################################### # 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 1393 _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 . 1393 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 22 22 PHE HA H 1 3.97 . . 1 . . . . . . . . 1393 1 2 . 1 1 22 22 PHE HB2 H 1 3.52 . . 2 . . . . . . . . 1393 1 3 . 1 1 22 22 PHE HB3 H 1 3.03 . . 2 . . . . . . . . 1393 1 4 . 1 1 22 22 PHE HD1 H 1 7.13 . . 1 . . . . . . . . 1393 1 5 . 1 1 22 22 PHE HD2 H 1 7.13 . . 1 . . . . . . . . 1393 1 6 . 1 1 22 22 PHE HE1 H 1 7.2 . . 1 . . . . . . . . 1393 1 7 . 1 1 22 22 PHE HE2 H 1 7.2 . . 1 . . . . . . . . 1393 1 8 . 1 1 22 22 PHE HZ H 1 7.17 . . 1 . . . . . . . . 1393 1 9 . 1 1 23 23 ARG H H 1 8.7 . . 1 . . . . . . . . 1393 1 10 . 1 1 23 23 ARG HA H 1 4.1 . . 1 . . . . . . . . 1393 1 11 . 1 1 23 23 ARG HB2 H 1 1.95 . . 1 . . . . . . . . 1393 1 12 . 1 1 23 23 ARG HB3 H 1 1.95 . . 1 . . . . . . . . 1393 1 13 . 1 1 23 23 ARG HG2 H 1 1.83 . . 1 . . . . . . . . 1393 1 14 . 1 1 23 23 ARG HG3 H 1 1.83 . . 1 . . . . . . . . 1393 1 15 . 1 1 23 23 ARG HD2 H 1 3.42 . . 1 . . . . . . . . 1393 1 16 . 1 1 23 23 ARG HD3 H 1 3.42 . . 1 . . . . . . . . 1393 1 17 . 1 1 24 24 MET H H 1 7.5 . . 1 . . . . . . . . 1393 1 18 . 1 1 24 24 MET HA H 1 4.17 . . 1 . . . . . . . . 1393 1 19 . 1 1 24 24 MET HB2 H 1 2.26 . . 2 . . . . . . . . 1393 1 20 . 1 1 24 24 MET HB3 H 1 2.17 . . 2 . . . . . . . . 1393 1 21 . 1 1 24 24 MET HG2 H 1 2.69 . . 1 . . . . . . . . 1393 1 22 . 1 1 24 24 MET HG3 H 1 2.69 . . 1 . . . . . . . . 1393 1 23 . 1 1 25 25 TYR H H 1 8.07 . . 1 . . . . . . . . 1393 1 24 . 1 1 25 25 TYR HA H 1 4.1 . . 1 . . . . . . . . 1393 1 25 . 1 1 25 25 TYR HB2 H 1 3.02 . . 2 . . . . . . . . 1393 1 26 . 1 1 25 25 TYR HB3 H 1 3.08 . . 2 . . . . . . . . 1393 1 27 . 1 1 25 25 TYR HD1 H 1 7.57 . . 1 . . . . . . . . 1393 1 28 . 1 1 25 25 TYR HD2 H 1 7.57 . . 1 . . . . . . . . 1393 1 29 . 1 1 25 25 TYR HE1 H 1 6.78 . . 1 . . . . . . . . 1393 1 30 . 1 1 25 25 TYR HE2 H 1 6.78 . . 1 . . . . . . . . 1393 1 31 . 1 1 26 26 ALA H H 1 8.77 . . 1 . . . . . . . . 1393 1 32 . 1 1 26 26 ALA HA H 1 3 . . 1 . . . . . . . . 1393 1 33 . 1 1 26 26 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 1393 1 34 . 1 1 26 26 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 1393 1 35 . 1 1 26 26 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 1393 1 36 . 1 1 27 27 GLU H H 1 7.78 . . 1 . . . . . . . . 1393 1 37 . 1 1 27 27 GLU HA H 1 3.74 . . 1 . . . . . . . . 1393 1 38 . 1 1 27 27 GLU HB2 H 1 2.17 . . 2 . . . . . . . . 1393 1 39 . 1 1 27 27 GLU HB3 H 1 2.26 . . 2 . . . . . . . . 1393 1 40 . 1 1 27 27 GLU HG2 H 1 2.41 . . 2 . . . . . . . . 1393 1 41 . 1 1 27 27 GLU HG3 H 1 2.56 . . 2 . . . . . . . . 1393 1 42 . 1 1 28 28 ASP H H 1 7.62 . . 1 . . . . . . . . 1393 1 43 . 1 1 28 28 ASP HA H 1 4.22 . . 1 . . . . . . . . 1393 1 44 . 1 1 28 28 ASP HB2 H 1 2.54 . . 2 . . . . . . . . 1393 1 45 . 1 1 28 28 ASP HB3 H 1 2.6 . . 2 . . . . . . . . 1393 1 46 . 1 1 29 29 GLU H H 1 7.79 . . 1 . . . . . . . . 1393 1 47 . 1 1 29 29 GLU HA H 1 3.69 . . 1 . . . . . . . . 1393 1 48 . 1 1 29 29 GLU HB2 H 1 .48 . . 2 . . . . . . . . 1393 1 49 . 1 1 29 29 GLU HB3 H 1 .99 . . 2 . . . . . . . . 1393 1 50 . 1 1 29 29 GLU HG2 H 1 1.43 . . 1 . . . . . . . . 1393 1 51 . 1 1 29 29 GLU HG3 H 1 1.43 . . 1 . . . . . . . . 1393 1 52 . 1 1 30 30 ALA H H 1 7.87 . . 1 . . . . . . . . 1393 1 53 . 1 1 30 30 ALA HA H 1 3.47 . . 1 . . . . . . . . 1393 1 54 . 1 1 30 30 ALA HB1 H 1 .24 . . 1 . . . . . . . . 1393 1 55 . 1 1 30 30 ALA HB2 H 1 .24 . . 1 . . . . . . . . 1393 1 56 . 1 1 30 30 ALA HB3 H 1 .24 . . 1 . . . . . . . . 1393 1 57 . 1 1 31 31 ARG H H 1 7.64 . . 1 . . . . . . . . 1393 1 58 . 1 1 31 31 ARG HA H 1 4.19 . . 1 . . . . . . . . 1393 1 59 . 1 1 31 31 ARG HB2 H 1 1.93 . . 1 . . . . . . . . 1393 1 60 . 1 1 31 31 ARG HB3 H 1 1.93 . . 1 . . . . . . . . 1393 1 61 . 1 1 31 31 ARG HG2 H 1 1.76 . . 1 . . . . . . . . 1393 1 62 . 1 1 31 31 ARG HG3 H 1 1.76 . . 1 . . . . . . . . 1393 1 63 . 1 1 31 31 ARG HD2 H 1 3.28 . . 1 . . . . . . . . 1393 1 64 . 1 1 31 31 ARG HD3 H 1 3.28 . . 1 . . . . . . . . 1393 1 65 . 1 1 31 31 ARG HE H 1 7.14 . . 1 . . . . . . . . 1393 1 66 . 1 1 32 32 LYS H H 1 7.55 . . 1 . . . . . . . . 1393 1 67 . 1 1 32 32 LYS HA H 1 3.93 . . 1 . . . . . . . . 1393 1 68 . 1 1 32 32 LYS HB2 H 1 1.5 . . 2 . . . . . . . . 1393 1 69 . 1 1 32 32 LYS HB3 H 1 1.81 . . 2 . . . . . . . . 1393 1 70 . 1 1 32 32 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 1393 1 71 . 1 1 32 32 LYS HG3 H 1 1.45 . . 1 . . . . . . . . 1393 1 72 . 1 1 32 32 LYS HD2 H 1 1.26 . . 1 . . . . . . . . 1393 1 73 . 1 1 32 32 LYS HD3 H 1 1.26 . . 1 . . . . . . . . 1393 1 74 . 1 1 33 33 ILE H H 1 8.07 . . 1 . . . . . . . . 1393 1 75 . 1 1 33 33 ILE HA H 1 3.97 . . 1 . . . . . . . . 1393 1 76 . 1 1 33 33 ILE HB H 1 1.74 . . 1 . . . . . . . . 1393 1 77 . 1 1 33 33 ILE HG12 H 1 1.17 . . 2 . . . . . . . . 1393 1 78 . 1 1 33 33 ILE HG13 H 1 1.45 . . 2 . . . . . . . . 1393 1 79 . 1 1 33 33 ILE HG21 H 1 .9 . . 1 . . . . . . . . 1393 1 80 . 1 1 33 33 ILE HG22 H 1 .9 . . 1 . . . . . . . . 1393 1 81 . 1 1 33 33 ILE HG23 H 1 .9 . . 1 . . . . . . . . 1393 1 82 . 1 1 33 33 ILE HD11 H 1 .71 . . 1 . . . . . . . . 1393 1 83 . 1 1 33 33 ILE HD12 H 1 .71 . . 1 . . . . . . . . 1393 1 84 . 1 1 33 33 ILE HD13 H 1 .71 . . 1 . . . . . . . . 1393 1 85 . 1 1 34 34 GLY H H 1 8.12 . . 1 . . . . . . . . 1393 1 86 . 1 1 34 34 GLY HA2 H 1 3.85 . . 2 . . . . . . . . 1393 1 87 . 1 1 34 34 GLY HA3 H 1 4.25 . . 2 . . . . . . . . 1393 1 88 . 1 1 35 35 VAL H H 1 7.46 . . 1 . . . . . . . . 1393 1 89 . 1 1 35 35 VAL HA H 1 4.93 . . 1 . . . . . . . . 1393 1 90 . 1 1 35 35 VAL HB H 1 2.44 . . 1 . . . . . . . . 1393 1 91 . 1 1 35 35 VAL HG11 H 1 .66 . . 2 . . . . . . . . 1393 1 92 . 1 1 35 35 VAL HG12 H 1 .66 . . 2 . . . . . . . . 1393 1 93 . 1 1 35 35 VAL HG13 H 1 .66 . . 2 . . . . . . . . 1393 1 94 . 1 1 35 35 VAL HG21 H 1 .68 . . 2 . . . . . . . . 1393 1 95 . 1 1 35 35 VAL HG22 H 1 .68 . . 2 . . . . . . . . 1393 1 96 . 1 1 35 35 VAL HG23 H 1 .68 . . 2 . . . . . . . . 1393 1 97 . 1 1 55 55 GLU H H 1 8.67 . . 1 . . . . . . . . 1393 1 98 . 1 1 55 55 GLU HA H 1 3.5 . . 1 . . . . . . . . 1393 1 99 . 1 1 55 55 GLU HB2 H 1 2.03 . . 2 . . . . . . . . 1393 1 100 . 1 1 55 55 GLU HB3 H 1 2.17 . . 2 . . . . . . . . 1393 1 101 . 1 1 55 55 GLU HG2 H 1 1.45 . . 1 . . . . . . . . 1393 1 102 . 1 1 55 55 GLU HG3 H 1 1.45 . . 1 . . . . . . . . 1393 1 103 . 1 1 56 56 GLU H H 1 9.73 . . 1 . . . . . . . . 1393 1 104 . 1 1 56 56 GLU HA H 1 4.04 . . 1 . . . . . . . . 1393 1 105 . 1 1 56 56 GLU HB2 H 1 2.08 . . 2 . . . . . . . . 1393 1 106 . 1 1 56 56 GLU HB3 H 1 2.17 . . 2 . . . . . . . . 1393 1 107 . 1 1 56 56 GLU HG2 H 1 2.45 . . 1 . . . . . . . . 1393 1 108 . 1 1 56 56 GLU HG3 H 1 2.45 . . 1 . . . . . . . . 1393 1 109 . 1 1 57 57 LYS H H 1 7.11 . . 1 . . . . . . . . 1393 1 110 . 1 1 57 57 LYS HA H 1 4.08 . . 1 . . . . . . . . 1393 1 111 . 1 1 57 57 LYS HB2 H 1 1.6 . . 2 . . . . . . . . 1393 1 112 . 1 1 57 57 LYS HB3 H 1 1.8 . . 2 . . . . . . . . 1393 1 113 . 1 1 58 58 VAL H H 1 8.08 . . 1 . . . . . . . . 1393 1 114 . 1 1 58 58 VAL HA H 1 3.2 . . 1 . . . . . . . . 1393 1 115 . 1 1 58 58 VAL HB H 1 1.84 . . 1 . . . . . . . . 1393 1 116 . 1 1 58 58 VAL HG11 H 1 5.98 . . 2 . . . . . . . . 1393 1 117 . 1 1 58 58 VAL HG12 H 1 5.98 . . 2 . . . . . . . . 1393 1 118 . 1 1 58 58 VAL HG13 H 1 5.98 . . 2 . . . . . . . . 1393 1 119 . 1 1 58 58 VAL HG21 H 1 6.06 . . 2 . . . . . . . . 1393 1 120 . 1 1 58 58 VAL HG22 H 1 6.06 . . 2 . . . . . . . . 1393 1 121 . 1 1 58 58 VAL HG23 H 1 6.06 . . 2 . . . . . . . . 1393 1 122 . 1 1 59 59 ASN H H 1 8.35 . . 1 . . . . . . . . 1393 1 123 . 1 1 59 59 ASN HA H 1 4.25 . . 1 . . . . . . . . 1393 1 124 . 1 1 59 59 ASN HB2 H 1 2.82 . . 2 . . . . . . . . 1393 1 125 . 1 1 59 59 ASN HB3 H 1 2.87 . . 2 . . . . . . . . 1393 1 126 . 1 1 59 59 ASN HD21 H 1 6.76 . . 2 . . . . . . . . 1393 1 127 . 1 1 59 59 ASN HD22 H 1 7.55 . . 2 . . . . . . . . 1393 1 128 . 1 1 60 60 SER H H 1 7.72 . . 1 . . . . . . . . 1393 1 129 . 1 1 60 60 SER HA H 1 4.33 . . 1 . . . . . . . . 1393 1 130 . 1 1 60 60 SER HB2 H 1 3.93 . . 2 . . . . . . . . 1393 1 131 . 1 1 60 60 SER HB3 H 1 4.05 . . 2 . . . . . . . . 1393 1 132 . 1 1 61 61 MET H H 1 8.09 . . 1 . . . . . . . . 1393 1 133 . 1 1 61 61 MET HA H 1 4.36 . . 1 . . . . . . . . 1393 1 134 . 1 1 61 61 MET HB2 H 1 2.2 . . 2 . . . . . . . . 1393 1 135 . 1 1 61 61 MET HB3 H 1 2.37 . . 2 . . . . . . . . 1393 1 136 . 1 1 61 61 MET HG2 H 1 2.15 . . 1 . . . . . . . . 1393 1 137 . 1 1 61 61 MET HG3 H 1 2.15 . . 1 . . . . . . . . 1393 1 138 . 1 1 62 62 LYS H H 1 8.94 . . 1 . . . . . . . . 1393 1 139 . 1 1 62 62 LYS HA H 1 3.8 . . 1 . . . . . . . . 1393 1 140 . 1 1 62 62 LYS HB2 H 1 1.51 . . 2 . . . . . . . . 1393 1 141 . 1 1 62 62 LYS HB3 H 1 1.78 . . 2 . . . . . . . . 1393 1 142 . 1 1 62 62 LYS HG2 H 1 .42 . . 1 . . . . . . . . 1393 1 143 . 1 1 62 62 LYS HG3 H 1 .42 . . 1 . . . . . . . . 1393 1 144 . 1 1 62 62 LYS HD2 H 1 1.2 . . 1 . . . . . . . . 1393 1 145 . 1 1 62 62 LYS HD3 H 1 1.2 . . 1 . . . . . . . . 1393 1 146 . 1 1 63 63 SER H H 1 7.76 . . 1 . . . . . . . . 1393 1 147 . 1 1 63 63 SER HA H 1 4.16 . . 1 . . . . . . . . 1393 1 148 . 1 1 63 63 SER HB2 H 1 3.95 . . 2 . . . . . . . . 1393 1 149 . 1 1 63 63 SER HB3 H 1 4.05 . . 2 . . . . . . . . 1393 1 150 . 1 1 64 64 TRP H H 1 7.93 . . 1 . . . . . . . . 1393 1 151 . 1 1 64 64 TRP HA H 1 3.95 . . 1 . . . . . . . . 1393 1 152 . 1 1 64 64 TRP HB2 H 1 3.2 . . 2 . . . . . . . . 1393 1 153 . 1 1 64 64 TRP HB3 H 1 3.55 . . 2 . . . . . . . . 1393 1 154 . 1 1 64 64 TRP HD1 H 1 6.83 . . 1 . . . . . . . . 1393 1 155 . 1 1 64 64 TRP HE1 H 1 10.19 . . 1 . . . . . . . . 1393 1 156 . 1 1 64 64 TRP HE3 H 1 7.19 . . 1 . . . . . . . . 1393 1 157 . 1 1 64 64 TRP HZ3 H 1 6.48 . . 1 . . . . . . . . 1393 1 158 . 1 1 64 64 TRP HH2 H 1 6.18 . . 1 . . . . . . . . 1393 1 159 . 1 1 65 65 LEU H H 1 8.51 . . 1 . . . . . . . . 1393 1 160 . 1 1 65 65 LEU HA H 1 3.91 . . 1 . . . . . . . . 1393 1 161 . 1 1 65 65 LEU HB2 H 1 1.38 . . 2 . . . . . . . . 1393 1 162 . 1 1 65 65 LEU HB3 H 1 2.16 . . 2 . . . . . . . . 1393 1 163 . 1 1 65 65 LEU HG H 1 2.04 . . 1 . . . . . . . . 1393 1 164 . 1 1 65 65 LEU HD11 H 1 .04 . . 2 . . . . . . . . 1393 1 165 . 1 1 65 65 LEU HD12 H 1 .04 . . 2 . . . . . . . . 1393 1 166 . 1 1 65 65 LEU HD13 H 1 .04 . . 2 . . . . . . . . 1393 1 167 . 1 1 65 65 LEU HD21 H 1 .95 . . 2 . . . . . . . . 1393 1 168 . 1 1 65 65 LEU HD22 H 1 .95 . . 2 . . . . . . . . 1393 1 169 . 1 1 65 65 LEU HD23 H 1 .95 . . 2 . . . . . . . . 1393 1 170 . 1 1 66 66 SER H H 1 7.64 . . 1 . . . . . . . . 1393 1 171 . 1 1 66 66 SER HA H 1 4.65 . . 1 . . . . . . . . 1393 1 172 . 1 1 66 66 SER HB2 H 1 4.12 . . 1 . . . . . . . . 1393 1 173 . 1 1 66 66 SER HB3 H 1 4.12 . . 1 . . . . . . . . 1393 1 stop_ save_