################################### # 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 20009 _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 3 '2D 1H-1H TOCSY' . . . 20009 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 TYR H H 1 8.555 0.001 . 1 . . . . 1 Y H . 20009 1 2 . 1 1 1 1 TYR HA H 1 4.161 0.004 . 1 . . . . 1 Y HA . 20009 1 3 . 1 1 1 1 TYR HB2 H 1 2.685 0.003 . 2 . . . . 1 Y HB2 . 20009 1 4 . 1 1 1 1 TYR HB3 H 1 2.855 0.003 . 2 . . . . 1 Y HB3 . 20009 1 5 . 1 1 1 1 TYR HD1 H 1 6.965 0.004 . 3 . . . . 1 Y QD . 20009 1 6 . 1 1 1 1 TYR HD2 H 1 6.965 0.004 . 3 . . . . 1 Y QD . 20009 1 7 . 1 1 1 1 TYR HE1 H 1 6.785 0.002 . 3 . . . . 1 Y QE . 20009 1 8 . 1 1 1 1 TYR HE2 H 1 6.785 0.002 . 3 . . . . 1 Y QE . 20009 1 9 . 1 1 2 2 TYR H H 1 8.556 0.001 . 1 . . . . 2 Y H . 20009 1 10 . 1 1 2 2 TYR HA H 1 4.511 0.002 . 1 . . . . 2 Y HA . 20009 1 11 . 1 1 2 2 TYR HB2 H 1 2.042 0.002 . 2 . . . . 2 Y HB2 . 20009 1 12 . 1 1 2 2 TYR HB3 H 1 2.382 0.003 . 2 . . . . 2 Y HB3 . 20009 1 13 . 1 1 2 2 TYR HD1 H 1 6.457 0.004 . 3 . . . . 2 Y QD . 20009 1 14 . 1 1 2 2 TYR HD2 H 1 6.457 0.004 . 3 . . . . 2 Y QD . 20009 1 15 . 1 1 2 2 TYR HE1 H 1 6.216 0.004 . 3 . . . . 2 Y QE . 20009 1 16 . 1 1 2 2 TYR HE2 H 1 6.216 0.004 . 3 . . . . 2 Y QE . 20009 1 17 . 1 1 3 3 ASP H H 1 8.337 0.000 . 1 . . . . 3 D H . 20009 1 18 . 1 1 3 3 ASP HA H 1 4.953 0.000 . 1 . . . . 3 D HA . 20009 1 19 . 1 1 3 3 ASP HB2 H 1 2.540 0.006 . 2 . . . . 3 D HB2 . 20009 1 20 . 1 1 3 3 ASP HB3 H 1 2.970 0.002 . 2 . . . . 3 D HB3 . 20009 1 21 . 1 1 4 4 PRO HA H 1 4.064 0.005 . 1 . . . . 4 P HA . 20009 1 22 . 1 1 4 4 PRO HB2 H 1 2.385 0.002 . 2 . . . . 4 P QB . 20009 1 23 . 1 1 4 4 PRO HB3 H 1 2.385 0.002 . 2 . . . . 4 P QB . 20009 1 24 . 1 1 4 4 PRO HD2 H 1 3.958 0.002 . 2 . . . . 4 P QD . 20009 1 25 . 1 1 4 4 PRO HD3 H 1 3.958 0.002 . 2 . . . . 4 P QD . 20009 1 26 . 1 1 4 4 PRO HG2 H 1 2.060 0.006 . 2 . . . . 4 P QG . 20009 1 27 . 1 1 4 4 PRO HG3 H 1 2.060 0.006 . 2 . . . . 4 P QG . 20009 1 28 . 1 1 5 5 GLU H H 1 8.140 0.001 . 1 . . . . 5 E H . 20009 1 29 . 1 1 5 5 GLU HA H 1 4.161 0.003 . 1 . . . . 5 E HA . 20009 1 30 . 1 1 5 5 GLU HB2 H 1 2.145 0.000 . 2 . . . . 5 E HB2 . 20009 1 31 . 1 1 5 5 GLU HB3 H 1 2.219 0.001 . 2 . . . . 5 E HB3 . 20009 1 32 . 1 1 5 5 GLU HG2 H 1 2.337 0.003 . 2 . . . . 5 E QG . 20009 1 33 . 1 1 5 5 GLU HG3 H 1 2.337 0.003 . 2 . . . . 5 E QG . 20009 1 34 . 1 1 6 6 THR H H 1 7.254 0.003 . 1 . . . . 6 T H . 20009 1 35 . 1 1 6 6 THR HA H 1 4.348 0.001 . 1 . . . . 6 T HA . 20009 1 36 . 1 1 6 6 THR HB H 1 4.348 0.001 . 1 . . . . 6 T HB . 20009 1 37 . 1 1 6 6 THR HG21 H 1 1.209 0.002 . 1 . . . . 6 T QG2 . 20009 1 38 . 1 1 6 6 THR HG22 H 1 1.209 0.002 . 1 . . . . 6 T QG2 . 20009 1 39 . 1 1 6 6 THR HG23 H 1 1.209 0.002 . 1 . . . . 6 T QG2 . 20009 1 40 . 1 1 7 7 GLY H H 1 8.303 0.001 . 1 . . . . 7 G H . 20009 1 41 . 1 1 7 7 GLY HA2 H 1 4.019 0.006 . 2 . . . . 7 G HA2 . 20009 1 42 . 1 1 7 7 GLY HA3 H 1 3.734 0.007 . 2 . . . . 7 G HA3 . 20009 1 43 . 1 1 8 8 THR H H 1 7.233 0.001 . 1 . . . . 8 T H . 20009 1 44 . 1 1 8 8 THR HA H 1 4.447 0.000 . 1 . . . . 8 T HA . 20009 1 45 . 1 1 8 8 THR HB H 1 3.907 0.001 . 1 . . . . 8 T HB . 20009 1 46 . 1 1 8 8 THR HG21 H 1 0.986 0.002 . 1 . . . . 8 T QG2 . 20009 1 47 . 1 1 8 8 THR HG22 H 1 0.986 0.002 . 1 . . . . 8 T QG2 . 20009 1 48 . 1 1 8 8 THR HG23 H 1 0.986 0.002 . 1 . . . . 8 T QG2 . 20009 1 49 . 1 1 9 9 TRP H H 1 8.501 0.000 . 1 . . . . 9 W H . 20009 1 50 . 1 1 9 9 TRP HA H 1 5.022 0.001 . 1 . . . . 9 W HA . 20009 1 51 . 1 1 9 9 TRP HB2 H 1 3.075 0.002 . 2 . . . . 9 W HB2 . 20009 1 52 . 1 1 9 9 TRP HB3 H 1 3.236 0.005 . 2 . . . . 9 W HB3 . 20009 1 53 . 1 1 9 9 TRP HD1 H 1 7.265 0.002 . 1 . . . . 9 W HD1 . 20009 1 54 . 1 1 9 9 TRP HE1 H 1 10.088 0.002 . 1 . . . . 9 W HE1 . 20009 1 55 . 1 1 9 9 TRP HE3 H 1 7.344 0.003 . 1 . . . . 9 W HE3 . 20009 1 56 . 1 1 9 9 TRP HH2 H 1 6.838 0.005 . 1 . . . . 9 W HH2 . 20009 1 57 . 1 1 9 9 TRP HZ2 H 1 7.130 0.008 . 1 . . . . 9 W HZ2 . 20009 1 58 . 1 1 9 9 TRP HZ3 H 1 7.072 0.007 . 1 . . . . 9 W HZ3 . 20009 1 59 . 1 1 10 10 TYR H H 1 8.369 0.001 . 1 . . . . 10 Y H . 20009 1 60 . 1 1 10 10 TYR HA H 1 4.385 0.001 . 1 . . . . 10 Y HA . 20009 1 61 . 1 1 10 10 TYR HB2 H 1 2.477 0.003 . 2 . . . . 10 Y HB2 . 20009 1 62 . 1 1 10 10 TYR HB3 H 1 2.917 0.007 . 2 . . . . 10 Y HB3 . 20009 1 63 . 1 1 10 10 TYR HD1 H 1 6.932 0.004 . 3 . . . . 10 Y QD . 20009 1 64 . 1 1 10 10 TYR HD2 H 1 6.932 0.004 . 3 . . . . 10 Y QD . 20009 1 65 . 1 1 10 10 TYR HE1 H 1 6.662 0.002 . 3 . . . . 10 Y QE . 20009 1 66 . 1 1 10 10 TYR HE2 H 1 6.662 0.002 . 3 . . . . 10 Y QE . 20009 1 stop_ save_