################################### # 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 20065 _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' . . . 20065 1 2 '2D 1H-1H ROESY' . . . 20065 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 H H 1 7.395 0.005 . 1 . . . . 1 TRP HN . 20065 1 2 . 1 1 1 1 TRP HA H 1 4.613 0.004 . 1 . . . . 1 TRP HA . 20065 1 3 . 1 1 1 1 TRP HB2 H 1 3.012 0.053 . 2 . . . . 1 TRP QB . 20065 1 4 . 1 1 1 1 TRP HB3 H 1 3.012 0.053 . 2 . . . . 1 TRP QB . 20065 1 5 . 1 1 1 1 TRP HD1 H 1 7.057 0 . 1 . . . . 1 TRP HD1 . 20065 1 6 . 1 1 1 1 TRP HE1 H 1 10.766 0 . 1 . . . . 1 TRP HE1 . 20065 1 7 . 1 1 1 1 TRP HE3 H 1 7.52 0.001 . 1 . . . . 1 TRP HE3 . 20065 1 8 . 1 1 1 1 TRP HZ2 H 1 7.31 0 . 1 . . . . 1 TRP HZ2 . 20065 1 9 . 1 1 2 2 LEU H H 1 7.617 0.001 . 1 . . . . 2 LEU HN . 20065 1 10 . 1 1 2 2 LEU HA H 1 4.064 0.002 . 1 . . . . 2 LEU HA . 20065 1 11 . 1 1 2 2 LEU HB2 H 1 1.453 0.01 . 2 . . . . 2 LEU QB . 20065 1 12 . 1 1 2 2 LEU HB3 H 1 1.453 0.01 . 2 . . . . 2 LEU QB . 20065 1 13 . 1 1 2 2 LEU HD11 H 1 0.819 0.052 . 2 . . . . 2 LEU QD . 20065 1 14 . 1 1 2 2 LEU HD12 H 1 0.819 0.052 . 2 . . . . 2 LEU QD . 20065 1 15 . 1 1 2 2 LEU HD13 H 1 0.819 0.052 . 2 . . . . 2 LEU QD . 20065 1 16 . 1 1 2 2 LEU HD21 H 1 0.819 0.052 . 2 . . . . 2 LEU QD . 20065 1 17 . 1 1 2 2 LEU HD22 H 1 0.819 0.052 . 2 . . . . 2 LEU QD . 20065 1 18 . 1 1 2 2 LEU HD23 H 1 0.819 0.052 . 2 . . . . 2 LEU QD . 20065 1 19 . 1 1 2 2 LEU HG H 1 1.469 0.037 . 1 . . . . 2 LEU HG . 20065 1 20 . 1 1 3 3 BAL HA H 1 3.931 0.002 . 1 . . . . 3 BAL HA . 20065 1 21 . 1 1 3 3 BAL H H 1 7.091 0.002 . 1 . . . . 3 BAL HN . 20065 1 22 . 1 1 3 3 BAL BT H 1 2.341 0.004 . 1 . . . . 3 BAL BT . 20065 1 23 . 1 1 3 3 BAL HB2 H 1 1.08 0.002 . 2 . . . . 3 BAL QB . 20065 1 24 . 1 1 3 3 BAL HB3 H 1 1.08 0.002 . 2 . . . . 3 BAL QB . 20065 1 25 . 1 1 4 4 AOD HA H 1 3.87 0.001 . 1 . . . . 4 AOD HA . 20065 1 26 . 1 1 4 4 AOD HN H 1 7.939 0.001 . 1 . . . . 4 AOD HN . 20065 1 27 . 1 1 4 4 AOD HB2 H 1 1.446 0.021 . 2 . . . . 4 AOD QB . 20065 1 28 . 1 1 4 4 AOD HB3 H 1 1.446 0.021 . 2 . . . . 4 AOD QB . 20065 1 29 . 1 1 4 4 AOD HG2 H 1 1.131 0.024 . 2 . . . . 4 AOD QC . 20065 1 30 . 1 1 4 4 AOD HG3 H 1 1.131 0.024 . 2 . . . . 4 AOD QC . 20065 1 31 . 1 1 4 4 AOD HE2 H 1 1.36 0 . 2 . . . . 4 AOD QE . 20065 1 32 . 1 1 4 4 AOD HE3 H 1 1.36 0 . 2 . . . . 4 AOD QE . 20065 1 33 . 1 1 4 4 AOD HF2 H 1 2.328 0 . 2 . . . . 4 AOD QF . 20065 1 34 . 1 1 4 4 AOD HF3 H 1 2.328 0 . 2 . . . . 4 AOD QF . 20065 1 35 . 1 1 4 4 AOD HY2 H 1 2.374 0 . 2 . . . . 4 AOD QH . 20065 1 36 . 1 1 4 4 AOD HY3 H 1 2.374 0 . 2 . . . . 4 AOD QH . 20065 1 37 . 1 1 4 4 AOD HZ1 H 1 0.913 0 . 2 . . . . 4 AOD QI . 20065 1 38 . 1 1 4 4 AOD HZ2 H 1 0.913 0 . 2 . . . . 4 AOD QI . 20065 1 39 . 1 1 4 4 AOD HZ3 H 1 0.913 0 . 2 . . . . 4 AOD QI . 20065 1 stop_ save_