1 91 . 1 . 1 19 19 C H1' H 1 6.099 0.002 2 1 . . . . A 19 C H1' . 34843 1 92 . 1 . 1 19 19 C H5 H 1 6.165 0.000 2 1 . . . . A 19 C H5 . 34843 1 93 . 1 . 1 19 19 C H6 H 1 7.953 0.002 3 1 . . . . A 19 C H6 . 34843 1 94 . 1 . 1 20 20 G H1 H 1 11.681 0.001 10 1 . . . . A 20 G H1 . 34843 1 95 . 1 . 1 20 20 G H1' H 1 5.825 0.003 7 1 . . . . A 20 G H1' . 34843 1 96 . 1 . 1 20 20 G H2' H 1 4.937 0.003 3 1 . . . . A 20 G H2' . 34843 1 97 . 1 . 1 20 20 G H3' H 1 4.789 0.000 1 1 . . . . A 20 G H3' . 34843 1 98 . 1 . 1 20 20 G H4' H 1 4.580 0.000 1 1 . . . . A 20 G H4' . 34843 1 99 . 1 . 1 20 20 G H8 H 1 8.093 0.001 7 1 . . . . A 20 G H8 . 34843 1 100 . 1 . 1 21 21 G H1 H 1 11.412 0.001 5 1 . . . . A 21 G H1 . 34843 1 101 . 1 . 1 21 21 G H1' H 1 6.039 0.001 5 1 . . . . A 21 G H1' . 34843 1 102 . 1 . 1 21 21 G H2' H 1 4.523 0.002 3 1 . . . . A 21 G H2' . 34843 1 103 . 1 . 1 21 21 G H8 H 1 8.032 0.001 9 1 . . . . A 21 G H8 . 34843 1 104 . 1 . 1 22 22 G H1 H 1 11.528 0.002 8 1 . . . . A 22 G H1 . 34843 1 105 . 1 . 1 22 22 G H1' H 1 6.099 0.001 6 1 . . . . A 22 G H1' . 34843 1 106 . 1 . 1 22 22 G H2' H 1 4.408 0.002 2 1 . . . . A 22 G H2' . 34843 1 107 . 1 . 1 22 22 G H3' H 1 4.719 0.001 3 1 . . . . A 22 G H3' . 34843 1 108 . 1 . 1 22 22 G H8 H 1 7.776 0.000 10 1 . . . . A 22 G H8 . 34843 1 109 . 1 . 1 23 23 U H1' H 1 5.553 0.000 3 1 . . . . A 23 U H1' . 34843 1 110 . 1 . 1 23 23 U H2' H 1 3.910 0.000 2 1 . . . . A 23 U H2' . 34843 1 111 . 1 . 1 23 23 U H3' H 1 4.089 0.000 1 1 . . . . A 23 U H3' . 34843 1 112 . 1 . 1 23 23 U H5 H 1 5.444 0.001 2 1 . . . . A 23 U H5 . 34843 1 113 . 1 . 1 23 23 U H6 H 1 7.441 0.001 9 1 . . . . A 23 U H6 . 34843 1 stop_ save_