################################### # 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 2262 _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 . 2262 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 CYS HA H 1 4.33 .01 . 1 . . . . . . . . 2262 1 2 . 1 1 1 1 CYS HB2 H 1 3.31 .01 . 1 . . . . . . . . 2262 1 3 . 1 1 1 1 CYS HB3 H 1 3.31 .01 . 1 . . . . . . . . 2262 1 4 . 1 1 2 2 SER H H 1 8.79 .01 . 1 . . . . . . . . 2262 1 5 . 1 1 2 2 SER HA H 1 4.67 .01 . 1 . . . . . . . . 2262 1 6 . 1 1 2 2 SER HB2 H 1 3.82 .01 . 2 . . . . . . . . 2262 1 7 . 1 1 2 2 SER HB3 H 1 3.81 .01 . 2 . . . . . . . . 2262 1 8 . 1 1 3 3 CYS H H 1 8.125 .01 . 1 . . . . . . . . 2262 1 9 . 1 1 3 3 CYS HA H 1 5.055 .01 . 1 . . . . . . . . 2262 1 10 . 1 1 3 3 CYS HB2 H 1 3.215 .01 . 2 . . . . . . . . 2262 1 11 . 1 1 3 3 CYS HB3 H 1 2.56 .01 . 2 . . . . . . . . 2262 1 12 . 1 1 4 4 SER H H 1 8.945 .01 . 1 . . . . . . . . 2262 1 13 . 1 1 4 4 SER HA H 1 4.31 .01 . 1 . . . . . . . . 2262 1 14 . 1 1 4 4 SER HB2 H 1 3.95 .01 . 2 . . . . . . . . 2262 1 15 . 1 1 4 4 SER HB3 H 1 3.895 .01 . 2 . . . . . . . . 2262 1 16 . 1 1 5 5 SER H H 1 7.65 .01 . 1 . . . . . . . . 2262 1 17 . 1 1 5 5 SER HA H 1 4.54 .01 . 1 . . . . . . . . 2262 1 18 . 1 1 5 5 SER HB2 H 1 3.955 .01 . 2 . . . . . . . . 2262 1 19 . 1 1 5 5 SER HB3 H 1 3.66 .01 . 2 . . . . . . . . 2262 1 20 . 1 1 6 6 LEU H H 1 8.555 .01 . 1 . . . . . . . . 2262 1 21 . 1 1 6 6 LEU HA H 1 4.14 .01 . 1 . . . . . . . . 2262 1 22 . 1 1 6 6 LEU HB2 H 1 1.61 .01 . 2 . . . . . . . . 2262 1 23 . 1 1 6 6 LEU HB3 H 1 1.65 .01 . 2 . . . . . . . . 2262 1 24 . 1 1 6 6 LEU HG H 1 1.68 .01 . 1 . . . . . . . . 2262 1 25 . 1 1 6 6 LEU HD11 H 1 .82 .01 . 2 . . . . . . . . 2262 1 26 . 1 1 6 6 LEU HD12 H 1 .82 .01 . 2 . . . . . . . . 2262 1 27 . 1 1 6 6 LEU HD13 H 1 .82 .01 . 2 . . . . . . . . 2262 1 28 . 1 1 6 6 LEU HD21 H 1 .91 .01 . 2 . . . . . . . . 2262 1 29 . 1 1 6 6 LEU HD22 H 1 .91 .01 . 2 . . . . . . . . 2262 1 30 . 1 1 6 6 LEU HD23 H 1 .91 .01 . 2 . . . . . . . . 2262 1 31 . 1 1 7 7 MET H H 1 7.995 .01 . 1 . . . . . . . . 2262 1 32 . 1 1 7 7 MET HA H 1 4.4 .01 . 1 . . . . . . . . 2262 1 33 . 1 1 7 7 MET HB2 H 1 1.91 .01 . 2 . . . . . . . . 2262 1 34 . 1 1 7 7 MET HB3 H 1 2.175 .01 . 2 . . . . . . . . 2262 1 35 . 1 1 7 7 MET HG2 H 1 2.45 .01 . 2 . . . . . . . . 2262 1 36 . 1 1 7 7 MET HG3 H 1 2.61 .01 . 2 . . . . . . . . 2262 1 37 . 1 1 7 7 MET HE1 H 1 2.08 .01 . 1 . . . . . . . . 2262 1 38 . 1 1 7 7 MET HE2 H 1 2.08 .01 . 1 . . . . . . . . 2262 1 39 . 1 1 7 7 MET HE3 H 1 2.08 .01 . 1 . . . . . . . . 2262 1 40 . 1 1 8 8 ASP H H 1 7.375 .01 . 1 . . . . . . . . 2262 1 41 . 1 1 8 8 ASP HA H 1 4.685 .01 . 1 . . . . . . . . 2262 1 42 . 1 1 8 8 ASP HB2 H 1 2.78 .01 . 2 . . . . . . . . 2262 1 43 . 1 1 8 8 ASP HB3 H 1 3.18 .01 . 2 . . . . . . . . 2262 1 44 . 1 1 9 9 LYS H H 1 8.22 .01 . 1 . . . . . . . . 2262 1 45 . 1 1 9 9 LYS HA H 1 3.885 .01 . 1 . . . . . . . . 2262 1 46 . 1 1 9 9 LYS HB2 H 1 1.82 .01 . 2 . . . . . . . . 2262 1 47 . 1 1 9 9 LYS HB3 H 1 1.85 .01 . 2 . . . . . . . . 2262 1 48 . 1 1 9 9 LYS HG2 H 1 1.43 .01 . 2 . . . . . . . . 2262 1 49 . 1 1 9 9 LYS HG3 H 1 1.53 .01 . 2 . . . . . . . . 2262 1 50 . 1 1 9 9 LYS HD2 H 1 1.64 .01 . 2 . . . . . . . . 2262 1 51 . 1 1 9 9 LYS HD3 H 1 1.68 .01 . 2 . . . . . . . . 2262 1 52 . 1 1 9 9 LYS HE2 H 1 2.95 .01 . 2 . . . . . . . . 2262 1 53 . 1 1 9 9 LYS HE3 H 1 2.98 .01 . 2 . . . . . . . . 2262 1 54 . 1 1 10 10 GLU H H 1 8.34 .01 . 1 . . . . . . . . 2262 1 55 . 1 1 10 10 GLU HA H 1 4.15 .01 . 1 . . . . . . . . 2262 1 56 . 1 1 10 10 GLU HB2 H 1 2.145 .01 . 1 . . . . . . . . 2262 1 57 . 1 1 10 10 GLU HB3 H 1 2.145 .01 . 1 . . . . . . . . 2262 1 58 . 1 1 10 10 GLU HG2 H 1 2.49 .01 . 1 . . . . . . . . 2262 1 59 . 1 1 10 10 GLU HG3 H 1 2.49 .01 . 1 . . . . . . . . 2262 1 60 . 1 1 11 11 CYS H H 1 7.59 .01 . 1 . . . . . . . . 2262 1 61 . 1 1 11 11 CYS HA H 1 4.25 .01 . 1 . . . . . . . . 2262 1 62 . 1 1 11 11 CYS HB2 H 1 3.125 .01 . 2 . . . . . . . . 2262 1 63 . 1 1 11 11 CYS HB3 H 1 3.2 .01 . 2 . . . . . . . . 2262 1 64 . 1 1 12 12 VAL H H 1 8.045 .01 . 1 . . . . . . . . 2262 1 65 . 1 1 12 12 VAL HA H 1 3.5 .01 . 1 . . . . . . . . 2262 1 66 . 1 1 12 12 VAL HB H 1 2.04 .01 . 1 . . . . . . . . 2262 1 67 . 1 1 12 12 VAL HG11 H 1 .835 .01 . 2 . . . . . . . . 2262 1 68 . 1 1 12 12 VAL HG12 H 1 .835 .01 . 2 . . . . . . . . 2262 1 69 . 1 1 12 12 VAL HG13 H 1 .835 .01 . 2 . . . . . . . . 2262 1 70 . 1 1 12 12 VAL HG21 H 1 .975 .01 . 2 . . . . . . . . 2262 1 71 . 1 1 12 12 VAL HG22 H 1 .975 .01 . 2 . . . . . . . . 2262 1 72 . 1 1 12 12 VAL HG23 H 1 .975 .01 . 2 . . . . . . . . 2262 1 73 . 1 1 13 13 TYR H H 1 7.805 .01 . 1 . . . . . . . . 2262 1 74 . 1 1 13 13 TYR HA H 1 4.235 .01 . 1 . . . . . . . . 2262 1 75 . 1 1 13 13 TYR HB2 H 1 2.95 .01 . 2 . . . . . . . . 2262 1 76 . 1 1 13 13 TYR HB3 H 1 2.97 .01 . 2 . . . . . . . . 2262 1 77 . 1 1 13 13 TYR HD1 H 1 6.84 .01 . 1 . . . . . . . . 2262 1 78 . 1 1 13 13 TYR HD2 H 1 6.84 .01 . 1 . . . . . . . . 2262 1 79 . 1 1 13 13 TYR HE1 H 1 6.66 .01 . 1 . . . . . . . . 2262 1 80 . 1 1 13 13 TYR HE2 H 1 6.66 .01 . 1 . . . . . . . . 2262 1 81 . 1 1 14 14 PHE H H 1 8.19 .01 . 1 . . . . . . . . 2262 1 82 . 1 1 14 14 PHE HA H 1 4.195 .01 . 1 . . . . . . . . 2262 1 83 . 1 1 14 14 PHE HB2 H 1 3.17 .01 . 2 . . . . . . . . 2262 1 84 . 1 1 14 14 PHE HB3 H 1 3.2 .01 . 2 . . . . . . . . 2262 1 85 . 1 1 14 14 PHE HD1 H 1 7.325 .01 . 1 . . . . . . . . 2262 1 86 . 1 1 14 14 PHE HD2 H 1 7.325 .01 . 1 . . . . . . . . 2262 1 87 . 1 1 14 14 PHE HE1 H 1 7.355 .01 . 1 . . . . . . . . 2262 1 88 . 1 1 14 14 PHE HE2 H 1 7.355 .01 . 1 . . . . . . . . 2262 1 89 . 1 1 14 14 PHE HZ H 1 7.38 .01 . 1 . . . . . . . . 2262 1 90 . 1 1 15 15 CYS H H 1 8.54 .01 . 1 . . . . . . . . 2262 1 91 . 1 1 15 15 CYS HA H 1 4.585 .01 . 1 . . . . . . . . 2262 1 92 . 1 1 15 15 CYS HB2 H 1 3.26 .01 . 2 . . . . . . . . 2262 1 93 . 1 1 15 15 CYS HB3 H 1 2.95 .01 . 2 . . . . . . . . 2262 1 94 . 1 1 16 16 HIS H H 1 7.895 .01 . 1 . . . . . . . . 2262 1 95 . 1 1 16 16 HIS HA H 1 4.45 .01 . 1 . . . . . . . . 2262 1 96 . 1 1 16 16 HIS HB2 H 1 3.3 .01 . 2 . . . . . . . . 2262 1 97 . 1 1 16 16 HIS HB3 H 1 3.33 .01 . 2 . . . . . . . . 2262 1 98 . 1 1 16 16 HIS HD2 H 1 7.25 .01 . 1 . . . . . . . . 2262 1 99 . 1 1 16 16 HIS HE1 H 1 8.58 .01 . 1 . . . . . . . . 2262 1 100 . 1 1 17 17 LEU H H 1 7.885 .01 . 1 . . . . . . . . 2262 1 101 . 1 1 17 17 LEU HA H 1 4.25 .01 . 1 . . . . . . . . 2262 1 102 . 1 1 17 17 LEU HB2 H 1 1.54 .01 . 2 . . . . . . . . 2262 1 103 . 1 1 17 17 LEU HB3 H 1 1.63 .01 . 2 . . . . . . . . 2262 1 104 . 1 1 17 17 LEU HG H 1 1.52 .01 . 1 . . . . . . . . 2262 1 105 . 1 1 17 17 LEU HD11 H 1 .815 .01 . 2 . . . . . . . . 2262 1 106 . 1 1 17 17 LEU HD12 H 1 .815 .01 . 2 . . . . . . . . 2262 1 107 . 1 1 17 17 LEU HD13 H 1 .815 .01 . 2 . . . . . . . . 2262 1 108 . 1 1 17 17 LEU HD21 H 1 .82 .01 . 2 . . . . . . . . 2262 1 109 . 1 1 17 17 LEU HD22 H 1 .82 .01 . 2 . . . . . . . . 2262 1 110 . 1 1 17 17 LEU HD23 H 1 .82 .01 . 2 . . . . . . . . 2262 1 111 . 1 1 18 18 ASP H H 1 8.27 .01 . 1 . . . . . . . . 2262 1 112 . 1 1 18 18 ASP HA H 1 4.59 .01 . 1 . . . . . . . . 2262 1 113 . 1 1 18 18 ASP HB2 H 1 2.72 .01 . 2 . . . . . . . . 2262 1 114 . 1 1 18 18 ASP HB3 H 1 2.84 .01 . 2 . . . . . . . . 2262 1 115 . 1 1 19 19 ILE H H 1 7.665 .01 . 1 . . . . . . . . 2262 1 116 . 1 1 19 19 ILE HA H 1 4.105 .01 . 1 . . . . . . . . 2262 1 117 . 1 1 19 19 ILE HB H 1 1.705 .01 . 1 . . . . . . . . 2262 1 118 . 1 1 19 19 ILE HG12 H 1 1.005 .01 . 2 . . . . . . . . 2262 1 119 . 1 1 19 19 ILE HG13 H 1 1.335 .01 . 2 . . . . . . . . 2262 1 120 . 1 1 19 19 ILE HG21 H 1 .605 .01 . 1 . . . . . . . . 2262 1 121 . 1 1 19 19 ILE HG22 H 1 .605 .01 . 1 . . . . . . . . 2262 1 122 . 1 1 19 19 ILE HG23 H 1 .605 .01 . 1 . . . . . . . . 2262 1 123 . 1 1 19 19 ILE HD11 H 1 .78 .01 . 1 . . . . . . . . 2262 1 124 . 1 1 19 19 ILE HD12 H 1 .78 .01 . 1 . . . . . . . . 2262 1 125 . 1 1 19 19 ILE HD13 H 1 .78 .01 . 1 . . . . . . . . 2262 1 126 . 1 1 20 20 ILE H H 1 7.83 .01 . 1 . . . . . . . . 2262 1 127 . 1 1 20 20 ILE HA H 1 4.155 .01 . 1 . . . . . . . . 2262 1 128 . 1 1 20 20 ILE HB H 1 1.76 .01 . 1 . . . . . . . . 2262 1 129 . 1 1 20 20 ILE HG12 H 1 1.08 .01 . 2 . . . . . . . . 2262 1 130 . 1 1 20 20 ILE HG13 H 1 1.37 .01 . 2 . . . . . . . . 2262 1 131 . 1 1 20 20 ILE HG21 H 1 .795 .01 . 1 . . . . . . . . 2262 1 132 . 1 1 20 20 ILE HG22 H 1 .795 .01 . 1 . . . . . . . . 2262 1 133 . 1 1 20 20 ILE HG23 H 1 .795 .01 . 1 . . . . . . . . 2262 1 134 . 1 1 20 20 ILE HD11 H 1 .79 .01 . 1 . . . . . . . . 2262 1 135 . 1 1 20 20 ILE HD12 H 1 .79 .01 . 1 . . . . . . . . 2262 1 136 . 1 1 20 20 ILE HD13 H 1 .79 .01 . 1 . . . . . . . . 2262 1 137 . 1 1 21 21 TRP H H 1 7.97 .01 . 1 . . . . . . . . 2262 1 138 . 1 1 21 21 TRP HA H 1 4.63 .01 . 1 . . . . . . . . 2262 1 139 . 1 1 21 21 TRP HB2 H 1 3.18 .01 . 2 . . . . . . . . 2262 1 140 . 1 1 21 21 TRP HB3 H 1 3.29 .01 . 2 . . . . . . . . 2262 1 141 . 1 1 21 21 TRP HD1 H 1 7.17 .01 . 1 . . . . . . . . 2262 1 142 . 1 1 21 21 TRP HE1 H 1 9.98 .01 . 1 . . . . . . . . 2262 1 143 . 1 1 21 21 TRP HE3 H 1 7.565 .01 . 1 . . . . . . . . 2262 1 144 . 1 1 21 21 TRP HZ2 H 1 7.35 .01 . 1 . . . . . . . . 2262 1 145 . 1 1 21 21 TRP HZ3 H 1 7.05 .01 . 1 . . . . . . . . 2262 1 146 . 1 1 21 21 TRP HH2 H 1 7.11 .01 . 1 . . . . . . . . 2262 1 stop_ save_