################################### # 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 30365 _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 $chem_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' . . . 30365 1 2 '2D 1H-1H NOESY' . . . 30365 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.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 GLN H H 1 9.157 0.00 . . . . . . A 1 GLN H1 . 30365 1 2 . 1 1 1 1 GLN HA H 1 4.317 0.00 . . . . . . A 1 GLN HA . 30365 1 3 . 1 1 1 1 GLN HB2 H 1 1.815 0.00 . . . . . . A 1 GLN HB2 . 30365 1 4 . 1 1 1 1 GLN HB3 H 1 1.815 0.00 . . . . . . A 1 GLN HB3 . 30365 1 5 . 1 1 1 1 GLN HG2 H 1 2.305 0.00 . . . . . . A 1 GLN HG2 . 30365 1 6 . 1 1 1 1 GLN HG3 H 1 2.305 0.00 . . . . . . A 1 GLN HG3 . 30365 1 7 . 1 1 2 2 ASP H H 1 8.171 0.02 . . . . . . A 2 ASP H . 30365 1 8 . 1 1 2 2 ASP HA H 1 5.227 0.00 . . . . . . A 2 ASP HA . 30365 1 9 . 1 1 2 2 ASP HB2 H 1 2.824 0.00 . . . . . . A 2 ASP HB2 . 30365 1 10 . 1 1 2 2 ASP HB3 H 1 2.979 0.00 . . . . . . A 2 ASP HB3 . 30365 1 11 . 1 1 3 3 PRO HA H 1 4.530 0.00 . . . . . . A 3 PRO HA . 30365 1 12 . 1 1 3 3 PRO HB2 H 1 2.096 0.01 . . . . . . A 3 PRO HB2 . 30365 1 13 . 1 1 3 3 PRO HB3 H 1 1.934 0.00 . . . . . . A 3 PRO HB3 . 30365 1 14 . 1 1 3 3 PRO HG2 H 1 2.280 0.00 . . . . . . A 3 PRO HG2 . 30365 1 15 . 1 1 3 3 PRO HG3 H 1 1.802 0.00 . . . . . . A 3 PRO HG3 . 30365 1 16 . 1 1 3 3 PRO HD2 H 1 3.747 0.00 . . . . . . A 3 PRO HD2 . 30365 1 17 . 1 1 3 3 PRO HD3 H 1 4.119 0.00 . . . . . . A 3 PRO HD3 . 30365 1 18 . 1 1 4 4 DPR HA H 1 4.651 0.00 . . . . . . A 4 DPR HA . 30365 1 19 . 1 1 4 4 DPR HB3 H 1 2.009 0.01 . . . . . . A 4 DPR HB3 . 30365 1 20 . 1 1 4 4 DPR HD2 H 1 3.826 0.00 . . . . . . A 4 DPR HD2 . 30365 1 21 . 1 1 4 4 DPR HD3 H 1 3.559 0.00 . . . . . . A 4 DPR HD3 . 30365 1 22 . 1 1 4 4 DPR HG2 H 1 2.209 0.00 . . . . . . A 4 DPR HG2 . 30365 1 23 . 1 1 4 4 DPR HG3 H 1 1.736 0.00 . . . . . . A 4 DPR HG3 . 30365 1 24 . 1 1 5 5 LYS H H 1 8.042 0.00 . . . . . . A 5 LYS H . 30365 1 25 . 1 1 5 5 LYS HA H 1 4.432 0.00 . . . . . . A 5 LYS HA . 30365 1 26 . 1 1 5 5 LYS HB2 H 1 1.662 0.00 . . . . . . A 5 LYS HB2 . 30365 1 27 . 1 1 5 5 LYS HB3 H 1 1.662 0.00 . . . . . . A 5 LYS HB3 . 30365 1 28 . 1 1 5 5 LYS HG2 H 1 1.822 0.00 . . . . . . A 5 LYS HG2 . 30365 1 29 . 1 1 5 5 LYS HG3 H 1 1.822 0.00 . . . . . . A 5 LYS HG3 . 30365 1 30 . 1 1 5 5 LYS HD2 H 1 1.306 0.00 . . . . . . A 5 LYS HD2 . 30365 1 31 . 1 1 5 5 LYS HD3 H 1 1.389 0.00 . . . . . . A 5 LYS HD3 . 30365 1 32 . 1 1 5 5 LYS HE2 H 1 2.930 0.00 . . . . . . A 5 LYS HE2 . 30365 1 33 . 1 1 5 5 LYS HE3 H 1 2.930 0.00 . . . . . . A 5 LYS HE3 . 30365 1 34 . 1 1 5 5 LYS HZ1 H 1 7.548 0.01 . . . . . . A 5 LYS HZ1 . 30365 1 35 . 1 1 5 5 LYS HZ2 H 1 7.548 0.01 . . . . . . A 5 LYS HZ2 . 30365 1 36 . 1 1 5 5 LYS HZ3 H 1 7.548 0.01 . . . . . . A 5 LYS HZ3 . 30365 1 37 . 1 1 6 6 DTH H H 1 8.242 0.02 . . . . . . A 6 DTH H . 30365 1 38 . 1 1 6 6 DTH HA H 1 4.632 0.00 . . . . . . A 6 DTH HA . 30365 1 39 . 1 1 6 6 DTH HB H 1 4.162 0.00 . . . . . . A 6 DTH HB . 30365 1 40 . 1 1 6 6 DTH HG21 H 1 1.018 0.00 . . . . . . A 6 DTH HG21 . 30365 1 41 . 1 1 7 7 DAS H H 1 8.566 0.00 . . . . . . A 7 DAS H . 30365 1 42 . 1 1 7 7 DAS HA H 1 4.481 0.00 . . . . . . A 7 DAS HA . 30365 1 43 . 1 1 7 7 DAS HB3 H 1 2.830 0.00 . . . . . . A 7 DAS HB3 . 30365 1 stop_ save_