################################### # 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 5994 _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 '2D NOESY' 1 $sample_1 . 5994 1 2 '2D TOCSY' 1 $sample_1 . 5994 1 3 DQF-COSY 1 $sample_1 . 5994 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.Ambiguity_set_ID _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 GLN H H 1 7.707 . . . . . . . . . . . . 5994 1 2 . 1 1 1 1 GLN HA H 1 3.964 . . . . . . . . . . . . 5994 1 3 . 1 1 1 1 GLN HB2 H 1 1.653 . . 2 . . . . . . . . . 5994 1 4 . 1 1 1 1 GLN HG2 H 1 2.094 . . 2 . . . . . . . . . 5994 1 5 . 1 1 2 2 PRO HA H 1 4.161 . . . . . . . . . . . . 5994 1 6 . 1 1 2 2 PRO HB2 H 1 1.98 . . 2 . . . . . . . . . 5994 1 7 . 1 1 2 2 PRO HG2 H 1 1.71 . . . . . . . . . . . . 5994 1 8 . 1 1 2 2 PRO HG3 H 1 1.587 . . . . . . . . . . . . 5994 1 9 . 1 1 2 2 PRO HD2 H 1 3.441 . . 2 . . . . . . . . . 5994 1 10 . 1 1 3 3 LEU H H 1 8.028 . . . . . . . . . . . . 5994 1 11 . 1 1 3 3 LEU HA H 1 4.243 . . . . . . . . . . . . 5994 1 12 . 1 1 3 3 LEU HB2 H 1 1.191 . . 2 . . . . . . . . . 5994 1 13 . 1 1 3 3 LEU HG H 1 1.191 . . . . . . . . . . . . 5994 1 14 . 1 1 3 3 LEU HD11 H 1 0.623 . . 2 . . . . . . . . . 5994 1 15 . 1 1 3 3 LEU HD12 H 1 0.623 . . 2 . . . . . . . . . 5994 1 16 . 1 1 3 3 LEU HD13 H 1 0.623 . . 2 . . . . . . . . . 5994 1 17 . 1 1 4 4 PRO HA H 1 4.155 . . . . . . . . . . . . 5994 1 18 . 1 1 4 4 PRO HB2 H 1 1.98 . . 2 . . . . . . . . . 5994 1 19 . 1 1 4 4 PRO HG2 H 1 1.724 . . . . . . . . . . . . 5994 1 20 . 1 1 4 4 PRO HG3 H 1 1.592 . . . . . . . . . . . . 5994 1 21 . 1 1 4 4 PRO HD2 H 1 3.408 . . 2 . . . . . . . . . 5994 1 22 . 1 1 5 5 ASP H H 1 7.789 . . . . . . . . . . . . 5994 1 23 . 1 1 5 5 ASP HA H 1 4.281 . . . . . . . . . . . . 5994 1 24 . 1 1 5 5 ASP HB2 H 1 2.462 . . . . . . . . . . . . 5994 1 25 . 1 1 5 5 ASP HB3 H 1 2.362 . . . . . . . . . . . . 5994 1 26 . 1 1 6 6 CYS H H 1 7.858 . . . . . . . . . . . . 5994 1 27 . 1 1 6 6 CYS HA H 1 4.053 . . . . . . . . . . . . 5994 1 28 . 1 1 6 6 CYS HB2 H 1 2.998 . . 2 . . . . . . . . . 5994 1 29 . 1 1 7 7 CYS H H 1 8.91 . . . . . . . . . . . . 5994 1 30 . 1 1 7 7 CYS HA H 1 4.492 . . . . . . . . . . . . 5994 1 31 . 1 1 7 7 CYS HB2 H 1 2.998 . . 2 . . . . . . . . . 5994 1 32 . 1 1 8 8 ARG H H 1 8.284 . . . . . . . . . . . . 5994 1 33 . 1 1 8 8 ARG HA H 1 3.931 . . . . . . . . . . . . 5994 1 34 . 1 1 8 8 ARG HB2 H 1 1.482 . . . . . . . . . . . . 5994 1 35 . 1 1 8 8 ARG HG2 H 1 1.282 . . 2 . . . . . . . . . 5994 1 36 . 1 1 8 8 ARG HD2 H 1 2.904 . . 2 . . . . . . . . . 5994 1 37 . 1 1 8 8 ARG HH11 H 1 7.412 . . . . . . . . . . . . 5994 1 38 . 1 1 8 8 ARG HH21 H 1 6.714 . . . . . . . . . . . . 5994 1 39 . 1 1 9 9 GLN H H 1 8.166 . . . . . . . . . . . . 5994 1 40 . 1 1 9 9 GLN HA H 1 4.264 . . . . . . . . . . . . 5994 1 41 . 1 1 9 9 GLN HB2 H 1 1.575 . . 2 . . . . . . . . . 5994 1 42 . 1 1 9 9 GLN HG2 H 1 2.033 . . 2 . . . . . . . . . 5994 1 43 . 1 1 10 10 LYS H H 1 7.757 . . . . . . . . . . . . 5994 1 44 . 1 1 10 10 LYS HA H 1 3.944 . . . . . . . . . . . . 5994 1 45 . 1 1 10 10 LYS HB2 H 1 1.243 . . 2 . . . . . . . . . 5994 1 46 . 1 1 10 10 LYS HG2 H 1 1.019 . . 2 . . . . . . . . . 5994 1 47 . 1 1 10 10 LYS HD2 H 1 2.979 . . 2 . . . . . . . . . 5994 1 48 . 1 1 11 11 THR H H 1 8.139 . . . . . . . . . . . . 5994 1 49 . 1 1 11 11 THR HA H 1 4.043 . . . . . . . . . . . . 5994 1 50 . 1 1 11 11 THR HB H 1 3.659 . . . . . . . . . . . . 5994 1 51 . 1 1 11 11 THR HG1 H 1 3.575 . . 2 . . . . . . . . . 5994 1 52 . 1 1 12 12 CYS H H 1 7.434 . . . . . . . . . . . . 5994 1 53 . 1 1 12 12 CYS HA H 1 3.762 . . . . . . . . . . . . 5994 1 54 . 1 1 12 12 CYS HB2 H 1 2.494 . . 2 . . . . . . . . . 5994 1 55 . 1 1 13 13 SER H H 1 8.457 . . . . . . . . . . . . 5994 1 56 . 1 1 13 13 SER HA H 1 4.158 . . . . . . . . . . . . 5994 1 57 . 1 1 13 13 SER HB2 H 1 3.575 . . 2 . . . . . . . . . 5994 1 58 . 1 1 14 14 CYS H H 1 8.498 . . . . . . . . . . . . 5994 1 59 . 1 1 14 14 CYS HA H 1 4.201 . . . . . . . . . . . . 5994 1 60 . 1 1 14 14 CYS HB2 H 1 2.356 . . 2 . . . . . . . . . 5994 1 61 . 1 1 15 15 ARG H H 1 7.674 . . . . . . . . . . . . 5994 1 62 . 1 1 15 15 ARG HA H 1 3.798 . . . . . . . . . . . . 5994 1 63 . 1 1 15 15 ARG HB2 H 1 1.653 . . 2 . . . . . . . . . 5994 1 64 . 1 1 15 15 ARG HG2 H 1 1.362 . . 2 . . . . . . . . . 5994 1 65 . 1 1 15 15 ARG HD2 H 1 2.909 . . 2 . . . . . . . . . 5994 1 66 . 1 1 15 15 ARG HH11 H 1 6.615 . . . . . . . . . . . . 5994 1 67 . 1 1 15 15 ARG HH21 H 1 7.316 . . . . . . . . . . . . 5994 1 68 . 1 1 16 16 LEU H H 1 8.231 . . . . . . . . . . . . 5994 1 69 . 1 1 16 16 LEU HA H 1 4.174 . . . . . . . . . . . . 5994 1 70 . 1 1 16 16 LEU HB2 H 1 1.334 . . 2 . . . . . . . . . 5994 1 71 . 1 1 16 16 LEU HG H 1 1.334 . . . . . . . . . . . . 5994 1 72 . 1 1 16 16 LEU HD11 H 1 0.597 . . 2 . . . . . . . . . 5994 1 73 . 1 1 16 16 LEU HD12 H 1 0.597 . . 2 . . . . . . . . . 5994 1 74 . 1 1 16 16 LEU HD13 H 1 0.597 . . 2 . . . . . . . . . 5994 1 75 . 1 1 17 17 TYR H H 1 7.982 . . . . . . . . . . . . 5994 1 76 . 1 1 17 17 TYR HA H 1 4.353 . . . . . . . . . . . . 5994 1 77 . 1 1 17 17 TYR HB2 H 1 2.901 . . . . . . . . . . . . 5994 1 78 . 1 1 17 17 TYR HB3 H 1 2.57 . . 2 . . . . . . . . . 5994 1 79 . 1 1 18 18 GLU H H 1 8.057 . . . . . . . . . . . . 5994 1 80 . 1 1 18 18 GLU HA H 1 3.727 . . . . . . . . . . . . 5994 1 81 . 1 1 18 18 GLU HB2 H 1 1.765 . . 2 . . . . . . . . . 5994 1 82 . 1 1 18 18 GLU HG2 H 1 2.054 . . 2 . . . . . . . . . 5994 1 83 . 1 1 19 19 LEU H H 1 7.801 . . . . . . . . . . . . 5994 1 84 . 1 1 19 19 LEU HA H 1 3.907 . . 5 . . . . . . . . . 5994 1 85 . 1 1 19 19 LEU HB2 H 1 1.544 . . 5 . . . . . . . . . 5994 1 86 . 1 1 19 19 LEU HG H 1 1.279 . . 5 . . . . . . . . . 5994 1 87 . 1 1 19 19 LEU HD11 H 1 0.874 . . 5 . . . . . . . . . 5994 1 88 . 1 1 19 19 LEU HD12 H 1 0.874 . . 5 . . . . . . . . . 5994 1 89 . 1 1 19 19 LEU HD13 H 1 0.874 . . 5 . . . . . . . . . 5994 1 90 . 1 1 19 19 LEU HD21 H 1 0.573 . . 5 . . . . . . . . . 5994 1 91 . 1 1 19 19 LEU HD22 H 1 0.573 . . 5 . . . . . . . . . 5994 1 92 . 1 1 19 19 LEU HD23 H 1 0.573 . . 5 . . . . . . . . . 5994 1 93 . 1 1 20 20 LEU H H 1 7.801 . . 5 . . . . . . . . . 5994 1 94 . 1 1 20 20 LEU HA H 1 3.907 . . 5 . . . . . . . . . 5994 1 95 . 1 1 20 20 LEU HB2 H 1 1.544 . . 5 . . . . . . . . . 5994 1 96 . 1 1 20 20 LEU HG H 1 1.279 . . 5 . . . . . . . . . 5994 1 97 . 1 1 20 20 LEU HD11 H 1 0.874 . . 5 . . . . . . . . . 5994 1 98 . 1 1 20 20 LEU HD12 H 1 0.874 . . 5 . . . . . . . . . 5994 1 99 . 1 1 20 20 LEU HD13 H 1 0.874 . . 5 . . . . . . . . . 5994 1 100 . 1 1 20 20 LEU HD21 H 1 0.573 . . 5 . . . . . . . . . 5994 1 101 . 1 1 20 20 LEU HD22 H 1 0.573 . . 5 . . . . . . . . . 5994 1 102 . 1 1 20 20 LEU HD23 H 1 0.573 . . 5 . . . . . . . . . 5994 1 103 . 1 1 21 21 HIS H H 1 7.614 . . . . . . . . . . . . 5994 1 104 . 1 1 21 21 HIS HA H 1 4.276 . . . . . . . . . . . . 5994 1 105 . 1 1 21 21 HIS HB3 H 1 2.801 . . . . . . . . . . . . 5994 1 106 . 1 1 21 21 HIS HD2 H 1 7.864 . . . . . . . . . . . . 5994 1 107 . 1 1 21 21 HIS HE2 H 1 6.843 . . . . . . . . . . . . 5994 1 108 . 1 1 22 22 GLY H H 1 8.406 . . . . . . . . . . . . 5994 1 109 . 1 1 22 22 GLY HA2 H 1 4.087 . . . . . . . . . . . . 5994 1 110 . 1 1 23 23 ALA H H 1 8.289 . . . . . . . . . . . . 5994 1 111 . 1 1 23 23 ALA HA H 1 4.335 . . . . . . . . . . . . 5994 1 112 . 1 1 23 23 ALA HB1 H 1 1.051 . . . . . . . . . . . . 5994 1 113 . 1 1 23 23 ALA HB2 H 1 1.051 . . . . . . . . . . . . 5994 1 114 . 1 1 23 23 ALA HB3 H 1 1.051 . . . . . . . . . . . . 5994 1 115 . 1 1 24 24 GLY H H 1 8.303 . . . . . . . . . . . . 5994 1 116 . 1 1 24 24 GLY HA2 H 1 3.656 . . . . . . . . . . . . 5994 1 117 . 1 1 25 25 ASN H H 1 8.08 . . . . . . . . . . . . 5994 1 118 . 1 1 25 25 ASN HA H 1 4.416 . . . . . . . . . . . . 5994 1 119 . 1 1 25 25 ASN HB2 H 1 2.449 . . . . . . . . . . . . 5994 1 120 . 1 1 26 26 HIS H H 1 8.222 . . . . . . . . . . . . 5994 1 121 . 1 1 26 26 HIS HA H 1 4.38 . . . . . . . . . . . . 5994 1 122 . 1 1 26 26 HIS HB2 H 1 2.87 . . . . . . . . . . . . 5994 1 123 . 1 1 26 26 HIS HD2 H 1 7.783 . . . . . . . . . . . . 5994 1 124 . 1 1 26 26 HIS HE2 H 1 6.615 . . . . . . . . . . . . 5994 1 125 . 1 1 27 27 ALA H H 1 8.322 . . . . . . . . . . . . 5994 1 126 . 1 1 27 27 ALA HA H 1 4.239 . . . . . . . . . . . . 5994 1 127 . 1 1 27 27 ALA HB1 H 1 1.245 . . . . . . . . . . . . 5994 1 128 . 1 1 27 27 ALA HB2 H 1 1.245 . . . . . . . . . . . . 5994 1 129 . 1 1 27 27 ALA HB3 H 1 1.245 . . . . . . . . . . . . 5994 1 130 . 1 1 28 28 ALA H H 1 7.955 . . . . . . . . . . . . 5994 1 131 . 1 1 28 28 ALA HA H 1 3.896 . . . . . . . . . . . . 5994 1 132 . 1 1 28 28 ALA HB1 H 1 1.255 . . . . . . . . . . . . 5994 1 133 . 1 1 28 28 ALA HB2 H 1 1.255 . . . . . . . . . . . . 5994 1 134 . 1 1 28 28 ALA HB3 H 1 1.255 . . . . . . . . . . . . 5994 1 135 . 1 1 29 29 GLY H H 1 8.53 . . . . . . . . . . . . 5994 1 136 . 1 1 29 29 GLY HA2 H 1 4.276 . . . . . . . . . . . . 5994 1 137 . 1 1 30 30 ILE H H 1 7.479 . . . . . . . . . . . . 5994 1 138 . 1 1 30 30 ILE HA H 1 4.073 . . . . . . . . . . . . 5994 1 139 . 1 1 30 30 ILE HB H 1 1.902 . . . . . . . . . . . . 5994 1 140 . 1 1 30 30 ILE HG12 H 1 1.757 . . . . . . . . . . . . 5994 1 141 . 1 1 30 30 ILE HG21 H 1 1.482 . . . . . . . . . . . . 5994 1 142 . 1 1 30 30 ILE HG22 H 1 1.482 . . . . . . . . . . . . 5994 1 143 . 1 1 30 30 ILE HG23 H 1 1.482 . . . . . . . . . . . . 5994 1 144 . 1 1 30 30 ILE HD11 H 1 1.097 . . . . . . . . . . . . 5994 1 145 . 1 1 30 30 ILE HD12 H 1 1.097 . . . . . . . . . . . . 5994 1 146 . 1 1 30 30 ILE HD13 H 1 1.097 . . . . . . . . . . . . 5994 1 147 . 1 1 31 31 LEU H H 1 8.11 . . 5 . . . . . . . . . 5994 1 148 . 1 1 31 31 LEU HA H 1 4.064 . . 5 . . . . . . . . . 5994 1 149 . 1 1 31 31 LEU HB2 H 1 1.339 . . 5 . . . . . . . . . 5994 1 150 . 1 1 31 31 LEU HG H 1 1.339 . . 5 . . . . . . . . . 5994 1 151 . 1 1 31 31 LEU HD11 H 1 0.581 . . 5 . . . . . . . . . 5994 1 152 . 1 1 31 31 LEU HD12 H 1 0.581 . . 5 . . . . . . . . . 5994 1 153 . 1 1 31 31 LEU HD13 H 1 0.581 . . 5 . . . . . . . . . 5994 1 154 . 1 1 32 32 THR H H 1 7.997 . . . . . . . . . . . . 5994 1 155 . 1 1 32 32 THR HA H 1 4.116 . . . . . . . . . . . . 5994 1 156 . 1 1 32 32 THR HB H 1 3.927 . . . . . . . . . . . . 5994 1 157 . 1 1 32 32 THR HG21 H 1 0.875 . . . . . . . . . . . . 5994 1 158 . 1 1 32 32 THR HG22 H 1 0.875 . . . . . . . . . . . . 5994 1 159 . 1 1 32 32 THR HG23 H 1 0.875 . . . . . . . . . . . . 5994 1 160 . 1 1 33 33 LEU H H 1 8.11 . . 5 . . . . . . . . . 5994 1 161 . 1 1 33 33 LEU HA H 1 4.064 . . 5 . . . . . . . . . 5994 1 162 . 1 1 33 33 LEU HB2 H 1 1.339 . . 5 . . . . . . . . . 5994 1 163 . 1 1 33 33 LEU HG H 1 1.339 . . 5 . . . . . . . . . 5994 1 164 . 1 1 33 33 LEU HD11 H 1 0.581 . . 5 . . . . . . . . . 5994 1 165 . 1 1 33 33 LEU HD12 H 1 0.581 . . 5 . . . . . . . . . 5994 1 166 . 1 1 33 33 LEU HD13 H 1 0.581 . . 5 . . . . . . . . . 5994 1 stop_ save_