################################### # 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 17442 _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 2 '2D 1H-1H NOESY' . . . 17442 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 LYS H H 1 8.089 0.000 . 1 . . . X 1 LYS H1 . 17442 1 2 . 1 1 1 1 LYS HA H 1 4.419 0.001 . 1 . . . X 1 LYS HA . 17442 1 3 . 1 1 2 2 LYS H H 1 8.021 0.001 . 1 . . . X 2 LYS H . 17442 1 4 . 1 1 2 2 LYS HA H 1 4.288 0.009 . 1 . . . X 2 LYS HA . 17442 1 5 . 1 1 3 3 LEU H H 1 8.090 0.002 . 1 . . . X 3 LEU H . 17442 1 6 . 1 1 3 3 LEU HA H 1 4.115 0.000 . 1 . . . X 3 LEU HA . 17442 1 7 . 1 1 4 4 LYS H H 1 8.020 0.000 . 1 . . . X 4 LYS H . 17442 1 8 . 1 1 4 4 LYS HA H 1 3.933 0.002 . 1 . . . X 4 LYS HA . 17442 1 9 . 1 1 5 5 LEU H H 1 7.435 0.001 . 1 . . . X 5 LEU H . 17442 1 10 . 1 1 5 5 LEU HA H 1 4.171 0.001 . 1 . . . X 5 LEU HA . 17442 1 11 . 1 1 6 6 ALA H H 1 7.934 0.002 . 1 . . . X 6 ALA H . 17442 1 12 . 1 1 6 6 ALA HA H 1 4.198 0.000 . 1 . . . X 6 ALA HA . 17442 1 13 . 1 1 7 7 LEU H H 1 8.128 0.007 . 1 . . . X 7 LEU H . 17442 1 14 . 1 1 7 7 LEU HA H 1 4.106 0.000 . 1 . . . X 7 LEU HA . 17442 1 15 . 1 1 8 8 ALA H H 1 7.931 0.001 . 1 . . . X 8 ALA H . 17442 1 16 . 1 1 8 8 ALA HA H 1 4.155 0.000 . 1 . . . X 8 ALA HA . 17442 1 17 . 1 1 9 9 LYS H H 1 7.788 0.004 . 1 . . . X 9 LYS H . 17442 1 18 . 1 1 9 9 LYS HA H 1 4.204 0.000 . 1 . . . X 9 LYS HA . 17442 1 19 . 1 1 10 10 LEU H H 1 7.655 0.001 . 1 . . . X 10 LEU H . 17442 1 20 . 1 1 10 10 LEU HA H 1 4.332 0.003 . 1 . . . X 10 LEU HA . 17442 1 21 . 1 1 11 11 ALA H H 1 7.520 0.005 . 1 . . . X 11 ALA H . 17442 1 22 . 1 1 11 11 ALA HA H 1 4.170 0.000 . 1 . . . X 11 ALA HA . 17442 1 23 . 1 1 12 12 PRO HA H 1 4.329 0.010 . 1 . . . X 12 PRO HA . 17442 1 24 . 1 1 12 12 PRO HD2 H 1 3.663 0.056 . 2 . . . X 12 PRO HD2 . 17442 1 25 . 1 1 12 12 PRO HD3 H 1 3.663 0.056 . 2 . . . X 12 PRO HD3 . 17442 1 26 . 1 1 13 13 LEU H H 1 7.729 0.002 . 1 . . . X 13 LEU H . 17442 1 27 . 1 1 13 13 LEU HA H 1 4.186 0.000 . 1 . . . X 13 LEU HA . 17442 1 28 . 1 1 14 14 TRP H H 1 7.810 0.004 . 1 . . . X 14 TRP H . 17442 1 29 . 1 1 14 14 TRP HA H 1 4.565 0.005 . 1 . . . X 14 TRP HA . 17442 1 30 . 1 1 15 15 LYS H H 1 8.125 0.001 . 1 . . . X 15 LYS H . 17442 1 31 . 1 1 15 15 LYS HA H 1 3.819 0.001 . 1 . . . X 15 LYS HA . 17442 1 32 . 1 1 16 16 ALA H H 1 7.513 0.002 . 1 . . . X 16 ALA H . 17442 1 33 . 1 1 16 16 ALA HA H 1 4.145 0.002 . 1 . . . X 16 ALA HA . 17442 1 34 . 1 1 17 17 LEU H H 1 8.189 0.002 . 1 . . . X 17 LEU H . 17442 1 35 . 1 1 17 17 LEU HA H 1 4.024 0.001 . 1 . . . X 17 LEU HA . 17442 1 36 . 1 1 18 18 ALA H H 1 8.430 0.000 . 1 . . . X 18 ALA H . 17442 1 37 . 1 1 18 18 ALA HA H 1 3.839 0.003 . 1 . . . X 18 ALA HA . 17442 1 38 . 1 1 19 19 LEU H H 1 7.623 0.002 . 1 . . . X 19 LEU H . 17442 1 39 . 1 1 19 19 LEU HA H 1 4.048 0.008 . 1 . . . X 19 LEU HA . 17442 1 40 . 1 1 20 20 LYS H H 1 7.709 0.008 . 1 . . . X 20 LYS H . 17442 1 41 . 1 1 20 20 LYS HA H 1 4.118 0.004 . 1 . . . X 20 LYS HA . 17442 1 42 . 1 1 21 21 LEU H H 1 8.044 0.002 . 1 . . . X 21 LEU H . 17442 1 43 . 1 1 21 21 LEU HA H 1 4.138 0.000 . 1 . . . X 21 LEU HA . 17442 1 44 . 1 1 22 22 LYS H H 1 7.958 0.003 . 1 . . . X 22 LYS H . 17442 1 45 . 1 1 22 22 LYS HA H 1 4.121 0.000 . 1 . . . X 22 LYS HA . 17442 1 46 . 1 1 23 23 LYS H H 1 7.826 0.002 . 1 . . . X 23 LYS H . 17442 1 47 . 1 1 23 23 LYS HA H 1 4.161 0.000 . 1 . . . X 23 LYS HA . 17442 1 48 . 1 1 24 24 ALA H H 1 7.825 0.000 . 1 . . . X 24 ALA H . 17442 1 49 . 1 1 24 24 ALA HA H 1 4.201 0.000 . 1 . . . X 24 ALA HA . 17442 1 stop_ save_