################################### # 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 31123 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 1D . . . 31123 1 2 '2D COSY' . . . 31123 1 3 '2D TOCSY' . . . 31123 1 4 '2D ROESY' . . . 31123 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 TRP HA H 1 4.29 . . 1 . . . . A 329 TRP HA . 31123 1 2 . 1 . 1 1 1 TRP HB2 H 1 3.36 . . . . . . . A 329 TRP HB2 . 31123 1 3 . 1 . 1 1 1 TRP HB3 H 1 3.36 . . . . . . . A 329 TRP HB3 . 31123 1 4 . 1 . 1 1 1 TRP HD1 H 1 7.30 . . 1 . . . . A 329 TRP HD1 . 31123 1 5 . 1 . 1 1 1 TRP HE1 H 1 10.2 . . 1 . . . . A 329 TRP HE1 . 31123 1 6 . 1 . 1 1 1 TRP HE3 H 1 7.66 . . 1 . . . . A 329 TRP HE3 . 31123 1 7 . 1 . 1 1 1 TRP HZ2 H 1 7.51 . . 1 . . . . A 329 TRP HZ2 . 31123 1 8 . 1 . 1 1 1 TRP HZ3 H 1 7.17 . . 1 . . . . A 329 TRP HZ3 . 31123 1 9 . 1 . 1 1 1 TRP HH2 H 1 7.25 . . 1 . . . . A 329 TRP HH2 . 31123 1 10 . 1 . 1 2 2 CYS H H 1 7.68 . . 1 . . . . A 330 CYS H . 31123 1 11 . 1 . 1 2 2 CYS HA H 1 3.47 . . 1 . . . . A 330 CYS HA . 31123 1 12 . 1 . 1 2 2 CYS HB2 H 1 2.47 . . . . . . . A 330 CYS HB2 . 31123 1 13 . 1 . 1 2 2 CYS HB3 H 1 2.79 . . . . . . . A 330 CYS HB3 . 31123 1 14 . 1 . 1 3 3 ASP H H 1 7.24 . . 1 . . . . A 331 ASP H . 31123 1 15 . 1 . 1 3 3 ASP HA H 1 4.46 . . 1 . . . . A 331 ASP HA . 31123 1 16 . 1 . 1 3 3 ASP HB2 H 1 2.78 . . . . . . . A 331 ASP HB2 . 31123 1 17 . 1 . 1 3 3 ASP HB3 H 1 2.93 . . . . . . . A 331 ASP HB3 . 31123 1 18 . 1 . 1 4 4 ALA H H 1 8.38 . . 1 . . . . A 332 ALA H . 31123 1 19 . 1 . 1 4 4 ALA HA H 1 3.82 . . 1 . . . . A 332 ALA HA . 31123 1 20 . 1 . 1 4 4 ALA HB1 H 1 1.33 . . 1 . . . . A 332 ALA HB1 . 31123 1 21 . 1 . 1 4 4 ALA HB2 H 1 1.33 . . 1 . . . . A 332 ALA HB2 . 31123 1 22 . 1 . 1 4 4 ALA HB3 H 1 1.33 . . 1 . . . . A 332 ALA HB3 . 31123 1 23 . 1 . 1 5 5 ALA H H 1 7.93 . . 1 . . . . A 333 ALA H . 31123 1 24 . 1 . 1 5 5 ALA HA H 1 4.02 . . 1 . . . . A 333 ALA HA . 31123 1 25 . 1 . 1 5 5 ALA HB1 H 1 1.37 . . 1 . . . . A 333 ALA HB1 . 31123 1 26 . 1 . 1 5 5 ALA HB2 H 1 1.37 . . 1 . . . . A 333 ALA HB2 . 31123 1 27 . 1 . 1 5 5 ALA HB3 H 1 1.37 . . 1 . . . . A 333 ALA HB3 . 31123 1 28 . 1 . 1 6 6 CYS H H 1 7.64 . . 1 . . . . A 334 CYS H . 31123 1 29 . 1 . 1 6 6 CYS HA H 1 4.21 . . 1 . . . . A 334 CYS HA . 31123 1 30 . 1 . 1 6 6 CYS HB2 H 1 2.62 . . . . . . . A 334 CYS HB2 . 31123 1 31 . 1 . 1 6 6 CYS HB3 H 1 2.80 . . . . . . . A 334 CYS HB3 . 31123 1 32 . 1 . 1 7 7 CYS H H 1 7.71 . . 1 . . . . A 335 CYS H . 31123 1 33 . 1 . 1 7 7 CYS HA H 1 4.44 . . 1 . . . . A 335 CYS HA . 31123 1 34 . 1 . 1 7 7 CYS HB2 H 1 2.60 . . . . . . . A 335 CYS HB2 . 31123 1 35 . 1 . 1 7 7 CYS HB3 H 1 3.23 . . . . . . . A 335 CYS HB3 . 31123 1 36 . 1 . 1 8 8 ALA H H 1 8.14 . . 1 . . . . A 336 ALA H . 31123 1 37 . 1 . 1 8 8 ALA HA H 1 4.11 . . 1 . . . . A 336 ALA HA . 31123 1 38 . 1 . 1 8 8 ALA HB1 H 1 1.43 . . 1 . . . . A 336 ALA HB1 . 31123 1 39 . 1 . 1 8 8 ALA HB2 H 1 1.43 . . 1 . . . . A 336 ALA HB2 . 31123 1 40 . 1 . 1 8 8 ALA HB3 H 1 1.43 . . 1 . . . . A 336 ALA HB3 . 31123 1 41 . 1 . 1 9 9 ALA H H 1 7.83 . . 1 . . . . A 337 ALA H . 31123 1 42 . 1 . 1 9 9 ALA HA H 1 4.16 . . 1 . . . . A 337 ALA HA . 31123 1 43 . 1 . 1 9 9 ALA HB1 H 1 1.52 . . 1 . . . . A 337 ALA HB1 . 31123 1 44 . 1 . 1 9 9 ALA HB2 H 1 1.52 . . 1 . . . . A 337 ALA HB2 . 31123 1 45 . 1 . 1 9 9 ALA HB3 H 1 1.52 . . 1 . . . . A 337 ALA HB3 . 31123 1 46 . 1 . 1 10 10 ALA H H 1 7.97 . . 1 . . . . A 338 ALA H . 31123 1 47 . 1 . 1 10 10 ALA HA H 1 4.19 . . 1 . . . . A 338 ALA HA . 31123 1 48 . 1 . 1 10 10 ALA HB1 H 1 1.50 . . 1 . . . . A 338 ALA HB1 . 31123 1 49 . 1 . 1 10 10 ALA HB2 H 1 1.50 . . 1 . . . . A 338 ALA HB2 . 31123 1 50 . 1 . 1 10 10 ALA HB3 H 1 1.50 . . 1 . . . . A 338 ALA HB3 . 31123 1 51 . 1 . 1 11 11 LYS H H 1 7.73 . . 1 . . . . A 339 LYS H . 31123 1 52 . 1 . 1 11 11 LYS HA H 1 4.17 . . 1 . . . . A 339 LYS HA . 31123 1 53 . 1 . 1 11 11 LYS HB2 H 1 1.85 . . . . . . . A 339 LYS HB2 . 31123 1 54 . 1 . 1 11 11 LYS HB3 H 1 1.88 . . . . . . . A 339 LYS HB3 . 31123 1 55 . 1 . 1 11 11 LYS HG2 H 1 1.46 . . . . . . . A 339 LYS HG2 . 31123 1 56 . 1 . 1 11 11 LYS HG3 H 1 1.54 . . . . . . . A 339 LYS HG3 . 31123 1 57 . 1 . 1 11 11 LYS HD2 H 1 1.66 . . . . . . . A 339 LYS HD2 . 31123 1 58 . 1 . 1 11 11 LYS HD3 H 1 1.66 . . . . . . . A 339 LYS HD3 . 31123 1 59 . 1 . 1 11 11 LYS HE2 H 1 2.96 . . . . . . . A 339 LYS HE2 . 31123 1 60 . 1 . 1 11 11 LYS HE3 H 1 2.96 . . . . . . . A 339 LYS HE3 . 31123 1 61 . 1 . 1 11 11 LYS HZ1 H 1 7.52 . . 1 . . . . A 339 LYS HZ1 . 31123 1 62 . 1 . 1 11 11 LYS HZ2 H 1 7.52 . . 1 . . . . A 339 LYS HZ2 . 31123 1 63 . 1 . 1 11 11 LYS HZ3 H 1 7.52 . . 1 . . . . A 339 LYS HZ3 . 31123 1 64 . 1 . 1 12 12 ALA H H 1 7.71 . . 1 . . . . A 340 ALA H . 31123 1 65 . 1 . 1 12 12 ALA HA H 1 4.21 . . 1 . . . . A 340 ALA HA . 31123 1 66 . 1 . 1 12 12 ALA HB1 H 1 1.43 . . 1 . . . . A 340 ALA HB1 . 31123 1 67 . 1 . 1 12 12 ALA HB2 H 1 1.43 . . 1 . . . . A 340 ALA HB2 . 31123 1 68 . 1 . 1 12 12 ALA HB3 H 1 1.43 . . 1 . . . . A 340 ALA HB3 . 31123 1 69 . 1 . 1 13 13 NH2 HN1 H 1 6.92 . . 1 . . . . A 341 NH2 HN1 . 31123 1 70 . 1 . 1 13 13 NH2 HN2 H 1 7.21 . . 1 . . . . A 341 NH2 HN2 . 31123 1 71 . 2 . 2 1 1 ZBR H8 H 1 3.52 . . 1 . . . . A 401 ZBR H8 . 31123 1 72 . 2 . 2 1 1 ZBR H8A H 1 3.64 . . 1 . . . . A 401 ZBR H8A . 31123 1 73 . 2 . 2 1 1 ZBR H7 H 1 3.55 . . 1 . . . . A 401 ZBR H7 . 31123 1 74 . 2 . 2 1 1 ZBR H7A H 1 3.71 . . 1 . . . . A 401 ZBR H7A . 31123 1 75 . 2 . 2 1 1 ZBR H9 H 1 3.81 . . 1 . . . . A 401 ZBR H9 . 31123 1 76 . 2 . 2 1 1 ZBR H9A H 1 3.51 . . 1 . . . . A 401 ZBR H9A . 31123 1 77 . 2 . 2 1 1 ZBR H4 H 1 6.97 . . 1 . . . . A 401 ZBR H4 . 31123 1 78 . 2 . 2 1 1 ZBR H2 H 1 6.70 . . 1 . . . . A 401 ZBR H2 . 31123 1 79 . 2 . 2 1 1 ZBR H6 H 1 6.60 . . 1 . . . . A 401 ZBR H6 . 31123 1 stop_ save_