################################### # 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_shifts_OMTKY3_pH7.3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_OMTKY3_pH7.3 _Assigned_chem_shift_list.Entry_ID 4864 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 HNCA 1 $Sample_1 . 4864 1 2 HN(CO)CA 1 $Sample_1 . 4864 1 3 HNCO 1 $Sample_1 . 4864 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 7 7 ASP C C 13 177.03 . . 1 . . . . . . . . . 4864 1 2 . 1 1 8 8 CYS C C 13 176.91 . . 1 . . . . . . . . . 4864 1 3 . 1 1 8 8 CYS CA C 13 51.72 . . 1 . . . . . . . . . 4864 1 4 . 1 1 8 8 CYS H H 1 8.94 . . 1 . . . . . . . . . 4864 1 5 . 1 1 8 8 CYS N N 15 126.83 . . 1 . . . . . . . . . 4864 1 6 . 1 1 9 9 SER C C 13 175.74 . . 1 . . . . . . . . . 4864 1 7 . 1 1 9 9 SER CA C 13 62.44 . . 1 . . . . . . . . . 4864 1 8 . 1 1 9 9 SER H H 1 8.80 . . 1 . . . . . . . . . 4864 1 9 . 1 1 9 9 SER N N 15 120.46 . . 1 . . . . . . . . . 4864 1 10 . 1 1 10 10 GLU C C 13 174.17 . . 1 . . . . . . . . . 4864 1 11 . 1 1 10 10 GLU CA C 13 56.73 . . 1 . . . . . . . . . 4864 1 12 . 1 1 10 10 GLU H H 1 8.85 . . 1 . . . . . . . . . 4864 1 13 . 1 1 10 10 GLU N N 15 120.55 . . 1 . . . . . . . . . 4864 1 14 . 1 1 11 11 TYR C C 13 173.32 . . 1 . . . . . . . . . 4864 1 15 . 1 1 11 11 TYR CA C 13 58.05 . . 1 . . . . . . . . . 4864 1 16 . 1 1 11 11 TYR H H 1 7.55 . . 1 . . . . . . . . . 4864 1 17 . 1 1 11 11 TYR N N 15 119.90 . . 1 . . . . . . . . . 4864 1 18 . 1 1 12 12 PRO C C 13 175.91 . . 1 . . . . . . . . . 4864 1 19 . 1 1 12 12 PRO CA C 13 62.16 . . 1 . . . . . . . . . 4864 1 20 . 1 1 13 13 LYS CA C 13 53.56 . . 1 . . . . . . . . . 4864 1 21 . 1 1 13 13 LYS H H 1 9.35 . . 1 . . . . . . . . . 4864 1 22 . 1 1 13 13 LYS N N 15 121.94 . . 1 . . . . . . . . . 4864 1 23 . 1 1 14 14 PRO C C 13 175.73 . . 1 . . . . . . . . . 4864 1 24 . 1 1 14 14 PRO CA C 13 64.07 . . 1 . . . . . . . . . 4864 1 25 . 1 1 15 15 ALA C C 13 175.99 . . 1 . . . . . . . . . 4864 1 26 . 1 1 15 15 ALA CA C 13 51.24 . . 1 . . . . . . . . . 4864 1 27 . 1 1 15 15 ALA H H 1 7.49 . . 1 . . . . . . . . . 4864 1 28 . 1 1 15 15 ALA N N 15 119.52 . . 1 . . . . . . . . . 4864 1 29 . 1 1 16 16 CYS C C 13 175.75 . . 1 . . . . . . . . . 4864 1 30 . 1 1 16 16 CYS H H 1 8.61 . . 1 . . . . . . . . . 4864 1 31 . 1 1 16 16 CYS N N 15 119.22 . . 1 . . . . . . . . . 4864 1 32 . 1 1 17 17 THR C C 13 174.79 . . 1 . . . . . . . . . 4864 1 33 . 1 1 17 17 THR CA C 13 61.52 . . 1 . . . . . . . . . 4864 1 34 . 1 1 17 17 THR H H 1 8.19 . . 1 . . . . . . . . . 4864 1 35 . 1 1 17 17 THR N N 15 113.89 . . 1 . . . . . . . . . 4864 1 36 . 1 1 18 18 LEU C C 13 177.32 . . 1 . . . . . . . . . 4864 1 37 . 1 1 18 18 LEU CA C 13 54.97 . . 1 . . . . . . . . . 4864 1 38 . 1 1 18 18 LEU H H 1 8.43 . . 1 . . . . . . . . . 4864 1 39 . 1 1 18 18 LEU N N 15 120.45 . . 1 . . . . . . . . . 4864 1 40 . 1 1 19 19 GLU C C 13 175.47 . . 1 . . . . . . . . . 4864 1 41 . 1 1 19 19 GLU CA C 13 57.42 . . 1 . . . . . . . . . 4864 1 42 . 1 1 19 19 GLU H H 1 8.30 . . 1 . . . . . . . . . 4864 1 43 . 1 1 19 19 GLU N N 15 123.31 . . 1 . . . . . . . . . 4864 1 44 . 1 1 20 20 TYR C C 13 174.94 . . 1 . . . . . . . . . 4864 1 45 . 1 1 20 20 TYR CA C 13 57.31 . . 1 . . . . . . . . . 4864 1 46 . 1 1 20 20 TYR H H 1 8.94 . . 1 . . . . . . . . . 4864 1 47 . 1 1 20 20 TYR N N 15 128.28 . . 1 . . . . . . . . . 4864 1 48 . 1 1 21 21 ARG C C 13 172.03 . . 1 . . . . . . . . . 4864 1 49 . 1 1 21 21 ARG CA C 13 53.59 . . 1 . . . . . . . . . 4864 1 50 . 1 1 21 21 ARG H H 1 8.91 . . 1 . . . . . . . . . 4864 1 51 . 1 1 21 21 ARG N N 15 130.89 . . 1 . . . . . . . . . 4864 1 52 . 1 1 22 22 PRO C C 13 176.64 . . 1 . . . . . . . . . 4864 1 53 . 1 1 22 22 PRO CA C 13 63.09 . . 1 . . . . . . . . . 4864 1 54 . 1 1 23 23 LEU C C 13 173.91 . . 1 . . . . . . . . . 4864 1 55 . 1 1 23 23 LEU CA C 13 55.12 . . 1 . . . . . . . . . 4864 1 56 . 1 1 23 23 LEU H H 1 8.50 . . 1 . . . . . . . . . 4864 1 57 . 1 1 23 23 LEU N N 15 120.59 . . 1 . . . . . . . . . 4864 1 58 . 1 1 24 24 CYS C C 13 175.70 . . 1 . . . . . . . . . 4864 1 59 . 1 1 24 24 CYS CA C 13 54.55 . . 1 . . . . . . . . . 4864 1 60 . 1 1 24 24 CYS H H 1 8.30 . . 1 . . . . . . . . . 4864 1 61 . 1 1 24 24 CYS N N 15 121.68 . . 1 . . . . . . . . . 4864 1 62 . 1 1 25 25 GLY C C 13 174.97 . . 1 . . . . . . . . . 4864 1 63 . 1 1 25 25 GLY CA C 13 45.43 . . 1 . . . . . . . . . 4864 1 64 . 1 1 25 25 GLY H H 1 9.40 . . 1 . . . . . . . . . 4864 1 65 . 1 1 25 25 GLY N N 15 116.66 . . 1 . . . . . . . . . 4864 1 66 . 1 1 26 26 SER C C 13 173.92 . . 1 . . . . . . . . . 4864 1 67 . 1 1 26 26 SER CA C 13 60.93 . . 1 . . . . . . . . . 4864 1 68 . 1 1 26 26 SER H H 1 9.39 . . 1 . . . . . . . . . 4864 1 69 . 1 1 26 26 SER N N 15 119.02 . . 1 . . . . . . . . . 4864 1 70 . 1 1 27 27 ASP C C 13 176.31 . . 1 . . . . . . . . . 4864 1 71 . 1 1 27 27 ASP CA C 13 53.22 . . 1 . . . . . . . . . 4864 1 72 . 1 1 27 27 ASP H H 1 8.49 . . 1 . . . . . . . . . 4864 1 73 . 1 1 27 27 ASP N N 15 122.43 . . 1 . . . . . . . . . 4864 1 74 . 1 1 28 28 ASN C C 13 173.98 . . 1 . . . . . . . . . 4864 1 75 . 1 1 28 28 ASN CA C 13 55.07 . . 1 . . . . . . . . . 4864 1 76 . 1 1 28 28 ASN H H 1 8.68 . . 1 . . . . . . . . . 4864 1 77 . 1 1 28 28 ASN N N 15 116.83 . . 1 . . . . . . . . . 4864 1 78 . 1 1 29 29 LYS C C 13 174.78 . . 1 . . . . . . . . . 4864 1 79 . 1 1 29 29 LYS CA C 13 55.07 . . 1 . . . . . . . . . 4864 1 80 . 1 1 29 29 LYS H H 1 7.89 . . 1 . . . . . . . . . 4864 1 81 . 1 1 29 29 LYS N N 15 120.17 . . 1 . . . . . . . . . 4864 1 82 . 1 1 30 30 THR C C 13 174.91 . . 1 . . . . . . . . . 4864 1 83 . 1 1 30 30 THR CA C 13 62.73 . . 1 . . . . . . . . . 4864 1 84 . 1 1 30 30 THR H H 1 8.24 . . 1 . . . . . . . . . 4864 1 85 . 1 1 30 30 THR N N 15 121.73 . . 1 . . . . . . . . . 4864 1 86 . 1 1 31 31 TYR C C 13 177.05 . . 1 . . . . . . . . . 4864 1 87 . 1 1 31 31 TYR CA C 13 58.13 . . 1 . . . . . . . . . 4864 1 88 . 1 1 31 31 TYR H H 1 9.79 . . 1 . . . . . . . . . 4864 1 89 . 1 1 31 31 TYR N N 15 131.00 . . 1 . . . . . . . . . 4864 1 90 . 1 1 32 32 GLY C C 13 172.00 . . 1 . . . . . . . . . 4864 1 91 . 1 1 32 32 GLY CA C 13 48.07 . . 1 . . . . . . . . . 4864 1 92 . 1 1 32 32 GLY H H 1 9.18 . . 1 . . . . . . . . . 4864 1 93 . 1 1 32 32 GLY N N 15 110.59 . . 1 . . . . . . . . . 4864 1 94 . 1 1 33 33 ASN C C 13 176.08 . . 1 . . . . . . . . . 4864 1 95 . 1 1 33 33 ASN CA C 13 52.03 . . 1 . . . . . . . . . 4864 1 96 . 1 1 33 33 ASN H H 1 7.48 . . 1 . . . . . . . . . 4864 1 97 . 1 1 33 33 ASN N N 15 107.87 . . 1 . . . . . . . . . 4864 1 98 . 1 1 34 34 LYS C C 13 175.99 . . 1 . . . . . . . . . 4864 1 99 . 1 1 34 34 LYS CA C 13 60.08 . . 1 . . . . . . . . . 4864 1 100 . 1 1 34 34 LYS H H 1 8.94 . . 1 . . . . . . . . . 4864 1 101 . 1 1 34 34 LYS N N 15 120.46 . . 1 . . . . . . . . . 4864 1 102 . 1 1 35 35 CYS C C 13 175.78 . . 1 . . . . . . . . . 4864 1 103 . 1 1 35 35 CYS CA C 13 58.68 . . 1 . . . . . . . . . 4864 1 104 . 1 1 35 35 CYS H H 1 8.30 . . 1 . . . . . . . . . 4864 1 105 . 1 1 35 35 CYS N N 15 122.35 . . 1 . . . . . . . . . 4864 1 106 . 1 1 36 36 ASN C C 13 178.51 . . 1 . . . . . . . . . 4864 1 107 . 1 1 36 36 ASN CA C 13 56.80 . . 1 . . . . . . . . . 4864 1 108 . 1 1 36 36 ASN H H 1 8.36 . . 1 . . . . . . . . . 4864 1 109 . 1 1 36 36 ASN N N 15 119.49 . . 1 . . . . . . . . . 4864 1 110 . 1 1 37 37 PHE C C 13 175.71 . . 1 . . . . . . . . . 4864 1 111 . 1 1 37 37 PHE CA C 13 61.25 . . 1 . . . . . . . . . 4864 1 112 . 1 1 37 37 PHE H H 1 8.39 . . 1 . . . . . . . . . 4864 1 113 . 1 1 37 37 PHE N N 15 120.59 . . 1 . . . . . . . . . 4864 1 114 . 1 1 38 38 CYS C C 13 177.66 . . 1 . . . . . . . . . 4864 1 115 . 1 1 38 38 CYS CA C 13 55.64 . . 1 . . . . . . . . . 4864 1 116 . 1 1 38 38 CYS H H 1 9.21 . . 1 . . . . . . . . . 4864 1 117 . 1 1 38 38 CYS N N 15 118.20 . . 1 . . . . . . . . . 4864 1 118 . 1 1 39 39 ASN C C 13 177.91 . . 1 . . . . . . . . . 4864 1 119 . 1 1 39 39 ASN CA C 13 55.86 . . 1 . . . . . . . . . 4864 1 120 . 1 1 39 39 ASN H H 1 8.20 . . 1 . . . . . . . . . 4864 1 121 . 1 1 39 39 ASN N N 15 120.62 . . 1 . . . . . . . . . 4864 1 122 . 1 1 40 40 ALA C C 13 181.06 . . 1 . . . . . . . . . 4864 1 123 . 1 1 40 40 ALA CA C 13 54.86 . . 1 . . . . . . . . . 4864 1 124 . 1 1 40 40 ALA H H 1 7.31 . . 1 . . . . . . . . . 4864 1 125 . 1 1 40 40 ALA N N 15 124.96 . . 1 . . . . . . . . . 4864 1 126 . 1 1 41 41 VAL C C 13 181.32 . . 1 . . . . . . . . . 4864 1 127 . 1 1 41 41 VAL CA C 13 66.79 . . 1 . . . . . . . . . 4864 1 128 . 1 1 41 41 VAL H H 1 8.58 . . 1 . . . . . . . . . 4864 1 129 . 1 1 41 41 VAL N N 15 124.76 . . 1 . . . . . . . . . 4864 1 130 . 1 1 42 42 VAL C C 13 179.44 . . 1 . . . . . . . . . 4864 1 131 . 1 1 42 42 VAL CA C 13 66.21 . . 1 . . . . . . . . . 4864 1 132 . 1 1 42 42 VAL H H 1 8.05 . . 1 . . . . . . . . . 4864 1 133 . 1 1 42 42 VAL N N 15 121.12 . . 1 . . . . . . . . . 4864 1 134 . 1 1 43 43 GLU C C 13 177.12 . . 1 . . . . . . . . . 4864 1 135 . 1 1 43 43 GLU CA C 13 58.49 . . 1 . . . . . . . . . 4864 1 136 . 1 1 43 43 GLU H H 1 7.77 . . 1 . . . . . . . . . 4864 1 137 . 1 1 43 43 GLU N N 15 122.11 . . 1 . . . . . . . . . 4864 1 138 . 1 1 44 44 SER C C 13 175.62 . . 1 . . . . . . . . . 4864 1 139 . 1 1 44 44 SER CA C 13 59.14 . . 1 . . . . . . . . . 4864 1 140 . 1 1 44 44 SER H H 1 7.88 . . 1 . . . . . . . . . 4864 1 141 . 1 1 44 44 SER N N 15 114.34 . . 1 . . . . . . . . . 4864 1 142 . 1 1 45 45 ASN C C 13 175.61 . . 1 . . . . . . . . . 4864 1 143 . 1 1 45 45 ASN CA C 13 54.39 . . 1 . . . . . . . . . 4864 1 144 . 1 1 45 45 ASN H H 1 8.49 . . 1 . . . . . . . . . 4864 1 145 . 1 1 45 45 ASN N N 15 121.74 . . 1 . . . . . . . . . 4864 1 146 . 1 1 46 46 GLY C C 13 175.04 . . 1 . . . . . . . . . 4864 1 147 . 1 1 46 46 GLY CA C 13 45.84 . . 1 . . . . . . . . . 4864 1 148 . 1 1 46 46 GLY H H 1 8.12 . . 1 . . . . . . . . . 4864 1 149 . 1 1 46 46 GLY N N 15 104.39 . . 1 . . . . . . . . . 4864 1 150 . 1 1 47 47 THR C C 13 174.71 . . 1 . . . . . . . . . 4864 1 151 . 1 1 47 47 THR CA C 13 63.25 . . 1 . . . . . . . . . 4864 1 152 . 1 1 47 47 THR H H 1 7.64 . . 1 . . . . . . . . . 4864 1 153 . 1 1 47 47 THR N N 15 111.99 . . 1 . . . . . . . . . 4864 1 154 . 1 1 48 48 LEU C C 13 174.61 . . 1 . . . . . . . . . 4864 1 155 . 1 1 48 48 LEU CA C 13 55.48 . . 1 . . . . . . . . . 4864 1 156 . 1 1 48 48 LEU H H 1 7.69 . . 1 . . . . . . . . . 4864 1 157 . 1 1 48 48 LEU N N 15 126.00 . . 1 . . . . . . . . . 4864 1 158 . 1 1 49 49 THR C C 13 173.29 . . 1 . . . . . . . . . 4864 1 159 . 1 1 49 49 THR CA C 13 59.40 . . 1 . . . . . . . . . 4864 1 160 . 1 1 49 49 THR H H 1 8.54 . . 1 . . . . . . . . . 4864 1 161 . 1 1 49 49 THR N N 15 117.04 . . 1 . . . . . . . . . 4864 1 162 . 1 1 50 50 LEU C C 13 176.63 . . 1 . . . . . . . . . 4864 1 163 . 1 1 50 50 LEU CA C 13 54.78 . . 1 . . . . . . . . . 4864 1 164 . 1 1 50 50 LEU H H 1 8.78 . . 1 . . . . . . . . . 4864 1 165 . 1 1 50 50 LEU N N 15 123.32 . . 1 . . . . . . . . . 4864 1 166 . 1 1 51 51 SER C C 13 174.96 . . 1 . . . . . . . . . 4864 1 167 . 1 1 51 51 SER CA C 13 60.44 . . 1 . . . . . . . . . 4864 1 168 . 1 1 51 51 SER H H 1 8.94 . . 1 . . . . . . . . . 4864 1 169 . 1 1 51 51 SER N N 15 123.63 . . 1 . . . . . . . . . 4864 1 170 . 1 1 52 52 HIS C C 13 173.21 . . 1 . . . . . . . . . 4864 1 171 . 1 1 52 52 HIS CA C 13 55.26 . . 1 . . . . . . . . . 4864 1 172 . 1 1 52 52 HIS H H 1 7.27 . . 1 . . . . . . . . . 4864 1 173 . 1 1 52 52 HIS N N 15 110.12 . . 1 . . . . . . . . . 4864 1 174 . 1 1 53 53 PHE C C 13 177.09 . . 1 . . . . . . . . . 4864 1 175 . 1 1 53 53 PHE CA C 13 59.99 . . 1 . . . . . . . . . 4864 1 176 . 1 1 53 53 PHE H H 1 8.92 . . 1 . . . . . . . . . 4864 1 177 . 1 1 53 53 PHE N N 15 120.44 . . 1 . . . . . . . . . 4864 1 178 . 1 1 54 54 GLY C C 13 170.71 . . 1 . . . . . . . . . 4864 1 179 . 1 1 54 54 GLY CA C 13 43.99 . . 1 . . . . . . . . . 4864 1 180 . 1 1 54 54 GLY H H 1 8.22 . . 1 . . . . . . . . . 4864 1 181 . 1 1 54 54 GLY N N 15 114.50 . . 1 . . . . . . . . . 4864 1 182 . 1 1 55 55 LYS C C 13 177.99 . . 1 . . . . . . . . . 4864 1 183 . 1 1 55 55 LYS CA C 13 56.03 . . 1 . . . . . . . . . 4864 1 184 . 1 1 55 55 LYS H H 1 7.92 . . 1 . . . . . . . . . 4864 1 185 . 1 1 55 55 LYS N N 15 114.36 . . 1 . . . . . . . . . 4864 1 186 . 1 1 56 56 CYS C C 13 180.71 . . 1 . . . . . . . . . 4864 1 187 . 1 1 56 56 CYS H H 1 8.27 . . 1 . . . . . . . . . 4864 1 188 . 1 1 56 56 CYS N N 15 126.074 . . 1 . . . . . . . . . 4864 1 stop_ save_