################################### # 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 1503 _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 . 1503 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 4.18 . . 1 . . . . . . . . 1503 1 2 . 1 1 1 1 CYS HB2 H 1 3 . . 2 . . . . . . . . 1503 1 3 . 1 1 1 1 CYS HB3 H 1 3.12 . . 2 . . . . . . . . 1503 1 4 . 1 1 2 2 SER H H 1 8.78 . . 1 . . . . . . . . 1503 1 5 . 1 1 2 2 SER HA H 1 4.53 . . 1 . . . . . . . . 1503 1 6 . 1 1 2 2 SER HB2 H 1 3.6 . . 1 . . . . . . . . 1503 1 7 . 1 1 2 2 SER HB3 H 1 3.6 . . 1 . . . . . . . . 1503 1 8 . 1 1 3 3 CYS H H 1 8.18 . . 1 . . . . . . . . 1503 1 9 . 1 1 3 3 CYS HA H 1 4.75 . . 1 . . . . . . . . 1503 1 10 . 1 1 3 3 CYS HB2 H 1 2.83 . . 2 . . . . . . . . 1503 1 11 . 1 1 3 3 CYS HB3 H 1 3.14 . . 2 . . . . . . . . 1503 1 12 . 1 1 4 4 SER H H 1 8.39 . . 1 . . . . . . . . 1503 1 13 . 1 1 4 4 SER HA H 1 4.42 . . 1 . . . . . . . . 1503 1 14 . 1 1 4 4 SER HB2 H 1 3.58 . . 2 . . . . . . . . 1503 1 15 . 1 1 4 4 SER HB3 H 1 3.68 . . 2 . . . . . . . . 1503 1 16 . 1 1 5 5 SER H H 1 8.04 . . 1 . . . . . . . . 1503 1 17 . 1 1 5 5 SER HA H 1 4.35 . . 1 . . . . . . . . 1503 1 18 . 1 1 5 5 SER HB2 H 1 3.56 . . 2 . . . . . . . . 1503 1 19 . 1 1 5 5 SER HB3 H 1 3.74 . . 2 . . . . . . . . 1503 1 20 . 1 1 6 6 LEU H H 1 8.01 . . 1 . . . . . . . . 1503 1 21 . 1 1 6 6 LEU HA H 1 4.2 . . 1 . . . . . . . . 1503 1 22 . 1 1 6 6 LEU HB2 H 1 1.48 . . 1 . . . . . . . . 1503 1 23 . 1 1 6 6 LEU HB3 H 1 1.48 . . 1 . . . . . . . . 1503 1 24 . 1 1 6 6 LEU HG H 1 1.93 . . 1 . . . . . . . . 1503 1 25 . 1 1 6 6 LEU HD11 H 1 .85 . . 1 . . . . . . . . 1503 1 26 . 1 1 6 6 LEU HD12 H 1 .85 . . 1 . . . . . . . . 1503 1 27 . 1 1 6 6 LEU HD13 H 1 .85 . . 1 . . . . . . . . 1503 1 28 . 1 1 6 6 LEU HD21 H 1 .85 . . 1 . . . . . . . . 1503 1 29 . 1 1 6 6 LEU HD22 H 1 .85 . . 1 . . . . . . . . 1503 1 30 . 1 1 6 6 LEU HD23 H 1 .85 . . 1 . . . . . . . . 1503 1 31 . 1 1 7 7 MET H H 1 7.66 . . 1 . . . . . . . . 1503 1 32 . 1 1 7 7 MET HA H 1 4.31 . . 1 . . . . . . . . 1503 1 33 . 1 1 7 7 MET HB2 H 1 1.81 . . 2 . . . . . . . . 1503 1 34 . 1 1 7 7 MET HB3 H 1 1.99 . . 2 . . . . . . . . 1503 1 35 . 1 1 7 7 MET HG2 H 1 2.4 . . 2 . . . . . . . . 1503 1 36 . 1 1 7 7 MET HG3 H 1 2.56 . . 2 . . . . . . . . 1503 1 37 . 1 1 7 7 MET HE1 H 1 2.07 . . 1 . . . . . . . . 1503 1 38 . 1 1 7 7 MET HE2 H 1 2.07 . . 1 . . . . . . . . 1503 1 39 . 1 1 7 7 MET HE3 H 1 2.07 . . 1 . . . . . . . . 1503 1 40 . 1 1 8 8 ASP H H 1 7.82 . . 1 . . . . . . . . 1503 1 41 . 1 1 8 8 ASP HA H 1 4.54 . . 1 . . . . . . . . 1503 1 42 . 1 1 8 8 ASP HB2 H 1 2.71 . . 2 . . . . . . . . 1503 1 43 . 1 1 8 8 ASP HB3 H 1 2.91 . . 2 . . . . . . . . 1503 1 44 . 1 1 9 9 LYS H H 1 8.35 . . 1 . . . . . . . . 1503 1 45 . 1 1 9 9 LYS HA H 1 3.94 . . 1 . . . . . . . . 1503 1 46 . 1 1 9 9 LYS HB2 H 1 1.73 . . 1 . . . . . . . . 1503 1 47 . 1 1 9 9 LYS HB3 H 1 1.73 . . 1 . . . . . . . . 1503 1 48 . 1 1 9 9 LYS HG2 H 1 1.34 . . 1 . . . . . . . . 1503 1 49 . 1 1 9 9 LYS HG3 H 1 1.34 . . 1 . . . . . . . . 1503 1 50 . 1 1 9 9 LYS HD2 H 1 1.54 . . 1 . . . . . . . . 1503 1 51 . 1 1 9 9 LYS HD3 H 1 1.54 . . 1 . . . . . . . . 1503 1 52 . 1 1 9 9 LYS HE2 H 1 2.77 . . 1 . . . . . . . . 1503 1 53 . 1 1 9 9 LYS HE3 H 1 2.77 . . 1 . . . . . . . . 1503 1 54 . 1 1 9 9 LYS HZ1 H 1 7.7 . . 1 . . . . . . . . 1503 1 55 . 1 1 9 9 LYS HZ2 H 1 7.7 . . 1 . . . . . . . . 1503 1 56 . 1 1 9 9 LYS HZ3 H 1 7.7 . . 1 . . . . . . . . 1503 1 57 . 1 1 10 10 GLU H H 1 7.85 . . 1 . . . . . . . . 1503 1 58 . 1 1 10 10 GLU HA H 1 4.2 . . 1 . . . . . . . . 1503 1 59 . 1 1 10 10 GLU HB2 H 1 1.91 . . 2 . . . . . . . . 1503 1 60 . 1 1 10 10 GLU HB3 H 1 2.01 . . 2 . . . . . . . . 1503 1 61 . 1 1 10 10 GLU HG2 H 1 2.35 . . 1 . . . . . . . . 1503 1 62 . 1 1 10 10 GLU HG3 H 1 2.35 . . 1 . . . . . . . . 1503 1 63 . 1 1 11 11 CYS H H 1 8.04 . . 1 . . . . . . . . 1503 1 64 . 1 1 11 11 CYS HA H 1 4.4 . . 1 . . . . . . . . 1503 1 65 . 1 1 11 11 CYS HB2 H 1 2.94 . . 2 . . . . . . . . 1503 1 66 . 1 1 11 11 CYS HB3 H 1 3.03 . . 2 . . . . . . . . 1503 1 67 . 1 1 12 12 VAL H H 1 7.8 . . 1 . . . . . . . . 1503 1 68 . 1 1 12 12 VAL HA H 1 3.85 . . 1 . . . . . . . . 1503 1 69 . 1 1 12 12 VAL HB H 1 1.94 . . 1 . . . . . . . . 1503 1 70 . 1 1 12 12 VAL HG11 H 1 .74 . . 2 . . . . . . . . 1503 1 71 . 1 1 12 12 VAL HG12 H 1 .74 . . 2 . . . . . . . . 1503 1 72 . 1 1 12 12 VAL HG13 H 1 .74 . . 2 . . . . . . . . 1503 1 73 . 1 1 12 12 VAL HG21 H 1 .76 . . 2 . . . . . . . . 1503 1 74 . 1 1 12 12 VAL HG22 H 1 .76 . . 2 . . . . . . . . 1503 1 75 . 1 1 12 12 VAL HG23 H 1 .76 . . 2 . . . . . . . . 1503 1 76 . 1 1 13 13 TYR H H 1 7.68 . . 1 . . . . . . . . 1503 1 77 . 1 1 13 13 TYR HA H 1 4.26 . . 1 . . . . . . . . 1503 1 78 . 1 1 13 13 TYR HB2 H 1 2.78 . . 2 . . . . . . . . 1503 1 79 . 1 1 13 13 TYR HB3 H 1 2.7 . . 2 . . . . . . . . 1503 1 80 . 1 1 13 13 TYR HD1 H 1 6.83 . . 1 . . . . . . . . 1503 1 81 . 1 1 13 13 TYR HD2 H 1 6.83 . . 1 . . . . . . . . 1503 1 82 . 1 1 13 13 TYR HE1 H 1 6.57 . . 1 . . . . . . . . 1503 1 83 . 1 1 13 13 TYR HE2 H 1 6.57 . . 1 . . . . . . . . 1503 1 84 . 1 1 14 14 PHE H H 1 7.93 . . 1 . . . . . . . . 1503 1 85 . 1 1 14 14 PHE HA H 1 4.4 . . 1 . . . . . . . . 1503 1 86 . 1 1 14 14 PHE HB2 H 1 2.92 . . 1 . . . . . . . . 1503 1 87 . 1 1 14 14 PHE HB3 H 1 2.92 . . 1 . . . . . . . . 1503 1 88 . 1 1 14 14 PHE HD1 H 1 7.28 . . 1 . . . . . . . . 1503 1 89 . 1 1 14 14 PHE HD2 H 1 7.28 . . 1 . . . . . . . . 1503 1 90 . 1 1 14 14 PHE HE1 H 1 7.2 . . 1 . . . . . . . . 1503 1 91 . 1 1 14 14 PHE HE2 H 1 7.2 . . 1 . . . . . . . . 1503 1 92 . 1 1 14 14 PHE HZ H 1 7.29 . . 1 . . . . . . . . 1503 1 93 . 1 1 15 15 CYS H H 1 8.2 . . 1 . . . . . . . . 1503 1 94 . 1 1 15 15 CYS HA H 1 4.57 . . 1 . . . . . . . . 1503 1 95 . 1 1 15 15 CYS HB2 H 1 2.96 . . 2 . . . . . . . . 1503 1 96 . 1 1 15 15 CYS HB3 H 1 3.14 . . 2 . . . . . . . . 1503 1 97 . 1 1 16 16 HIS H H 1 7.83 . . 1 . . . . . . . . 1503 1 98 . 1 1 16 16 HIS HA H 1 4.5 . . 1 . . . . . . . . 1503 1 99 . 1 1 16 16 HIS HB2 H 1 2.95 . . 2 . . . . . . . . 1503 1 100 . 1 1 16 16 HIS HB3 H 1 3.1 . . 2 . . . . . . . . 1503 1 101 . 1 1 17 17 LEU H H 1 7.89 . . 1 . . . . . . . . 1503 1 102 . 1 1 17 17 LEU HA H 1 4.26 . . 1 . . . . . . . . 1503 1 103 . 1 1 17 17 LEU HB2 H 1 1.49 . . 1 . . . . . . . . 1503 1 104 . 1 1 17 17 LEU HB3 H 1 1.49 . . 1 . . . . . . . . 1503 1 105 . 1 1 17 17 LEU HG H 1 1.63 . . 1 . . . . . . . . 1503 1 106 . 1 1 17 17 LEU HD11 H 1 .86 . . 1 . . . . . . . . 1503 1 107 . 1 1 17 17 LEU HD12 H 1 .86 . . 1 . . . . . . . . 1503 1 108 . 1 1 17 17 LEU HD13 H 1 .86 . . 1 . . . . . . . . 1503 1 109 . 1 1 17 17 LEU HD21 H 1 .86 . . 1 . . . . . . . . 1503 1 110 . 1 1 17 17 LEU HD22 H 1 .86 . . 1 . . . . . . . . 1503 1 111 . 1 1 17 17 LEU HD23 H 1 .86 . . 1 . . . . . . . . 1503 1 112 . 1 1 18 18 ASP H H 1 8.45 . . 1 . . . . . . . . 1503 1 113 . 1 1 18 18 ASP HA H 1 4.63 . . 1 . . . . . . . . 1503 1 114 . 1 1 18 18 ASP HB2 H 1 2.46 . . 2 . . . . . . . . 1503 1 115 . 1 1 18 18 ASP HB3 H 1 2.71 . . 2 . . . . . . . . 1503 1 116 . 1 1 19 19 ILE H H 1 7.46 . . 1 . . . . . . . . 1503 1 117 . 1 1 19 19 ILE HA H 1 4.24 . . 1 . . . . . . . . 1503 1 118 . 1 1 19 19 ILE HB H 1 1.66 . . 1 . . . . . . . . 1503 1 119 . 1 1 19 19 ILE HG12 H 1 1.34 . . 2 . . . . . . . . 1503 1 120 . 1 1 19 19 ILE HG13 H 1 .96 . . 2 . . . . . . . . 1503 1 121 . 1 1 19 19 ILE HG21 H 1 .76 . . 1 . . . . . . . . 1503 1 122 . 1 1 19 19 ILE HG22 H 1 .76 . . 1 . . . . . . . . 1503 1 123 . 1 1 19 19 ILE HG23 H 1 .76 . . 1 . . . . . . . . 1503 1 124 . 1 1 19 19 ILE HD11 H 1 .76 . . 1 . . . . . . . . 1503 1 125 . 1 1 19 19 ILE HD12 H 1 .76 . . 1 . . . . . . . . 1503 1 126 . 1 1 19 19 ILE HD13 H 1 .76 . . 1 . . . . . . . . 1503 1 127 . 1 1 20 20 ILE H H 1 7.77 . . 1 . . . . . . . . 1503 1 128 . 1 1 20 20 ILE HA H 1 4.23 . . 1 . . . . . . . . 1503 1 129 . 1 1 20 20 ILE HB H 1 1.69 . . 1 . . . . . . . . 1503 1 130 . 1 1 20 20 ILE HG12 H 1 1.41 . . 2 . . . . . . . . 1503 1 131 . 1 1 20 20 ILE HG13 H 1 1.04 . . 2 . . . . . . . . 1503 1 132 . 1 1 20 20 ILE HG21 H 1 .81 . . 1 . . . . . . . . 1503 1 133 . 1 1 20 20 ILE HG22 H 1 .81 . . 1 . . . . . . . . 1503 1 134 . 1 1 20 20 ILE HG23 H 1 .81 . . 1 . . . . . . . . 1503 1 135 . 1 1 20 20 ILE HD11 H 1 .8 . . 1 . . . . . . . . 1503 1 136 . 1 1 20 20 ILE HD12 H 1 .8 . . 1 . . . . . . . . 1503 1 137 . 1 1 20 20 ILE HD13 H 1 .8 . . 1 . . . . . . . . 1503 1 138 . 1 1 21 21 TRP H H 1 8.06 . . 1 . . . . . . . . 1503 1 139 . 1 1 21 21 TRP HA H 1 4.5 . . 1 . . . . . . . . 1503 1 140 . 1 1 21 21 TRP HB2 H 1 2.94 . . 2 . . . . . . . . 1503 1 141 . 1 1 21 21 TRP HB3 H 1 3.03 . . 2 . . . . . . . . 1503 1 142 . 1 1 21 21 TRP HE3 H 1 7.5 . . 1 . . . . . . . . 1503 1 143 . 1 1 21 21 TRP HZ2 H 1 7.32 . . 1 . . . . . . . . 1503 1 144 . 1 1 21 21 TRP HZ3 H 1 7 . . 1 . . . . . . . . 1503 1 145 . 1 1 21 21 TRP HH2 H 1 7.32 . . 1 . . . . . . . . 1503 1 stop_ save_