################################### # 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 20061 _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' . . . 20061 1 2 '2D 1H-1H trNOESY' . . . 20061 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 GLY HA2 H 1 3.79 0.020 . 2 . . . . 1 GLY HA2 . 20061 1 2 . 1 1 2 2 TRP H H 1 8.58 0.020 . 1 . . . . 2 TRP H . 20061 1 3 . 1 1 2 2 TRP HA H 1 4.69 0.020 . 1 . . . . 2 TRP HA . 20061 1 4 . 1 1 2 2 TRP HB2 H 1 3.24 0.020 . 2 . . . . 2 TRP HB2 . 20061 1 5 . 1 1 2 2 TRP HD1 H 1 7.26 0.020 . 1 . . . . 2 TRP HD1 . 20061 1 6 . 1 1 2 2 TRP HE1 H 1 10.17 0.020 . 1 . . . . 2 TRP HE1 . 20061 1 7 . 1 1 2 2 TRP HE3 H 1 7.57 0.020 . 1 . . . . 2 TRP HE3 . 20061 1 8 . 1 1 2 2 TRP HH2 H 1 7.22 0.020 . 1 . . . . 2 TRP HH2 . 20061 1 9 . 1 1 2 2 TRP HZ2 H 1 7.48 0.020 . 1 . . . . 2 TRP HZ2 . 20061 1 10 . 1 1 2 2 TRP HZ3 H 1 7.13 0.020 . 1 . . . . 2 TRP HZ3 . 20061 1 11 . 1 1 3 3 LYS H H 1 8.22 0.020 . 1 . . . . 3 LYS H . 20061 1 12 . 1 1 3 3 LYS HA H 1 4.18 0.020 . 1 . . . . 3 LYS HA . 20061 1 13 . 1 1 3 3 LYS HB2 H 1 1.68 0.020 . 2 . . . . 3 LYS HB2 . 20061 1 14 . 1 1 3 3 LYS HB3 H 1 1.58 0.020 . 2 . . . . 3 LYS HB3 . 20061 1 15 . 1 1 3 3 LYS HD3 H 1 1.42 0.020 . 2 . . . . 3 LYS HD3 . 20061 1 16 . 1 1 3 3 LYS HE3 H 1 2.94 0.020 . 2 . . . . 3 LYS HE3 . 20061 1 17 . 1 1 3 3 LYS HG2 H 1 1.28 0.020 . 2 . . . . 3 LYS HG2 . 20061 1 18 . 1 1 4 4 ARG H H 1 8.22 0.020 . 1 . . . . 4 ARG H . 20061 1 19 . 1 1 4 4 ARG HA H 1 4.10 0.020 . 1 . . . . 4 ARG HA . 20061 1 20 . 1 1 4 4 ARG HB2 H 1 1.68 0.020 . 2 . . . . 4 ARG HB2 . 20061 1 21 . 1 1 4 4 ARG HB3 H 1 1.68 0.020 . 2 . . . . 4 ARG HB3 . 20061 1 22 . 1 1 4 4 ARG HD2 H 1 3.15 0.020 . 2 . . . . 4 ARG HD2 . 20061 1 23 . 1 1 4 4 ARG HE H 1 7.19 0.020 . 1 . . . . 4 ARG HE . 20061 1 24 . 1 1 4 4 ARG HG2 H 1 1.59 0.020 . 2 . . . . 4 ARG HG2 . 20061 1 25 . 1 1 5 5 LYS H H 1 8.47 0.020 . 1 . . . . 5 LYS H . 20061 1 26 . 1 1 5 5 LYS HA H 1 4.22 0.020 . 1 . . . . 5 LYS HA . 20061 1 27 . 1 1 5 5 LYS HB2 H 1 1.70 0.020 . 2 . . . . 5 LYS HB2 . 20061 1 28 . 1 1 5 5 LYS HD3 H 1 1.66 0.020 . 2 . . . . 5 LYS HD3 . 20061 1 29 . 1 1 5 5 LYS HE3 H 1 2.95 0.020 . 2 . . . . 5 LYS HE3 . 20061 1 30 . 1 1 5 5 LYS HG2 H 1 1.34 0.020 . 2 . . . . 5 LYS HG2 . 20061 1 31 . 1 1 6 6 ARG H H 1 8.44 0.020 . 1 . . . . 6 ARG H . 20061 1 32 . 1 1 6 6 ARG HA H 1 4.22 0.020 . 1 . . . . 6 ARG HA . 20061 1 33 . 1 1 6 6 ARG HB2 H 1 1.67 0.020 . 2 . . . . 6 ARG HB2 . 20061 1 34 . 1 1 6 6 ARG HB3 H 1 1.51 0.020 . 2 . . . . 6 ARG HB3 . 20061 1 35 . 1 1 6 6 ARG HD2 H 1 3.12 0.020 . 2 . . . . 6 ARG HD2 . 20061 1 36 . 1 1 6 6 ARG HE H 1 7.16 0.020 . 1 . . . . 6 ARG HE . 20061 1 37 . 1 1 6 6 ARG HG2 H 1 1.42 0.020 . 2 . . . . 6 ARG HG2 . 20061 1 38 . 1 1 7 7 PHE H H 1 8.51 0.020 . 1 . . . . 7 PHE H . 20061 1 39 . 1 1 7 7 PHE HA H 1 4.62 0.020 . 1 . . . . 7 PHE HA . 20061 1 40 . 1 1 7 7 PHE HB2 H 1 3.12 0.020 . 2 . . . . 7 PHE HB2 . 20061 1 41 . 1 1 7 7 PHE HB3 H 1 3.05 0.020 . 2 . . . . 7 PHE HB3 . 20061 1 42 . 1 1 7 7 PHE HD1 H 1 7.26 0.020 . 1 . . . . 7 PHE HD1 . 20061 1 43 . 1 1 7 7 PHE HE1 H 1 7.36 0.020 . 1 . . . . 7 PHE HE1 . 20061 1 44 . 1 1 7 7 PHE HZ H 1 7.22 0.020 . 1 . . . . 7 PHE HZ . 20061 1 45 . 1 1 8 8 GLY H H 1 8.46 0.020 . 1 . . . . 8 GLY H . 20061 1 46 . 1 1 8 8 GLY HA2 H 1 3.86 0.020 . 2 . . . . 8 GLY HA2 . 20061 1 47 . 1 1 8 8 GLY HA3 H 1 3.79 0.020 . 2 . . . . 8 GLY HA3 . 20061 1 stop_ save_