################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 2785 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 2785 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 14 14 LEU CD1 C 13 25 . . 1 . . . . . . . . 2785 1 2 . 1 1 14 14 LEU CD2 C 13 22 . . 1 . . . . . . . . 2785 1 3 . 1 1 14 14 LEU HG H 1 1.82 . . 1 . . . . . . . . 2785 1 4 . 1 1 14 14 LEU HD11 H 1 .95 . . 1 . . . . . . . . 2785 1 5 . 1 1 14 14 LEU HD12 H 1 .95 . . 1 . . . . . . . . 2785 1 6 . 1 1 14 14 LEU HD13 H 1 .95 . . 1 . . . . . . . . 2785 1 7 . 1 1 14 14 LEU HD21 H 1 1.05 . . 1 . . . . . . . . 2785 1 8 . 1 1 14 14 LEU HD22 H 1 1.05 . . 1 . . . . . . . . 2785 1 9 . 1 1 14 14 LEU HD23 H 1 1.05 . . 1 . . . . . . . . 2785 1 10 . 1 1 21 21 LEU CD1 C 13 27 . . 1 . . . . . . . . 2785 1 11 . 1 1 21 21 LEU CD2 C 13 23.5 . . 1 . . . . . . . . 2785 1 12 . 1 1 21 21 LEU HG H 1 1.28 . . 1 . . . . . . . . 2785 1 13 . 1 1 21 21 LEU HD11 H 1 .92 . . 1 . . . . . . . . 2785 1 14 . 1 1 21 21 LEU HD12 H 1 .92 . . 1 . . . . . . . . 2785 1 15 . 1 1 21 21 LEU HD13 H 1 .92 . . 1 . . . . . . . . 2785 1 16 . 1 1 21 21 LEU HD21 H 1 .76 . . 1 . . . . . . . . 2785 1 17 . 1 1 21 21 LEU HD22 H 1 .76 . . 1 . . . . . . . . 2785 1 18 . 1 1 21 21 LEU HD23 H 1 .76 . . 1 . . . . . . . . 2785 1 19 . 1 1 32 32 LEU CD1 C 13 25.6 . . 1 . . . . . . . . 2785 1 20 . 1 1 32 32 LEU CD2 C 13 25 . . 1 . . . . . . . . 2785 1 21 . 1 1 32 32 LEU HG H 1 1.54 . . 1 . . . . . . . . 2785 1 22 . 1 1 32 32 LEU HD11 H 1 .06 . . 1 . . . . . . . . 2785 1 23 . 1 1 32 32 LEU HD12 H 1 .06 . . 1 . . . . . . . . 2785 1 24 . 1 1 32 32 LEU HD13 H 1 .06 . . 1 . . . . . . . . 2785 1 25 . 1 1 32 32 LEU HD21 H 1 .72 . . 1 . . . . . . . . 2785 1 26 . 1 1 32 32 LEU HD22 H 1 .72 . . 1 . . . . . . . . 2785 1 27 . 1 1 32 32 LEU HD23 H 1 .72 . . 1 . . . . . . . . 2785 1 28 . 1 1 43 43 LEU CD1 C 13 26.8 . . 1 . . . . . . . . 2785 1 29 . 1 1 43 43 LEU CD2 C 13 24.4 . . 1 . . . . . . . . 2785 1 30 . 1 1 43 43 LEU HG H 1 1.7 . . 1 . . . . . . . . 2785 1 31 . 1 1 43 43 LEU HD11 H 1 .83 . . 1 . . . . . . . . 2785 1 32 . 1 1 43 43 LEU HD12 H 1 .83 . . 1 . . . . . . . . 2785 1 33 . 1 1 43 43 LEU HD13 H 1 .83 . . 1 . . . . . . . . 2785 1 34 . 1 1 43 43 LEU HD21 H 1 .75 . . 1 . . . . . . . . 2785 1 35 . 1 1 43 43 LEU HD22 H 1 .75 . . 1 . . . . . . . . 2785 1 36 . 1 1 43 43 LEU HD23 H 1 .75 . . 1 . . . . . . . . 2785 1 37 . 1 1 44 44 LEU CD1 C 13 25.4 . . 1 . . . . . . . . 2785 1 38 . 1 1 44 44 LEU CD2 C 13 25.6 . . 1 . . . . . . . . 2785 1 39 . 1 1 44 44 LEU HG H 1 1.33 . . 1 . . . . . . . . 2785 1 40 . 1 1 44 44 LEU HD11 H 1 .61 . . 1 . . . . . . . . 2785 1 41 . 1 1 44 44 LEU HD12 H 1 .61 . . 1 . . . . . . . . 2785 1 42 . 1 1 44 44 LEU HD13 H 1 .61 . . 1 . . . . . . . . 2785 1 43 . 1 1 44 44 LEU HD21 H 1 .92 . . 1 . . . . . . . . 2785 1 44 . 1 1 44 44 LEU HD22 H 1 .92 . . 1 . . . . . . . . 2785 1 45 . 1 1 44 44 LEU HD23 H 1 .92 . . 1 . . . . . . . . 2785 1 46 . 1 1 45 45 LEU CD1 C 13 27.2 . . 1 . . . . . . . . 2785 1 47 . 1 1 45 45 LEU CD2 C 13 24.8 . . 1 . . . . . . . . 2785 1 48 . 1 1 45 45 LEU HG H 1 1.85 . . 1 . . . . . . . . 2785 1 49 . 1 1 45 45 LEU HD11 H 1 1.1 . . 1 . . . . . . . . 2785 1 50 . 1 1 45 45 LEU HD12 H 1 1.1 . . 1 . . . . . . . . 2785 1 51 . 1 1 45 45 LEU HD13 H 1 1.1 . . 1 . . . . . . . . 2785 1 52 . 1 1 45 45 LEU HD21 H 1 1.13 . . 1 . . . . . . . . 2785 1 53 . 1 1 45 45 LEU HD22 H 1 1.13 . . 1 . . . . . . . . 2785 1 54 . 1 1 45 45 LEU HD23 H 1 1.13 . . 1 . . . . . . . . 2785 1 55 . 1 1 96 96 LEU CD1 C 13 25.5 . . 1 . . . . . . . . 2785 1 56 . 1 1 96 96 LEU CD2 C 13 23.2 . . 1 . . . . . . . . 2785 1 57 . 1 1 96 96 LEU HG H 1 1.56 . . 1 . . . . . . . . 2785 1 58 . 1 1 96 96 LEU HD11 H 1 .73 . . 1 . . . . . . . . 2785 1 59 . 1 1 96 96 LEU HD12 H 1 .73 . . 1 . . . . . . . . 2785 1 60 . 1 1 96 96 LEU HD13 H 1 .73 . . 1 . . . . . . . . 2785 1 61 . 1 1 96 96 LEU HD21 H 1 .87 . . 1 . . . . . . . . 2785 1 62 . 1 1 96 96 LEU HD22 H 1 .87 . . 1 . . . . . . . . 2785 1 63 . 1 1 96 96 LEU HD23 H 1 .87 . . 1 . . . . . . . . 2785 1 64 . 1 1 110 110 LEU CD1 C 13 24.6 . . 1 . . . . . . . . 2785 1 65 . 1 1 110 110 LEU CD2 C 13 27 . . 1 . . . . . . . . 2785 1 66 . 1 1 110 110 LEU HG H 1 1.62 . . 1 . . . . . . . . 2785 1 67 . 1 1 110 110 LEU HD11 H 1 .88 . . 1 . . . . . . . . 2785 1 68 . 1 1 110 110 LEU HD12 H 1 .88 . . 1 . . . . . . . . 2785 1 69 . 1 1 110 110 LEU HD13 H 1 .88 . . 1 . . . . . . . . 2785 1 70 . 1 1 110 110 LEU HD21 H 1 .83 . . 1 . . . . . . . . 2785 1 71 . 1 1 110 110 LEU HD22 H 1 .83 . . 1 . . . . . . . . 2785 1 72 . 1 1 110 110 LEU HD23 H 1 .83 . . 1 . . . . . . . . 2785 1 73 . 1 1 115 115 LEU CD1 C 13 25.9 . . 1 . . . . . . . . 2785 1 74 . 1 1 115 115 LEU CD2 C 13 22.9 . . 1 . . . . . . . . 2785 1 75 . 1 1 115 115 LEU HG H 1 1.23 . . 1 . . . . . . . . 2785 1 76 . 1 1 115 115 LEU HD11 H 1 .5 . . 1 . . . . . . . . 2785 1 77 . 1 1 115 115 LEU HD12 H 1 .5 . . 1 . . . . . . . . 2785 1 78 . 1 1 115 115 LEU HD13 H 1 .5 . . 1 . . . . . . . . 2785 1 79 . 1 1 115 115 LEU HD21 H 1 .79 . . 1 . . . . . . . . 2785 1 80 . 1 1 115 115 LEU HD22 H 1 .79 . . 1 . . . . . . . . 2785 1 81 . 1 1 115 115 LEU HD23 H 1 .79 . . 1 . . . . . . . . 2785 1 82 . 1 1 132 132 LEU CD1 C 13 25.9 . . 1 . . . . . . . . 2785 1 83 . 1 1 132 132 LEU CD2 C 13 24.3 . . 1 . . . . . . . . 2785 1 84 . 1 1 132 132 LEU HG H 1 1.81 . . 1 . . . . . . . . 2785 1 85 . 1 1 132 132 LEU HD11 H 1 .96 . . 1 . . . . . . . . 2785 1 86 . 1 1 132 132 LEU HD12 H 1 .96 . . 1 . . . . . . . . 2785 1 87 . 1 1 132 132 LEU HD13 H 1 .96 . . 1 . . . . . . . . 2785 1 88 . 1 1 132 132 LEU HD21 H 1 .82 . . 1 . . . . . . . . 2785 1 89 . 1 1 132 132 LEU HD22 H 1 .82 . . 1 . . . . . . . . 2785 1 90 . 1 1 132 132 LEU HD23 H 1 .82 . . 1 . . . . . . . . 2785 1 91 . 1 1 144 144 LEU CD1 C 13 23.1 . . 1 . . . . . . . . 2785 1 92 . 1 1 144 144 LEU CD2 C 13 25.5 . . 1 . . . . . . . . 2785 1 93 . 1 1 144 144 LEU HG H 1 1.69 . . 1 . . . . . . . . 2785 1 94 . 1 1 144 144 LEU HD11 H 1 .88 . . 1 . . . . . . . . 2785 1 95 . 1 1 144 144 LEU HD12 H 1 .88 . . 1 . . . . . . . . 2785 1 96 . 1 1 144 144 LEU HD13 H 1 .88 . . 1 . . . . . . . . 2785 1 97 . 1 1 144 144 LEU HD21 H 1 1.03 . . 1 . . . . . . . . 2785 1 98 . 1 1 144 144 LEU HD22 H 1 1.03 . . 1 . . . . . . . . 2785 1 99 . 1 1 144 144 LEU HD23 H 1 1.03 . . 1 . . . . . . . . 2785 1 stop_ save_