################################### # 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 36144 _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' 1 $sample_1 isotropic 36144 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 36144 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36144 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 1 1 LYS HA H 1 4.087 . . . . . . . A 1 LYS HA . 36144 1 2 . 1 1 1 1 LYS HB3 H 1 1.730 . . . . . . . A 1 LYS HB3 . 36144 1 3 . 1 1 1 1 LYS HG2 H 1 1.482 . . . . . . . A 1 LYS HG2 . 36144 1 4 . 1 1 1 1 LYS HG3 H 1 1.567 . . . . . . . A 1 LYS HG3 . 36144 1 5 . 1 1 1 1 LYS HD3 H 1 1.748 . . . . . . . A 1 LYS HD3 . 36144 1 6 . 1 1 1 1 LYS HE3 H 1 3.053 . . . . . . . A 1 LYS HE3 . 36144 1 7 . 1 1 1 1 LYS H H 1 8.475 . . . . . . . A 1 LYS H1 . 36144 1 8 . 1 1 2 2 LYS H H 1 8.519 . . . . . . . A 2 LYS H . 36144 1 9 . 1 1 2 2 LYS HA H 1 4.051 . . . . . . . A 2 LYS HA . 36144 1 10 . 1 1 2 2 LYS HB3 H 1 1.530 . . . . . . . A 2 LYS HB3 . 36144 1 11 . 1 1 2 2 LYS HG3 H 1 1.137 . . . . . . . A 2 LYS HG3 . 36144 1 12 . 1 1 2 2 LYS HD3 H 1 1.598 . . . . . . . A 2 LYS HD3 . 36144 1 13 . 1 1 2 2 LYS HE3 H 1 2.861 . . . . . . . A 2 LYS HE3 . 36144 1 14 . 1 1 3 3 TRP H H 1 7.573 . . . . . . . A 3 TRP H . 36144 1 15 . 1 1 3 3 TRP HA H 1 4.414 . . . . . . . A 3 TRP HA . 36144 1 16 . 1 1 3 3 TRP HB3 H 1 3.351 . . . . . . . A 3 TRP HB3 . 36144 1 17 . 1 1 3 3 TRP HD1 H 1 7.367 . . . . . . . A 3 TRP HD1 . 36144 1 18 . 1 1 3 3 TRP HE1 H 1 10.070 . . . . . . . A 3 TRP HE1 . 36144 1 19 . 1 1 3 3 TRP HE3 H 1 7.459 . . . . . . . A 3 TRP HE3 . 36144 1 20 . 1 1 3 3 TRP HZ2 H 1 7.560 . . . . . . . A 3 TRP HZ2 . 36144 1 21 . 1 1 3 3 TRP HZ3 H 1 6.917 . . . . . . . A 3 TRP HZ3 . 36144 1 22 . 1 1 3 3 TRP HH2 H 1 7.125 . . . . . . . A 3 TRP HH2 . 36144 1 23 . 1 1 4 4 ARG H H 1 7.699 . . . . . . . A 4 ARG H . 36144 1 24 . 1 1 4 4 ARG HA H 1 3.882 . . . . . . . A 4 ARG HA . 36144 1 25 . 1 1 4 4 ARG HB2 H 1 1.682 . . . . . . . A 4 ARG HB2 . 36144 1 26 . 1 1 4 4 ARG HB3 H 1 1.806 . . . . . . . A 4 ARG HB3 . 36144 1 27 . 1 1 4 4 ARG HG3 H 1 1.294 . . . . . . . A 4 ARG HG3 . 36144 1 28 . 1 1 4 4 ARG HD2 H 1 3.168 . . . . . . . A 4 ARG HD2 . 36144 1 29 . 1 1 4 4 ARG HD3 H 1 3.142 . . . . . . . A 4 ARG HD3 . 36144 1 30 . 1 1 5 5 LYS H H 1 7.757 . . . . . . . A 5 LYS H . 36144 1 31 . 1 1 5 5 LYS HA H 1 4.052 . . . . . . . A 5 LYS HA . 36144 1 32 . 1 1 5 5 LYS HB3 H 1 1.883 . . . . . . . A 5 LYS HB3 . 36144 1 33 . 1 1 5 5 LYS HG2 H 1 1.250 . . . . . . . A 5 LYS HG2 . 36144 1 34 . 1 1 5 5 LYS HG3 H 1 1.383 . . . . . . . A 5 LYS HG3 . 36144 1 35 . 1 1 5 5 LYS HD3 H 1 1.794 . . . . . . . A 5 LYS HD3 . 36144 1 36 . 1 1 5 5 LYS HE3 H 1 2.867 . . . . . . . A 5 LYS HE3 . 36144 1 37 . 1 1 6 6 TRP H H 1 7.926 . . . . . . . A 6 TRP H . 36144 1 38 . 1 1 6 6 TRP HA H 1 4.635 . . . . . . . A 6 TRP HA . 36144 1 39 . 1 1 6 6 TRP HB2 H 1 3.425 . . . . . . . A 6 TRP HB2 . 36144 1 40 . 1 1 6 6 TRP HB3 H 1 3.545 . . . . . . . A 6 TRP HB3 . 36144 1 41 . 1 1 6 6 TRP HD1 H 1 7.150 . . . . . . . A 6 TRP HD1 . 36144 1 42 . 1 1 6 6 TRP HE1 H 1 10.522 . . . . . . . A 6 TRP HE1 . 36144 1 43 . 1 1 6 6 TRP HE3 H 1 7.459 . . . . . . . A 6 TRP HE3 . 36144 1 44 . 1 1 6 6 TRP HZ2 H 1 7.471 . . . . . . . A 6 TRP HZ2 . 36144 1 45 . 1 1 6 6 TRP HZ3 H 1 6.530 . . . . . . . A 6 TRP HZ3 . 36144 1 46 . 1 1 6 6 TRP HH2 H 1 7.028 . . . . . . . A 6 TRP HH2 . 36144 1 47 . 1 1 7 7 LEU H H 1 8.325 . . . . . . . A 7 LEU H . 36144 1 48 . 1 1 7 7 LEU HA H 1 4.320 . . . . . . . A 7 LEU HA . 36144 1 49 . 1 1 7 7 LEU HB3 H 1 1.847 . . . . . . . A 7 LEU HB3 . 36144 1 50 . 1 1 7 7 LEU HG H 1 2.039 . . . . . . . A 7 LEU HG . 36144 1 51 . 1 1 7 7 LEU HD11 H 1 1.141 . . . . . . . A 7 LEU HD11 . 36144 1 52 . 1 1 7 7 LEU HD12 H 1 1.141 . . . . . . . A 7 LEU HD12 . 36144 1 53 . 1 1 7 7 LEU HD13 H 1 1.141 . . . . . . . A 7 LEU HD13 . 36144 1 54 . 1 1 7 7 LEU HD21 H 1 1.095 . . . . . . . A 7 LEU HD21 . 36144 1 55 . 1 1 7 7 LEU HD22 H 1 1.095 . . . . . . . A 7 LEU HD22 . 36144 1 56 . 1 1 7 7 LEU HD23 H 1 1.095 . . . . . . . A 7 LEU HD23 . 36144 1 57 . 1 1 8 8 LYS H H 1 8.019 . . . . . . . A 8 LYS H . 36144 1 58 . 1 1 8 8 LYS HA H 1 4.056 . . . . . . . A 8 LYS HA . 36144 1 59 . 1 1 8 8 LYS HB3 H 1 1.998 . . . . . . . A 8 LYS HB3 . 36144 1 60 . 1 1 8 8 LYS HG2 H 1 1.532 . . . . . . . A 8 LYS HG2 . 36144 1 61 . 1 1 8 8 LYS HG3 H 1 1.679 . . . . . . . A 8 LYS HG3 . 36144 1 62 . 1 1 8 8 LYS HD3 H 1 1.760 . . . . . . . A 8 LYS HD3 . 36144 1 63 . 1 1 8 8 LYS HE3 H 1 3.008 . . . . . . . A 8 LYS HE3 . 36144 1 64 . 1 1 9 9 TRP H H 1 7.874 . . . . . . . A 9 TRP H . 36144 1 65 . 1 1 9 9 TRP HA H 1 4.284 . . . . . . . A 9 TRP HA . 36144 1 66 . 1 1 9 9 TRP HB2 H 1 3.408 . . . . . . . A 9 TRP HB2 . 36144 1 67 . 1 1 9 9 TRP HB3 H 1 3.734 . . . . . . . A 9 TRP HB3 . 36144 1 68 . 1 1 9 9 TRP HD1 H 1 7.396 . . . . . . . A 9 TRP HD1 . 36144 1 69 . 1 1 9 9 TRP HE1 H 1 10.510 . . . . . . . A 9 TRP HE1 . 36144 1 70 . 1 1 9 9 TRP HE3 H 1 7.659 . . . . . . . A 9 TRP HE3 . 36144 1 71 . 1 1 9 9 TRP HZ2 H 1 7.593 . . . . . . . A 9 TRP HZ2 . 36144 1 72 . 1 1 9 9 TRP HZ3 H 1 6.998 . . . . . . . A 9 TRP HZ3 . 36144 1 73 . 1 1 9 9 TRP HH2 H 1 7.156 . . . . . . . A 9 TRP HH2 . 36144 1 74 . 1 1 10 10 LEU H H 1 8.362 . . . . . . . A 10 LEU H . 36144 1 75 . 1 1 10 10 LEU HA H 1 3.757 . . . . . . . A 10 LEU HA . 36144 1 76 . 1 1 10 10 LEU HB3 H 1 1.751 . . . . . . . A 10 LEU HB3 . 36144 1 77 . 1 1 10 10 LEU HG H 1 2.029 . . . . . . . A 10 LEU HG . 36144 1 78 . 1 1 10 10 LEU HD11 H 1 1.099 . . . . . . . A 10 LEU HD11 . 36144 1 79 . 1 1 10 10 LEU HD12 H 1 1.099 . . . . . . . A 10 LEU HD12 . 36144 1 80 . 1 1 10 10 LEU HD13 H 1 1.099 . . . . . . . A 10 LEU HD13 . 36144 1 81 . 1 1 11 11 ALA H H 1 8.182 . . . . . . . A 11 ALA H . 36144 1 82 . 1 1 11 11 ALA HA H 1 4.051 . . . . . . . A 11 ALA HA . 36144 1 83 . 1 1 11 11 ALA HB1 H 1 1.539 . . . . . . . A 11 ALA HB1 . 36144 1 84 . 1 1 11 11 ALA HB2 H 1 1.539 . . . . . . . A 11 ALA HB2 . 36144 1 85 . 1 1 11 11 ALA HB3 H 1 1.539 . . . . . . . A 11 ALA HB3 . 36144 1 86 . 1 1 12 12 LYS H H 1 7.488 . . . . . . . A 12 LYS H . 36144 1 87 . 1 1 12 12 LYS HA H 1 4.141 . . . . . . . A 12 LYS HA . 36144 1 88 . 1 1 12 12 LYS HB3 H 1 1.888 . . . . . . . A 12 LYS HB3 . 36144 1 89 . 1 1 12 12 LYS HG2 H 1 1.522 . . . . . . . A 12 LYS HG2 . 36144 1 90 . 1 1 12 12 LYS HG3 H 1 1.613 . . . . . . . A 12 LYS HG3 . 36144 1 91 . 1 1 12 12 LYS HD3 H 1 1.722 . . . . . . . A 12 LYS HD3 . 36144 1 92 . 1 1 12 12 LYS HE3 H 1 3.006 . . . . . . . A 12 LYS HE3 . 36144 1 93 . 1 1 13 13 LYS H H 1 7.752 . . . . . . . A 13 LYS H . 36144 1 94 . 1 1 13 13 LYS HA H 1 4.017 . . . . . . . A 13 LYS HA . 36144 1 95 . 1 1 13 13 LYS HB3 H 1 1.696 . . . . . . . A 13 LYS HB3 . 36144 1 96 . 1 1 13 13 LYS HG2 H 1 0.982 . . . . . . . A 13 LYS HG2 . 36144 1 97 . 1 1 13 13 LYS HG3 H 1 1.171 . . . . . . . A 13 LYS HG3 . 36144 1 98 . 1 1 13 13 LYS HD3 H 1 1.421 . . . . . . . A 13 LYS HD3 . 36144 1 99 . 1 1 13 13 LYS HE2 H 1 2.440 . . . . . . . A 13 LYS HE2 . 36144 1 100 . 1 1 13 13 LYS HE3 H 1 2.721 . . . . . . . A 13 LYS HE3 . 36144 1 stop_ save_