################################### # 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 30411 _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 $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 TOCSY' . . . 30411 1 2 '2D 1H-1H NOESY' . . . 30411 1 3 '2D 1H-15N HSQC' . . . 30411 1 4 '2D 1H-13C HSQC' . . . 30411 1 5 HMBC . . . 30411 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.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 3 3 GLN H H 1 9.091 0.020 . 1 . . . . A 3 GLN H . 30411 1 2 . 1 1 3 3 GLN HA H 1 4.626 0.020 . 1 . . . . A 3 GLN HA . 30411 1 3 . 1 1 3 3 GLN HB2 H 1 2.222 0.020 . 2 . . . . A 3 GLN HB2 . 30411 1 4 . 1 1 3 3 GLN HB3 H 1 2.316 0.020 . 2 . . . . A 3 GLN HB3 . 30411 1 5 . 1 1 3 3 GLN HG2 H 1 2.455 0.020 . 2 . . . . A 3 GLN HG2 . 30411 1 6 . 1 1 3 3 GLN HG3 H 1 2.902 0.020 . 2 . . . . A 3 GLN HG3 . 30411 1 7 . 1 1 5 5 TRP H H 1 7.829 0.020 . 1 . . . . A 5 TRP H . 30411 1 8 . 1 1 5 5 TRP HA H 1 5.133 0.020 . 1 . . . . A 5 TRP HA . 30411 1 9 . 1 1 5 5 TRP HB2 H 1 2.972 0.020 . 2 . . . . A 5 TRP HB2 . 30411 1 10 . 1 1 5 5 TRP HB3 H 1 3.284 0.020 . 2 . . . . A 5 TRP HB3 . 30411 1 11 . 1 1 5 5 TRP HD1 H 1 7.858 0.020 . 1 . . . . A 5 TRP HD1 . 30411 1 12 . 1 1 5 5 TRP HE1 H 1 11.005 0.020 . 1 . . . . A 5 TRP HE1 . 30411 1 13 . 1 1 6 6 NLE H H 1 9.145 0.020 . 1 . . . . A 6 NLE H . 30411 1 14 . 1 1 6 6 NLE HA H 1 3.736 0.020 . 1 . . . . A 6 NLE HA . 30411 1 15 . 1 1 6 6 NLE HB2 H 1 1.572 0.020 . 2 . . . . A 6 NLE HB2 . 30411 1 16 . 1 1 6 6 NLE HB3 H 1 1.939 0.020 . 2 . . . . A 6 NLE HB3 . 30411 1 17 . 1 1 6 6 NLE HD2 H 1 0.370 0.020 . 1 . . . . A 6 NLE HD2 . 30411 1 18 . 1 1 6 6 NLE HE1 H 1 0.169 0.020 . 1 . . . . A 6 NLE HE1 . 30411 1 19 . 1 1 6 6 NLE HE2 H 1 0.169 0.020 . 1 . . . . A 6 NLE HE2 . 30411 1 20 . 1 1 6 6 NLE HE3 H 1 0.169 0.020 . 1 . . . . A 6 NLE HE3 . 30411 1 21 . 1 1 6 6 NLE HG2 H 1 0.582 0.020 . 2 . . . . A 6 NLE HG2 . 30411 1 22 . 1 1 6 6 NLE HG3 H 1 0.702 0.020 . 2 . . . . A 6 NLE HG3 . 30411 1 23 . 1 1 7 7 TRP H H 1 8.878 0.020 . 1 . . . . A 7 TRP H . 30411 1 24 . 1 1 7 7 TRP HA H 1 5.101 0.020 . 1 . . . . A 7 TRP HA . 30411 1 25 . 1 1 7 7 TRP HB2 H 1 3.573 0.020 . 2 . . . . A 7 TRP HB2 . 30411 1 26 . 1 1 7 7 TRP HB3 H 1 3.764 0.020 . 2 . . . . A 7 TRP HB3 . 30411 1 27 . 1 1 7 7 TRP HD1 H 1 7.212 0.020 . 1 . . . . A 7 TRP HD1 . 30411 1 28 . 1 1 7 7 TRP HE1 H 1 10.246 0.020 . 1 . . . . A 7 TRP HE1 . 30411 1 29 . 1 1 8 8 THR H H 1 8.538 0.020 . 1 . . . . A 8 THR H . 30411 1 30 . 1 1 8 8 THR HA H 1 4.676 0.020 . 1 . . . . A 8 THR HA . 30411 1 31 . 1 1 8 8 THR HB H 1 4.444 0.020 . 1 . . . . A 8 THR HB . 30411 1 32 . 1 1 9 9 CYS H H 1 8.057 0.020 . 1 . . . . A 9 CYS H . 30411 1 33 . 1 1 9 9 CYS HA H 1 5.355 0.020 . 1 . . . . A 9 CYS HA . 30411 1 34 . 1 1 9 9 CYS HB2 H 1 3.555 0.020 . 1 . . . . A 9 CYS HB2 . 30411 1 35 . 1 1 10 10 ASP H H 1 8.619 0.020 . 1 . . . . A 10 ASP H . 30411 1 36 . 1 1 10 10 ASP HA H 1 4.606 0.020 . 1 . . . . A 10 ASP HA . 30411 1 37 . 1 1 10 10 ASP HB2 H 1 3.312 0.020 . 2 . . . . A 10 ASP HB2 . 30411 1 38 . 1 1 10 10 ASP HB3 H 1 3.369 0.020 . 2 . . . . A 10 ASP HB3 . 30411 1 39 . 1 1 11 11 SER H H 1 8.451 0.020 . 1 . . . . A 11 SER H . 30411 1 40 . 1 1 11 11 SER HA H 1 4.301 0.020 . 1 . . . . A 11 SER HA . 30411 1 41 . 1 1 11 11 SER HB2 H 1 4.109 0.020 . 2 . . . . A 11 SER HB2 . 30411 1 42 . 1 1 11 11 SER HB3 H 1 4.306 0.020 . 2 . . . . A 11 SER HB3 . 30411 1 43 . 1 1 12 12 LYS H H 1 8.133 0.020 . 1 . . . . A 12 LYS H . 30411 1 44 . 1 1 12 12 LYS HA H 1 4.694 0.020 . 1 . . . . A 12 LYS HA . 30411 1 45 . 1 1 12 12 LYS HB2 H 1 1.760 0.020 . 2 . . . . A 12 LYS HB2 . 30411 1 46 . 1 1 12 12 LYS HB3 H 1 1.939 0.020 . 2 . . . . A 12 LYS HB3 . 30411 1 47 . 1 1 12 12 LYS HE2 H 1 3.208 0.020 . 2 . . . . A 12 LYS HE2 . 30411 1 48 . 1 1 12 12 LYS HE3 H 1 3.351 0.020 . 2 . . . . A 12 LYS HE3 . 30411 1 49 . 1 1 13 13 ARG H H 1 8.432 0.020 . 1 . . . . A 13 ARG H . 30411 1 50 . 1 1 13 13 ARG HA H 1 4.592 0.020 . 1 . . . . A 13 ARG HA . 30411 1 51 . 1 1 13 13 ARG HB2 H 1 1.967 0.020 . 2 . . . . A 13 ARG HB2 . 30411 1 52 . 1 1 13 13 ARG HB3 H 1 2.070 0.020 . 2 . . . . A 13 ARG HB3 . 30411 1 53 . 1 1 13 13 ARG HG2 H 1 1.529 0.020 . 2 . . . . A 13 ARG HG2 . 30411 1 54 . 1 1 13 13 ARG HG3 H 1 1.602 0.020 . 2 . . . . A 13 ARG HG3 . 30411 1 55 . 1 1 13 13 ARG HD2 H 1 3.133 0.020 . 1 . . . . A 13 ARG HD2 . 30411 1 56 . 1 1 15 15 CYS H H 1 9.054 0.020 . 1 . . . . A 15 CYS H . 30411 1 57 . 1 1 15 15 CYS HA H 1 5.161 0.020 . 1 . . . . A 15 CYS HA . 30411 1 58 . 1 1 15 15 CYS HB2 H 1 2.714 0.020 . 2 . . . . A 15 CYS HB2 . 30411 1 59 . 1 1 15 15 CYS HB3 H 1 3.333 0.020 . 2 . . . . A 15 CYS HB3 . 30411 1 60 . 1 1 16 16 CYS H H 1 9.214 0.020 . 1 . . . . A 16 CYS H . 30411 1 61 . 1 1 16 16 CYS HA H 1 4.794 0.020 . 1 . . . . A 16 CYS HA . 30411 1 62 . 1 1 16 16 CYS HB2 H 1 2.950 0.020 . 2 . . . . A 16 CYS HB2 . 30411 1 63 . 1 1 16 16 CYS HB3 H 1 3.539 0.020 . 2 . . . . A 16 CYS HB3 . 30411 1 64 . 1 1 17 17 GLU H H 1 8.110 0.020 . 1 . . . . A 17 GLU H . 30411 1 65 . 1 1 17 17 GLU HA H 1 4.384 0.020 . 1 . . . . A 17 GLU HA . 30411 1 66 . 1 1 18 18 GLY H H 1 8.837 0.020 . 1 . . . . A 18 GLY H . 30411 1 67 . 1 1 18 18 GLY HA2 H 1 4.333 0.020 . 2 . . . . A 18 GLY HA2 . 30411 1 68 . 1 1 18 18 GLY HA3 H 1 3.752 0.020 . 2 . . . . A 18 GLY HA3 . 30411 1 69 . 1 1 19 19 LEU H H 1 7.671 0.020 . 1 . . . . A 19 LEU H . 30411 1 70 . 1 1 19 19 LEU HA H 1 5.233 0.020 . 1 . . . . A 19 LEU HA . 30411 1 71 . 1 1 19 19 LEU HB2 H 1 1.384 0.020 . 2 . . . . A 19 LEU HB2 . 30411 1 72 . 1 1 19 19 LEU HB3 H 1 2.249 0.020 . 2 . . . . A 19 LEU HB3 . 30411 1 73 . 1 1 19 19 LEU HG H 1 1.511 0.020 . 1 . . . . A 19 LEU HG . 30411 1 74 . 1 1 19 19 LEU HD11 H 1 0.980 0.020 . 2 . . . . A 19 LEU HD11 . 30411 1 75 . 1 1 19 19 LEU HD12 H 1 0.980 0.020 . 2 . . . . A 19 LEU HD12 . 30411 1 76 . 1 1 19 19 LEU HD13 H 1 0.980 0.020 . 2 . . . . A 19 LEU HD13 . 30411 1 77 . 1 1 19 19 LEU HD21 H 1 0.849 0.020 . 2 . . . . A 19 LEU HD21 . 30411 1 78 . 1 1 19 19 LEU HD22 H 1 0.849 0.020 . 2 . . . . A 19 LEU HD22 . 30411 1 79 . 1 1 19 19 LEU HD23 H 1 0.849 0.020 . 2 . . . . A 19 LEU HD23 . 30411 1 80 . 1 1 20 20 ARG H H 1 9.273 0.020 . 1 . . . . A 20 ARG H . 30411 1 81 . 1 1 20 20 ARG HA H 1 4.793 0.020 . 1 . . . . A 20 ARG HA . 30411 1 82 . 1 1 20 20 ARG HB2 H 1 1.812 0.020 . 1 . . . . A 20 ARG HB2 . 30411 1 83 . 1 1 20 20 ARG HG2 H 1 1.581 0.020 . 2 . . . . A 20 ARG HG2 . 30411 1 84 . 1 1 20 20 ARG HG3 H 1 1.663 0.020 . 2 . . . . A 20 ARG HG3 . 30411 1 85 . 1 1 20 20 ARG HD3 H 1 3.284 0.020 . 1 . . . . A 20 ARG HD3 . 30411 1 86 . 1 1 21 21 CYS H H 1 9.207 0.020 . 1 . . . . A 21 CYS H . 30411 1 87 . 1 1 21 21 CYS HA H 1 4.654 0.020 . 1 . . . . A 21 CYS HA . 30411 1 88 . 1 1 21 21 CYS HB2 H 1 2.616 0.020 . 1 . . . . A 21 CYS HB2 . 30411 1 89 . 1 1 22 22 LYS H H 1 8.347 0.020 . 1 . . . . A 22 LYS H . 30411 1 90 . 1 1 22 22 LYS HA H 1 4.225 0.020 . 1 . . . . A 22 LYS HA . 30411 1 91 . 1 1 23 23 LEU H H 1 8.835 0.020 . 1 . . . . A 23 LEU H . 30411 1 92 . 1 1 23 23 LEU HA H 1 4.051 0.020 . 1 . . . . A 23 LEU HA . 30411 1 93 . 1 1 23 23 LEU HB2 H 1 2.428 0.020 . 2 . . . . A 23 LEU HB2 . 30411 1 94 . 1 1 23 23 LEU HB3 H 1 1.748 0.020 . 2 . . . . A 23 LEU HB3 . 30411 1 95 . 1 1 23 23 LEU HG H 1 1.602 0.020 . 1 . . . . A 23 LEU HG . 30411 1 96 . 1 1 23 23 LEU HD11 H 1 1.050 0.020 . 1 . . . . A 23 LEU HD11 . 30411 1 97 . 1 1 23 23 LEU HD12 H 1 1.050 0.020 . 1 . . . . A 23 LEU HD12 . 30411 1 98 . 1 1 23 23 LEU HD13 H 1 1.050 0.020 . 1 . . . . A 23 LEU HD13 . 30411 1 99 . 1 1 24 24 TRP H H 1 8.561 0.020 . 1 . . . . A 24 TRP H . 30411 1 100 . 1 1 24 24 TRP HA H 1 5.501 0.020 . 1 . . . . A 24 TRP HA . 30411 1 101 . 1 1 24 24 TRP HB2 H 1 2.911 0.020 . 2 . . . . A 24 TRP HB2 . 30411 1 102 . 1 1 24 24 TRP HB3 H 1 3.214 0.020 . 2 . . . . A 24 TRP HB3 . 30411 1 103 . 1 1 24 24 TRP HD1 H 1 7.139 0.020 . 1 . . . . A 24 TRP HD1 . 30411 1 104 . 1 1 24 24 TRP HE1 H 1 10.485 0.020 . 1 . . . . A 24 TRP HE1 . 30411 1 105 . 1 1 25 25 CYS H H 1 8.955 0.020 . 1 . . . . A 25 CYS H . 30411 1 106 . 1 1 25 25 CYS HA H 1 4.947 0.020 . 1 . . . . A 25 CYS HA . 30411 1 107 . 1 1 25 25 CYS HB2 H 1 2.990 0.020 . 2 . . . . A 25 CYS HB2 . 30411 1 108 . 1 1 25 25 CYS HB3 H 1 3.706 0.020 . 2 . . . . A 25 CYS HB3 . 30411 1 109 . 1 1 26 26 ARG H H 1 9.731 0.020 . 1 . . . . A 26 ARG H . 30411 1 110 . 1 1 26 26 ARG HA H 1 5.249 0.020 . 1 . . . . A 26 ARG HA . 30411 1 111 . 1 1 26 26 ARG HB2 H 1 1.895 0.020 . 2 . . . . A 26 ARG HB2 . 30411 1 112 . 1 1 26 26 ARG HB3 H 1 2.217 0.020 . 2 . . . . A 26 ARG HB3 . 30411 1 113 . 1 1 26 26 ARG HG2 H 1 1.696 0.020 . 1 . . . . A 26 ARG HG2 . 30411 1 114 . 1 1 26 26 ARG HD2 H 1 2.988 0.020 . 2 . . . . A 26 ARG HD2 . 30411 1 115 . 1 1 26 26 ARG HD3 H 1 3.189 0.020 . 2 . . . . A 26 ARG HD3 . 30411 1 116 . 1 1 26 26 ARG HE H 1 6.220 0.020 . 1 . . . . A 26 ARG HE . 30411 1 117 . 1 1 27 27 LYS H H 1 8.724 0.020 . 1 . . . . A 27 LYS H . 30411 1 118 . 1 1 27 27 LYS HA H 1 4.437 0.020 . 1 . . . . A 27 LYS HA . 30411 1 119 . 1 1 27 27 LYS HB2 H 1 1.657 0.020 . 2 . . . . A 27 LYS HB2 . 30411 1 120 . 1 1 27 27 LYS HB3 H 1 1.800 0.020 . 2 . . . . A 27 LYS HB3 . 30411 1 121 . 1 1 27 27 LYS HG2 H 1 1.138 0.020 . 2 . . . . A 27 LYS HG2 . 30411 1 122 . 1 1 27 27 LYS HG3 H 1 1.293 0.020 . 2 . . . . A 27 LYS HG3 . 30411 1 123 . 1 1 27 27 LYS HD2 H 1 1.879 0.020 . 1 . . . . A 27 LYS HD2 . 30411 1 124 . 1 1 27 27 LYS HE2 H 1 2.313 0.020 . 1 . . . . A 27 LYS HE2 . 30411 1 125 . 1 1 28 28 GLU H H 1 8.274 0.020 . 1 . . . . A 28 GLU H . 30411 1 126 . 1 1 28 28 GLU HA H 1 4.496 0.020 . 1 . . . . A 28 GLU HA . 30411 1 127 . 1 1 28 28 GLU HB2 H 1 1.997 0.020 . 2 . . . . A 28 GLU HB2 . 30411 1 128 . 1 1 28 28 GLU HB3 H 1 2.118 0.020 . 2 . . . . A 28 GLU HB3 . 30411 1 129 . 1 1 28 28 GLU HG2 H 1 2.404 0.020 . 1 . . . . A 28 GLU HG2 . 30411 1 130 . 1 1 29 29 ILE H H 1 8.176 0.020 . 1 . . . . A 29 ILE H . 30411 1 131 . 1 1 29 29 ILE HA H 1 4.282 0.020 . 1 . . . . A 29 ILE HA . 30411 1 132 . 1 1 29 29 ILE HB H 1 1.973 0.020 . 1 . . . . A 29 ILE HB . 30411 1 133 . 1 1 29 29 ILE HG12 H 1 1.296 0.020 . 1 . . . . A 29 ILE HG12 . 30411 1 134 . 1 1 29 29 ILE HD11 H 1 1.041 0.020 . 1 . . . . A 29 ILE HD11 . 30411 1 135 . 1 1 29 29 ILE HD12 H 1 1.041 0.020 . 1 . . . . A 29 ILE HD12 . 30411 1 136 . 1 1 29 29 ILE HD13 H 1 1.041 0.020 . 1 . . . . A 29 ILE HD13 . 30411 1 stop_ save_