################################### # 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 20102 _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-13C HSQC' . . . 20102 1 2 '2D 1H-1H NOESY' . . . 20102 1 3 '2D DQF-COSY' . . . 20102 1 4 '2D 1H-1H TOCSY' . . . 20102 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 ASP HA H 1 4.024 0.002 . 1 . . . . 1 ASP HA . 20102 1 2 . 1 1 1 1 ASP HB2 H 1 2.945 0.002 . 2 . . . . 1 ASP HB2 . 20102 1 3 . 1 1 1 1 ASP HB3 H 1 2.886 0.002 . 2 . . . . 1 ASP HB3 . 20102 1 4 . 1 1 2 2 GLY HA2 H 1 2.886 0.002 . 2 . . . . 2 GLY HA . 20102 1 5 . 1 1 3 3 ILE HA H 1 4.215 0.002 . 1 . . . . 3 ILE HA . 20102 1 6 . 1 1 3 3 ILE HB H 1 1.869 0.002 . 1 . . . . 3 ILE HB . 20102 1 7 . 1 1 4 4 SER H H 1 8.222 0.002 . 1 . . . . 4 SER H . 20102 1 8 . 1 1 4 4 SER HA H 1 4.512 0.002 . 1 . . . . 4 SER HA . 20102 1 9 . 1 1 4 4 SER HB2 H 1 3.975 0.002 . 2 . . . . 4 SER HB2 . 20102 1 10 . 1 1 4 4 SER HB3 H 1 3.888 0.002 . 2 . . . . 4 SER HB3 . 20102 1 11 . 1 1 5 5 TRP H H 1 8.180 0.002 . 1 . . . . 5 TRP H . 20102 1 12 . 1 1 5 5 TRP HA H 1 4.638 0.002 . 1 . . . . 5 TRP HA . 20102 1 13 . 1 1 5 5 TRP HB2 H 1 3.472 0.002 . 2 . . . . 5 TRP HB2 . 20102 1 14 . 1 1 5 5 TRP HB3 H 1 3.350 0.002 . 2 . . . . 5 TRP HB3 . 20102 1 15 . 1 1 5 5 TRP HD1 H 1 7.334 0.002 . 1 . . . . 5 TRP HD1 . 20102 1 16 . 1 1 5 5 TRP HE3 H 1 7.446 0.002 . 1 . . . . 5 TRP HE3 . 20102 1 17 . 1 1 5 5 TRP HH2 H 1 7.116 0.002 . 1 . . . . 5 TRP HH2 . 20102 1 18 . 1 1 5 5 TRP HZ2 H 1 7.365 0.002 . 1 . . . . 5 TRP HZ2 . 20102 1 19 . 1 1 5 5 TRP HZ3 H 1 6.988 0.002 . 1 . . . . 5 TRP HZ3 . 20102 1 20 . 1 1 6 6 PRO HA H 1 4.023 0.002 . 1 . . . . 6 PRO HA . 20102 1 21 . 1 1 6 6 PRO HB2 H 1 2.057 0.002 . 2 . . . . 6 PRO HB2 . 20102 1 22 . 1 1 6 6 PRO HB3 H 1 1.455 0.002 . 2 . . . . 6 PRO HB3 . 20102 1 23 . 1 1 6 6 PRO HD2 H 1 3.505 0.002 . 2 . . . . 6 PRO HD2 . 20102 1 24 . 1 1 6 6 PRO HD3 H 1 3.107 0.002 . 2 . . . . 6 PRO HD3 . 20102 1 25 . 1 1 6 6 PRO HG2 H 1 1.763 0.002 . 2 . . . . 6 PRO HG2 . 20102 1 26 . 1 1 6 6 PRO HG3 H 1 1.084 0.002 . 2 . . . . 6 PRO HG3 . 20102 1 27 . 1 1 7 7 PHE H H 1 7.359 0.002 . 1 . . . . 7 PHE H . 20102 1 28 . 1 1 7 7 PHE HA H 1 4.138 0.002 . 1 . . . . 7 PHE HA . 20102 1 29 . 1 1 7 7 PHE HB2 H 1 3.205 0.002 . 2 . . . . 7 PHE HB2 . 20102 1 30 . 1 1 7 7 PHE HB3 H 1 3.129 0.002 . 2 . . . . 7 PHE HB3 . 20102 1 31 . 1 1 7 7 PHE HD1 H 1 7.170 0.002 . 3 . . . . 7 PHE HD . 20102 1 32 . 1 1 7 7 PHE HD2 H 1 7.170 0.002 . 3 . . . . 7 PHE HD . 20102 1 33 . 1 1 8 8 VAL H H 1 7.865 0.002 . 1 . . . . 8 VAL H . 20102 1 34 . 1 1 8 8 VAL HA H 1 3.533 0.002 . 1 . . . . 8 VAL HA . 20102 1 35 . 1 1 8 8 VAL HB H 1 2.265 0.002 . 1 . . . . 8 VAL HB . 20102 1 36 . 1 1 8 8 VAL HG11 H 1 1.091 0.002 . 2 . . . . 8 VAL HG1 . 20102 1 37 . 1 1 8 8 VAL HG12 H 1 1.091 0.002 . 2 . . . . 8 VAL HG1 . 20102 1 38 . 1 1 8 8 VAL HG13 H 1 1.091 0.002 . 2 . . . . 8 VAL HG1 . 20102 1 39 . 1 1 8 8 VAL HG21 H 1 0.982 0.002 . 2 . . . . 8 VAL HG2 . 20102 1 40 . 1 1 8 8 VAL HG22 H 1 0.982 0.002 . 2 . . . . 8 VAL HG2 . 20102 1 41 . 1 1 8 8 VAL HG23 H 1 0.982 0.002 . 2 . . . . 8 VAL HG2 . 20102 1 42 . 1 1 9 9 LEU H H 1 7.862 0.002 . 1 . . . . 9 LEU H . 20102 1 43 . 1 1 9 9 LEU HA H 1 4.020 0.002 . 1 . . . . 9 LEU HA . 20102 1 44 . 1 1 9 9 LEU HB2 H 1 1.800 0.002 . 2 . . . . 9 LEU HB2 . 20102 1 45 . 1 1 9 9 LEU HB3 H 1 1.538 0.002 . 2 . . . . 9 LEU HB3 . 20102 1 46 . 1 1 9 9 LEU HD11 H 1 0.926 0.002 . 2 . . . . 9 LEU HD1 . 20102 1 47 . 1 1 9 9 LEU HD12 H 1 0.926 0.002 . 2 . . . . 9 LEU HD1 . 20102 1 48 . 1 1 9 9 LEU HD13 H 1 0.926 0.002 . 2 . . . . 9 LEU HD1 . 20102 1 49 . 1 1 9 9 LEU HD21 H 1 0.885 0.002 . 2 . . . . 9 LEU HD2 . 20102 1 50 . 1 1 9 9 LEU HD22 H 1 0.885 0.002 . 2 . . . . 9 LEU HD2 . 20102 1 51 . 1 1 9 9 LEU HD23 H 1 0.885 0.002 . 2 . . . . 9 LEU HD2 . 20102 1 52 . 1 1 10 10 LEU H H 1 7.505 0.002 . 1 . . . . 10 LEU H . 20102 1 53 . 1 1 10 10 LEU HA H 1 4.224 0.002 . 1 . . . . 10 LEU HA . 20102 1 54 . 1 1 10 10 LEU HB2 H 1 1.832 0.002 . 2 . . . . 10 LEU HB2 . 20102 1 55 . 1 1 10 10 LEU HB3 H 1 1.643 0.002 . 2 . . . . 10 LEU HB3 . 20102 1 56 . 1 1 11 11 ILE H H 1 7.601 0.002 . 1 . . . . 11 ILE H . 20102 1 57 . 1 1 11 11 ILE HA H 1 4.234 0.002 . 1 . . . . 11 ILE HA . 20102 1 58 . 1 1 11 11 ILE HB H 1 1.851 0.002 . 1 . . . . 11 ILE HB . 20102 1 59 . 1 1 11 11 ILE HD11 H 1 0.812 0.002 . 1 . . . . 11 ILE HD1 . 20102 1 60 . 1 1 11 11 ILE HD12 H 1 0.812 0.002 . 1 . . . . 11 ILE HD1 . 20102 1 61 . 1 1 11 11 ILE HD13 H 1 0.812 0.002 . 1 . . . . 11 ILE HD1 . 20102 1 62 . 1 1 11 11 ILE HG12 H 1 1.448 0.002 . 2 . . . . 11 ILE HG12 . 20102 1 63 . 1 1 11 11 ILE HG13 H 1 1.328 0.002 . 2 . . . . 11 ILE HG13 . 20102 1 64 . 1 1 11 11 ILE HG21 H 1 0.847 0.002 . 1 . . . . 11 ILE HG2 . 20102 1 65 . 1 1 11 11 ILE HG22 H 1 0.847 0.002 . 1 . . . . 11 ILE HG2 . 20102 1 66 . 1 1 11 11 ILE HG23 H 1 0.847 0.002 . 1 . . . . 11 ILE HG2 . 20102 1 67 . 1 1 12 12 MET H H 1 8.027 0.002 . 1 . . . . 12 MET H . 20102 1 68 . 1 1 12 12 MET HA H 1 4.403 0.002 . 1 . . . . 12 MET HA . 20102 1 69 . 1 1 12 12 MET HB2 H 1 2.356 0.002 . 2 . . . . 12 MET HB2 . 20102 1 70 . 1 1 12 12 MET HB3 H 1 2.091 0.002 . 2 . . . . 12 MET HB3 . 20102 1 71 . 1 1 12 12 MET HG2 H 1 2.628 0.002 . 2 . . . . 12 MET HG . 20102 1 72 . 1 1 12 12 MET HG3 H 1 2.628 0.002 . 2 . . . . 12 MET HG . 20102 1 73 . 1 1 13 13 PRO HA H 1 4.189 0.002 . 1 . . . . 13 PRO HA . 20102 1 74 . 1 1 13 13 PRO HB2 H 1 2.336 0.002 . 2 . . . . 13 PRO HB2 . 20102 1 75 . 1 1 13 13 PRO HB3 H 1 1.753 0.002 . 2 . . . . 13 PRO HB3 . 20102 1 76 . 1 1 13 13 PRO HD2 H 1 3.764 0.002 . 2 . . . . 13 PRO HD2 . 20102 1 77 . 1 1 13 13 PRO HD3 H 1 3.549 0.002 . 2 . . . . 13 PRO HD3 . 20102 1 78 . 1 1 13 13 PRO HG2 H 1 2.213 0.002 . 2 . . . . 13 PRO HG2 . 20102 1 79 . 1 1 13 13 PRO HG3 H 1 1.932 0.002 . 2 . . . . 13 PRO HG3 . 20102 1 80 . 1 1 14 14 LEU H H 1 7.241 0.002 . 1 . . . . 14 LEU H . 20102 1 81 . 1 1 14 14 LEU HA H 1 4.243 0.002 . 1 . . . . 14 LEU HA . 20102 1 82 . 1 1 14 14 LEU HB2 H 1 1.877 0.002 . 2 . . . . 14 LEU HB2 . 20102 1 83 . 1 1 14 14 LEU HB3 H 1 1.759 0.002 . 2 . . . . 14 LEU HB3 . 20102 1 84 . 1 1 15 15 VAL H H 1 7.862 0.002 . 1 . . . . 15 VAL H . 20102 1 85 . 1 1 15 15 VAL HA H 1 3.643 0.002 . 1 . . . . 15 VAL HA . 20102 1 86 . 1 1 15 15 VAL HB H 1 2.406 0.002 . 1 . . . . 15 VAL HB . 20102 1 87 . 1 1 15 15 VAL HG11 H 1 1.116 0.002 . 2 . . . . 15 VAL HG1 . 20102 1 88 . 1 1 15 15 VAL HG12 H 1 1.116 0.002 . 2 . . . . 15 VAL HG1 . 20102 1 89 . 1 1 15 15 VAL HG13 H 1 1.116 0.002 . 2 . . . . 15 VAL HG1 . 20102 1 90 . 1 1 15 15 VAL HG21 H 1 1.008 0.002 . 2 . . . . 15 VAL HG2 . 20102 1 91 . 1 1 15 15 VAL HG22 H 1 1.008 0.002 . 2 . . . . 15 VAL HG2 . 20102 1 92 . 1 1 15 15 VAL HG23 H 1 1.008 0.002 . 2 . . . . 15 VAL HG2 . 20102 1 93 . 1 1 16 16 ILE H H 1 8.237 0.002 . 1 . . . . 16 ILE H . 20102 1 94 . 1 1 16 16 ILE HA H 1 3.669 0.002 . 1 . . . . 16 ILE HA . 20102 1 95 . 1 1 16 16 ILE HB H 1 1.903 0.002 . 1 . . . . 16 ILE HB . 20102 1 96 . 1 1 16 16 ILE HD11 H 1 0.811 0.002 . 1 . . . . 16 ILE HD1 . 20102 1 97 . 1 1 16 16 ILE HD12 H 1 0.811 0.002 . 1 . . . . 16 ILE HD1 . 20102 1 98 . 1 1 16 16 ILE HD13 H 1 0.811 0.002 . 1 . . . . 16 ILE HD1 . 20102 1 99 . 1 1 16 16 ILE HG12 H 1 1.698 0.002 . 2 . . . . 16 ILE HG12 . 20102 1 100 . 1 1 16 16 ILE HG13 H 1 1.168 0.002 . 2 . . . . 16 ILE HG13 . 20102 1 101 . 1 1 16 16 ILE HG21 H 1 0.891 0.002 . 1 . . . . 16 ILE HG2 . 20102 1 102 . 1 1 16 16 ILE HG22 H 1 0.891 0.002 . 1 . . . . 16 ILE HG2 . 20102 1 103 . 1 1 16 16 ILE HG23 H 1 0.891 0.002 . 1 . . . . 16 ILE HG2 . 20102 1 104 . 1 1 17 17 TRP H H 1 8.158 0.002 . 1 . . . . 17 TRP H . 20102 1 105 . 1 1 17 17 TRP HA H 1 4.225 0.002 . 1 . . . . 17 TRP HA . 20102 1 106 . 1 1 17 17 TRP HB2 H 1 3.561 0.002 . 2 . . . . 17 TRP HB2 . 20102 1 107 . 1 1 17 17 TRP HB3 H 1 3.397 0.002 . 2 . . . . 17 TRP HB3 . 20102 1 108 . 1 1 17 17 TRP HD1 H 1 7.063 0.002 . 1 . . . . 17 TRP HD1 . 20102 1 109 . 1 1 17 17 TRP HE3 H 1 7.538 0.002 . 1 . . . . 17 TRP HE3 . 20102 1 110 . 1 1 17 17 TRP HH2 H 1 7.046 0.002 . 1 . . . . 17 TRP HH2 . 20102 1 111 . 1 1 17 17 TRP HZ2 H 1 7.288 0.002 . 1 . . . . 17 TRP HZ2 . 20102 1 112 . 1 1 17 17 TRP HZ3 H 1 6.955 0.002 . 1 . . . . 17 TRP HZ3 . 20102 1 113 . 1 1 18 18 VAL H H 1 8.459 0.002 . 1 . . . . 18 VAL H . 20102 1 114 . 1 1 18 18 VAL HA H 1 3.413 0.002 . 1 . . . . 18 VAL HA . 20102 1 115 . 1 1 18 18 VAL HB H 1 2.041 0.002 . 1 . . . . 18 VAL HB . 20102 1 116 . 1 1 18 18 VAL HG11 H 1 0.453 0.002 . 2 . . . . 18 VAL HG . 20102 1 117 . 1 1 18 18 VAL HG12 H 1 0.453 0.002 . 2 . . . . 18 VAL HG . 20102 1 118 . 1 1 18 18 VAL HG13 H 1 0.453 0.002 . 2 . . . . 18 VAL HG . 20102 1 119 . 1 1 18 18 VAL HG21 H 1 1.087 0.002 . 2 . . . . 18 VAL HG . 20102 1 120 . 1 1 18 18 VAL HG22 H 1 1.087 0.002 . 2 . . . . 18 VAL HG . 20102 1 121 . 1 1 18 18 VAL HG23 H 1 1.087 0.002 . 2 . . . . 18 VAL HG . 20102 1 122 . 1 1 19 19 TYR H H 1 7.977 0.002 . 1 . . . . 19 TYR H . 20102 1 123 . 1 1 19 19 TYR HA H 1 4.430 0.002 . 1 . . . . 19 TYR HA . 20102 1 124 . 1 1 19 19 TYR HB2 H 1 2.826 0.002 . 2 . . . . 19 TYR HB2 . 20102 1 125 . 1 1 19 19 TYR HB3 H 1 3.263 0.002 . 2 . . . . 19 TYR HB3 . 20102 1 126 . 1 1 19 19 TYR HD1 H 1 7.282 0.002 . 3 . . . . 19 TYR HD . 20102 1 127 . 1 1 19 19 TYR HD2 H 1 7.282 0.002 . 3 . . . . 19 TYR HD . 20102 1 128 . 1 1 19 19 TYR HE1 H 1 6.665 0.002 . 3 . . . . 19 TYR HE . 20102 1 129 . 1 1 19 19 TYR HE2 H 1 6.665 0.002 . 3 . . . . 19 TYR HE . 20102 1 130 . 1 1 20 20 SER H H 1 8.132 0.002 . 1 . . . . 20 SER H . 20102 1 131 . 1 1 20 20 SER HA H 1 4.447 0.002 . 1 . . . . 20 SER HA . 20102 1 132 . 1 1 20 20 SER HB2 H 1 3.990 0.002 . 2 . . . . 20 SER HB . 20102 1 133 . 1 1 20 20 SER HB3 H 1 3.990 0.002 . 2 . . . . 20 SER HB . 20102 1 stop_ save_