################################### # 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 25911 _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' . . . 25911 1 2 '2D 1H-1H NOESY' . . . 25911 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 2 2 ALA H H 1 8.667 0.035 . 1 . . . A 2 ALA H . 25911 1 2 . 1 1 2 2 ALA HA H 1 4.834 0.002 . 1 . . . A 2 ALA HA . 25911 1 3 . 1 1 2 2 ALA HB1 H 1 1.401 0.008 . 1 . . . A 2 ALA HB1 . 25911 1 4 . 1 1 2 2 ALA HB2 H 1 1.401 0.008 . 1 . . . A 2 ALA HB2 . 25911 1 5 . 1 1 2 2 ALA HB3 H 1 1.401 0.008 . 1 . . . A 2 ALA HB3 . 25911 1 6 . 1 1 3 3 ARG H H 1 8.096 0.003 . 1 . . . A 3 ARG H . 25911 1 7 . 1 1 3 3 ARG HA H 1 4.145 0.011 . 1 . . . A 3 ARG HA . 25911 1 8 . 1 1 3 3 ARG HB2 H 1 1.752 0.005 . 2 . . . A 3 ARG HB2 . 25911 1 9 . 1 1 3 3 ARG HB3 H 1 1.752 0.005 . 2 . . . A 3 ARG HB3 . 25911 1 10 . 1 1 3 3 ARG HG2 H 1 1.586 0.002 . 2 . . . A 3 ARG HG2 . 25911 1 11 . 1 1 3 3 ARG HG3 H 1 1.586 0.002 . 2 . . . A 3 ARG HG3 . 25911 1 12 . 1 1 4 4 GLY H H 1 8.285 0.007 . 1 . . . A 4 GLY H . 25911 1 13 . 1 1 4 4 GLY HA2 H 1 3.889 0.019 . 2 . . . A 4 GLY HA2 . 25911 1 14 . 1 1 4 4 GLY HA3 H 1 3.889 0.019 . 2 . . . A 4 GLY HA3 . 25911 1 15 . 1 1 5 5 TRP H H 1 7.989 0.006 . 1 . . . A 5 TRP H . 25911 1 16 . 1 1 5 5 TRP HA H 1 4.593 0.003 . 1 . . . A 5 TRP HA . 25911 1 17 . 1 1 5 5 TRP HB2 H 1 3.286 0.002 . 2 . . . A 5 TRP HB2 . 25911 1 18 . 1 1 5 5 TRP HB3 H 1 3.286 0.002 . 2 . . . A 5 TRP HB3 . 25911 1 19 . 1 1 5 5 TRP HD1 H 1 7.276 0.010 . 1 . . . A 5 TRP HD1 . 25911 1 20 . 1 1 6 6 LYS H H 1 8.021 0.002 . 1 . . . A 6 LYS H . 25911 1 21 . 1 1 6 6 LYS HA H 1 4.130 0.004 . 1 . . . A 6 LYS HA . 25911 1 22 . 1 1 6 6 LYS HB2 H 1 1.695 0.001 . 2 . . . A 6 LYS HB2 . 25911 1 23 . 1 1 6 6 LYS HB3 H 1 1.695 0.001 . 2 . . . A 6 LYS HB3 . 25911 1 24 . 1 1 6 6 LYS HG2 H 1 1.190 0.003 . 2 . . . A 6 LYS HG2 . 25911 1 25 . 1 1 6 6 LYS HG3 H 1 1.190 0.003 . 2 . . . A 6 LYS HG3 . 25911 1 26 . 1 1 6 6 LYS HD2 H 1 1.561 0.004 . 2 . . . A 6 LYS HD2 . 25911 1 27 . 1 1 6 6 LYS HD3 H 1 1.561 0.004 . 2 . . . A 6 LYS HD3 . 25911 1 28 . 1 1 7 7 ARG H H 1 8.257 0.004 . 1 . . . A 7 ARG H . 25911 1 29 . 1 1 7 7 ARG HA H 1 4.354 0.005 . 1 . . . A 7 ARG HA . 25911 1 30 . 1 1 7 7 ARG HB2 H 1 1.752 0.003 . 2 . . . A 7 ARG HB2 . 25911 1 31 . 1 1 7 7 ARG HB3 H 1 1.752 0.003 . 2 . . . A 7 ARG HB3 . 25911 1 32 . 1 1 7 7 ARG HG2 H 1 1.484 0.001 . 2 . . . A 7 ARG HG2 . 25911 1 33 . 1 1 7 7 ARG HG3 H 1 1.484 0.001 . 2 . . . A 7 ARG HG3 . 25911 1 34 . 1 1 8 8 LYS H H 1 8.207 0.004 . 1 . . . A 8 LYS H . 25911 1 35 . 1 1 8 8 LYS HA H 1 4.256 0.003 . 1 . . . A 8 LYS HA . 25911 1 36 . 1 1 8 8 LYS HB2 H 1 1.912 0.002 . 2 . . . A 8 LYS HB2 . 25911 1 37 . 1 1 8 8 LYS HB3 H 1 1.912 0.002 . 2 . . . A 8 LYS HB3 . 25911 1 38 . 1 1 8 8 LYS HG2 H 1 1.187 0.005 . 2 . . . A 8 LYS HG2 . 25911 1 39 . 1 1 8 8 LYS HG3 H 1 1.187 0.005 . 2 . . . A 8 LYS HG3 . 25911 1 40 . 1 1 8 8 LYS HD2 H 1 1.426 0.002 . 2 . . . A 8 LYS HD2 . 25911 1 41 . 1 1 8 8 LYS HD3 H 1 1.426 0.002 . 2 . . . A 8 LYS HD3 . 25911 1 42 . 1 1 9 9 CYS H H 1 8.366 0.003 . 1 . . . A 9 CYS H . 25911 1 43 . 1 1 9 9 CYS HA H 1 4.787 0.004 . 1 . . . A 9 CYS HA . 25911 1 44 . 1 1 9 9 CYS HB2 H 1 2.897 0.003 . 1 . . . A 9 CYS HB2 . 25911 1 45 . 1 1 9 9 CYS HB3 H 1 2.897 0.003 . 1 . . . A 9 CYS HB3 . 25911 1 46 . 1 1 10 10 PRO HB3 H 1 2.244 0.001 . 1 . . . A 10 PRO HB3 . 25911 1 47 . 1 1 10 10 PRO HD2 H 1 3.898 0.002 . 2 . . . A 10 PRO HD2 . 25911 1 48 . 1 1 10 10 PRO HD3 H 1 3.898 0.002 . 2 . . . A 10 PRO HD3 . 25911 1 49 . 1 1 11 11 LEU H H 1 8.206 0.002 . 1 . . . A 11 LEU H . 25911 1 50 . 1 1 11 11 LEU HA H 1 4.260 0.003 . 1 . . . A 11 LEU HA . 25911 1 51 . 1 1 11 11 LEU HB2 H 1 1.759 0.002 . 2 . . . A 11 LEU HB2 . 25911 1 52 . 1 1 11 11 LEU HB3 H 1 1.759 0.002 . 2 . . . A 11 LEU HB3 . 25911 1 53 . 1 1 11 11 LEU HG H 1 1.535 0.003 . 1 . . . A 11 LEU HG . 25911 1 54 . 1 1 11 11 LEU HD11 H 1 0.882 0.001 . 2 . . . A 11 LEU HD11 . 25911 1 55 . 1 1 11 11 LEU HD12 H 1 0.882 0.001 . 2 . . . A 11 LEU HD12 . 25911 1 56 . 1 1 11 11 LEU HD13 H 1 0.882 0.001 . 2 . . . A 11 LEU HD13 . 25911 1 57 . 1 1 11 11 LEU HD21 H 1 0.882 0.001 . 2 . . . A 11 LEU HD21 . 25911 1 58 . 1 1 11 11 LEU HD22 H 1 0.882 0.001 . 2 . . . A 11 LEU HD22 . 25911 1 59 . 1 1 11 11 LEU HD23 H 1 0.882 0.001 . 2 . . . A 11 LEU HD23 . 25911 1 60 . 1 1 12 12 PHE H H 1 8.184 0.002 . 1 . . . A 12 PHE H . 25911 1 61 . 1 1 12 12 PHE HA H 1 4.622 0.002 . 1 . . . A 12 PHE HA . 25911 1 62 . 1 1 12 12 PHE HB2 H 1 3.199 0.002 . 1 . . . A 12 PHE HB2 . 25911 1 63 . 1 1 12 12 PHE HB3 H 1 3.072 0.002 . 1 . . . A 12 PHE HB3 . 25911 1 64 . 1 1 12 12 PHE HD1 H 1 7.273 0.002 . 3 . . . A 12 PHE HD1 . 25911 1 65 . 1 1 12 12 PHE HD2 H 1 7.273 0.002 . 3 . . . A 12 PHE HD2 . 25911 1 66 . 1 1 13 13 GLY H H 1 8.330 0.004 . 1 . . . A 13 GLY H . 25911 1 67 . 1 1 13 13 GLY HA2 H 1 3.917 0.002 . 2 . . . A 13 GLY HA2 . 25911 1 68 . 1 1 13 13 GLY HA3 H 1 3.917 0.002 . 2 . . . A 13 GLY HA3 . 25911 1 69 . 1 1 14 14 LYS H H 1 8.542 0.003 . 1 . . . A 14 LYS H . 25911 1 70 . 1 1 14 14 LYS HA H 1 4.292 0.002 . 1 . . . A 14 LYS HA . 25911 1 71 . 1 1 14 14 LYS HB2 H 1 1.772 0.001 . 2 . . . A 14 LYS HB2 . 25911 1 72 . 1 1 14 14 LYS HB3 H 1 1.772 0.001 . 2 . . . A 14 LYS HB3 . 25911 1 73 . 1 1 14 14 LYS HG2 H 1 1.401 0.002 . 2 . . . A 14 LYS HG2 . 25911 1 74 . 1 1 14 14 LYS HG3 H 1 1.401 0.002 . 2 . . . A 14 LYS HG3 . 25911 1 75 . 1 1 14 14 LYS HD2 H 1 1.618 0.002 . 2 . . . A 14 LYS HD2 . 25911 1 76 . 1 1 14 14 LYS HD3 H 1 1.618 0.002 . 2 . . . A 14 LYS HD3 . 25911 1 77 . 1 1 15 15 GLY H H 1 8.515 0.003 . 1 . . . A 15 GLY H . 25911 1 78 . 1 1 15 15 GLY HA2 H 1 3.960 0.002 . 2 . . . A 15 GLY HA2 . 25911 1 79 . 1 1 15 15 GLY HA3 H 1 3.960 0.002 . 2 . . . A 15 GLY HA3 . 25911 1 80 . 1 1 16 16 GLY H H 1 8.327 0.003 . 1 . . . A 16 GLY H . 25911 1 81 . 1 1 16 16 GLY HA2 H 1 3.934 0.002 . 2 . . . A 16 GLY HA2 . 25911 1 82 . 1 1 16 16 GLY HA3 H 1 3.934 0.002 . 2 . . . A 16 GLY HA3 . 25911 1 stop_ save_