################################### # 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 195 _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 . 195 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 6 6 VAL CG1 C 13 21.3 . . 1 . . . . . . . . 195 1 2 . 1 1 6 6 VAL CG2 C 13 25.9 . . 1 . . . . . . . . 195 1 3 . 1 1 6 6 VAL HG11 H 1 1.15 . . 1 . . . . . . . . 195 1 4 . 1 1 6 6 VAL HG12 H 1 1.15 . . 1 . . . . . . . . 195 1 5 . 1 1 6 6 VAL HG13 H 1 1.15 . . 1 . . . . . . . . 195 1 6 . 1 1 6 6 VAL HG21 H 1 1.16 . . 1 . . . . . . . . 195 1 7 . 1 1 6 6 VAL HG22 H 1 1.16 . . 1 . . . . . . . . 195 1 8 . 1 1 6 6 VAL HG23 H 1 1.16 . . 1 . . . . . . . . 195 1 9 . 1 1 13 13 LEU CD1 C 13 26.2 . . 1 . . . . . . . . 195 1 10 . 1 1 13 13 LEU CD2 C 13 22.9 . . 1 . . . . . . . . 195 1 11 . 1 1 13 13 LEU HD11 H 1 1.02 . . 1 . . . . . . . . 195 1 12 . 1 1 13 13 LEU HD12 H 1 1.02 . . 1 . . . . . . . . 195 1 13 . 1 1 13 13 LEU HD13 H 1 1.02 . . 1 . . . . . . . . 195 1 14 . 1 1 13 13 LEU HD21 H 1 .96 . . 1 . . . . . . . . 195 1 15 . 1 1 13 13 LEU HD22 H 1 .96 . . 1 . . . . . . . . 195 1 16 . 1 1 13 13 LEU HD23 H 1 .96 . . 1 . . . . . . . . 195 1 17 . 1 1 15 15 LEU CD1 C 13 26.6 . . 1 . . . . . . . . 195 1 18 . 1 1 15 15 LEU CD2 C 13 23.3 . . 1 . . . . . . . . 195 1 19 . 1 1 15 15 LEU HD11 H 1 .85 . . 1 . . . . . . . . 195 1 20 . 1 1 15 15 LEU HD12 H 1 .85 . . 1 . . . . . . . . 195 1 21 . 1 1 15 15 LEU HD13 H 1 .85 . . 1 . . . . . . . . 195 1 22 . 1 1 15 15 LEU HD21 H 1 .83 . . 1 . . . . . . . . 195 1 23 . 1 1 15 15 LEU HD22 H 1 .83 . . 1 . . . . . . . . 195 1 24 . 1 1 15 15 LEU HD23 H 1 .83 . . 1 . . . . . . . . 195 1 25 . 1 1 20 20 LEU CD1 C 13 23.5 . . 1 . . . . . . . . 195 1 26 . 1 1 20 20 LEU CD2 C 13 26.9 . . 1 . . . . . . . . 195 1 27 . 1 1 20 20 LEU HD11 H 1 .89 . . 1 . . . . . . . . 195 1 28 . 1 1 20 20 LEU HD12 H 1 .89 . . 1 . . . . . . . . 195 1 29 . 1 1 20 20 LEU HD13 H 1 .89 . . 1 . . . . . . . . 195 1 30 . 1 1 20 20 LEU HD21 H 1 .95 . . 1 . . . . . . . . 195 1 31 . 1 1 20 20 LEU HD22 H 1 .95 . . 1 . . . . . . . . 195 1 32 . 1 1 20 20 LEU HD23 H 1 .95 . . 1 . . . . . . . . 195 1 33 . 1 1 24 24 VAL CG1 C 13 22.6 . . 1 . . . . . . . . 195 1 34 . 1 1 24 24 VAL CG2 C 13 24.1 . . 1 . . . . . . . . 195 1 35 . 1 1 24 24 VAL HG11 H 1 .75 . . 1 . . . . . . . . 195 1 36 . 1 1 24 24 VAL HG12 H 1 .75 . . 1 . . . . . . . . 195 1 37 . 1 1 24 24 VAL HG13 H 1 .75 . . 1 . . . . . . . . 195 1 38 . 1 1 24 24 VAL HG21 H 1 .88 . . 1 . . . . . . . . 195 1 39 . 1 1 24 24 VAL HG22 H 1 .88 . . 1 . . . . . . . . 195 1 40 . 1 1 24 24 VAL HG23 H 1 .88 . . 1 . . . . . . . . 195 1 41 . 1 1 34 34 LEU CD1 C 13 24.8 . . 1 . . . . . . . . 195 1 42 . 1 1 34 34 LEU CD2 C 13 28.3 . . 1 . . . . . . . . 195 1 43 . 1 1 34 34 LEU HD11 H 1 .94 . . 1 . . . . . . . . 195 1 44 . 1 1 34 34 LEU HD12 H 1 .94 . . 1 . . . . . . . . 195 1 45 . 1 1 34 34 LEU HD13 H 1 .94 . . 1 . . . . . . . . 195 1 46 . 1 1 34 34 LEU HD21 H 1 1.07 . . 1 . . . . . . . . 195 1 47 . 1 1 34 34 LEU HD22 H 1 1.07 . . 1 . . . . . . . . 195 1 48 . 1 1 34 34 LEU HD23 H 1 1.07 . . 1 . . . . . . . . 195 1 49 . 1 1 45 45 LEU CD1 C 13 25.7 . . 1 . . . . . . . . 195 1 50 . 1 1 45 45 LEU CD2 C 13 25.4 . . 1 . . . . . . . . 195 1 51 . 1 1 45 45 LEU HD11 H 1 .98 . . 1 . . . . . . . . 195 1 52 . 1 1 45 45 LEU HD12 H 1 .98 . . 1 . . . . . . . . 195 1 53 . 1 1 45 45 LEU HD13 H 1 .98 . . 1 . . . . . . . . 195 1 54 . 1 1 45 45 LEU HD21 H 1 .92 . . 1 . . . . . . . . 195 1 55 . 1 1 45 45 LEU HD22 H 1 .92 . . 1 . . . . . . . . 195 1 56 . 1 1 45 45 LEU HD23 H 1 .92 . . 1 . . . . . . . . 195 1 57 . 1 1 48 48 LEU CD1 C 13 25.1 . . 1 . . . . . . . . 195 1 58 . 1 1 48 48 LEU CD2 C 13 27.7 . . 1 . . . . . . . . 195 1 59 . 1 1 48 48 LEU HD11 H 1 1.05 . . 1 . . . . . . . . 195 1 60 . 1 1 48 48 LEU HD12 H 1 1.05 . . 1 . . . . . . . . 195 1 61 . 1 1 48 48 LEU HD13 H 1 1.05 . . 1 . . . . . . . . 195 1 62 . 1 1 48 48 LEU HD21 H 1 1.05 . . 1 . . . . . . . . 195 1 63 . 1 1 48 48 LEU HD22 H 1 1.05 . . 1 . . . . . . . . 195 1 64 . 1 1 48 48 LEU HD23 H 1 1.05 . . 1 . . . . . . . . 195 1 65 . 1 1 52 52 LEU CD1 C 13 27.3 . . 1 . . . . . . . . 195 1 66 . 1 1 52 52 LEU CD2 C 13 22.6 . . 1 . . . . . . . . 195 1 67 . 1 1 52 52 LEU HD11 H 1 1.05 . . 1 . . . . . . . . 195 1 68 . 1 1 52 52 LEU HD12 H 1 1.05 . . 1 . . . . . . . . 195 1 69 . 1 1 52 52 LEU HD13 H 1 1.05 . . 1 . . . . . . . . 195 1 70 . 1 1 52 52 LEU HD21 H 1 .85 . . 1 . . . . . . . . 195 1 71 . 1 1 52 52 LEU HD22 H 1 .85 . . 1 . . . . . . . . 195 1 72 . 1 1 52 52 LEU HD23 H 1 .85 . . 1 . . . . . . . . 195 1 73 . 1 1 54 54 VAL CG1 C 13 21.3 . . 1 . . . . . . . . 195 1 74 . 1 1 54 54 VAL CG2 C 13 21.2 . . 1 . . . . . . . . 195 1 75 . 1 1 54 54 VAL HG11 H 1 .46 . . 1 . . . . . . . . 195 1 76 . 1 1 54 54 VAL HG12 H 1 .46 . . 1 . . . . . . . . 195 1 77 . 1 1 54 54 VAL HG13 H 1 .46 . . 1 . . . . . . . . 195 1 78 . 1 1 54 54 VAL HG21 H 1 1.04 . . 1 . . . . . . . . 195 1 79 . 1 1 54 54 VAL HG22 H 1 1.04 . . 1 . . . . . . . . 195 1 80 . 1 1 54 54 VAL HG23 H 1 1.04 . . 1 . . . . . . . . 195 1 81 . 1 1 56 56 VAL CG1 C 13 22.1 . . 1 . . . . . . . . 195 1 82 . 1 1 56 56 VAL CG2 C 13 23.6 . . 1 . . . . . . . . 195 1 83 . 1 1 56 56 VAL HG11 H 1 1.02 . . 1 . . . . . . . . 195 1 84 . 1 1 56 56 VAL HG12 H 1 1.02 . . 1 . . . . . . . . 195 1 85 . 1 1 56 56 VAL HG13 H 1 1.02 . . 1 . . . . . . . . 195 1 86 . 1 1 56 56 VAL HG21 H 1 1.02 . . 1 . . . . . . . . 195 1 87 . 1 1 56 56 VAL HG22 H 1 1.02 . . 1 . . . . . . . . 195 1 88 . 1 1 56 56 VAL HG23 H 1 1.02 . . 1 . . . . . . . . 195 1 89 . 1 1 59 59 LEU CD1 C 13 26.4 . . 1 . . . . . . . . 195 1 90 . 1 1 59 59 LEU CD2 C 13 24.6 . . 1 . . . . . . . . 195 1 91 . 1 1 59 59 LEU HD11 H 1 .94 . . 1 . . . . . . . . 195 1 92 . 1 1 59 59 LEU HD12 H 1 .94 . . 1 . . . . . . . . 195 1 93 . 1 1 59 59 LEU HD13 H 1 .94 . . 1 . . . . . . . . 195 1 94 . 1 1 59 59 LEU HD21 H 1 1 . . 1 . . . . . . . . 195 1 95 . 1 1 59 59 LEU HD22 H 1 1 . . 1 . . . . . . . . 195 1 96 . 1 1 59 59 LEU HD23 H 1 1 . . 1 . . . . . . . . 195 1 97 . 1 1 60 60 LEU CD1 C 13 25.6 . . 1 . . . . . . . . 195 1 98 . 1 1 60 60 LEU CD2 C 13 23.3 . . 1 . . . . . . . . 195 1 99 . 1 1 60 60 LEU HD11 H 1 .89 . . 1 . . . . . . . . 195 1 100 . 1 1 60 60 LEU HD12 H 1 .89 . . 1 . . . . . . . . 195 1 101 . 1 1 60 60 LEU HD13 H 1 .89 . . 1 . . . . . . . . 195 1 102 . 1 1 60 60 LEU HD21 H 1 .87 . . 1 . . . . . . . . 195 1 103 . 1 1 60 60 LEU HD22 H 1 .87 . . 1 . . . . . . . . 195 1 104 . 1 1 60 60 LEU HD23 H 1 .87 . . 1 . . . . . . . . 195 1 105 . 1 1 68 68 VAL CG1 C 13 21.4 . . 1 . . . . . . . . 195 1 106 . 1 1 68 68 VAL CG2 C 13 21.7 . . 1 . . . . . . . . 195 1 107 . 1 1 68 68 VAL HG11 H 1 .97 . . 1 . . . . . . . . 195 1 108 . 1 1 68 68 VAL HG12 H 1 .97 . . 1 . . . . . . . . 195 1 109 . 1 1 68 68 VAL HG13 H 1 .97 . . 1 . . . . . . . . 195 1 110 . 1 1 68 68 VAL HG21 H 1 .97 . . 1 . . . . . . . . 195 1 111 . 1 1 68 68 VAL HG22 H 1 .97 . . 1 . . . . . . . . 195 1 112 . 1 1 68 68 VAL HG23 H 1 .97 . . 1 . . . . . . . . 195 1 stop_ save_