################################### # 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 34342 _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 '2D 1H-1H TOCSY' . . . 34342 1 2 '2D 1H-1H NOESY' . . . 34342 1 3 '2D 1H-1H ROESY' . . . 34342 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 LEU HA H 1 3.901 0.020 . 1 . . . . A 1 LEU HA . 34342 1 2 . 1 1 1 1 LEU HG H 1 1.566 0.020 . 1 . . . . A 1 LEU HG . 34342 1 3 . 1 1 1 1 LEU HD11 H 1 0.784 0.020 . 1 . . . . A 1 LEU HD11 . 34342 1 4 . 1 1 1 1 LEU HD12 H 1 0.784 0.020 . 1 . . . . A 1 LEU HD12 . 34342 1 5 . 1 1 1 1 LEU HD13 H 1 0.784 0.020 . 1 . . . . A 1 LEU HD13 . 34342 1 6 . 1 1 1 1 LEU HD21 H 1 0.784 0.020 . 1 . . . . A 1 LEU HD21 . 34342 1 7 . 1 1 1 1 LEU HD22 H 1 0.784 0.020 . 1 . . . . A 1 LEU HD22 . 34342 1 8 . 1 1 1 1 LEU HD23 H 1 0.784 0.020 . 1 . . . . A 1 LEU HD23 . 34342 1 9 . 1 1 2 2 GLY H H 1 8.589 0.020 . 1 . . . . A 2 GLY H . 34342 1 10 . 1 1 2 2 GLY HA2 H 1 3.847 0.020 . 1 . . . . A 2 GLY HA2 . 34342 1 11 . 1 1 2 2 GLY HA3 H 1 3.847 0.020 . 1 . . . . A 2 GLY HA3 . 34342 1 12 . 1 1 3 3 GLN H H 1 8.295 0.020 . 1 . . . . A 3 GLN H . 34342 1 13 . 1 1 3 3 GLN HA H 1 4.166 0.020 . 1 . . . . A 3 GLN HA . 34342 1 14 . 1 1 3 3 GLN HB2 H 1 2.196 0.020 . 1 . . . . A 3 GLN HB2 . 34342 1 15 . 1 1 3 3 GLN HB3 H 1 2.196 0.020 . 1 . . . . A 3 GLN HB3 . 34342 1 16 . 1 1 3 3 GLN HG2 H 1 1.921 0.020 . 2 . . . . A 3 GLN HG2 . 34342 1 17 . 1 1 3 3 GLN HG3 H 1 1.814 0.020 . 2 . . . . A 3 GLN HG3 . 34342 1 18 . 1 1 4 4 GLN H H 1 8.373 0.020 . 1 . . . . A 4 GLN H . 34342 1 19 . 1 1 4 4 GLN HA H 1 4.134 0.020 . 1 . . . . A 4 GLN HA . 34342 1 20 . 1 1 4 4 GLN HB2 H 1 1.900 0.020 . 2 . . . . A 4 GLN HB2 . 34342 1 21 . 1 1 4 4 GLN HB3 H 1 1.810 0.020 . 2 . . . . A 4 GLN HB3 . 34342 1 22 . 1 1 4 4 GLN HG2 H 1 2.182 0.020 . 1 . . . . A 4 GLN HG2 . 34342 1 23 . 1 1 4 4 GLN HG3 H 1 2.182 0.020 . 1 . . . . A 4 GLN HG3 . 34342 1 24 . 1 1 5 5 GLN H H 1 8.248 0.020 . 1 . . . . A 5 GLN H . 34342 1 25 . 1 1 5 5 GLN HA H 1 4.085 0.020 . 1 . . . . A 5 GLN HA . 34342 1 26 . 1 1 5 5 GLN HB2 H 1 1.810 0.020 . 2 . . . . A 5 GLN HB2 . 34342 1 27 . 1 1 5 5 GLN HB3 H 1 1.738 0.020 . 2 . . . . A 5 GLN HB3 . 34342 1 28 . 1 1 5 5 GLN HG2 H 1 2.089 0.020 . 1 . . . . A 5 GLN HG2 . 34342 1 29 . 1 1 5 5 GLN HG3 H 1 2.089 0.020 . 1 . . . . A 5 GLN HG3 . 34342 1 30 . 1 1 6 6 ALA H H 1 8.096 0.020 . 1 . . . . A 6 ALA H . 34342 1 31 . 1 1 6 6 ALA HA H 1 4.078 0.020 . 1 . . . . A 6 ALA HA . 34342 1 32 . 1 1 6 6 ALA HB1 H 1 1.097 0.020 . 1 . . . . A 6 ALA HB1 . 34342 1 33 . 1 1 6 6 ALA HB2 H 1 1.097 0.020 . 1 . . . . A 6 ALA HB2 . 34342 1 34 . 1 1 6 6 ALA HB3 H 1 1.097 0.020 . 1 . . . . A 6 ALA HB3 . 34342 1 35 . 1 1 7 7 PHE H H 1 7.988 0.020 . 1 . . . . A 7 PHE H . 34342 1 36 . 1 1 7 7 PHE HA H 1 4.708 0.020 . 1 . . . . A 7 PHE HA . 34342 1 37 . 1 1 7 7 PHE HB2 H 1 2.989 0.020 . 2 . . . . A 7 PHE HB2 . 34342 1 38 . 1 1 7 7 PHE HB3 H 1 2.705 0.020 . 2 . . . . A 7 PHE HB3 . 34342 1 39 . 1 1 7 7 PHE HD1 H 1 7.125 0.020 . 1 . . . . A 7 PHE HD1 . 34342 1 40 . 1 1 7 7 PHE HD2 H 1 7.125 0.020 . 1 . . . . A 7 PHE HD2 . 34342 1 41 . 1 1 7 7 PHE HE1 H 1 7.175 0.020 . 1 . . . . A 7 PHE HE1 . 34342 1 42 . 1 1 7 7 PHE HE2 H 1 7.175 0.020 . 1 . . . . A 7 PHE HE2 . 34342 1 43 . 1 1 8 8 PRO HA H 1 4.561 0.020 . 1 . . . . A 8 PRO HA . 34342 1 44 . 1 1 8 8 PRO HB2 H 1 2.181 0.020 . 1 . . . . A 8 PRO HB2 . 34342 1 45 . 1 1 8 8 PRO HB3 H 1 2.181 0.020 . 1 . . . . A 8 PRO HB3 . 34342 1 46 . 1 1 8 8 PRO HG2 H 1 1.871 0.020 . 2 . . . . A 8 PRO HG2 . 34342 1 47 . 1 1 8 8 PRO HG3 H 1 1.756 0.020 . 2 . . . . A 8 PRO HG3 . 34342 1 48 . 1 1 8 8 PRO HD2 H 1 3.646 0.020 . 2 . . . . A 8 PRO HD2 . 34342 1 49 . 1 1 8 8 PRO HD3 H 1 3.455 0.020 . 2 . . . . A 8 PRO HD3 . 34342 1 50 . 1 1 9 9 PRO HA H 1 4.290 0.020 . 1 . . . . A 9 PRO HA . 34342 1 51 . 1 1 9 9 PRO HB2 H 1 2.135 0.020 . 2 . . . . A 9 PRO HB2 . 34342 1 52 . 1 1 9 9 PRO HB3 H 1 1.742 0.020 . 2 . . . . A 9 PRO HB3 . 34342 1 53 . 1 1 9 9 PRO HG2 H 1 1.861 0.020 . 1 . . . . A 9 PRO HG2 . 34342 1 54 . 1 1 9 9 PRO HG3 H 1 1.861 0.020 . 1 . . . . A 9 PRO HG3 . 34342 1 55 . 1 1 9 9 PRO HD2 H 1 3.641 0.020 . 2 . . . . A 9 PRO HD2 . 34342 1 56 . 1 1 9 9 PRO HD3 H 1 3.467 0.020 . 2 . . . . A 9 PRO HD3 . 34342 1 57 . 1 1 10 10 GLN H H 1 8.304 0.020 . 1 . . . . A 10 GLN H . 34342 1 58 . 1 1 10 10 GLN HA H 1 4.135 0.020 . 1 . . . . A 10 GLN HA . 34342 1 59 . 1 1 10 10 GLN HB2 H 1 1.921 0.020 . 2 . . . . A 10 GLN HB2 . 34342 1 60 . 1 1 10 10 GLN HB3 H 1 1.814 0.020 . 2 . . . . A 10 GLN HB3 . 34342 1 61 . 1 1 10 10 GLN HG2 H 1 2.203 0.020 . 1 . . . . A 10 GLN HG2 . 34342 1 62 . 1 1 10 10 GLN HG3 H 1 2.203 0.020 . 1 . . . . A 10 GLN HG3 . 34342 1 63 . 1 1 11 11 GLN H H 1 8.229 0.020 . 1 . . . . A 11 GLN H . 34342 1 64 . 1 1 11 11 GLN HA H 1 4.437 0.020 . 1 . . . . A 11 GLN HA . 34342 1 65 . 1 1 11 11 GLN HB2 H 1 1.880 0.020 . 2 . . . . A 11 GLN HB2 . 34342 1 66 . 1 1 11 11 GLN HB3 H 1 1.730 0.020 . 2 . . . . A 11 GLN HB3 . 34342 1 67 . 1 1 11 11 GLN HG2 H 1 2.172 0.020 . 1 . . . . A 11 GLN HG2 . 34342 1 68 . 1 1 11 11 GLN HG3 H 1 2.172 0.020 . 1 . . . . A 11 GLN HG3 . 34342 1 69 . 1 1 12 12 PRO HA H 1 4.218 0.020 . 1 . . . . A 12 PRO HA . 34342 1 70 . 1 1 12 12 PRO HB2 H 1 2.027 0.020 . 1 . . . . A 12 PRO HB2 . 34342 1 71 . 1 1 12 12 PRO HB3 H 1 2.027 0.020 . 1 . . . . A 12 PRO HB3 . 34342 1 72 . 1 1 12 12 PRO HG2 H 1 1.795 0.020 . 2 . . . . A 12 PRO HG2 . 34342 1 73 . 1 1 12 12 PRO HG3 H 1 1.675 0.020 . 2 . . . . A 12 PRO HG3 . 34342 1 74 . 1 1 12 12 PRO HD2 H 1 3.561 0.020 . 2 . . . . A 12 PRO HD2 . 34342 1 75 . 1 1 12 12 PRO HD3 H 1 3.468 0.020 . 2 . . . . A 12 PRO HD3 . 34342 1 76 . 1 1 13 13 TYR H H 1 7.818 0.020 . 1 . . . . A 13 TYR H . 34342 1 77 . 1 1 13 13 TYR HA H 1 4.384 0.020 . 1 . . . . A 13 TYR HA . 34342 1 78 . 1 1 13 13 TYR HB2 H 1 2.915 0.020 . 2 . . . . A 13 TYR HB2 . 34342 1 79 . 1 1 13 13 TYR HB3 H 1 2.836 0.020 . 2 . . . . A 13 TYR HB3 . 34342 1 stop_ save_