################################### # 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 19129 _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' . . . 19129 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 3 3 VAL H H 1 8.458 0.002 . 1 . . . A 3 VAL H . 19129 1 2 . 1 1 3 3 VAL HA H 1 4.284 0.002 . 1 . . . A 3 VAL HA . 19129 1 3 . 1 1 3 3 VAL HB H 1 2.007 0.002 . 1 . . . A 3 VAL HB . 19129 1 4 . 1 1 3 3 VAL HG21 H 1 0.894 0.003 . 1 . . . A 3 VAL HG21 . 19129 1 5 . 1 1 3 3 VAL HG22 H 1 0.894 0.003 . 1 . . . A 3 VAL HG22 . 19129 1 6 . 1 1 3 3 VAL HG23 H 1 0.894 0.003 . 1 . . . A 3 VAL HG23 . 19129 1 7 . 1 1 4 4 LEU H H 1 8.632 0.001 . 1 . . . A 4 LEU H . 19129 1 8 . 1 1 4 4 LEU HA H 1 4.001 0.001 . 1 . . . A 4 LEU HA . 19129 1 9 . 1 1 4 4 LEU HD11 H 1 0.814 0.001 . 2 . . . A 4 LEU HD11 . 19129 1 10 . 1 1 4 4 LEU HD12 H 1 0.814 0.001 . 2 . . . A 4 LEU HD12 . 19129 1 11 . 1 1 4 4 LEU HD13 H 1 0.814 0.001 . 2 . . . A 4 LEU HD13 . 19129 1 12 . 1 1 4 4 LEU HD21 H 1 0.732 0.000 . 2 . . . A 4 LEU HD21 . 19129 1 13 . 1 1 4 4 LEU HD22 H 1 0.732 0.000 . 2 . . . A 4 LEU HD22 . 19129 1 14 . 1 1 4 4 LEU HD23 H 1 0.732 0.000 . 2 . . . A 4 LEU HD23 . 19129 1 15 . 1 1 5 5 TYR H H 1 6.919 0.004 . 1 . . . A 5 TYR H . 19129 1 16 . 1 1 5 5 TYR HA H 1 4.553 0.001 . 1 . . . A 5 TYR HA . 19129 1 17 . 1 1 5 5 TYR HB2 H 1 1.665 0.002 . 2 . . . A 5 TYR HB2 . 19129 1 18 . 1 1 5 5 TYR HB3 H 1 1.128 0.004 . 2 . . . A 5 TYR HB3 . 19129 1 19 . 1 1 5 5 TYR HD1 H 1 6.907 0.002 . 3 . . . A 5 TYR HD1 . 19129 1 20 . 1 1 5 5 TYR HD2 H 1 6.907 0.002 . 3 . . . A 5 TYR HD2 . 19129 1 21 . 1 1 6 6 PRO HA H 1 4.262 0.003 . 1 . . . A 6 PRO HA . 19129 1 22 . 1 1 6 6 PRO HB2 H 1 2.382 0.003 . 2 . . . A 6 PRO HB2 . 19129 1 23 . 1 1 6 6 PRO HB3 H 1 2.074 0.006 . 2 . . . A 6 PRO HB3 . 19129 1 24 . 1 1 6 6 PRO HG2 H 1 2.149 0.000 . 2 . . . A 6 PRO HG2 . 19129 1 25 . 1 1 6 6 PRO HG3 H 1 2.135 0.015 . 2 . . . A 6 PRO HG3 . 19129 1 26 . 1 1 6 6 PRO HD2 H 1 3.730 0.002 . 2 . . . A 6 PRO HD2 . 19129 1 27 . 1 1 6 6 PRO HD3 H 1 3.346 0.018 . 2 . . . A 6 PRO HD3 . 19129 1 28 . 1 1 6 6 PRO CB C 13 31.934 0.020 . 1 . . . A 6 PRO CB . 19129 1 29 . 1 1 6 6 PRO CG C 13 27.601 0.000 . 1 . . . A 6 PRO CG . 19129 1 30 . 1 1 7 7 TRP H H 1 6.405 0.003 . 1 . . . A 7 TRP H . 19129 1 31 . 1 1 7 7 TRP HA H 1 4.813 0.001 . 1 . . . A 7 TRP HA . 19129 1 32 . 1 1 7 7 TRP HB2 H 1 3.544 0.007 . 2 . . . A 7 TRP HB2 . 19129 1 33 . 1 1 7 7 TRP HB3 H 1 3.336 0.002 . 2 . . . A 7 TRP HB3 . 19129 1 34 . 1 1 7 7 TRP HD1 H 1 7.147 0.003 . 1 . . . A 7 TRP HD1 . 19129 1 35 . 1 1 7 7 TRP HE1 H 1 10.330 0.000 . 1 . . . A 7 TRP HE1 . 19129 1 36 . 1 1 7 7 TRP HE3 H 1 7.660 0.001 . 1 . . . A 7 TRP HE3 . 19129 1 37 . 1 1 7 7 TRP HZ2 H 1 6.877 0.004 . 1 . . . A 7 TRP HZ2 . 19129 1 38 . 1 1 7 7 TRP HZ3 H 1 7.268 0.004 . 1 . . . A 7 TRP HZ3 . 19129 1 39 . 1 1 7 7 TRP HH2 H 1 7.089 0.000 . 1 . . . A 7 TRP HH2 . 19129 1 40 . 1 1 7 7 TRP CD1 C 13 127.525 0.000 . 1 . . . A 7 TRP CD1 . 19129 1 41 . 1 1 7 7 TRP CE3 C 13 119.772 0.000 . 1 . . . A 7 TRP CE3 . 19129 1 42 . 1 1 7 7 TRP CZ2 C 13 115.664 0.000 . 1 . . . A 7 TRP CZ2 . 19129 1 43 . 1 1 7 7 TRP CZ3 C 13 123.014 0.000 . 1 . . . A 7 TRP CZ3 . 19129 1 44 . 1 1 7 7 TRP CH2 C 13 125.319 0.000 . 1 . . . A 7 TRP CH2 . 19129 1 45 . 1 1 8 8 CYS H H 1 7.406 0.001 . 1 . . . A 8 CYS H . 19129 1 46 . 1 1 8 8 CYS HA H 1 4.539 0.002 . 1 . . . A 8 CYS HA . 19129 1 47 . 1 1 8 8 CYS HB2 H 1 3.304 0.000 . 2 . . . A 8 CYS HB2 . 19129 1 48 . 1 1 8 8 CYS HB3 H 1 2.880 0.002 . 2 . . . A 8 CYS HB3 . 19129 1 stop_ save_