################################### # 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 3036 _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 . 3036 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 2 2 GLU H H 1 8.62 . . 1 . . . . . . . . 3036 1 2 . 1 1 2 2 GLU HA H 1 4.32 . . 1 . . . . . . . . 3036 1 3 . 1 1 2 2 GLU HB2 H 1 2.2 . . 2 . . . . . . . . 3036 1 4 . 1 1 2 2 GLU HB3 H 1 2.17 . . 2 . . . . . . . . 3036 1 5 . 1 1 2 2 GLU HG2 H 1 2.58 . . 1 . . . . . . . . 3036 1 6 . 1 1 2 2 GLU HG3 H 1 2.58 . . 1 . . . . . . . . 3036 1 7 . 1 1 3 3 ASP H H 1 8.46 . . 1 . . . . . . . . 3036 1 8 . 1 1 3 3 ASP HA H 1 4.62 . . 1 . . . . . . . . 3036 1 9 . 1 1 3 3 ASP HB2 H 1 3 . . 1 . . . . . . . . 3036 1 10 . 1 1 3 3 ASP HB3 H 1 3 . . 1 . . . . . . . . 3036 1 11 . 1 1 4 4 GLU H H 1 8.16 . . 1 . . . . . . . . 3036 1 12 . 1 1 4 4 GLU HA H 1 4.23 . . 1 . . . . . . . . 3036 1 13 . 1 1 4 4 GLU HB2 H 1 2.21 . . 1 . . . . . . . . 3036 1 14 . 1 1 4 4 GLU HB3 H 1 2.21 . . 1 . . . . . . . . 3036 1 15 . 1 1 4 4 GLU HG2 H 1 2.57 . . 1 . . . . . . . . 3036 1 16 . 1 1 4 4 GLU HG3 H 1 2.57 . . 1 . . . . . . . . 3036 1 17 . 1 1 5 5 THR H H 1 8.12 . . 1 . . . . . . . . 3036 1 18 . 1 1 5 5 THR HA H 1 4.04 . . 1 . . . . . . . . 3036 1 19 . 1 1 5 5 THR HB H 1 4.32 . . 1 . . . . . . . . 3036 1 20 . 1 1 5 5 THR HG21 H 1 1.33 . . 1 . . . . . . . . 3036 1 21 . 1 1 5 5 THR HG22 H 1 1.33 . . 1 . . . . . . . . 3036 1 22 . 1 1 5 5 THR HG23 H 1 1.33 . . 1 . . . . . . . . 3036 1 23 . 1 1 6 6 THR H H 1 7.89 . . 1 . . . . . . . . 3036 1 24 . 1 1 6 6 THR HA H 1 3.97 . . 1 . . . . . . . . 3036 1 25 . 1 1 6 6 THR HB H 1 4.32 . . 1 . . . . . . . . 3036 1 26 . 1 1 6 6 THR HG21 H 1 1.32 . . 1 . . . . . . . . 3036 1 27 . 1 1 6 6 THR HG22 H 1 1.32 . . 1 . . . . . . . . 3036 1 28 . 1 1 6 6 THR HG23 H 1 1.32 . . 1 . . . . . . . . 3036 1 29 . 1 1 7 7 ALA H H 1 7.74 . . 1 . . . . . . . . 3036 1 30 . 1 1 7 7 ALA HA H 1 4.13 . . 1 . . . . . . . . 3036 1 31 . 1 1 7 7 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 3036 1 32 . 1 1 7 7 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 3036 1 33 . 1 1 7 7 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 3036 1 34 . 1 1 8 8 LEU H H 1 7.98 . . 1 . . . . . . . . 3036 1 35 . 1 1 8 8 LEU HA H 1 4.2 . . 1 . . . . . . . . 3036 1 36 . 1 1 8 8 LEU HB2 H 1 1.99 . . 2 . . . . . . . . 3036 1 37 . 1 1 8 8 LEU HB3 H 1 1.71 . . 2 . . . . . . . . 3036 1 38 . 1 1 8 8 LEU HG H 1 1.85 . . 1 . . . . . . . . 3036 1 39 . 1 1 8 8 LEU HD11 H 1 .98 . . 1 . . . . . . . . 3036 1 40 . 1 1 8 8 LEU HD12 H 1 .98 . . 1 . . . . . . . . 3036 1 41 . 1 1 8 8 LEU HD13 H 1 .98 . . 1 . . . . . . . . 3036 1 42 . 1 1 8 8 LEU HD21 H 1 .98 . . 1 . . . . . . . . 3036 1 43 . 1 1 8 8 LEU HD22 H 1 .98 . . 1 . . . . . . . . 3036 1 44 . 1 1 8 8 LEU HD23 H 1 .98 . . 1 . . . . . . . . 3036 1 45 . 1 1 9 9 VAL H H 1 8.14 . . 1 . . . . . . . . 3036 1 46 . 1 1 9 9 VAL HA H 1 3.8 . . 1 . . . . . . . . 3036 1 47 . 1 1 9 9 VAL HB H 1 2.26 . . 1 . . . . . . . . 3036 1 48 . 1 1 9 9 VAL HG11 H 1 1.13 . . 2 . . . . . . . . 3036 1 49 . 1 1 9 9 VAL HG12 H 1 1.13 . . 2 . . . . . . . . 3036 1 50 . 1 1 9 9 VAL HG13 H 1 1.13 . . 2 . . . . . . . . 3036 1 51 . 1 1 9 9 VAL HG21 H 1 1.02 . . 2 . . . . . . . . 3036 1 52 . 1 1 9 9 VAL HG22 H 1 1.02 . . 2 . . . . . . . . 3036 1 53 . 1 1 9 9 VAL HG23 H 1 1.02 . . 2 . . . . . . . . 3036 1 54 . 1 1 10 10 ALA H H 1 8.46 . . 1 . . . . . . . . 3036 1 55 . 1 1 10 10 ALA HA H 1 4.22 . . 1 . . . . . . . . 3036 1 56 . 1 1 10 10 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 3036 1 57 . 1 1 10 10 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 3036 1 58 . 1 1 10 10 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 3036 1 59 . 1 1 11 11 ASP H H 1 8.53 . . 1 . . . . . . . . 3036 1 60 . 1 1 11 11 ASP HA H 1 4.66 . . 1 . . . . . . . . 3036 1 61 . 1 1 11 11 ASP HB2 H 1 3.12 . . 2 . . . . . . . . 3036 1 62 . 1 1 11 11 ASP HB3 H 1 3.03 . . 2 . . . . . . . . 3036 1 63 . 1 1 12 12 ASN H H 1 8.31 . . 1 . . . . . . . . 3036 1 64 . 1 1 12 12 ASN HA H 1 4.7 . . 1 . . . . . . . . 3036 1 65 . 1 1 12 12 ASN HB2 H 1 3 . . 2 . . . . . . . . 3036 1 66 . 1 1 12 12 ASN HB3 H 1 2.94 . . 2 . . . . . . . . 3036 1 67 . 1 1 12 12 ASN HD21 H 1 7.63 . . 2 . . . . . . . . 3036 1 68 . 1 1 12 12 ASN HD22 H 1 6.6 . . 2 . . . . . . . . 3036 1 69 . 1 1 13 13 GLY H H 1 8.63 . . 1 . . . . . . . . 3036 1 70 . 1 1 13 13 GLY HA2 H 1 4.04 . . 1 . . . . . . . . 3036 1 71 . 1 1 13 13 GLY HA3 H 1 4.04 . . 1 . . . . . . . . 3036 1 72 . 1 1 14 14 SER H H 1 8.23 . . 1 . . . . . . . . 3036 1 73 . 1 1 14 14 SER HA H 1 4.3 . . 1 . . . . . . . . 3036 1 74 . 1 1 14 14 SER HB2 H 1 4.08 . . 1 . . . . . . . . 3036 1 75 . 1 1 14 14 SER HB3 H 1 4.08 . . 1 . . . . . . . . 3036 1 76 . 1 1 15 15 GLY H H 1 8.27 . . 1 . . . . . . . . 3036 1 77 . 1 1 15 15 GLY HA2 H 1 3.96 . . 2 . . . . . . . . 3036 1 78 . 1 1 15 15 GLY HA3 H 1 3.97 . . 2 . . . . . . . . 3036 1 79 . 1 1 16 16 LEU H H 1 7.82 . . 1 . . . . . . . . 3036 1 80 . 1 1 16 16 LEU HA H 1 4.28 . . 1 . . . . . . . . 3036 1 81 . 1 1 16 16 LEU HB2 H 1 1.93 . . 2 . . . . . . . . 3036 1 82 . 1 1 16 16 LEU HB3 H 1 1.66 . . 2 . . . . . . . . 3036 1 83 . 1 1 16 16 LEU HG H 1 1.77 . . 1 . . . . . . . . 3036 1 84 . 1 1 16 16 LEU HD11 H 1 .99 . . 2 . . . . . . . . 3036 1 85 . 1 1 16 16 LEU HD12 H 1 .99 . . 2 . . . . . . . . 3036 1 86 . 1 1 16 16 LEU HD13 H 1 .99 . . 2 . . . . . . . . 3036 1 87 . 1 1 16 16 LEU HD21 H 1 .92 . . 2 . . . . . . . . 3036 1 88 . 1 1 16 16 LEU HD22 H 1 .92 . . 2 . . . . . . . . 3036 1 89 . 1 1 16 16 LEU HD23 H 1 .92 . . 2 . . . . . . . . 3036 1 90 . 1 1 17 17 VAL H H 1 7.74 . . 1 . . . . . . . . 3036 1 91 . 1 1 17 17 VAL HA H 1 3.84 . . 1 . . . . . . . . 3036 1 92 . 1 1 17 17 VAL HB H 1 2.23 . . 1 . . . . . . . . 3036 1 93 . 1 1 17 17 VAL HG11 H 1 1.09 . . 2 . . . . . . . . 3036 1 94 . 1 1 17 17 VAL HG12 H 1 1.09 . . 2 . . . . . . . . 3036 1 95 . 1 1 17 17 VAL HG13 H 1 1.09 . . 2 . . . . . . . . 3036 1 96 . 1 1 17 17 VAL HG21 H 1 1.02 . . 2 . . . . . . . . 3036 1 97 . 1 1 17 17 VAL HG22 H 1 1.02 . . 2 . . . . . . . . 3036 1 98 . 1 1 17 17 VAL HG23 H 1 1.02 . . 2 . . . . . . . . 3036 1 99 . 1 1 18 18 LYS H H 1 8.07 . . 1 . . . . . . . . 3036 1 100 . 1 1 18 18 LYS HA H 1 4.17 . . 1 . . . . . . . . 3036 1 101 . 1 1 18 18 LYS HB2 H 1 1.98 . . 2 . . . . . . . . 3036 1 102 . 1 1 18 18 LYS HB3 H 1 1.67 . . 2 . . . . . . . . 3036 1 103 . 1 1 18 18 LYS HG2 H 1 1.51 . . 1 . . . . . . . . 3036 1 104 . 1 1 18 18 LYS HG3 H 1 1.51 . . 1 . . . . . . . . 3036 1 105 . 1 1 18 18 LYS HD2 H 1 1.75 . . 1 . . . . . . . . 3036 1 106 . 1 1 18 18 LYS HD3 H 1 1.75 . . 1 . . . . . . . . 3036 1 107 . 1 1 18 18 LYS HE2 H 1 3.01 . . 1 . . . . . . . . 3036 1 108 . 1 1 18 18 LYS HE3 H 1 3.01 . . 1 . . . . . . . . 3036 1 109 . 1 1 18 18 LYS HZ1 H 1 7.59 . . 1 . . . . . . . . 3036 1 110 . 1 1 18 18 LYS HZ2 H 1 7.59 . . 1 . . . . . . . . 3036 1 111 . 1 1 18 18 LYS HZ3 H 1 7.59 . . 1 . . . . . . . . 3036 1 112 . 1 1 19 19 ALA H H 1 8.07 . . 1 . . . . . . . . 3036 1 113 . 1 1 19 19 ALA HA H 1 4.26 . . 1 . . . . . . . . 3036 1 114 . 1 1 19 19 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 3036 1 115 . 1 1 19 19 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 3036 1 116 . 1 1 19 19 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 3036 1 117 . 1 1 20 20 GLY H H 1 8.05 . . 1 . . . . . . . . 3036 1 118 . 1 1 20 20 GLY HA2 H 1 3.96 . . 1 . . . . . . . . 3036 1 119 . 1 1 20 20 GLY HA3 H 1 3.96 . . 1 . . . . . . . . 3036 1 120 . 1 1 21 21 PHE H H 1 7.97 . . 1 . . . . . . . . 3036 1 121 . 1 1 21 21 PHE HA H 1 4.63 . . 1 . . . . . . . . 3036 1 122 . 1 1 21 21 PHE HB2 H 1 3.28 . . 2 . . . . . . . . 3036 1 123 . 1 1 21 21 PHE HB3 H 1 3.17 . . 2 . . . . . . . . 3036 1 124 . 1 1 21 21 PHE HD1 H 1 7.35 . . 1 . . . . . . . . 3036 1 125 . 1 1 21 21 PHE HD2 H 1 7.35 . . 1 . . . . . . . . 3036 1 126 . 1 1 21 21 PHE HE1 H 1 7.35 . . 1 . . . . . . . . 3036 1 127 . 1 1 21 21 PHE HE2 H 1 7.35 . . 1 . . . . . . . . 3036 1 128 . 1 1 21 21 PHE HZ H 1 7.35 . . 1 . . . . . . . . 3036 1 129 . 1 1 22 22 ALA H H 1 8.15 . . 1 . . . . . . . . 3036 1 130 . 1 1 22 22 ALA HA H 1 4.28 . . 1 . . . . . . . . 3036 1 131 . 1 1 22 22 ALA HB1 H 1 1.5 . . 1 . . . . . . . . 3036 1 132 . 1 1 22 22 ALA HB2 H 1 1.5 . . 1 . . . . . . . . 3036 1 133 . 1 1 22 22 ALA HB3 H 1 1.5 . . 1 . . . . . . . . 3036 1 134 . 1 1 23 23 GLY H H 1 7.79 . . 1 . . . . . . . . 3036 1 135 . 1 1 23 23 GLY HA2 H 1 3.94 . . 2 . . . . . . . . 3036 1 136 . 1 1 23 23 GLY HA3 H 1 3.96 . . 2 . . . . . . . . 3036 1 137 . 1 1 24 24 ASP H H 1 8.04 . . 1 . . . . . . . . 3036 1 138 . 1 1 24 24 ASP HA H 1 4.76 . . 1 . . . . . . . . 3036 1 139 . 1 1 24 24 ASP HB2 H 1 3.01 . . 2 . . . . . . . . 3036 1 140 . 1 1 24 24 ASP HB3 H 1 2.99 . . 2 . . . . . . . . 3036 1 141 . 1 1 25 25 ASP H H 1 8.2 . . 1 . . . . . . . . 3036 1 142 . 1 1 25 25 ASP HA H 1 4.83 . . 1 . . . . . . . . 3036 1 143 . 1 1 25 25 ASP HB2 H 1 2.98 . . 2 . . . . . . . . 3036 1 144 . 1 1 25 25 ASP HB3 H 1 2.9 . . 2 . . . . . . . . 3036 1 145 . 1 1 26 26 ALA H H 1 7.71 . . 1 . . . . . . . . 3036 1 146 . 1 1 26 26 ALA HA H 1 4.59 . . 1 . . . . . . . . 3036 1 147 . 1 1 26 26 ALA HB1 H 1 1.44 . . 1 . . . . . . . . 3036 1 148 . 1 1 26 26 ALA HB2 H 1 1.44 . . 1 . . . . . . . . 3036 1 149 . 1 1 26 26 ALA HB3 H 1 1.44 . . 1 . . . . . . . . 3036 1 150 . 1 1 27 27 PRO HA H 1 4.45 . . 1 . . . . . . . . 3036 1 151 . 1 1 27 27 PRO HB2 H 1 2.32 . . 2 . . . . . . . . 3036 1 152 . 1 1 27 27 PRO HB3 H 1 1.96 . . 2 . . . . . . . . 3036 1 153 . 1 1 27 27 PRO HG2 H 1 2.13 . . 2 . . . . . . . . 3036 1 154 . 1 1 27 27 PRO HG3 H 1 2.06 . . 2 . . . . . . . . 3036 1 155 . 1 1 27 27 PRO HD2 H 1 3.81 . . 2 . . . . . . . . 3036 1 156 . 1 1 27 27 PRO HD3 H 1 3.64 . . 2 . . . . . . . . 3036 1 stop_ save_