################################### # 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 30787 _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 0.003 _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 TOCSY' . . . 30787 1 2 '2D 1H-1H NOESY' . . . 30787 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 H H 1 8.061 0.002 . 1 . . . . A 1 LEU H . 30787 1 2 . 1 . 1 1 1 LEU HA H 1 4.492 0.000 . 1 . . . . A 1 LEU HA . 30787 1 3 . 1 . 1 1 1 LEU HB2 H 1 1.841 0.000 . 2 . . . . A 1 LEU HB2 . 30787 1 4 . 1 . 1 1 1 LEU HB3 H 1 1.841 0.000 . 2 . . . . A 1 LEU HB3 . 30787 1 5 . 1 . 1 1 1 LEU HG H 1 1.950 0.000 . 1 . . . . A 1 LEU HG . 30787 1 6 . 1 . 1 2 2 LEU H H 1 8.791 0.002 . 1 . . . . A 2 LEU H . 30787 1 7 . 1 . 1 2 2 LEU HA H 1 4.865 0.000 . 1 . . . . A 2 LEU HA . 30787 1 8 . 1 . 1 2 2 LEU HB2 H 1 1.588 0.000 . 2 . . . . A 2 LEU HB2 . 30787 1 9 . 1 . 1 2 2 LEU HB3 H 1 1.588 0.000 . 2 . . . . A 2 LEU HB3 . 30787 1 10 . 1 . 1 2 2 LEU HG H 1 1.708 0.000 . 1 . . . . A 2 LEU HG . 30787 1 11 . 1 . 1 3 3 GLY H H 1 8.585 0.000 . 1 . . . . A 3 GLY H . 30787 1 12 . 1 . 1 3 3 GLY HA2 H 1 4.265 0.000 . 1 . . . . A 3 GLY HA2 . 30787 1 13 . 1 . 1 3 3 GLY HA3 H 1 4.265 0.000 . 1 . . . . A 3 GLY HA3 . 30787 1 14 . 1 . 1 4 4 ARG H H 1 8.466 0.000 . 1 . . . . A 4 ARG H . 30787 1 15 . 1 . 1 4 4 ARG HA H 1 4.564 0.000 . 1 . . . . A 4 ARG HA . 30787 1 16 . 1 . 1 4 4 ARG HB2 H 1 2.020 0.000 . 2 . . . . A 4 ARG HB2 . 30787 1 17 . 1 . 1 4 4 ARG HB3 H 1 2.166 0.000 . 2 . . . . A 4 ARG HB3 . 30787 1 18 . 1 . 1 5 5 SER H H 1 8.158 0.000 . 1 . . . . A 5 SER H . 30787 1 19 . 1 . 1 5 5 SER HA H 1 4.757 0.000 . 1 . . . . A 5 SER HA . 30787 1 20 . 1 . 1 5 5 SER HB2 H 1 4.038 0.000 . 2 . . . . A 5 SER HB2 . 30787 1 21 . 1 . 1 5 5 SER HB3 H 1 4.038 0.000 . 2 . . . . A 5 SER HB3 . 30787 1 22 . 1 . 1 6 6 GLY H H 1 7.757 0.000 . 1 . . . . A 6 GLY H . 30787 1 23 . 1 . 1 6 6 GLY HA2 H 1 3.925 0.000 . 2 . . . . A 6 GLY HA2 . 30787 1 24 . 1 . 1 6 6 GLY HA3 H 1 4.080 0.000 . 2 . . . . A 6 GLY HA3 . 30787 1 25 . 1 . 1 7 7 ASN H H 1 8.343 0.003 . 1 . . . . A 7 ASN H . 30787 1 26 . 1 . 1 7 7 ASN HA H 1 5.245 0.000 . 1 . . . . A 7 ASN HA . 30787 1 27 . 1 . 1 8 8 ASP H H 1 9.788 0.000 . 1 . . . . A 8 ASP H . 30787 1 28 . 1 . 1 8 8 ASP HA H 1 4.880 0.000 . 1 . . . . A 8 ASP HA . 30787 1 29 . 1 . 1 9 9 ARG H H 1 8.771 0.000 . 1 . . . . A 9 ARG H . 30787 1 30 . 1 . 1 9 9 ARG HA H 1 4.248 0.000 . 1 . . . . A 9 ARG HA . 30787 1 31 . 1 . 1 9 9 ARG HB2 H 1 1.894 0.000 . 2 . . . . A 9 ARG HB2 . 30787 1 32 . 1 . 1 9 9 ARG HB3 H 1 2.061 0.000 . 2 . . . . A 9 ARG HB3 . 30787 1 33 . 1 . 1 9 9 ARG HD2 H 1 3.374 0.000 . 1 . . . . A 9 ARG HD2 . 30787 1 34 . 1 . 1 9 9 ARG HD3 H 1 3.453 0.000 . 2 . . . . A 9 ARG HD3 . 30787 1 35 . 1 . 1 10 10 LEU H H 1 7.756 0.001 . 1 . . . . A 10 LEU H . 30787 1 36 . 1 . 1 10 10 LEU HA H 1 4.716 0.000 . 1 . . . . A 10 LEU HA . 30787 1 37 . 1 . 1 10 10 LEU HB2 H 1 1.658 0.000 . 2 . . . . A 10 LEU HB2 . 30787 1 38 . 1 . 1 10 10 LEU HB3 H 1 2.009 0.000 . 2 . . . . A 10 LEU HB3 . 30787 1 39 . 1 . 1 10 10 LEU HG H 1 1.860 0.000 . 1 . . . . A 10 LEU HG . 30787 1 40 . 1 . 1 11 11 ILE H H 1 8.588 0.002 . 1 . . . . A 11 ILE H . 30787 1 41 . 1 . 1 11 11 ILE HA H 1 3.790 0.000 . 1 . . . . A 11 ILE HA . 30787 1 42 . 1 . 1 11 11 ILE HG12 H 1 1.521 0.000 . 2 . . . . A 11 ILE HG12 . 30787 1 43 . 1 . 1 12 12 LEU H H 1 7.293 0.001 . 1 . . . . A 12 LEU H . 30787 1 44 . 1 . 1 12 12 LEU HA H 1 5.000 0.000 . 1 . . . . A 12 LEU HA . 30787 1 45 . 1 . 1 12 12 LEU HB2 H 1 1.113 0.000 . 2 . . . . A 12 LEU HB2 . 30787 1 46 . 1 . 1 12 12 LEU HB3 H 1 1.161 0.000 . 2 . . . . A 12 LEU HB3 . 30787 1 47 . 1 . 1 12 12 LEU HG H 1 1.523 0.000 . 1 . . . . A 12 LEU HG . 30787 1 48 . 1 . 1 13 13 SER H H 1 8.815 0.000 . 1 . . . . A 13 SER H . 30787 1 49 . 1 . 1 13 13 SER HA H 1 4.844 0.000 . 1 . . . . A 13 SER HA . 30787 1 50 . 1 . 1 13 13 SER HB2 H 1 4.118 0.000 . 2 . . . . A 13 SER HB2 . 30787 1 51 . 1 . 1 13 13 SER HB3 H 1 4.165 0.000 . 2 . . . . A 13 SER HB3 . 30787 1 52 . 1 . 1 14 14 LYS H H 1 8.997 0.001 . 1 . . . . A 14 LYS H . 30787 1 53 . 1 . 1 14 14 LYS HA H 1 4.561 0.000 . 1 . . . . A 14 LYS HA . 30787 1 54 . 1 . 1 14 14 LYS HB2 H 1 1.976 0.000 . 2 . . . . A 14 LYS HB2 . 30787 1 55 . 1 . 1 14 14 LYS HB3 H 1 2.063 0.000 . 2 . . . . A 14 LYS HB3 . 30787 1 56 . 1 . 1 14 14 LYS HD2 H 1 1.596 0.000 . 2 . . . . A 14 LYS HD2 . 30787 1 57 . 1 . 1 14 14 LYS HD3 H 1 1.668 0.000 . 2 . . . . A 14 LYS HD3 . 30787 1 58 . 1 . 1 15 15 ASN H H 1 8.249 0.000 . 1 . . . . A 15 ASN H . 30787 1 59 . 1 . 1 15 15 ASN HA H 1 4.732 0.000 . 1 . . . . A 15 ASN HA . 30787 1 stop_ save_