################################### # 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 30358 _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' . . . 30358 1 2 '2D 1H-1H NOESY' . . . 30358 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 DPR HA H 1 4.293 0.00 . . . . . . A 1 DPR HA . 30358 1 2 . 1 1 1 1 DPR HB2 H 1 1.826 0.00 . . . . . . A 1 DPR HB2 . 30358 1 3 . 1 1 1 1 DPR HB3 H 1 1.721 0.00 . . . . . . A 1 DPR HB3 . 30358 1 4 . 1 1 1 1 DPR HD2 H 1 3.633 0.00 . . . . . . A 1 DPR HD2 . 30358 1 5 . 1 1 1 1 DPR HD3 H 1 3.301 0.00 . . . . . . A 1 DPR HD3 . 30358 1 6 . 1 1 1 1 DPR HG2 H 1 1.992 0.00 . . . . . . A 1 DPR HG2 . 30358 1 7 . 1 1 1 1 DPR HG3 H 1 1.398 0.00 . . . . . . A 1 DPR HG3 . 30358 1 8 . 1 1 2 2 PRO HA H 1 3.828 0.00 . . . . . . A 2 PRO HA . 30358 1 9 . 1 1 2 2 PRO HD2 H 1 3.320 0.00 . . . . . . A 2 PRO HD2 . 30358 1 10 . 1 1 2 2 PRO HD3 H 1 3.134 0.00 . . . . . . A 2 PRO HD3 . 30358 1 11 . 1 1 3 3 TYR H H 1 7.460 0.00 . . . . . . A 3 TYR H . 30358 1 12 . 1 1 3 3 TYR HA H 1 3.846 0.00 . . . . . . A 3 TYR HA . 30358 1 13 . 1 1 3 3 TYR HB2 H 1 2.763 0.00 . . . . . . A 3 TYR HB2 . 30358 1 14 . 1 1 3 3 TYR HB3 H 1 2.763 0.00 . . . . . . A 3 TYR HB3 . 30358 1 15 . 1 1 3 3 TYR HD1 H 1 6.870 0.00 . . . . . . A 3 TYR HD1 . 30358 1 16 . 1 1 3 3 TYR HD2 H 1 6.870 0.00 . . . . . . A 3 TYR HD2 . 30358 1 17 . 1 1 3 3 TYR HE1 H 1 6.487 0.00 . . . . . . A 3 TYR HE1 . 30358 1 18 . 1 1 3 3 TYR HE2 H 1 6.487 0.00 . . . . . . A 3 TYR HE2 . 30358 1 19 . 1 1 4 4 DHI H H 1 8.836 0.00 . . . . . . A 4 DHI H . 30358 1 20 . 1 1 4 4 DHI HA H 1 4.212 0.00 . . . . . . A 4 DHI HA . 30358 1 21 . 1 1 4 4 DHI HB2 H 1 3.088 0.00 . . . . . . A 4 DHI HB2 . 30358 1 22 . 1 1 4 4 DHI HB3 H 1 2.763 0.00 . . . . . . A 4 DHI HB3 . 30358 1 23 . 1 1 4 4 DHI HD2 H 1 6.889 0.00 . . . . . . A 4 DHI HD2 . 30358 1 24 . 1 1 4 4 DHI HE1 H 1 8.259 0.00 . . . . . . A 4 DHI HE1 . 30358 1 25 . 1 1 5 5 PRO HA H 1 4.084 0.00 . . . . . . A 5 PRO HA . 30358 1 26 . 1 1 5 5 PRO HB2 H 1 1.765 0.00 . . . . . . A 5 PRO HB2 . 30358 1 27 . 1 1 5 5 PRO HB3 H 1 1.647 0.00 . . . . . . A 5 PRO HB3 . 30358 1 28 . 1 1 5 5 PRO HG2 H 1 2.071 0.00 . . . . . . A 5 PRO HG2 . 30358 1 29 . 1 1 5 5 PRO HG3 H 1 1.517 0.00 . . . . . . A 5 PRO HG3 . 30358 1 30 . 1 1 5 5 PRO HD2 H 1 3.459 0.00 . . . . . . A 5 PRO HD2 . 30358 1 31 . 1 1 5 5 PRO HD3 H 1 3.203 0.00 . . . . . . A 5 PRO HD3 . 30358 1 32 . 1 1 6 6 LYS H H 1 8.661 0.00 . . . . . . A 6 LYS H . 30358 1 33 . 1 1 6 6 LYS HA H 1 3.524 0.00 . . . . . . A 6 LYS HA . 30358 1 34 . 1 1 6 6 LYS HB2 H 1 1.374 0.00 . . . . . . A 6 LYS HB2 . 30358 1 35 . 1 1 6 6 LYS HB3 H 1 1.374 0.00 . . . . . . A 6 LYS HB3 . 30358 1 36 . 1 1 6 6 LYS HG2 H 1 1.512 0.00 . . . . . . A 6 LYS HG2 . 30358 1 37 . 1 1 6 6 LYS HG3 H 1 1.512 0.00 . . . . . . A 6 LYS HG3 . 30358 1 38 . 1 1 6 6 LYS HD2 H 1 1.200 0.00 . . . . . . A 6 LYS HD2 . 30358 1 39 . 1 1 6 6 LYS HD3 H 1 1.200 0.00 . . . . . . A 6 LYS HD3 . 30358 1 40 . 1 1 6 6 LYS HE2 H 1 2.675 0.00 . . . . . . A 6 LYS HE2 . 30358 1 41 . 1 1 6 6 LYS HE3 H 1 2.675 0.00 . . . . . . A 6 LYS HE3 . 30358 1 42 . 1 1 7 7 ASP H H 1 8.375 0.00 . . . . . . A 7 ASP H . 30358 1 43 . 1 1 7 7 ASP HA H 1 4.064 0.00 . . . . . . A 7 ASP HA . 30358 1 44 . 1 1 7 7 ASP HB2 H 1 2.604 0.01 . . . . . . A 7 ASP HB2 . 30358 1 45 . 1 1 7 7 ASP HB3 H 1 2.507 0.00 . . . . . . A 7 ASP HB3 . 30358 1 46 . 1 1 8 8 LEU H H 1 7.035 0.00 . . . . . . A 8 LEU H . 30358 1 47 . 1 1 8 8 LEU HA H 1 4.083 0.00 . . . . . . A 8 LEU HA . 30358 1 48 . 1 1 8 8 LEU HB2 H 1 1.486 0.00 . . . . . . A 8 LEU HB2 . 30358 1 49 . 1 1 8 8 LEU HB3 H 1 1.045 0.00 . . . . . . A 8 LEU HB3 . 30358 1 50 . 1 1 8 8 LEU HG H 1 1.188 0.00 . . . . . . A 8 LEU HG . 30358 1 51 . 1 1 8 8 LEU HD11 H 1 0.290 0.00 . . . . . . A 8 LEU HD11 . 30358 1 52 . 1 1 8 8 LEU HD12 H 1 0.290 0.00 . . . . . . A 8 LEU HD12 . 30358 1 53 . 1 1 8 8 LEU HD13 H 1 0.290 0.00 . . . . . . A 8 LEU HD13 . 30358 1 54 . 1 1 8 8 LEU HD21 H 1 0.290 0.00 . . . . . . A 8 LEU HD21 . 30358 1 55 . 1 1 8 8 LEU HD22 H 1 0.290 0.00 . . . . . . A 8 LEU HD22 . 30358 1 56 . 1 1 8 8 LEU HD23 H 1 0.290 0.00 . . . . . . A 8 LEU HD23 . 30358 1 57 . 1 1 9 9 DGN H H 1 6.910 0.00 . . . . . . A 9 DGN H . 30358 1 58 . 1 1 9 9 DGN HA H 1 4.247 0.00 . . . . . . A 9 DGN HA . 30358 1 59 . 1 1 9 9 DGN HB2 H 1 2.190 0.00 . . . . . . A 9 DGN HB2 . 30358 1 60 . 1 1 9 9 DGN HB3 H 1 2.043 0.00 . . . . . . A 9 DGN HB3 . 30358 1 61 . 1 1 9 9 DGN HE21 H 1 6.603 0.00 . . . . . . A 9 DGN HE21 . 30358 1 62 . 1 1 9 9 DGN HE22 H 1 6.933 0.00 . . . . . . A 9 DGN HE22 . 30358 1 63 . 1 1 9 9 DGN HG3 H 1 1.826 0.00 . . . . . . A 9 DGN HG3 . 30358 1 stop_ save_