################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5735 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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_1 . 5735 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 ASP HB3 H 1 2.66 . . . . . . . . . . . 5735 1 2 . 1 1 1 1 ASP HB2 H 1 2.84 . . . . . . . . . . . 5735 1 3 . 1 1 1 1 ASP HA H 1 4.1 . . . . . . . . . . . 5735 1 4 . 1 1 2 2 ALA H H 1 8.59 . . . . . . . . . . . 5735 1 5 . 1 1 2 2 ALA HA H 1 4.32 . . . . . . . . . . . 5735 1 6 . 1 1 2 2 ALA HB1 H 1 1.18 . . . . . . . . . . . 5735 1 7 . 1 1 2 2 ALA HB2 H 1 1.18 . . . . . . . . . . . 5735 1 8 . 1 1 2 2 ALA HB3 H 1 1.18 . . . . . . . . . . . 5735 1 9 . 1 1 3 3 GLU H H 1 8.05 . . . . . . . . . . . 5735 1 10 . 1 1 3 3 GLU HB3 H 1 1.67 . . . . . . . . . . . 5735 1 11 . 1 1 3 3 GLU HG2 H 1 2.17 . . . . . . . . . . . 5735 1 12 . 1 1 3 3 GLU HA H 1 4.2 . . . . . . . . . . . 5735 1 13 . 1 1 3 3 GLU HB2 H 1 1.83 . . . . . . . . . . . 5735 1 14 . 1 1 4 4 PHE H H 1 7.94 . . . . . . . . . . . 5735 1 15 . 1 1 4 4 PHE HB3 H 1 2.79 . . . . . . . . . . . 5735 1 16 . 1 1 4 4 PHE HD1 H 1 7.23 . . . . . . . . . . . 5735 1 17 . 1 1 4 4 PHE HD2 H 1 7.23 . . . . . . . . . . . 5735 1 18 . 1 1 4 4 PHE HA H 1 4.52 . . . . . . . . . . . 5735 1 19 . 1 1 4 4 PHE HB2 H 1 3.02 . . . . . . . . . . . 5735 1 20 . 1 1 5 5 GLY H H 1 8.32 . . . . . . . . . . . 5735 1 21 . 1 1 5 5 GLY HA2 H 1 3.78 . . . . . . . . . . . 5735 1 22 . 1 1 5 5 GLY HA3 H 1 3.72 . . . . . . . . . . . 5735 1 23 . 1 1 6 6 HIS H H 1 8.18 . . . . . . . . . . . 5735 1 24 . 1 1 6 6 HIS HB3 H 1 2.96 . . . . . . . . . . . 5735 1 25 . 1 1 6 6 HIS HD2 H 1 8.95 . . . . . . . . . . . 5735 1 26 . 1 1 6 6 HIS HE1 H 1 7.35 . . . . . . . . . . . 5735 1 27 . 1 1 6 6 HIS HA H 1 4.62 . . . . . . . . . . . 5735 1 28 . 1 1 6 6 HIS HB2 H 1 3.08 . . . . . . . . . . . 5735 1 29 . 1 1 7 7 ASP H H 1 8.43 . . . . . . . . . . . 5735 1 30 . 1 1 7 7 ASP HB3 H 1 2.52 . . . . . . . . . . . 5735 1 31 . 1 1 7 7 ASP HA H 1 4.63 . . . . . . . . . . . 5735 1 32 . 1 1 7 7 ASP HB2 H 1 2.78 . . . . . . . . . . . 5735 1 33 . 1 1 8 8 SER H H 1 8 . . . . . . . . . . . 5735 1 34 . 1 1 8 8 SER HB3 H 1 3.54 . . . . . . . . . . . 5735 1 35 . 1 1 8 8 SER HA H 1 4.24 . . . . . . . . . . . 5735 1 36 . 1 1 8 8 SER HB2 H 1 3.61 . . . . . . . . . . . 5735 1 37 . 1 1 9 9 GLY H H 1 8.04 . . . . . . . . . . . 5735 1 38 . 1 1 9 9 GLY HA2 H 1 3.72 . . . . . . . . . . . 5735 1 39 . 1 1 9 9 GLY HA3 H 1 3.63 . . . . . . . . . . . 5735 1 40 . 1 1 10 10 PHE H H 1 8.04 . . . . . . . . . . . 5735 1 41 . 1 1 10 10 PHE HB3 H 1 2.72 . . . . . . . . . . . 5735 1 42 . 1 1 10 10 PHE HD1 H 1 7.22 . . . . . . . . . . . 5735 1 43 . 1 1 10 10 PHE HD2 H 1 7.22 . . . . . . . . . . . 5735 1 44 . 1 1 10 10 PHE HA H 1 4.55 . . . . . . . . . . . 5735 1 45 . 1 1 10 10 PHE HB2 H 1 2.99 . . . . . . . . . . . 5735 1 46 . 1 1 11 11 GLU H H 1 8.27 . . . . . . . . . . . 5735 1 47 . 1 1 11 11 GLU HB3 H 1 1.72 . . . . . . . . . . . 5735 1 48 . 1 1 11 11 GLU HG2 H 1 2.26 . . . . . . . . . . . 5735 1 49 . 1 1 11 11 GLU HG3 H 1 2.26 . . . . . . . . . . . 5735 1 50 . 1 1 11 11 GLU HA H 1 4.33 . . . . . . . . . . . 5735 1 51 . 1 1 11 11 GLU HB2 H 1 1.89 . . . . . . . . . . . 5735 1 52 . 1 1 12 12 VAL H H 1 7.72 . . . . . . . . . . . 5735 1 53 . 1 1 12 12 VAL HG11 H 1 0.81 . . . . . . . . . . . 5735 1 54 . 1 1 12 12 VAL HG12 H 1 0.81 . . . . . . . . . . . 5735 1 55 . 1 1 12 12 VAL HG13 H 1 0.81 . . . . . . . . . . . 5735 1 56 . 1 1 12 12 VAL HG21 H 1 0.81 . . . . . . . . . . . 5735 1 57 . 1 1 12 12 VAL HG22 H 1 0.81 . . . . . . . . . . . 5735 1 58 . 1 1 12 12 VAL HG23 H 1 0.81 . . . . . . . . . . . 5735 1 59 . 1 1 12 12 VAL HA H 1 4.19 . . . . . . . . . . . 5735 1 60 . 1 1 12 12 VAL HB H 1 1.93 . . . . . . . . . . . 5735 1 61 . 1 1 13 13 ARG H H 1 8.17 . . . . . . . . . . . 5735 1 62 . 1 1 13 13 ARG HB3 H 1 1.51 . . . . . . . . . . . 5735 1 63 . 1 1 13 13 ARG HG2 H 1 1.43 . . . . . . . . . . . 5735 1 64 . 1 1 13 13 ARG HG3 H 1 1.43 . . . . . . . . . . . 5735 1 65 . 1 1 13 13 ARG HD2 H 1 3.08 . . . . . . . . . . . 5735 1 66 . 1 1 13 13 ARG HD3 H 1 3.08 . . . . . . . . . . . 5735 1 67 . 1 1 13 13 ARG HE H 1 7.55 . . . . . . . . . . . 5735 1 68 . 1 1 13 13 ARG HA H 1 4.23 . . . . . . . . . . . 5735 1 69 . 1 1 13 13 ARG HB2 H 1 1.63 . . . . . . . . . . . 5735 1 70 . 1 1 14 14 HIS H H 1 8.23 . . . . . . . . . . . 5735 1 71 . 1 1 14 14 HIS HB3 H 1 2.94 . . . . . . . . . . . 5735 1 72 . 1 1 14 14 HIS HD2 H 1 8.95 . . . . . . . . . . . 5735 1 73 . 1 1 14 14 HIS HE1 H 1 7.35 . . . . . . . . . . . 5735 1 74 . 1 1 14 14 HIS HA H 1 4.6 . . . . . . . . . . . 5735 1 75 . 1 1 14 14 HIS HB2 H 1 3.05 . . . . . . . . . . . 5735 1 76 . 1 1 15 15 GLN H H 1 8.11 . . . . . . . . . . . 5735 1 77 . 1 1 15 15 GLN HB3 H 1 1.74 . . . . . . . . . . . 5735 1 78 . 1 1 15 15 GLN HG2 H 1 2.10 . . . . . . . . . . . 5735 1 79 . 1 1 15 15 GLN HG3 H 1 2.10 . . . . . . . . . . . 5735 1 80 . 1 1 15 15 GLN HE21 H 1 7.30 . . . . . . . . . . . 5735 1 81 . 1 1 15 15 GLN HE22 H 1 6.87 . . . . . . . . . . . 5735 1 82 . 1 1 15 15 GLN HA H 1 4.23 . . . . . . . . . . . 5735 1 83 . 1 1 15 15 GLN HB2 H 1 1.86 . . . . . . . . . . . 5735 1 84 . 1 1 16 16 LYS H H 1 8.23 . . . . . . . . . . . 5735 1 85 . 1 1 16 16 LYS HB3 H 1 1.61 . . . . . . . . . . . 5735 1 86 . 1 1 16 16 LYS HG2 H 1 1.28 . . . . . . . . . . . 5735 1 87 . 1 1 16 16 LYS HG3 H 1 1.28 . . . . . . . . . . . 5735 1 88 . 1 1 16 16 LYS HD2 H 1 1.49 . . . . . . . . . . . 5735 1 89 . 1 1 16 16 LYS HD3 H 1 1.49 . . . . . . . . . . . 5735 1 90 . 1 1 16 16 LYS HE2 H 1 2.71 . . . . . . . . . . . 5735 1 91 . 1 1 16 16 LYS HE3 H 1 2.71 . . . . . . . . . . . 5735 1 92 . 1 1 16 16 LYS HZ1 H 1 7.77 . . . . . . . . . . . 5735 1 93 . 1 1 16 16 LYS HZ2 H 1 7.77 . . . . . . . . . . . 5735 1 94 . 1 1 16 16 LYS HZ3 H 1 7.77 . . . . . . . . . . . 5735 1 95 . 1 1 16 16 LYS HA H 1 4.24 . . . . . . . . . . . 5735 1 96 . 1 1 16 16 LYS HB2 H 1 1.61 . . . . . . . . . . . 5735 1 97 . 1 1 17 17 LEU H H 1 7.99 . . . . . . . . . . . 5735 1 98 . 1 1 17 17 LEU HB3 H 1 1.42 . . . . . . . . . . . 5735 1 99 . 1 1 17 17 LEU HD11 H 1 0.84 . . . . . . . . . . . 5735 1 100 . 1 1 17 17 LEU HD12 H 1 0.84 . . . . . . . . . . . 5735 1 101 . 1 1 17 17 LEU HD13 H 1 0.84 . . . . . . . . . . . 5735 1 102 . 1 1 17 17 LEU HD21 H 1 0.78 . . . . . . . . . . . 5735 1 103 . 1 1 17 17 LEU HD22 H 1 0.78 . . . . . . . . . . . 5735 1 104 . 1 1 17 17 LEU HD23 H 1 0.78 . . . . . . . . . . . 5735 1 105 . 1 1 17 17 LEU HG H 1 1.54 . . . . . . . . . . . 5735 1 106 . 1 1 17 17 LEU HA H 1 4.32 . . . . . . . . . . . 5735 1 107 . 1 1 17 17 LEU HB2 H 1 1.34 . . . . . . . . . . . 5735 1 108 . 1 1 18 18 VAL H H 1 7.73 . . . . . . . . . . . 5735 1 109 . 1 1 18 18 VAL HG11 H 1 0.70 . . . . . . . . . . . 5735 1 110 . 1 1 18 18 VAL HG12 H 1 0.70 . . . . . . . . . . . 5735 1 111 . 1 1 18 18 VAL HG13 H 1 0.70 . . . . . . . . . . . 5735 1 112 . 1 1 18 18 VAL HG21 H 1 0.70 . . . . . . . . . . . 5735 1 113 . 1 1 18 18 VAL HG22 H 1 0.70 . . . . . . . . . . . 5735 1 114 . 1 1 18 18 VAL HG23 H 1 0.70 . . . . . . . . . . . 5735 1 115 . 1 1 18 18 VAL HA H 1 4.08 . . . . . . . . . . . 5735 1 116 . 1 1 18 18 VAL HB H 1 1.84 . . . . . . . . . . . 5735 1 117 . 1 1 19 19 PHE H H 1 7.92 . . . . . . . . . . . 5735 1 118 . 1 1 19 19 PHE HB3 H 1 2.72 . . . . . . . . . . . 5735 1 119 . 1 1 19 19 PHE HD1 H 1 7.18 . . . . . . . . . . . 5735 1 120 . 1 1 19 19 PHE HD2 H 1 7.18 . . . . . . . . . . . 5735 1 121 . 1 1 19 19 PHE HE1 H 1 7.23 . . . . . . . . . . . 5735 1 122 . 1 1 19 19 PHE HE2 H 1 7.23 . . . . . . . . . . . 5735 1 123 . 1 1 19 19 PHE HA H 1 4.52 . . . . . . . . . . . 5735 1 124 . 1 1 19 19 PHE HB2 H 1 2.94 . . . . . . . . . . . 5735 1 125 . 1 1 20 20 PHE H H 1 8.1 . . . . . . . . . . . 5735 1 126 . 1 1 20 20 PHE HB3 H 1 2.81 . . . . . . . . . . . 5735 1 127 . 1 1 20 20 PHE HD1 H 1 7.23 . . . . . . . . . . . 5735 1 128 . 1 1 20 20 PHE HD2 H 1 7.23 . . . . . . . . . . . 5735 1 129 . 1 1 20 20 PHE HE1 H 1 7.16 . . . . . . . . . . . 5735 1 130 . 1 1 20 20 PHE HE2 H 1 7.16 . . . . . . . . . . . 5735 1 131 . 1 1 20 20 PHE HA H 1 4.56 . . . . . . . . . . . 5735 1 132 . 1 1 20 20 PHE HB2 H 1 3.02 . . . . . . . . . . . 5735 1 133 . 1 1 21 21 ALA H H 1 8.18 . . . . . . . . . . . 5735 1 134 . 1 1 21 21 ALA HA H 1 4.31 . . . . . . . . . . . 5735 1 135 . 1 1 21 21 ALA HB1 H 1 1.21 . . . . . . . . . . . 5735 1 136 . 1 1 21 21 ALA HB2 H 1 1.21 . . . . . . . . . . . 5735 1 137 . 1 1 21 21 ALA HB3 H 1 1.21 . . . . . . . . . . . 5735 1 138 . 1 1 22 22 GLU H H 1 8.02 . . . . . . . . . . . 5735 1 139 . 1 1 22 22 GLU HB3 H 1 1.74 . . . . . . . . . . . 5735 1 140 . 1 1 22 22 GLU HG2 H 1 2.25 . . . . . . . . . . . 5735 1 141 . 1 1 22 22 GLU HG3 H 1 2.25 . . . . . . . . . . . 5735 1 142 . 1 1 22 22 GLU HA H 1 4.3 . . . . . . . . . . . 5735 1 143 . 1 1 22 22 GLU HB2 H 1 1.89 . . . . . . . . . . . 5735 1 144 . 1 1 23 23 ASP H H 1 8.27 . . . . . . . . . . . 5735 1 145 . 1 1 23 23 ASP HB3 H 1 2.72 . . . . . . . . . . . 5735 1 146 . 1 1 23 23 ASP HA H 1 4.6 . . . . . . . . . . . 5735 1 147 . 1 1 23 23 ASP HB2 H 1 2.52 . . . . . . . . . . . 5735 1 148 . 1 1 24 24 VAL H H 1 7.66 . . . . . . . . . . . 5735 1 149 . 1 1 24 24 VAL HG11 H 1 0.85 . . . . . . . . . . . 5735 1 150 . 1 1 24 24 VAL HG12 H 1 0.85 . . . . . . . . . . . 5735 1 151 . 1 1 24 24 VAL HG13 H 1 0.85 . . . . . . . . . . . 5735 1 152 . 1 1 24 24 VAL HG21 H 1 0.81 . . . . . . . . . . . 5735 1 153 . 1 1 24 24 VAL HG22 H 1 0.81 . . . . . . . . . . . 5735 1 154 . 1 1 24 24 VAL HG23 H 1 0.81 . . . . . . . . . . . 5735 1 155 . 1 1 24 24 VAL HA H 1 4.15 . . . . . . . . . . . 5735 1 156 . 1 1 24 24 VAL HB H 1 1.98 . . . . . . . . . . . 5735 1 157 . 1 1 25 25 GLY H H 1 8.15 . . . . . . . . . . . 5735 1 158 . 1 1 25 25 GLY HA2 H 1 3.81 . . . . . . . . . . . 5735 1 159 . 1 1 25 25 GLY HA3 H 1 3.72 . . . . . . . . . . . 5735 1 160 . 1 1 26 26 SER H H 1 7.95 . . . . . . . . . . . 5735 1 161 . 1 1 26 26 SER HB3 H 1 3.52 . . . . . . . . . . . 5735 1 162 . 1 1 26 26 SER HA H 1 4.33 . . . . . . . . . . . 5735 1 163 . 1 1 26 26 SER HB2 H 1 3.59 . . . . . . . . . . . 5735 1 164 . 1 1 27 27 ASN H H 1 8.23 . . . . . . . . . . . 5735 1 165 . 1 1 27 27 ASN HB3 H 1 2.46 . . . . . . . . . . . 5735 1 166 . 1 1 27 27 ASN HD21 H 1 7.37 . . . . . . . . . . . 5735 1 167 . 1 1 27 27 ASN HD22 H 1 6.93 . . . . . . . . . . . 5735 1 168 . 1 1 27 27 ASN HA H 1 4.6 . . . . . . . . . . . 5735 1 169 . 1 1 27 27 ASN HB2 H 1 2.55 . . . . . . . . . . . 5735 1 170 . 1 1 28 28 LYS H H 1 7.92 . . . . . . . . . . . 5735 1 171 . 1 1 28 28 LYS HB3 H 1 1.58 . . . . . . . . . . . 5735 1 172 . 1 1 28 28 LYS HG2 H 1 1.33 . . . . . . . . . . . 5735 1 173 . 1 1 28 28 LYS HG3 H 1 1.33 . . . . . . . . . . . 5735 1 174 . 1 1 28 28 LYS HD2 H 1 1.51 . . . . . . . . . . . 5735 1 175 . 1 1 28 28 LYS HD3 H 1 1.51 . . . . . . . . . . . 5735 1 176 . 1 1 28 28 LYS HE2 H 1 2.76 . . . . . . . . . . . 5735 1 177 . 1 1 28 28 LYS HE3 H 1 2.76 . . . . . . . . . . . 5735 1 178 . 1 1 28 28 LYS HZ1 H 1 7.70 . . . . . . . . . . . 5735 1 179 . 1 1 28 28 LYS HZ2 H 1 7.70 . . . . . . . . . . . 5735 1 180 . 1 1 28 28 LYS HZ3 H 1 7.70 . . . . . . . . . . . 5735 1 181 . 1 1 28 28 LYS HA H 1 4.14 . . . . . . . . . . . 5735 1 182 . 1 1 28 28 LYS HB2 H 1 1.71 . . . . . . . . . . . 5735 1 stop_ save_