################################### # 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 19471 _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 NOESY' 1 $sample_1 . 19471 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 TRP HA H 1 4.558 0.002 . 1 . . . A 1 TRP HA . 19471 1 2 . 1 1 1 1 TRP HB2 H 1 3.276 0.008 . 2 . . . A 1 TRP HB2 . 19471 1 3 . 1 1 1 1 TRP HB3 H 1 3.276 0.008 . 2 . . . A 1 TRP HB3 . 19471 1 4 . 1 1 1 1 TRP H H 1 8.143 -0.035 . 1 . . . A 1 TRP H1 . 19471 1 5 . 1 1 2 2 LYS H H 1 8.017 0.007 . 1 . . . A 2 LYS H . 19471 1 6 . 1 1 2 2 LYS HA H 1 4.100 0.011 . 1 . . . A 2 LYS HA . 19471 1 7 . 1 1 2 2 LYS HB2 H 1 1.525 -0.005 . 2 . . . A 2 LYS HB2 . 19471 1 8 . 1 1 2 2 LYS HB3 H 1 1.525 -0.005 . 2 . . . A 2 LYS HB3 . 19471 1 9 . 1 1 2 2 LYS HD2 H 1 1.164 -0.002 . 2 . . . A 2 LYS HD2 . 19471 1 10 . 1 1 2 2 LYS HD3 H 1 1.164 -0.002 . 2 . . . A 2 LYS HD3 . 19471 1 11 . 1 1 3 3 LEU H H 1 7.929 0.007 . 1 . . . A 3 LEU H . 19471 1 12 . 1 1 3 3 LEU HA H 1 4.230 0.003 . 1 . . . A 3 LEU HA . 19471 1 13 . 1 1 3 3 LEU HB2 H 1 1.595 0.004 . 2 . . . A 3 LEU HB2 . 19471 1 14 . 1 1 3 3 LEU HB3 H 1 1.595 0.004 . 2 . . . A 3 LEU HB3 . 19471 1 15 . 1 1 3 3 LEU HD11 H 1 0.897 -0.919 . 1 . . . A 3 LEU HD11 . 19471 1 16 . 1 1 3 3 LEU HD12 H 1 0.897 -0.919 . 1 . . . A 3 LEU HD12 . 19471 1 17 . 1 1 3 3 LEU HD13 H 1 0.897 -0.919 . 1 . . . A 3 LEU HD13 . 19471 1 18 . 1 1 3 3 LEU HD21 H 1 0.897 -0.919 . 1 . . . A 3 LEU HD21 . 19471 1 19 . 1 1 3 3 LEU HD22 H 1 0.897 -0.919 . 1 . . . A 3 LEU HD22 . 19471 1 20 . 1 1 3 3 LEU HD23 H 1 0.897 -0.919 . 1 . . . A 3 LEU HD23 . 19471 1 21 . 1 1 4 4 LEU H H 1 8.143 0.010 . 1 . . . A 4 LEU H . 19471 1 22 . 1 1 4 4 LEU HA H 1 4.376 0.003 . 1 . . . A 4 LEU HA . 19471 1 23 . 1 1 4 4 LEU HB2 H 1 1.613 0.002 . 2 . . . A 4 LEU HB2 . 19471 1 24 . 1 1 4 4 LEU HB3 H 1 1.613 0.002 . 2 . . . A 4 LEU HB3 . 19471 1 25 . 1 1 4 4 LEU HD11 H 1 0.932 -0.006 . 1 . . . A 4 LEU HD11 . 19471 1 26 . 1 1 4 4 LEU HD12 H 1 0.932 -0.006 . 1 . . . A 4 LEU HD12 . 19471 1 27 . 1 1 4 4 LEU HD13 H 1 0.932 -0.006 . 1 . . . A 4 LEU HD13 . 19471 1 28 . 1 1 4 4 LEU HD21 H 1 0.932 -0.006 . 1 . . . A 4 LEU HD21 . 19471 1 29 . 1 1 4 4 LEU HD22 H 1 0.932 -0.006 . 1 . . . A 4 LEU HD22 . 19471 1 30 . 1 1 4 4 LEU HD23 H 1 0.932 -0.006 . 1 . . . A 4 LEU HD23 . 19471 1 31 . 1 1 5 5 SER H H 1 8.205 0.004 . 1 . . . A 5 SER H . 19471 1 32 . 1 1 5 5 SER HA H 1 4.425 0.001 . 1 . . . A 5 SER HA . 19471 1 33 . 1 1 5 5 SER HB2 H 1 3.878 0.002 . 2 . . . A 5 SER HB2 . 19471 1 34 . 1 1 5 5 SER HB3 H 1 3.878 0.002 . 2 . . . A 5 SER HB3 . 19471 1 35 . 1 1 6 6 LYS H H 1 8.284 0.005 . 1 . . . A 6 LYS H . 19471 1 36 . 1 1 6 6 LYS HA H 1 4.276 0.001 . 1 . . . A 6 LYS HA . 19471 1 37 . 1 1 6 6 LYS HB2 H 1 1.824 -0.004 . 2 . . . A 6 LYS HB2 . 19471 1 38 . 1 1 6 6 LYS HB3 H 1 1.824 -0.004 . 2 . . . A 6 LYS HB3 . 19471 1 39 . 1 1 6 6 LYS HG2 H 1 1.410 0.002 . 2 . . . A 6 LYS HG2 . 19471 1 40 . 1 1 6 6 LYS HG3 H 1 1.410 0.002 . 2 . . . A 6 LYS HG3 . 19471 1 41 . 1 1 6 6 LYS HD2 H 1 1.686 -0.003 . 2 . . . A 6 LYS HD2 . 19471 1 42 . 1 1 6 6 LYS HD3 H 1 1.686 -0.003 . 2 . . . A 6 LYS HD3 . 19471 1 43 . 1 1 7 7 ALA H H 1 8.275 0.003 . 1 . . . A 7 ALA H . 19471 1 44 . 1 1 7 7 ALA HA H 1 4.274 0.003 . 1 . . . A 7 ALA HA . 19471 1 45 . 1 1 7 7 ALA HB1 H 1 1.413 0.001 . 1 . . . A 7 ALA HB1 . 19471 1 46 . 1 1 7 7 ALA HB2 H 1 1.413 0.001 . 1 . . . A 7 ALA HB2 . 19471 1 47 . 1 1 7 7 ALA HB3 H 1 1.413 0.001 . 1 . . . A 7 ALA HB3 . 19471 1 48 . 1 1 8 8 GLN H H 1 8.350 0.002 . 1 . . . A 8 GLN H . 19471 1 49 . 1 1 8 8 GLN HA H 1 4.276 0.004 . 1 . . . A 8 GLN HA . 19471 1 50 . 1 1 8 8 GLN HB2 H 1 2.126 0.003 . 2 . . . A 8 GLN HB2 . 19471 1 51 . 1 1 8 8 GLN HB3 H 1 2.126 0.003 . 2 . . . A 8 GLN HB3 . 19471 1 52 . 1 1 9 9 GLU H H 1 8.362 0.004 . 1 . . . A 9 GLU H . 19471 1 53 . 1 1 9 9 GLU HA H 1 4.315 0.005 . 1 . . . A 9 GLU HA . 19471 1 54 . 1 1 9 9 GLU HB2 H 1 1.997 0.002 . 2 . . . A 9 GLU HB2 . 19471 1 55 . 1 1 9 9 GLU HB3 H 1 1.997 0.002 . 2 . . . A 9 GLU HB3 . 19471 1 56 . 1 1 9 9 GLU HG2 H 1 2.308 0.004 . 2 . . . A 9 GLU HG2 . 19471 1 57 . 1 1 9 9 GLU HG3 H 1 2.308 0.004 . 2 . . . A 9 GLU HG3 . 19471 1 58 . 1 1 10 10 LYS H H 1 8.364 0.005 . 1 . . . A 10 LYS H . 19471 1 59 . 1 1 10 10 LYS HA H 1 4.256 0.003 . 1 . . . A 10 LYS HA . 19471 1 60 . 1 1 10 10 LYS HB2 H 1 1.889 0.003 . 2 . . . A 10 LYS HB2 . 19471 1 61 . 1 1 10 10 LYS HB3 H 1 1.889 0.003 . 2 . . . A 10 LYS HB3 . 19471 1 62 . 1 1 10 10 LYS HG2 H 1 1.414 -0.002 . 2 . . . A 10 LYS HG2 . 19471 1 63 . 1 1 10 10 LYS HG3 H 1 1.414 -0.002 . 2 . . . A 10 LYS HG3 . 19471 1 64 . 1 1 10 10 LYS HD2 H 1 1.689 0.001 . 2 . . . A 10 LYS HD2 . 19471 1 65 . 1 1 10 10 LYS HD3 H 1 1.689 0.001 . 2 . . . A 10 LYS HD3 . 19471 1 66 . 1 1 11 11 PHE H H 1 8.363 0.001 . 1 . . . A 11 PHE H . 19471 1 67 . 1 1 11 11 PHE HA H 1 4.633 -0.003 . 1 . . . A 11 PHE HA . 19471 1 68 . 1 1 11 11 PHE HB2 H 1 3.182 0.002 . 2 . . . A 11 PHE HB2 . 19471 1 69 . 1 1 11 11 PHE HB3 H 1 3.085 0.003 . 2 . . . A 11 PHE HB3 . 19471 1 70 . 1 1 12 12 GLY HA2 H 1 3.880 0.002 . 2 . . . A 12 GLY HA2 . 19471 1 71 . 1 1 12 12 GLY HA3 H 1 3.880 0.002 . 2 . . . A 12 GLY HA3 . 19471 1 stop_ save_