################################### # 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 30976 _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 TOCSY' . . . 30976 1 2 '2D 1H-1H NOESY' . . . 30976 1 3 '2D 1H-13C HSQC' . . . 30976 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 LEU HA H 1 4.241 0.001 . 1 . . . . A 1 LEU HA . 30976 1 2 . 1 . 1 1 1 LEU CA C 13 56.391 0.000 . 1 . . . . A 1 LEU CA . 30976 1 3 . 1 . 1 2 2 LYS H H 1 8.503 0.003 . 1 . . . . A 2 LYS H . 30976 1 4 . 1 . 1 2 2 LYS HA H 1 4.257 0.000 . 1 . . . . A 2 LYS HA . 30976 1 5 . 1 . 1 2 2 LYS HB2 H 1 1.918 0.001 . 1 . . . . A 2 LYS HB2 . 30976 1 6 . 1 . 1 2 2 LYS HB3 H 1 1.918 0.001 . 1 . . . . A 2 LYS HB3 . 30976 1 7 . 1 . 1 2 2 LYS HG2 H 1 1.496 0.001 . 1 . . . . A 2 LYS HG2 . 30976 1 8 . 1 . 1 2 2 LYS HG3 H 1 1.496 0.001 . 1 . . . . A 2 LYS HG3 . 30976 1 9 . 1 . 1 2 2 LYS HD2 H 1 1.710 0.001 . 1 . . . . A 2 LYS HD2 . 30976 1 10 . 1 . 1 2 2 LYS HD3 H 1 1.710 0.001 . 1 . . . . A 2 LYS HD3 . 30976 1 11 . 1 . 1 2 2 LYS HE2 H 1 3.014 0.000 . 1 . . . . A 2 LYS HE2 . 30976 1 12 . 1 . 1 2 2 LYS HE3 H 1 3.014 0.000 . 1 . . . . A 2 LYS HE3 . 30976 1 13 . 1 . 1 2 2 LYS CA C 13 56.826 0.000 . 1 . . . . A 2 LYS CA . 30976 1 14 . 1 . 1 2 2 LYS CB C 13 32.578 0.000 . 1 . . . . A 2 LYS CB . 30976 1 15 . 1 . 1 2 2 LYS CG C 13 24.748 0.000 . 1 . . . . A 2 LYS CG . 30976 1 16 . 1 . 1 2 2 LYS CE C 13 41.973 0.000 . 1 . . . . A 2 LYS CE . 30976 1 17 . 1 . 1 3 3 LYS H H 1 8.099 0.001 . 1 . . . . A 3 LYS H . 30976 1 18 . 1 . 1 3 3 LYS HA H 1 3.858 0.002 . 1 . . . . A 3 LYS HA . 30976 1 19 . 1 . 1 3 3 LYS HB2 H 1 1.776 0.001 . 1 . . . . A 3 LYS HB2 . 30976 1 20 . 1 . 1 3 3 LYS HB3 H 1 1.776 0.001 . 1 . . . . A 3 LYS HB3 . 30976 1 21 . 1 . 1 3 3 LYS HG2 H 1 1.388 0.001 . 1 . . . . A 3 LYS HG2 . 30976 1 22 . 1 . 1 3 3 LYS HG3 H 1 1.388 0.001 . 1 . . . . A 3 LYS HG3 . 30976 1 23 . 1 . 1 3 3 LYS HD2 H 1 1.546 0.000 . 1 . . . . A 3 LYS HD2 . 30976 1 24 . 1 . 1 3 3 LYS HD3 H 1 1.546 0.000 . 1 . . . . A 3 LYS HD3 . 30976 1 25 . 1 . 1 3 3 LYS HE2 H 1 3.027 0.000 . 1 . . . . A 3 LYS HE2 . 30976 1 26 . 1 . 1 3 3 LYS HE3 H 1 3.027 0.000 . 1 . . . . A 3 LYS HE3 . 30976 1 27 . 1 . 1 3 3 LYS CA C 13 57.217 0.000 . 1 . . . . A 3 LYS CA . 30976 1 28 . 1 . 1 3 3 LYS CB C 13 32.080 0.000 . 1 . . . . A 3 LYS CB . 30976 1 29 . 1 . 1 3 3 LYS CG C 13 24.501 0.000 . 1 . . . . A 3 LYS CG . 30976 1 30 . 1 . 1 3 3 LYS CE C 13 41.978 0.000 . 1 . . . . A 3 LYS CE . 30976 1 31 . 1 . 1 4 4 LEU H H 1 8.000 0.003 . 1 . . . . A 4 LEU H . 30976 1 32 . 1 . 1 4 4 LEU HA H 1 4.113 0.005 . 1 . . . . A 4 LEU HA . 30976 1 33 . 1 . 1 4 4 LEU HB2 H 1 1.567 0.001 . 1 . . . . A 4 LEU HB2 . 30976 1 34 . 1 . 1 4 4 LEU HB3 H 1 1.567 0.001 . 1 . . . . A 4 LEU HB3 . 30976 1 35 . 1 . 1 4 4 LEU HG H 1 1.681 0.001 . 1 . . . . A 4 LEU HG . 30976 1 36 . 1 . 1 4 4 LEU HD11 H 1 0.833 0.001 . 2 . . . . A 4 LEU HD11 . 30976 1 37 . 1 . 1 4 4 LEU HD12 H 1 0.833 0.001 . 2 . . . . A 4 LEU HD12 . 30976 1 38 . 1 . 1 4 4 LEU HD13 H 1 0.833 0.001 . 2 . . . . A 4 LEU HD13 . 30976 1 39 . 1 . 1 4 4 LEU HD21 H 1 0.907 0.001 . 2 . . . . A 4 LEU HD21 . 30976 1 40 . 1 . 1 4 4 LEU HD22 H 1 0.907 0.001 . 2 . . . . A 4 LEU HD22 . 30976 1 41 . 1 . 1 4 4 LEU HD23 H 1 0.907 0.001 . 2 . . . . A 4 LEU HD23 . 30976 1 42 . 1 . 1 4 4 LEU CA C 13 56.769 0.000 . 1 . . . . A 4 LEU CA . 30976 1 43 . 1 . 1 4 4 LEU CB C 13 41.558 0.000 . 1 . . . . A 4 LEU CB . 30976 1 44 . 1 . 1 4 4 LEU CG C 13 26.966 0.000 . 1 . . . . A 4 LEU CG . 30976 1 45 . 1 . 1 4 4 LEU CD1 C 13 23.776 0.000 . 2 . . . . A 4 LEU CD1 . 30976 1 46 . 1 . 1 4 4 LEU CD2 C 13 25.060 0.000 . 2 . . . . A 4 LEU CD2 . 30976 1 47 . 1 . 1 5 5 TRP H H 1 7.492 0.003 . 1 . . . . A 5 TRP H . 30976 1 48 . 1 . 1 5 5 TRP HA H 1 4.440 0.002 . 1 . . . . A 5 TRP HA . 30976 1 49 . 1 . 1 5 5 TRP HB2 H 1 3.288 0.003 . 1 . . . . A 5 TRP HB2 . 30976 1 50 . 1 . 1 5 5 TRP HB3 H 1 3.288 0.003 . 1 . . . . A 5 TRP HB3 . 30976 1 51 . 1 . 1 5 5 TRP HD1 H 1 7.265 0.003 . 1 . . . . A 5 TRP HD1 . 30976 1 52 . 1 . 1 5 5 TRP HE1 H 1 9.987 0.001 . 1 . . . . A 5 TRP HE1 . 30976 1 53 . 1 . 1 5 5 TRP HE3 H 1 7.484 0.001 . 1 . . . . A 5 TRP HE3 . 30976 1 54 . 1 . 1 5 5 TRP HZ2 H 1 7.455 0.001 . 1 . . . . A 5 TRP HZ2 . 30976 1 55 . 1 . 1 5 5 TRP HZ3 H 1 7.027 0.001 . 1 . . . . A 5 TRP HZ3 . 30976 1 56 . 1 . 1 5 5 TRP HH2 H 1 7.128 0.001 . 1 . . . . A 5 TRP HH2 . 30976 1 57 . 1 . 1 5 5 TRP CA C 13 58.407 0.000 . 1 . . . . A 5 TRP CA . 30976 1 58 . 1 . 1 5 5 TRP CD1 C 13 127.094 0.000 . 1 . . . . A 5 TRP CD1 . 30976 1 59 . 1 . 1 5 5 TRP CE3 C 13 120.055 0.000 . 1 . . . . A 5 TRP CE3 . 30976 1 60 . 1 . 1 5 5 TRP CZ2 C 13 114.236 0.000 . 1 . . . . A 5 TRP CZ2 . 30976 1 61 . 1 . 1 5 5 TRP CZ3 C 13 121.434 0.000 . 1 . . . . A 5 TRP CZ3 . 30976 1 62 . 1 . 1 5 5 TRP CH2 C 13 124.011 0.000 . 1 . . . . A 5 TRP CH2 . 30976 1 63 . 1 . 1 6 6 ARG H H 1 7.611 0.001 . 1 . . . . A 6 ARG H . 30976 1 64 . 1 . 1 6 6 ARG HA H 1 3.916 0.002 . 1 . . . . A 6 ARG HA . 30976 1 65 . 1 . 1 6 6 ARG HB2 H 1 1.697 0.001 . 1 . . . . A 6 ARG HB2 . 30976 1 66 . 1 . 1 6 6 ARG HB3 H 1 1.697 0.001 . 1 . . . . A 6 ARG HB3 . 30976 1 67 . 1 . 1 6 6 ARG HG2 H 1 1.367 0.001 . 1 . . . . A 6 ARG HG2 . 30976 1 68 . 1 . 1 6 6 ARG HG3 H 1 1.367 0.001 . 1 . . . . A 6 ARG HG3 . 30976 1 69 . 1 . 1 6 6 ARG HD2 H 1 3.056 0.001 . 1 . . . . A 6 ARG HD2 . 30976 1 70 . 1 . 1 6 6 ARG HD3 H 1 3.056 0.001 . 1 . . . . A 6 ARG HD3 . 30976 1 71 . 1 . 1 6 6 ARG HE H 1 7.020 0.008 . 1 . . . . A 6 ARG HE . 30976 1 72 . 1 . 1 6 6 ARG CA C 13 58.202 0.000 . 1 . . . . A 6 ARG CA . 30976 1 73 . 1 . 1 6 6 ARG CB C 13 28.941 0.000 . 1 . . . . A 6 ARG CB . 30976 1 74 . 1 . 1 6 6 ARG CG C 13 31.077 0.000 . 1 . . . . A 6 ARG CG . 30976 1 75 . 1 . 1 6 6 ARG CD C 13 43.193 0.000 . 1 . . . . A 6 ARG CD . 30976 1 76 . 1 . 1 7 7 PHE H H 1 7.672 0.001 . 1 . . . . A 7 PHE H . 30976 1 77 . 1 . 1 7 7 PHE HA H 1 4.373 0.001 . 1 . . . . A 7 PHE HA . 30976 1 78 . 1 . 1 7 7 PHE HB2 H 1 3.120 0.000 . 2 . . . . A 7 PHE HB2 . 30976 1 79 . 1 . 1 7 7 PHE HB3 H 1 3.209 0.000 . 2 . . . . A 7 PHE HB3 . 30976 1 80 . 1 . 1 7 7 PHE CA C 13 59.376 0.000 . 1 . . . . A 7 PHE CA . 30976 1 81 . 1 . 1 8 8 LEU H H 1 7.777 0.008 . 1 . . . . A 8 LEU H . 30976 1 82 . 1 . 1 8 8 LEU HA H 1 4.036 0.001 . 1 . . . . A 8 LEU HA . 30976 1 83 . 1 . 1 8 8 LEU HB2 H 1 1.854 0.001 . 1 . . . . A 8 LEU HB2 . 30976 1 84 . 1 . 1 8 8 LEU HB3 H 1 1.854 0.001 . 1 . . . . A 8 LEU HB3 . 30976 1 85 . 1 . 1 8 8 LEU HD11 H 1 0.922 0.000 . 2 . . . . A 8 LEU HD11 . 30976 1 86 . 1 . 1 8 8 LEU HD12 H 1 0.922 0.000 . 2 . . . . A 8 LEU HD12 . 30976 1 87 . 1 . 1 8 8 LEU HD13 H 1 0.922 0.000 . 2 . . . . A 8 LEU HD13 . 30976 1 88 . 1 . 1 8 8 LEU HD21 H 1 0.979 0.000 . 2 . . . . A 8 LEU HD21 . 30976 1 89 . 1 . 1 8 8 LEU HD22 H 1 0.979 0.000 . 2 . . . . A 8 LEU HD22 . 30976 1 90 . 1 . 1 8 8 LEU HD23 H 1 0.979 0.000 . 2 . . . . A 8 LEU HD23 . 30976 1 91 . 1 . 1 8 8 LEU CA C 13 56.710 0.000 . 1 . . . . A 8 LEU CA . 30976 1 92 . 1 . 1 8 8 LEU CB C 13 42.017 0.000 . 1 . . . . A 8 LEU CB . 30976 1 93 . 1 . 1 8 8 LEU CD1 C 13 25.376 0.000 . 2 . . . . A 8 LEU CD1 . 30976 1 94 . 1 . 1 8 8 LEU CD2 C 13 25.179 0.000 . 2 . . . . A 8 LEU CD2 . 30976 1 95 . 1 . 1 9 9 LYS H H 1 7.646 0.001 . 1 . . . . A 9 LYS H . 30976 1 96 . 1 . 1 9 9 LYS HA H 1 4.251 0.000 . 1 . . . . A 9 LYS HA . 30976 1 97 . 1 . 1 9 9 LYS HB2 H 1 1.876 0.000 . 1 . . . . A 9 LYS HB2 . 30976 1 98 . 1 . 1 9 9 LYS HB3 H 1 1.876 0.000 . 1 . . . . A 9 LYS HB3 . 30976 1 99 . 1 . 1 9 9 LYS HG2 H 1 1.493 0.001 . 1 . . . . A 9 LYS HG2 . 30976 1 100 . 1 . 1 9 9 LYS HG3 H 1 1.493 0.001 . 1 . . . . A 9 LYS HG3 . 30976 1 101 . 1 . 1 9 9 LYS HD2 H 1 1.693 0.002 . 1 . . . . A 9 LYS HD2 . 30976 1 102 . 1 . 1 9 9 LYS HD3 H 1 1.693 0.002 . 1 . . . . A 9 LYS HD3 . 30976 1 103 . 1 . 1 9 9 LYS CA C 13 56.452 0.000 . 1 . . . . A 9 LYS CA . 30976 1 104 . 1 . 1 9 9 LYS CB C 13 32.326 0.000 . 1 . . . . A 9 LYS CB . 30976 1 105 . 1 . 1 10 10 LYS H H 1 7.627 0.001 . 1 . . . . A 10 LYS H . 30976 1 106 . 1 . 1 10 10 LYS HA H 1 4.093 0.001 . 1 . . . . A 10 LYS HA . 30976 1 107 . 1 . 1 10 10 LYS HB2 H 1 1.847 0.000 . 1 . . . . A 10 LYS HB2 . 30976 1 108 . 1 . 1 10 10 LYS HB3 H 1 1.847 0.000 . 1 . . . . A 10 LYS HB3 . 30976 1 109 . 1 . 1 10 10 LYS HG2 H 1 1.533 0.000 . 1 . . . . A 10 LYS HG2 . 30976 1 110 . 1 . 1 10 10 LYS HG3 H 1 1.533 0.000 . 1 . . . . A 10 LYS HG3 . 30976 1 111 . 1 . 1 10 10 LYS HD2 H 1 1.748 0.000 . 1 . . . . A 10 LYS HD2 . 30976 1 112 . 1 . 1 10 10 LYS HD3 H 1 1.748 0.000 . 1 . . . . A 10 LYS HD3 . 30976 1 113 . 1 . 1 10 10 LYS HE2 H 1 2.965 0.001 . 2 . . . . A 10 LYS HE2 . 30976 1 114 . 1 . 1 10 10 LYS HE3 H 1 2.965 0.000 . 2 . . . . A 10 LYS HE3 . 30976 1 115 . 1 . 1 10 10 LYS CA C 13 56.830 0.000 . 1 . . . . A 10 LYS CA . 30976 1 116 . 1 . 1 10 10 LYS CB C 13 32.324 0.000 . 1 . . . . A 10 LYS CB . 30976 1 117 . 1 . 1 10 10 LYS CE C 13 41.917 0.000 . 1 . . . . A 10 LYS CE . 30976 1 118 . 1 . 1 11 11 LEU H H 1 7.436 0.001 . 1 . . . . A 11 LEU H . 30976 1 119 . 1 . 1 11 11 LEU HA H 1 4.242 0.003 . 1 . . . . A 11 LEU HA . 30976 1 120 . 1 . 1 11 11 LEU HB2 H 1 1.795 0.001 . 1 . . . . A 11 LEU HB2 . 30976 1 121 . 1 . 1 11 11 LEU HB3 H 1 1.795 0.001 . 1 . . . . A 11 LEU HB3 . 30976 1 122 . 1 . 1 11 11 LEU HD11 H 1 0.943 0.002 . 2 . . . . A 11 LEU HD11 . 30976 1 123 . 1 . 1 11 11 LEU HD12 H 1 0.943 0.002 . 2 . . . . A 11 LEU HD12 . 30976 1 124 . 1 . 1 11 11 LEU HD13 H 1 0.943 0.002 . 2 . . . . A 11 LEU HD13 . 30976 1 125 . 1 . 1 11 11 LEU HD21 H 1 0.849 0.001 . 2 . . . . A 11 LEU HD21 . 30976 1 126 . 1 . 1 11 11 LEU HD22 H 1 0.849 0.001 . 2 . . . . A 11 LEU HD22 . 30976 1 127 . 1 . 1 11 11 LEU HD23 H 1 0.849 0.001 . 2 . . . . A 11 LEU HD23 . 30976 1 128 . 1 . 1 11 11 LEU CA C 13 56.391 0.000 . 1 . . . . A 11 LEU CA . 30976 1 129 . 1 . 1 11 11 LEU CB C 13 42.145 0.000 . 1 . . . . A 11 LEU CB . 30976 1 130 . 1 . 1 11 11 LEU CD1 C 13 25.443 0.000 . 2 . . . . A 11 LEU CD1 . 30976 1 131 . 1 . 1 11 11 LEU CD2 C 13 23.097 0.000 . 2 . . . . A 11 LEU CD2 . 30976 1 stop_ save_