################################### # 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 372 _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 . 372 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 GLY HA2 H 1 3.84 . . 2 . . . . . . . . 372 1 2 . 1 1 1 1 GLY HA3 H 1 3.71 . . 2 . . . . . . . . 372 1 3 . 1 1 2 2 TRP H H 1 8.03 . . 1 . . . . . . . . 372 1 4 . 1 1 2 2 TRP HA H 1 4.75 . . 1 . . . . . . . . 372 1 5 . 1 1 2 2 TRP HB2 H 1 3.34 . . 2 . . . . . . . . 372 1 6 . 1 1 2 2 TRP HB3 H 1 3.27 . . 2 . . . . . . . . 372 1 7 . 1 1 2 2 TRP HD1 H 1 7.17 . . 1 . . . . . . . . 372 1 8 . 1 1 2 2 TRP HE1 H 1 9.38 . . 1 . . . . . . . . 372 1 9 . 1 1 2 2 TRP HE3 H 1 7.59 . . 1 . . . . . . . . 372 1 10 . 1 1 2 2 TRP HZ2 H 1 7.41 . . 1 . . . . . . . . 372 1 11 . 1 1 2 2 TRP HZ3 H 1 7.11 . . 1 . . . . . . . . 372 1 12 . 1 1 2 2 TRP HH2 H 1 7.18 . . 1 . . . . . . . . 372 1 13 . 1 1 3 3 THR H H 1 7.64 . . 1 . . . . . . . . 372 1 14 . 1 1 3 3 THR HA H 1 4.37 . . 1 . . . . . . . . 372 1 15 . 1 1 3 3 THR HB H 1 4.28 . . 1 . . . . . . . . 372 1 16 . 1 1 3 3 THR HG21 H 1 1.12 . . 1 . . . . . . . . 372 1 17 . 1 1 3 3 THR HG22 H 1 1.12 . . 1 . . . . . . . . 372 1 18 . 1 1 3 3 THR HG23 H 1 1.12 . . 1 . . . . . . . . 372 1 19 . 1 1 4 4 LEU H H 1 7.69 . . 1 . . . . . . . . 372 1 20 . 1 1 4 4 LEU HA H 1 4.18 . . 1 . . . . . . . . 372 1 21 . 1 1 4 4 LEU HB2 H 1 1.63 . . 1 . . . . . . . . 372 1 22 . 1 1 4 4 LEU HB3 H 1 1.63 . . 1 . . . . . . . . 372 1 23 . 1 1 4 4 LEU HG H 1 1.66 . . 1 . . . . . . . . 372 1 24 . 1 1 4 4 LEU HD11 H 1 .96 . . 2 . . . . . . . . 372 1 25 . 1 1 4 4 LEU HD12 H 1 .96 . . 2 . . . . . . . . 372 1 26 . 1 1 4 4 LEU HD13 H 1 .96 . . 2 . . . . . . . . 372 1 27 . 1 1 4 4 LEU HD21 H 1 .92 . . 2 . . . . . . . . 372 1 28 . 1 1 4 4 LEU HD22 H 1 .92 . . 2 . . . . . . . . 372 1 29 . 1 1 4 4 LEU HD23 H 1 .92 . . 2 . . . . . . . . 372 1 30 . 1 1 5 5 ASN H H 1 7.93 . . 1 . . . . . . . . 372 1 31 . 1 1 5 5 ASN HA H 1 4.65 . . 1 . . . . . . . . 372 1 32 . 1 1 5 5 ASN HB2 H 1 2.81 . . 1 . . . . . . . . 372 1 33 . 1 1 5 5 ASN HB3 H 1 2.81 . . 1 . . . . . . . . 372 1 34 . 1 1 5 5 ASN HD21 H 1 7.24 . . 2 . . . . . . . . 372 1 35 . 1 1 5 5 ASN HD22 H 1 6.4 . . 2 . . . . . . . . 372 1 36 . 1 1 6 6 SER H H 1 7.93 . . 1 . . . . . . . . 372 1 37 . 1 1 6 6 SER HA H 1 4.34 . . 1 . . . . . . . . 372 1 38 . 1 1 6 6 SER HB2 H 1 3.95 . . 2 . . . . . . . . 372 1 39 . 1 1 6 6 SER HB3 H 1 3.88 . . 2 . . . . . . . . 372 1 40 . 1 1 7 7 ALA H H 1 7.95 . . 1 . . . . . . . . 372 1 41 . 1 1 7 7 ALA HA H 1 4.18 . . 1 . . . . . . . . 372 1 42 . 1 1 7 7 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 372 1 43 . 1 1 7 7 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 372 1 44 . 1 1 7 7 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 372 1 45 . 1 1 8 8 GLY H H 1 8.04 . . 1 . . . . . . . . 372 1 46 . 1 1 8 8 GLY HA2 H 1 3.8 . . 1 . . . . . . . . 372 1 47 . 1 1 8 8 GLY HA3 H 1 3.8 . . 1 . . . . . . . . 372 1 48 . 1 1 9 9 TYR H H 1 7.58 . . 1 . . . . . . . . 372 1 49 . 1 1 9 9 TYR HA H 1 4.4 . . 1 . . . . . . . . 372 1 50 . 1 1 9 9 TYR HB2 H 1 3.12 . . 1 . . . . . . . . 372 1 51 . 1 1 9 9 TYR HB3 H 1 3.12 . . 1 . . . . . . . . 372 1 52 . 1 1 9 9 TYR HD1 H 1 7.12 . . 1 . . . . . . . . 372 1 53 . 1 1 9 9 TYR HD2 H 1 7.12 . . 1 . . . . . . . . 372 1 54 . 1 1 9 9 TYR HE1 H 1 6.82 . . 1 . . . . . . . . 372 1 55 . 1 1 9 9 TYR HE2 H 1 6.82 . . 1 . . . . . . . . 372 1 56 . 1 1 10 10 LEU H H 1 7.77 . . 1 . . . . . . . . 372 1 57 . 1 1 10 10 LEU HA H 1 4.29 . . 1 . . . . . . . . 372 1 58 . 1 1 10 10 LEU HB2 H 1 1.84 . . 2 . . . . . . . . 372 1 59 . 1 1 10 10 LEU HB3 H 1 1.6 . . 2 . . . . . . . . 372 1 60 . 1 1 10 10 LEU HG H 1 1.73 . . 1 . . . . . . . . 372 1 61 . 1 1 10 10 LEU HD11 H 1 .95 . . 2 . . . . . . . . 372 1 62 . 1 1 10 10 LEU HD12 H 1 .95 . . 2 . . . . . . . . 372 1 63 . 1 1 10 10 LEU HD13 H 1 .95 . . 2 . . . . . . . . 372 1 64 . 1 1 10 10 LEU HD21 H 1 .91 . . 2 . . . . . . . . 372 1 65 . 1 1 10 10 LEU HD22 H 1 .91 . . 2 . . . . . . . . 372 1 66 . 1 1 10 10 LEU HD23 H 1 .91 . . 2 . . . . . . . . 372 1 67 . 1 1 11 11 LEU H H 1 7.99 . . 1 . . . . . . . . 372 1 68 . 1 1 11 11 LEU HA H 1 4.39 . . 1 . . . . . . . . 372 1 69 . 1 1 11 11 LEU HB2 H 1 1.83 . . 2 . . . . . . . . 372 1 70 . 1 1 11 11 LEU HB3 H 1 1.61 . . 2 . . . . . . . . 372 1 71 . 1 1 11 11 LEU HG H 1 1.75 . . 1 . . . . . . . . 372 1 72 . 1 1 11 11 LEU HD11 H 1 .92 . . 2 . . . . . . . . 372 1 73 . 1 1 11 11 LEU HD12 H 1 .92 . . 2 . . . . . . . . 372 1 74 . 1 1 11 11 LEU HD13 H 1 .92 . . 2 . . . . . . . . 372 1 75 . 1 1 11 11 LEU HD21 H 1 .88 . . 2 . . . . . . . . 372 1 76 . 1 1 11 11 LEU HD22 H 1 .88 . . 2 . . . . . . . . 372 1 77 . 1 1 11 11 LEU HD23 H 1 .88 . . 2 . . . . . . . . 372 1 78 . 1 1 12 12 GLY H H 1 7.84 . . 1 . . . . . . . . 372 1 79 . 1 1 12 12 GLY HA2 H 1 4.11 . . 2 . . . . . . . . 372 1 80 . 1 1 12 12 GLY HA3 H 1 3.99 . . 2 . . . . . . . . 372 1 81 . 1 1 13 13 PRO HA H 1 4.26 . . 1 . . . . . . . . 372 1 82 . 1 1 13 13 PRO HB2 H 1 2.29 . . 2 . . . . . . . . 372 1 83 . 1 1 13 13 PRO HB3 H 1 1.78 . . 2 . . . . . . . . 372 1 84 . 1 1 13 13 PRO HG2 H 1 2.06 . . 2 . . . . . . . . 372 1 85 . 1 1 13 13 PRO HG3 H 1 1.97 . . 2 . . . . . . . . 372 1 86 . 1 1 13 13 PRO HD2 H 1 3.69 . . 2 . . . . . . . . 372 1 87 . 1 1 13 13 PRO HD3 H 1 3.63 . . 2 . . . . . . . . 372 1 88 . 1 1 14 14 HIS H H 1 7.88 . . 1 . . . . . . . . 372 1 89 . 1 1 14 14 HIS HA H 1 4.49 . . 1 . . . . . . . . 372 1 90 . 1 1 14 14 HIS HB2 H 1 3.33 . . 2 . . . . . . . . 372 1 91 . 1 1 14 14 HIS HB3 H 1 3.28 . . 2 . . . . . . . . 372 1 92 . 1 1 14 14 HIS HD2 H 1 7.41 . . 1 . . . . . . . . 372 1 93 . 1 1 14 14 HIS HE1 H 1 8.41 . . 1 . . . . . . . . 372 1 94 . 1 1 15 15 ALA H H 1 8.15 . . 1 . . . . . . . . 372 1 95 . 1 1 15 15 ALA HA H 1 4.23 . . 1 . . . . . . . . 372 1 96 . 1 1 15 15 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 372 1 97 . 1 1 15 15 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 372 1 98 . 1 1 15 15 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 372 1 99 . 1 1 16 16 ILE H H 1 8.06 . . 1 . . . . . . . . 372 1 100 . 1 1 16 16 ILE HA H 1 3.86 . . 1 . . . . . . . . 372 1 101 . 1 1 16 16 ILE HB H 1 1.94 . . 1 . . . . . . . . 372 1 102 . 1 1 16 16 ILE HG12 H 1 1.65 . . 2 . . . . . . . . 372 1 103 . 1 1 16 16 ILE HG13 H 1 1.18 . . 2 . . . . . . . . 372 1 104 . 1 1 16 16 ILE HG21 H 1 .95 . . 1 . . . . . . . . 372 1 105 . 1 1 16 16 ILE HG22 H 1 .95 . . 1 . . . . . . . . 372 1 106 . 1 1 16 16 ILE HG23 H 1 .95 . . 1 . . . . . . . . 372 1 107 . 1 1 16 16 ILE HD11 H 1 .85 . . 1 . . . . . . . . 372 1 108 . 1 1 16 16 ILE HD12 H 1 .85 . . 1 . . . . . . . . 372 1 109 . 1 1 16 16 ILE HD13 H 1 .85 . . 1 . . . . . . . . 372 1 110 . 1 1 17 17 ASP H H 1 8.2 . . 1 . . . . . . . . 372 1 111 . 1 1 17 17 ASP HA H 1 4.55 . . 1 . . . . . . . . 372 1 112 . 1 1 17 17 ASP HB2 H 1 2.98 . . 2 . . . . . . . . 372 1 113 . 1 1 17 17 ASP HB3 H 1 2.94 . . 2 . . . . . . . . 372 1 114 . 1 1 18 18 ASN H H 1 8.34 . . 1 . . . . . . . . 372 1 115 . 1 1 18 18 ASN HA H 1 4.56 . . 1 . . . . . . . . 372 1 116 . 1 1 18 18 ASN HB2 H 1 2.93 . . 2 . . . . . . . . 372 1 117 . 1 1 18 18 ASN HB3 H 1 2.81 . . 2 . . . . . . . . 372 1 118 . 1 1 18 18 ASN HD21 H 1 7.15 . . 2 . . . . . . . . 372 1 119 . 1 1 18 18 ASN HD22 H 1 6.39 . . 2 . . . . . . . . 372 1 120 . 1 1 19 19 HIS H H 1 8.3 . . 1 . . . . . . . . 372 1 121 . 1 1 19 19 HIS HA H 1 4.47 . . 1 . . . . . . . . 372 1 122 . 1 1 19 19 HIS HB2 H 1 3.41 . . 2 . . . . . . . . 372 1 123 . 1 1 19 19 HIS HB3 H 1 3.37 . . 2 . . . . . . . . 372 1 124 . 1 1 19 19 HIS HD2 H 1 7.29 . . 1 . . . . . . . . 372 1 125 . 1 1 19 19 HIS HE1 H 1 8.44 . . 1 . . . . . . . . 372 1 126 . 1 1 20 20 ARG H H 1 8.57 . . 1 . . . . . . . . 372 1 127 . 1 1 20 20 ARG HA H 1 4.2 . . 1 . . . . . . . . 372 1 128 . 1 1 20 20 ARG HB2 H 1 2.03 . . 2 . . . . . . . . 372 1 129 . 1 1 20 20 ARG HB3 H 1 1.96 . . 2 . . . . . . . . 372 1 130 . 1 1 20 20 ARG HG2 H 1 1.83 . . 2 . . . . . . . . 372 1 131 . 1 1 20 20 ARG HG3 H 1 1.71 . . 2 . . . . . . . . 372 1 132 . 1 1 20 20 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 372 1 133 . 1 1 20 20 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 372 1 134 . 1 1 20 20 ARG HE H 1 7.08 . . 1 . . . . . . . . 372 1 135 . 1 1 21 21 SER H H 1 8.23 . . 1 . . . . . . . . 372 1 136 . 1 1 21 21 SER HA H 1 4.31 . . 1 . . . . . . . . 372 1 137 . 1 1 21 21 SER HB2 H 1 4.04 . . 2 . . . . . . . . 372 1 138 . 1 1 21 21 SER HB3 H 1 3.95 . . 2 . . . . . . . . 372 1 139 . 1 1 22 22 PHE H H 1 8.06 . . 1 . . . . . . . . 372 1 140 . 1 1 22 22 PHE HA H 1 4.39 . . 1 . . . . . . . . 372 1 141 . 1 1 22 22 PHE HB2 H 1 3.2 . . 1 . . . . . . . . 372 1 142 . 1 1 22 22 PHE HB3 H 1 3.2 . . 1 . . . . . . . . 372 1 143 . 1 1 22 22 PHE HD1 H 1 7.23 . . 1 . . . . . . . . 372 1 144 . 1 1 22 22 PHE HD2 H 1 7.23 . . 1 . . . . . . . . 372 1 145 . 1 1 22 22 PHE HE1 H 1 7.41 . . 1 . . . . . . . . 372 1 146 . 1 1 22 22 PHE HE2 H 1 7.41 . . 1 . . . . . . . . 372 1 147 . 1 1 23 23 SER H H 1 8.18 . . 1 . . . . . . . . 372 1 148 . 1 1 23 23 SER HA H 1 4.27 . . 1 . . . . . . . . 372 1 149 . 1 1 23 23 SER HB2 H 1 4.07 . . 2 . . . . . . . . 372 1 150 . 1 1 23 23 SER HB3 H 1 3.96 . . 2 . . . . . . . . 372 1 151 . 1 1 24 24 ASP H H 1 8.24 . . 1 . . . . . . . . 372 1 152 . 1 1 24 24 ASP HA H 1 4.66 . . 1 . . . . . . . . 372 1 153 . 1 1 24 24 ASP HB2 H 1 3.05 . . 2 . . . . . . . . 372 1 154 . 1 1 24 24 ASP HB3 H 1 2.93 . . 2 . . . . . . . . 372 1 155 . 1 1 25 25 LYS H H 1 7.87 . . 1 . . . . . . . . 372 1 156 . 1 1 25 25 LYS HA H 1 4.21 . . 1 . . . . . . . . 372 1 157 . 1 1 25 25 LYS HB2 H 1 1.83 . . 2 . . . . . . . . 372 1 158 . 1 1 25 25 LYS HB3 H 1 1.76 . . 2 . . . . . . . . 372 1 159 . 1 1 25 25 LYS HG2 H 1 1.51 . . 2 . . . . . . . . 372 1 160 . 1 1 25 25 LYS HG3 H 1 1.43 . . 2 . . . . . . . . 372 1 161 . 1 1 25 25 LYS HD2 H 1 1.65 . . 1 . . . . . . . . 372 1 162 . 1 1 25 25 LYS HD3 H 1 1.65 . . 1 . . . . . . . . 372 1 163 . 1 1 25 25 LYS HE2 H 1 2.96 . . 1 . . . . . . . . 372 1 164 . 1 1 25 25 LYS HE3 H 1 2.96 . . 1 . . . . . . . . 372 1 165 . 1 1 26 26 HIS H H 1 7.94 . . 1 . . . . . . . . 372 1 166 . 1 1 26 26 HIS HA H 1 4.57 . . 1 . . . . . . . . 372 1 167 . 1 1 26 26 HIS HB2 H 1 3.33 . . 2 . . . . . . . . 372 1 168 . 1 1 26 26 HIS HB3 H 1 2.99 . . 2 . . . . . . . . 372 1 169 . 1 1 26 26 HIS HD2 H 1 7.12 . . 1 . . . . . . . . 372 1 170 . 1 1 26 26 HIS HE1 H 1 8.13 . . 1 . . . . . . . . 372 1 171 . 1 1 27 27 GLY H H 1 8.02 . . 1 . . . . . . . . 372 1 172 . 1 1 27 27 GLY HA2 H 1 4.03 . . 2 . . . . . . . . 372 1 173 . 1 1 27 27 GLY HA3 H 1 3.9 . . 2 . . . . . . . . 372 1 174 . 1 1 28 28 LEU H H 1 7.86 . . 1 . . . . . . . . 372 1 175 . 1 1 28 28 LEU HA H 1 4.4 . . 1 . . . . . . . . 372 1 176 . 1 1 28 28 LEU HB2 H 1 1.74 . . 2 . . . . . . . . 372 1 177 . 1 1 28 28 LEU HB3 H 1 1.72 . . 2 . . . . . . . . 372 1 178 . 1 1 28 28 LEU HG H 1 1.69 . . 1 . . . . . . . . 372 1 179 . 1 1 28 28 LEU HD11 H 1 .98 . . 2 . . . . . . . . 372 1 180 . 1 1 28 28 LEU HD12 H 1 .98 . . 2 . . . . . . . . 372 1 181 . 1 1 28 28 LEU HD13 H 1 .98 . . 2 . . . . . . . . 372 1 182 . 1 1 28 28 LEU HD21 H 1 .93 . . 2 . . . . . . . . 372 1 183 . 1 1 28 28 LEU HD22 H 1 .93 . . 2 . . . . . . . . 372 1 184 . 1 1 28 28 LEU HD23 H 1 .93 . . 2 . . . . . . . . 372 1 185 . 1 1 29 29 THR H H 1 7.6 . . 1 . . . . . . . . 372 1 186 . 1 1 29 29 THR HA H 1 4.35 . . 1 . . . . . . . . 372 1 187 . 1 1 29 29 THR HB H 1 4.35 . . 1 . . . . . . . . 372 1 188 . 1 1 29 29 THR HG21 H 1 1.21 . . 1 . . . . . . . . 372 1 189 . 1 1 29 29 THR HG22 H 1 1.21 . . 1 . . . . . . . . 372 1 190 . 1 1 29 29 THR HG23 H 1 1.21 . . 1 . . . . . . . . 372 1 stop_ save_