################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 21002 _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 $chemical_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 21002 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21002 1 3 '2D 1H-1H COSY' 1 $sample_1 isotropic 21002 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.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 ALA H H 1 6.81 0.1 . 1 . . . . 1 ALA H . 21002 1 2 . 1 1 1 1 ALA HA H 1 4.00 0.1 . 1 . . . . 1 ALA HA . 21002 1 3 . 1 1 1 1 ALA HB1 H 1 1.14 0.1 . 1 . . . . 1 ALA HB . 21002 1 4 . 1 1 1 1 ALA HB2 H 1 1.14 0.1 . 1 . . . . 1 ALA HB . 21002 1 5 . 1 1 1 1 ALA HB3 H 1 1.14 0.1 . 1 . . . . 1 ALA HB . 21002 1 6 . 1 1 2 2 TRP H H 1 8.08 0.1 . 1 . . . . 2 TRP H . 21002 1 7 . 1 1 2 2 TRP HA H 1 5.04 0.1 . 1 . . . . 2 TRP HA . 21002 1 8 . 1 1 2 2 TRP HB2 H 1 3.07 0.1 . 2 . . . . 2 TRP HB2 . 21002 1 9 . 1 1 2 2 TRP HB3 H 1 2.86 0.1 . 2 . . . . 2 TRP HB3 . 21002 1 10 . 1 1 2 2 TRP HD1 H 1 7.21 0.1 . 1 . . . . 2 TRP HD1 . 21002 1 11 . 1 1 2 2 TRP HE1 H 1 9.94 0.1 . 1 . . . . 2 TRP HE1 . 21002 1 12 . 1 1 2 2 TRP HE3 H 1 7.36 0.1 . 1 . . . . 2 TRP HE3 . 21002 1 13 . 1 1 2 2 TRP HZ3 H 1 7.15 0.1 . 1 . . . . 2 TRP HZ3 . 21002 1 14 . 1 1 2 2 TRP HH2 H 1 7.21 0.1 . 1 . . . . 2 TRP HH2 . 21002 1 15 . 1 1 3 3 ALA H H 1 9.64 0.1 . 1 . . . . 3 ALA H . 21002 1 16 . 1 1 3 3 ALA HA H 1 4.94 0.1 . 1 . . . . 3 ALA HA . 21002 1 17 . 1 1 3 3 ALA HB1 H 1 1.41 0.1 . 1 . . . . 3 ALA HB . 21002 1 18 . 1 1 3 3 ALA HB2 H 1 1.41 0.1 . 1 . . . . 3 ALA HB . 21002 1 19 . 1 1 3 3 ALA HB3 H 1 1.41 0.1 . 1 . . . . 3 ALA HB . 21002 1 20 . 1 1 4 4 TRP H H 1 8.82 0.1 . 1 . . . . 4 TRP H . 21002 1 21 . 1 1 4 4 TRP HA H 1 4.64 0.1 . 1 . . . . 4 TRP HA . 21002 1 22 . 1 1 4 4 TRP HB2 H 1 1.94 0.1 . 2 . . . . 4 TRP HB2 . 21002 1 23 . 1 1 4 4 TRP HB3 H 1 2.90 0.1 . 2 . . . . 4 TRP HB3 . 21002 1 24 . 1 1 4 4 TRP HD1 H 1 6.76 0.1 . 1 . . . . 4 TRP HD1 . 21002 1 25 . 1 1 4 4 TRP HE1 H 1 9.91 0.1 . 1 . . . . 4 TRP HE1 . 21002 1 26 . 1 1 4 4 TRP HE3 H 1 5.72 0.1 . 1 . . . . 4 TRP HE3 . 21002 1 27 . 1 1 4 4 TRP HZ2 H 1 7.20 0.1 . 1 . . . . 4 TRP HZ2 . 21002 1 28 . 1 1 4 4 TRP HZ3 H 1 6.47 0.1 . 1 . . . . 4 TRP HZ3 . 21002 1 29 . 1 1 4 4 TRP HH2 H 1 6.95 0.1 . 1 . . . . 4 TRP HH2 . 21002 1 30 . 1 1 5 5 GLU H H 1 8.77 0.1 . 1 . . . . 5 GLU H . 21002 1 31 . 1 1 5 5 GLU HA H 1 4.31 0.1 . 1 . . . . 5 GLU HA . 21002 1 32 . 1 1 5 5 GLU HB2 H 1 1.73 0.1 . 2 . . . . 5 GLU HB2 . 21002 1 33 . 1 1 5 5 GLU HB3 H 1 1.78 0.1 . 2 . . . . 5 GLU HB3 . 21002 1 34 . 1 1 5 5 GLU HG2 H 1 2.03 0.1 . 2 . . . . 5 GLU HG2 . 21002 1 35 . 1 1 5 5 GLU HG3 H 1 2.06 0.1 . 2 . . . . 5 GLU HG3 . 21002 1 36 . 1 1 6 6 AIB H H 1 8.89 0.1 . 1 . . . . 6 AIB H . 21002 1 37 . 1 1 6 6 AIB HB11 H 1 1.30 0.1 . 1 . . . . 6 AIB MB1 . 21002 1 38 . 1 1 6 6 AIB HB12 H 1 1.30 0.1 . 1 . . . . 6 AIB MB1 . 21002 1 39 . 1 1 6 6 AIB HB13 H 1 1.30 0.1 . 1 . . . . 6 AIB MB1 . 21002 1 40 . 1 1 6 6 AIB HB21 H 1 1.30 0.1 . 1 . . . . 6 AIB MB2 . 21002 1 41 . 1 1 6 6 AIB HB22 H 1 1.30 0.1 . 1 . . . . 6 AIB MB2 . 21002 1 42 . 1 1 6 6 AIB HB23 H 1 1.30 0.1 . 1 . . . . 6 AIB MB2 . 21002 1 43 . 1 1 7 7 GLY H H 1 7.47 0.1 . 1 . . . . 7 GLY H . 21002 1 44 . 1 1 7 7 GLY HA2 H 1 3.77 0.1 . 2 . . . . 7 GLY HA2 . 21002 1 45 . 1 1 7 7 GLY HA3 H 1 3.13 0.1 . 2 . . . . 7 GLY HA3 . 21002 1 46 . 1 1 8 8 LYS H H 1 7.02 0.1 . 1 . . . . 8 LYS H . 21002 1 47 . 1 1 8 8 LYS HA H 1 4.24 0.1 . 1 . . . . 8 LYS HA . 21002 1 48 . 1 1 8 8 LYS HB2 H 1 1.76 0.1 . 2 . . . . 8 LYS HB2 . 21002 1 49 . 1 1 8 8 LYS HB3 H 1 1.76 0.1 . 2 . . . . 8 LYS HB3 . 21002 1 50 . 1 1 8 8 LYS HG2 H 1 1.29 0.1 . 2 . . . . 8 LYS HG2 . 21002 1 51 . 1 1 8 8 LYS HG3 H 1 1.21 0.1 . 2 . . . . 8 LYS HG3 . 21002 1 52 . 1 1 8 8 LYS HD2 H 1 1.64 0.1 . 2 . . . . 8 LYS HD2 . 21002 1 53 . 1 1 8 8 LYS HD3 H 1 1.64 0.1 . 2 . . . . 8 LYS HD3 . 21002 1 54 . 1 1 8 8 LYS HE2 H 1 2.97 0.1 . 2 . . . . 8 LYS HE2 . 21002 1 55 . 1 1 8 8 LYS HE3 H 1 2.97 0.1 . 2 . . . . 8 LYS HE3 . 21002 1 56 . 1 1 9 9 TRP H H 1 8.22 0.1 . 1 . . . . 9 TRP H . 21002 1 57 . 1 1 9 9 TRP HA H 1 5.11 0.1 . 1 . . . . 9 TRP HA . 21002 1 58 . 1 1 9 9 TRP HB2 H 1 3.20 0.1 . 2 . . . . 9 TRP HB2 . 21002 1 59 . 1 1 9 9 TRP HB3 H 1 2.76 0.1 . 2 . . . . 9 TRP HB3 . 21002 1 60 . 1 1 9 9 TRP HD1 H 1 7.06 0.1 . 1 . . . . 9 TRP HD1 . 21002 1 61 . 1 1 9 9 TRP HE1 H 1 9.66 0.1 . 1 . . . . 9 TRP HE1 . 21002 1 62 . 1 1 9 9 TRP HZ2 H 1 7.11 0.1 . 1 . . . . 9 TRP HZ2 . 21002 1 63 . 1 1 9 9 TRP HZ3 H 1 7.22 0.1 . 1 . . . . 9 TRP HZ3 . 21002 1 64 . 1 1 9 9 TRP HH2 H 1 7.03 0.1 . 1 . . . . 9 TRP HH2 . 21002 1 65 . 1 1 10 10 ALA H H 1 9.81 0.1 . 1 . . . . 10 ALA H . 21002 1 66 . 1 1 10 10 ALA HA H 1 5.00 0.1 . 1 . . . . 10 ALA HA . 21002 1 67 . 1 1 10 10 ALA HB1 H 1 1.43 0.1 . 1 . . . . 10 ALA HB . 21002 1 68 . 1 1 10 10 ALA HB2 H 1 1.43 0.1 . 1 . . . . 10 ALA HB . 21002 1 69 . 1 1 10 10 ALA HB3 H 1 1.43 0.1 . 1 . . . . 10 ALA HB . 21002 1 70 . 1 1 11 11 TRP H H 1 8.85 0.1 . 1 . . . . 11 TRP H . 21002 1 71 . 1 1 11 11 TRP HA H 1 4.09 0.1 . 1 . . . . 11 TRP HA . 21002 1 72 . 1 1 11 11 TRP HB2 H 1 1.90 0.1 . 2 . . . . 11 TRP HB2 . 21002 1 73 . 1 1 11 11 TRP HB3 H 1 2.74 0.1 . 2 . . . . 11 TRP HB3 . 21002 1 74 . 1 1 11 11 TRP HD1 H 1 6.71 0.1 . 1 . . . . 11 TRP HD1 . 21002 1 75 . 1 1 11 11 TRP HE1 H 1 9.91 0.1 . 1 . . . . 11 TRP HE1 . 21002 1 76 . 1 1 11 11 TRP HE3 H 1 5.35 0.1 . 1 . . . . 11 TRP HE3 . 21002 1 77 . 1 1 11 11 TRP HZ2 H 1 7.21 0.1 . 1 . . . . 11 TRP HZ2 . 21002 1 78 . 1 1 11 11 TRP HZ3 H 1 6.45 0.1 . 1 . . . . 11 TRP HZ3 . 21002 1 79 . 1 1 11 11 TRP HH2 H 1 6.95 0.1 . 1 . . . . 11 TRP HH2 . 21002 1 80 . 1 1 12 12 LYS H H 1 8.13 0.1 . 1 . . . . 12 LYS H . 21002 1 81 . 1 1 12 12 LYS HA H 1 4.18 0.1 . 1 . . . . 12 LYS HA . 21002 1 82 . 1 1 12 12 LYS HB2 H 1 1.45 0.1 . 2 . . . . 12 LYS HB2 . 21002 1 83 . 1 1 12 12 LYS HB3 H 1 1.45 0.1 . 2 . . . . 12 LYS HB3 . 21002 1 84 . 1 1 12 12 LYS HG2 H 1 1.24 0.1 . 2 . . . . 12 LYS HG2 . 21002 1 85 . 1 1 12 12 LYS HG3 H 1 1.24 0.1 . 2 . . . . 12 LYS HG3 . 21002 1 86 . 1 1 12 12 LYS HD2 H 1 1.62 0.1 . 2 . . . . 12 LYS HD2 . 21002 1 87 . 1 1 12 12 LYS HD3 H 1 1.62 0.1 . 2 . . . . 12 LYS HD3 . 21002 1 stop_ save_