################################### # 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 31217 _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' . . . 31217 1 2 '2D 1H-1H TOCSY' . . . 31217 1 3 '2D 1H-13C HSQC' . . . 31217 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 5.571 . . . . . . . A 27 C H1' . 31217 1 2 . 1 . 1 1 1 C H2' H 1 4.451 . . . . . . . A 27 C H2' . 31217 1 3 . 1 . 1 1 1 C H3' H 1 4.495 . . . . . . . A 27 C H3' . 31217 1 4 . 1 . 1 1 1 C H4' H 1 4.342 . . . . . . . A 27 C H4' . 31217 1 5 . 1 . 1 1 1 C H5 H 1 6.043 . . . . . . . A 27 C H5 . 31217 1 6 . 1 . 1 1 1 C H5' H 1 4.080 . . . . . . . A 27 C H5' . 31217 1 7 . 1 . 1 1 1 C H5'' H 1 3.935 . . . . . . . A 27 C H5'' . 31217 1 8 . 1 . 1 1 1 C H6 H 1 8.132 . . . . . . . A 27 C H6 . 31217 1 9 . 1 . 1 1 1 C H41 H 1 8.190 . . . . . . . A 27 C H41 . 31217 1 10 . 1 . 1 1 1 C H42 H 1 7.263 . . . . . . . A 27 C H42 . 31217 1 11 . 1 . 1 2 2 U H1' H 1 5.663 . . . . . . . A 28 U H1' . 31217 1 12 . 1 . 1 2 2 U H2' H 1 4.719 . . . . . . . A 28 U H2' . 31217 1 13 . 1 . 1 2 2 U H3 H 1 13.896 . . . . . . . A 28 U H3 . 31217 1 14 . 1 . 1 2 2 U H3' H 1 4.724 . . . . . . . A 28 U H3' . 31217 1 15 . 1 . 1 2 2 U H5 H 1 5.498 . . . . . . . A 28 U H5 . 31217 1 16 . 1 . 1 2 2 U H5' H 1 4.516 . . . . . . . A 28 U H5' . 31217 1 17 . 1 . 1 2 2 U H5'' H 1 4.172 . . . . . . . A 28 U H5'' . 31217 1 18 . 1 . 1 2 2 U H6 H 1 8.035 . . . . . . . A 28 U H6 . 31217 1 19 . 1 . 1 3 3 G H1 H 1 11.943 . . . . . . . A 29 G H1 . 31217 1 20 . 1 . 1 3 3 G H1' H 1 5.826 . . . . . . . A 29 G H1' . 31217 1 21 . 1 . 1 3 3 G H2' H 1 4.658 . . . . . . . A 29 G H2' . 31217 1 22 . 1 . 1 3 3 G H3' H 1 4.613 . . . . . . . A 29 G H3' . 31217 1 23 . 1 . 1 3 3 G H4' H 1 4.533 . . . . . . . A 29 G H4' . 31217 1 24 . 1 . 1 3 3 G H5' H 1 4.466 . . . . . . . A 29 G H5' . 31217 1 25 . 1 . 1 3 3 G H5'' H 1 4.227 . . . . . . . A 29 G H5'' . 31217 1 26 . 1 . 1 3 3 G H8 H 1 7.750 . . . . . . . A 29 G H8 . 31217 1 27 . 1 . 1 4 4 G H1 H 1 12.391 . . . . . . . A 30 G H1 . 31217 1 28 . 1 . 1 4 4 G H1' H 1 5.642 . . . . . . . A 30 G H1' . 31217 1 29 . 1 . 1 4 4 G H2' H 1 4.576 . . . . . . . A 30 G H2' . 31217 1 30 . 1 . 1 4 4 G H3' H 1 4.436 . . . . . . . A 30 G H3' . 31217 1 31 . 1 . 1 4 4 G H4' H 1 4.474 . . . . . . . A 30 G H4' . 31217 1 32 . 1 . 1 4 4 G H8 H 1 7.186 . . . . . . . A 30 G H8 . 31217 1 33 . 1 . 1 5 5 A H1' H 1 5.964 . . . . . . . A 31 A H1' . 31217 1 34 . 1 . 1 5 5 A H2 H 1 7.920 . . . . . . . A 31 A H2 . 31217 1 35 . 1 . 1 5 5 A H2' H 1 4.664 . . . . . . . A 31 A H2' . 31217 1 36 . 1 . 1 5 5 A H3' H 1 4.362 . . . . . . . A 31 A H3' . 31217 1 37 . 1 . 1 5 5 A H4' H 1 4.468 . . . . . . . A 31 A H4' . 31217 1 38 . 1 . 1 5 5 A H5'' H 1 4.093 . . . . . . . A 31 A H5'' . 31217 1 39 . 1 . 1 5 5 A H8 H 1 7.464 . . . . . . . A 31 A H8 . 31217 1 40 . 1 . 1 5 5 A H61 H 1 6.761 . . . . . . . A 31 A H61 . 31217 1 41 . 1 . 1 6 6 JMH H1 H 1 5.936 . . . . . . . A 32 JMH H1 . 31217 1 42 . 1 . 1 6 6 JMH H2 H 1 4.969 . . . . . . . A 32 JMH H2 . 31217 1 43 . 1 . 1 6 6 JMH H3 H 1 4.063 . . . . . . . A 32 JMH H3 . 31217 1 44 . 1 . 1 6 6 JMH H4 H 1 3.412 . . . . . . . A 32 JMH H4 . 31217 1 45 . 1 . 1 6 6 JMH H9 H 1 7.799 . . . . . . . A 32 JMH H9 . 31217 1 46 . 1 . 1 7 7 U H1' H 1 5.772 . . . . . . . A 33 U H1' . 31217 1 47 . 1 . 1 7 7 U H2' H 1 4.211 . . . . . . . A 33 U H2' . 31217 1 48 . 1 . 1 7 7 U H3' H 1 4.567 . . . . . . . A 33 U H3' . 31217 1 49 . 1 . 1 7 7 U H4' H 1 4.358 . . . . . . . A 33 U H4' . 31217 1 50 . 1 . 1 7 7 U H5 H 1 5.605 . . . . . . . A 33 U H5 . 31217 1 51 . 1 . 1 7 7 U H6 H 1 7.707 . . . . . . . A 33 U H6 . 31217 1 52 . 1 . 1 8 8 U H1' H 1 5.793 . . . . . . . A 34 U H1' . 31217 1 53 . 1 . 1 8 8 U H2' H 1 4.264 . . . . . . . A 34 U H2' . 31217 1 54 . 1 . 1 8 8 U H3' H 1 4.430 . . . . . . . A 34 U H3' . 31217 1 55 . 1 . 1 8 8 U H4' H 1 4.322 . . . . . . . A 34 U H4' . 31217 1 56 . 1 . 1 8 8 U H5 H 1 5.804 . . . . . . . A 34 U H5 . 31217 1 57 . 1 . 1 8 8 U H5' H 1 4.109 . . . . . . . A 34 U H5' . 31217 1 58 . 1 . 1 8 8 U H5'' H 1 4.034 . . . . . . . A 34 U H5'' . 31217 1 59 . 1 . 1 8 8 U H6 H 1 7.774 . . . . . . . A 34 U H6 . 31217 1 60 . 1 . 1 9 9 C H1' H 1 5.739 . . . . . . . A 35 C H1' . 31217 1 61 . 1 . 1 9 9 C H2' H 1 4.313 . . . . . . . A 35 C H2' . 31217 1 62 . 1 . 1 9 9 C H3' H 1 4.581 . . . . . . . A 35 C H3' . 31217 1 63 . 1 . 1 9 9 C H4' H 1 4.335 . . . . . . . A 35 C H4' . 31217 1 64 . 1 . 1 9 9 C H5 H 1 5.732 . . . . . . . A 35 C H5 . 31217 1 65 . 1 . 1 9 9 C H6 H 1 7.648 . . . . . . . A 35 C H6 . 31217 1 66 . 1 . 1 10 10 U H1' H 1 5.749 . . . . . . . A 36 U H1' . 31217 1 67 . 1 . 1 10 10 U H2' H 1 4.211 . . . . . . . A 36 U H2' . 31217 1 68 . 1 . 1 10 10 U H3' H 1 4.482 . . . . . . . A 36 U H3' . 31217 1 69 . 1 . 1 10 10 U H4' H 1 4.165 . . . . . . . A 36 U H4' . 31217 1 70 . 1 . 1 10 10 U H5 H 1 5.958 . . . . . . . A 36 U H5 . 31217 1 71 . 1 . 1 10 10 U H6 H 1 7.707 . . . . . . . A 36 U H6 . 31217 1 72 . 1 . 1 11 11 A H1' H 1 6.024 . . . . . . . A 37 A H1' . 31217 1 73 . 1 . 1 11 11 A H2 H 1 7.772 . . . . . . . A 37 A H2 . 31217 1 74 . 1 . 1 11 11 A H2' H 1 4.846 . . . . . . . A 37 A H2' . 31217 1 75 . 1 . 1 11 11 A H3' H 1 4.584 . . . . . . . A 37 A H3' . 31217 1 76 . 1 . 1 11 11 A H4' H 1 4.569 . . . . . . . A 37 A H4' . 31217 1 77 . 1 . 1 11 11 A H8 H 1 8.315 . . . . . . . A 37 A H8 . 31217 1 78 . 1 . 1 12 12 A H1' H 1 5.629 . . . . . . . A 38 A H1' . 31217 1 79 . 1 . 1 12 12 A H2 H 1 8.059 . . . . . . . A 38 A H2 . 31217 1 80 . 1 . 1 12 12 A H2' H 1 4.651 . . . . . . . A 38 A H2' . 31217 1 81 . 1 . 1 12 12 A H3' H 1 4.431 . . . . . . . A 38 A H3' . 31217 1 82 . 1 . 1 12 12 A H4' H 1 4.554 . . . . . . . A 38 A H4' . 31217 1 83 . 1 . 1 12 12 A H8 H 1 8.115 . . . . . . . A 38 A H8 . 31217 1 84 . 1 . 1 13 13 U H1' H 1 5.191 . . . . . . . A 39 U H1' . 31217 1 85 . 1 . 1 13 13 U H2' H 1 4.374 . . . . . . . A 39 U H2' . 31217 1 86 . 1 . 1 13 13 U H3' H 1 4.430 . . . . . . . A 39 U H3' . 31217 1 87 . 1 . 1 13 13 U H5 H 1 5.441 . . . . . . . A 39 U H5 . 31217 1 88 . 1 . 1 13 13 U H6 H 1 7.602 . . . . . . . A 39 U H6 . 31217 1 89 . 1 . 1 14 14 C H1' H 1 5.590 . . . . . . . A 40 C H1' . 31217 1 90 . 1 . 1 14 14 C H2' H 1 4.328 . . . . . . . A 40 C H2' . 31217 1 91 . 1 . 1 14 14 C H3' H 1 4.506 . . . . . . . A 40 C H3' . 31217 1 92 . 1 . 1 14 14 C H4' H 1 4.426 . . . . . . . A 40 C H4' . 31217 1 93 . 1 . 1 14 14 C H5 H 1 5.666 . . . . . . . A 40 C H5 . 31217 1 94 . 1 . 1 14 14 C H6 H 1 7.926 . . . . . . . A 40 C H6 . 31217 1 95 . 1 . 1 14 14 C H41 H 1 8.330 . . . . . . . A 40 C H41 . 31217 1 96 . 1 . 1 14 14 C H42 H 1 7.067 . . . . . . . A 40 C H42 . 31217 1 97 . 1 . 1 15 15 C H1' H 1 5.402 . . . . . . . A 41 C H1' . 31217 1 98 . 1 . 1 15 15 C H2' H 1 4.491 . . . . . . . A 41 C H2' . 31217 1 99 . 1 . 1 15 15 C H3' H 1 4.565 . . . . . . . A 41 C H3' . 31217 1 100 . 1 . 1 15 15 C H4' H 1 4.383 . . . . . . . A 41 C H4' . 31217 1 101 . 1 . 1 15 15 C H5 H 1 5.496 . . . . . . . A 41 C H5 . 31217 1 102 . 1 . 1 15 15 C H6 H 1 7.728 . . . . . . . A 41 C H6 . 31217 1 103 . 1 . 1 15 15 C H41 H 1 8.297 . . . . . . . A 41 C H41 . 31217 1 104 . 1 . 1 15 15 C H42 H 1 6.925 . . . . . . . A 41 C H42 . 31217 1 105 . 1 . 1 16 16 A H1' H 1 5.863 . . . . . . . A 42 A H1' . 31217 1 106 . 1 . 1 16 16 A H2 H 1 7.160 . . . . . . . A 42 A H2 . 31217 1 107 . 1 . 1 16 16 A H2' H 1 4.526 . . . . . . . A 42 A H2' . 31217 1 108 . 1 . 1 16 16 A H3' H 1 4.660 . . . . . . . A 42 A H3' . 31217 1 109 . 1 . 1 16 16 A H4' H 1 4.460 . . . . . . . A 42 A H4' . 31217 1 110 . 1 . 1 16 16 A H8 H 1 7.971 . . . . . . . A 42 A H8 . 31217 1 111 . 1 . 1 17 17 G H1' H 1 5.716 . . . . . . . A 43 G H1' . 31217 1 112 . 1 . 1 17 17 G H2' H 1 3.956 . . . . . . . A 43 G H2' . 31217 1 113 . 1 . 1 17 17 G H3' H 1 4.196 . . . . . . . A 43 G H3' . 31217 1 114 . 1 . 1 17 17 G H5' H 1 4.459 . . . . . . . A 43 G H5' . 31217 1 115 . 1 . 1 17 17 G H5'' H 1 4.001 . . . . . . . A 43 G H5'' . 31217 1 116 . 1 . 1 17 17 G H8 H 1 7.312 . . . . . . . A 43 G H8 . 31217 1 stop_ save_