################################### # 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 4865 _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 . 4865 1 2 HN(CO)CA 1 $Sample_1 . 4865 1 3 HNCO 1 $Sample_1 . 4865 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 8 8 CYS C C 13 176.88 0.1 . 1 . . . . . . . . 4865 1 2 . 1 1 8 8 CYS H H 1 8.88 0.05 . 1 . . . . . . . . 4865 1 3 . 1 1 8 8 CYS N N 15 126.88 0.1 . 1 . . . . . . . . 4865 1 4 . 1 1 9 9 SER C C 13 175.63 0.1 . 1 . . . . . . . . 4865 1 5 . 1 1 9 9 SER CA C 13 62.30 0.1 . 1 . . . . . . . . 4865 1 6 . 1 1 9 9 SER H H 1 8.72 0.05 . 1 . . . . . . . . 4865 1 7 . 1 1 9 9 SER N N 15 120.51 0.1 . 1 . . . . . . . . 4865 1 8 . 1 1 10 10 GLU C C 13 174.32 0.1 . 1 . . . . . . . . 4865 1 9 . 1 1 10 10 GLU CA C 13 56.82 0.1 . 1 . . . . . . . . 4865 1 10 . 1 1 10 10 GLU H H 1 8.87 0.05 . 1 . . . . . . . . 4865 1 11 . 1 1 10 10 GLU N N 15 119.92 0.1 . 1 . . . . . . . . 4865 1 12 . 1 1 11 11 TYR CA C 13 58.19 0.1 . 1 . . . . . . . . 4865 1 13 . 1 1 11 11 TYR H H 1 7.50 0.05 . 1 . . . . . . . . 4865 1 14 . 1 1 11 11 TYR N N 15 119.83 0.1 . 1 . . . . . . . . 4865 1 15 . 1 1 12 12 PRO C C 13 175.51 0.1 . 1 . . . . . . . . 4865 1 16 . 1 1 12 12 PRO CA C 13 62.23 0.1 . 1 . . . . . . . . 4865 1 17 . 1 1 13 13 LYS CA C 13 53.88 0.1 . 1 . . . . . . . . 4865 1 18 . 1 1 13 13 LYS H H 1 9.52 0.05 . 1 . . . . . . . . 4865 1 19 . 1 1 13 13 LYS N N 15 120.66 0.1 . 1 . . . . . . . . 4865 1 20 . 1 1 14 14 PRO C C 13 175.06 0.1 . 1 . . . . . . . . 4865 1 21 . 1 1 14 14 PRO CA C 13 63.24 0.1 . 1 . . . . . . . . 4865 1 22 . 1 1 15 15 ALA C C 13 176.08 0.1 . 1 . . . . . . . . 4865 1 23 . 1 1 15 15 ALA CA C 13 50.02 0.1 . 1 . . . . . . . . 4865 1 24 . 1 1 15 15 ALA H H 1 7.29 0.05 . 1 . . . . . . . . 4865 1 25 . 1 1 15 15 ALA N N 15 123.93 0.1 . 1 . . . . . . . . 4865 1 26 . 1 1 16 16 CYS C C 13 175.52 0.1 . 1 . . . . . . . . 4865 1 27 . 1 1 16 16 CYS CA C 13 51.30 0.1 . 1 . . . . . . . . 4865 1 28 . 1 1 16 16 CYS H H 1 8.87 0.05 . 1 . . . . . . . . 4865 1 29 . 1 1 16 16 CYS N N 15 116.23 0.1 . 1 . . . . . . . . 4865 1 30 . 1 1 17 17 THR C C 13 176.41 0.1 . 1 . . . . . . . . 4865 1 31 . 1 1 17 17 THR CA C 13 62.62 0.1 . 1 . . . . . . . . 4865 1 32 . 1 1 17 17 THR H H 1 7.77 0.05 . 1 . . . . . . . . 4865 1 33 . 1 1 17 17 THR N N 15 111.47 0.1 . 1 . . . . . . . . 4865 1 34 . 1 1 18 18 LEU CA C 13 55.20 0.1 . 1 . . . . . . . . 4865 1 35 . 1 1 18 18 LEU H H 1 8.21 0.05 . 1 . . . . . . . . 4865 1 36 . 1 1 18 18 LEU N N 15 120.10 0.1 . 1 . . . . . . . . 4865 1 37 . 1 1 19 19 GLU C C 13 175.10 0.1 . 1 . . . . . . . . 4865 1 38 . 1 1 19 19 GLU H H 1 7.95 0.05 . 1 . . . . . . . . 4865 1 39 . 1 1 19 19 GLU N N 15 131.45 0.1 . 1 . . . . . . . . 4865 1 40 . 1 1 20 20 TYR CA C 13 57.02 0.1 . 1 . . . . . . . . 4865 1 41 . 1 1 20 20 TYR H H 1 9.11 0.05 . 1 . . . . . . . . 4865 1 42 . 1 1 20 20 TYR N N 15 123.99 0.1 . 1 . . . . . . . . 4865 1 43 . 1 1 21 21 ARG HE H 1 6.98 0.05 . 1 . . . . . . . . 4865 1 44 . 1 1 21 21 ARG NE N 15 116.38 0.1 . 1 . . . . . . . . 4865 1 45 . 1 1 23 23 LEU C C 13 173.68 0.1 . 1 . . . . . . . . 4865 1 46 . 1 1 24 24 CYS C C 13 175.63 0.1 . 1 . . . . . . . . 4865 1 47 . 1 1 24 24 CYS CA C 13 54.48 0.1 . 1 . . . . . . . . 4865 1 48 . 1 1 24 24 CYS H H 1 8.22 0.05 . 1 . . . . . . . . 4865 1 49 . 1 1 24 24 CYS N N 15 121.90 0.1 . 1 . . . . . . . . 4865 1 50 . 1 1 25 25 GLY C C 13 174.86 0.1 . 1 . . . . . . . . 4865 1 51 . 1 1 25 25 GLY CA C 13 45.38 0.1 . 1 . . . . . . . . 4865 1 52 . 1 1 25 25 GLY H H 1 9.39 0.05 . 1 . . . . . . . . 4865 1 53 . 1 1 25 25 GLY N N 15 116.69 0.1 . 1 . . . . . . . . 4865 1 54 . 1 1 26 26 SER C C 13 173.80 0.1 . 1 . . . . . . . . 4865 1 55 . 1 1 26 26 SER CA C 13 60.87 0.1 . 1 . . . . . . . . 4865 1 56 . 1 1 26 26 SER H H 1 9.36 0.05 . 1 . . . . . . . . 4865 1 57 . 1 1 26 26 SER N N 15 119.15 0.1 . 1 . . . . . . . . 4865 1 58 . 1 1 27 27 ASP C C 13 176.27 0.1 . 1 . . . . . . . . 4865 1 59 . 1 1 27 27 ASP CA C 13 53.11 0.1 . 1 . . . . . . . . 4865 1 60 . 1 1 27 27 ASP H H 1 8.44 0.05 . 1 . . . . . . . . 4865 1 61 . 1 1 27 27 ASP N N 15 122.47 0.1 . 1 . . . . . . . . 4865 1 62 . 1 1 28 28 ASN C C 13 173.74 0.1 . 1 . . . . . . . . 4865 1 63 . 1 1 28 28 ASN CA C 13 55.00 0.1 . 1 . . . . . . . . 4865 1 64 . 1 1 28 28 ASN H H 1 8.66 0.05 . 1 . . . . . . . . 4865 1 65 . 1 1 28 28 ASN N N 15 117.01 0.1 . 1 . . . . . . . . 4865 1 66 . 1 1 29 29 LYS C C 13 174.43 0.1 . 1 . . . . . . . . 4865 1 67 . 1 1 29 29 LYS CA C 13 55.00 0.1 . 1 . . . . . . . . 4865 1 68 . 1 1 29 29 LYS H H 1 7.89 0.05 . 1 . . . . . . . . 4865 1 69 . 1 1 29 29 LYS N N 15 120.80 0.1 . 1 . . . . . . . . 4865 1 70 . 1 1 30 30 THR C C 13 174.57 0.1 . 1 . . . . . . . . 4865 1 71 . 1 1 30 30 THR CA C 13 62.58 0.1 . 1 . . . . . . . . 4865 1 72 . 1 1 30 30 THR H H 1 8.19 0.05 . 1 . . . . . . . . 4865 1 73 . 1 1 30 30 THR N N 15 122.19 0.1 . 1 . . . . . . . . 4865 1 74 . 1 1 31 31 TYR C C 13 176.93 0.1 . 1 . . . . . . . . 4865 1 75 . 1 1 31 31 TYR CA C 13 58.14 0.1 . 1 . . . . . . . . 4865 1 76 . 1 1 31 31 TYR H H 1 9.75 0.05 . 1 . . . . . . . . 4865 1 77 . 1 1 31 31 TYR N N 15 131.16 0.1 . 1 . . . . . . . . 4865 1 78 . 1 1 32 32 GLY C C 13 171.36 0.1 . 1 . . . . . . . . 4865 1 79 . 1 1 32 32 GLY CA C 13 47.91 0.1 . 1 . . . . . . . . 4865 1 80 . 1 1 32 32 GLY H H 1 9.09 0.05 . 1 . . . . . . . . 4865 1 81 . 1 1 32 32 GLY N N 15 110.28 0.1 . 1 . . . . . . . . 4865 1 82 . 1 1 33 33 ASN C C 13 175.93 0.1 . 1 . . . . . . . . 4865 1 83 . 1 1 33 33 ASN CA C 13 51.83 0.1 . 1 . . . . . . . . 4865 1 84 . 1 1 33 33 ASN H H 1 7.77 0.05 . 1 . . . . . . . . 4865 1 85 . 1 1 33 33 ASN N N 15 109.99 0.1 . 1 . . . . . . . . 4865 1 86 . 1 1 33 33 ASN ND2 N 15 118.60 0.1 . 1 . . . . . . . . 4865 1 87 . 1 1 34 34 LYS C C 13 175.81 0.1 . 1 . . . . . . . . 4865 1 88 . 1 1 34 34 LYS CA C 13 60.22 0.1 . 1 . . . . . . . . 4865 1 89 . 1 1 34 34 LYS H H 1 9.01 0.05 . 1 . . . . . . . . 4865 1 90 . 1 1 34 34 LYS N N 15 119.93 0.1 . 1 . . . . . . . . 4865 1 91 . 1 1 35 35 CYS C C 13 175.84 0.1 . 1 . . . . . . . . 4865 1 92 . 1 1 35 35 CYS CA C 13 58.24 0.1 . 1 . . . . . . . . 4865 1 93 . 1 1 35 35 CYS H H 1 8.14 0.05 . 1 . . . . . . . . 4865 1 94 . 1 1 35 35 CYS N N 15 122.46 0.1 . 1 . . . . . . . . 4865 1 95 . 1 1 36 36 ASN C C 13 178.32 0.1 . 1 . . . . . . . . 4865 1 96 . 1 1 36 36 ASN CA C 13 56.41 0.1 . 1 . . . . . . . . 4865 1 97 . 1 1 36 36 ASN H H 1 8.40 0.05 . 1 . . . . . . . . 4865 1 98 . 1 1 36 36 ASN N N 15 118.95 0.1 . 1 . . . . . . . . 4865 1 99 . 1 1 37 37 PHE C C 13 175.94 0.1 . 1 . . . . . . . . 4865 1 100 . 1 1 37 37 PHE CA C 13 61.23 0.1 . 1 . . . . . . . . 4865 1 101 . 1 1 37 37 PHE H H 1 8.53 0.05 . 1 . . . . . . . . 4865 1 102 . 1 1 37 37 PHE N N 15 119.85 0.1 . 1 . . . . . . . . 4865 1 103 . 1 1 38 38 CYS C C 13 177.64 0.1 . 1 . . . . . . . . 4865 1 104 . 1 1 38 38 CYS CA C 13 55.34 0.1 . 1 . . . . . . . . 4865 1 105 . 1 1 38 38 CYS H H 1 9.13 0.05 . 1 . . . . . . . . 4865 1 106 . 1 1 38 38 CYS N N 15 117.91 0.1 . 1 . . . . . . . . 4865 1 107 . 1 1 39 39 ASN C C 13 177.48 0.1 . 1 . . . . . . . . 4865 1 108 . 1 1 39 39 ASN CA C 13 56.33 0.1 . 1 . . . . . . . . 4865 1 109 . 1 1 39 39 ASN H H 1 8.02 0.05 . 1 . . . . . . . . 4865 1 110 . 1 1 39 39 ASN N N 15 120.38 0.1 . 1 . . . . . . . . 4865 1 111 . 1 1 40 40 ALA C C 13 181.16 0.1 . 1 . . . . . . . . 4865 1 112 . 1 1 40 40 ALA CA C 13 54.82 0.1 . 1 . . . . . . . . 4865 1 113 . 1 1 40 40 ALA H H 1 7.44 0.05 . 1 . . . . . . . . 4865 1 114 . 1 1 40 40 ALA N N 15 125.30 0.1 . 1 . . . . . . . . 4865 1 115 . 1 1 41 41 VAL C C 13 181.44 0.1 . 1 . . . . . . . . 4865 1 116 . 1 1 41 41 VAL CA C 13 66.82 0.1 . 1 . . . . . . . . 4865 1 117 . 1 1 41 41 VAL H H 1 8.57 0.05 . 1 . . . . . . . . 4865 1 118 . 1 1 41 41 VAL N N 15 124.35 0.1 . 1 . . . . . . . . 4865 1 119 . 1 1 42 42 VAL C C 13 179.28 0.1 . 1 . . . . . . . . 4865 1 120 . 1 1 42 42 VAL CA C 13 66.00 0.1 . 1 . . . . . . . . 4865 1 121 . 1 1 42 42 VAL H H 1 7.94 0.05 . 1 . . . . . . . . 4865 1 122 . 1 1 42 42 VAL N N 15 120.29 0.1 . 1 . . . . . . . . 4865 1 123 . 1 1 43 43 GLU C C 13 177.04 0.1 . 1 . . . . . . . . 4865 1 124 . 1 1 43 43 GLU CA C 13 58.34 0.1 . 1 . . . . . . . . 4865 1 125 . 1 1 43 43 GLU H H 1 7.76 0.05 . 1 . . . . . . . . 4865 1 126 . 1 1 43 43 GLU N N 15 122.39 0.1 . 1 . . . . . . . . 4865 1 127 . 1 1 44 44 SER C C 13 175.55 0.1 . 1 . . . . . . . . 4865 1 128 . 1 1 44 44 SER CA C 13 59.13 0.1 . 1 . . . . . . . . 4865 1 129 . 1 1 44 44 SER H H 1 7.83 0.05 . 1 . . . . . . . . 4865 1 130 . 1 1 44 44 SER N N 15 114.43 0.1 . 1 . . . . . . . . 4865 1 131 . 1 1 45 45 ASN C C 13 175.51 0.1 . 1 . . . . . . . . 4865 1 132 . 1 1 45 45 ASN CA C 13 54.27 0.1 . 1 . . . . . . . . 4865 1 133 . 1 1 45 45 ASN H H 1 8.49 0.05 . 1 . . . . . . . . 4865 1 134 . 1 1 45 45 ASN N N 15 121.77 0.1 . 1 . . . . . . . . 4865 1 135 . 1 1 46 46 GLY C C 13 174.97 0.1 . 1 . . . . . . . . 4865 1 136 . 1 1 46 46 GLY CA C 13 45.71 0.1 . 1 . . . . . . . . 4865 1 137 . 1 1 46 46 GLY H H 1 8.01 0.05 . 1 . . . . . . . . 4865 1 138 . 1 1 46 46 GLY N N 15 104.48 0.1 . 1 . . . . . . . . 4865 1 139 . 1 1 47 47 THR CA C 13 63.19 0.1 . 1 . . . . . . . . 4865 1 140 . 1 1 47 47 THR H H 1 7.61 0.05 . 1 . . . . . . . . 4865 1 141 . 1 1 47 47 THR N N 15 111.88 0.1 . 1 . . . . . . . . 4865 1 142 . 1 1 48 48 LEU C C 13 174.58 0.1 . 1 . . . . . . . . 4865 1 143 . 1 1 48 48 LEU CA C 13 55.45 0.1 . 1 . . . . . . . . 4865 1 144 . 1 1 48 48 LEU H H 1 7.75 0.05 . 1 . . . . . . . . 4865 1 145 . 1 1 48 48 LEU N N 15 126.01 0.1 . 1 . . . . . . . . 4865 1 146 . 1 1 49 49 THR C C 13 173.22 0.1 . 1 . . . . . . . . 4865 1 147 . 1 1 49 49 THR CA C 13 59.31 0.1 . 1 . . . . . . . . 4865 1 148 . 1 1 49 49 THR H H 1 8.56 0.05 . 1 . . . . . . . . 4865 1 149 . 1 1 49 49 THR N N 15 117.18 0.1 . 1 . . . . . . . . 4865 1 150 . 1 1 50 50 LEU C C 13 176.59 0.1 . 1 . . . . . . . . 4865 1 151 . 1 1 50 50 LEU CA C 13 54.74 0.1 . 1 . . . . . . . . 4865 1 152 . 1 1 50 50 LEU H H 1 8.73 0.05 . 1 . . . . . . . . 4865 1 153 . 1 1 50 50 LEU N N 15 123.16 0.1 . 1 . . . . . . . . 4865 1 154 . 1 1 51 51 SER C C 13 174.98 0.1 . 1 . . . . . . . . 4865 1 155 . 1 1 51 51 SER CA C 13 60.35 0.1 . 1 . . . . . . . . 4865 1 156 . 1 1 51 51 SER H H 1 8.91 0.05 . 1 . . . . . . . . 4865 1 157 . 1 1 51 51 SER N N 15 124.02 0.1 . 1 . . . . . . . . 4865 1 158 . 1 1 52 52 HIS C C 13 173.06 0.1 . 1 . . . . . . . . 4865 1 159 . 1 1 52 52 HIS CA C 13 55.03 0.1 . 1 . . . . . . . . 4865 1 160 . 1 1 52 52 HIS H H 1 7.24 0.05 . 1 . . . . . . . . 4865 1 161 . 1 1 52 52 HIS N N 15 109.96 0.1 . 1 . . . . . . . . 4865 1 162 . 1 1 53 53 PHE C C 13 177.04 0.1 . 1 . . . . . . . . 4865 1 163 . 1 1 53 53 PHE CA C 13 60.18 0.1 . 1 . . . . . . . . 4865 1 164 . 1 1 53 53 PHE H H 1 8.94 0.05 . 1 . . . . . . . . 4865 1 165 . 1 1 53 53 PHE N N 15 120.69 0.1 . 1 . . . . . . . . 4865 1 166 . 1 1 54 54 GLY C C 13 170.64 0.1 . 1 . . . . . . . . 4865 1 167 . 1 1 54 54 GLY CA C 13 44.05 0.1 . 1 . . . . . . . . 4865 1 168 . 1 1 54 54 GLY H H 1 8.26 0.05 . 1 . . . . . . . . 4865 1 169 . 1 1 54 54 GLY N N 15 114.86 0.1 . 1 . . . . . . . . 4865 1 170 . 1 1 55 55 LYS C C 13 178.21 0.1 . 1 . . . . . . . . 4865 1 171 . 1 1 55 55 LYS CA C 13 56.19 0.1 . 1 . . . . . . . . 4865 1 172 . 1 1 55 55 LYS H H 1 7.81 0.05 . 1 . . . . . . . . 4865 1 173 . 1 1 55 55 LYS N N 15 114.02 0.1 . 1 . . . . . . . . 4865 1 174 . 1 1 56 56 CYS CA C 13 55.75 0.1 . 1 . . . . . . . . 4865 1 175 . 1 1 56 56 CYS H H 1 8.19 0.05 . 1 . . . . . . . . 4865 1 176 . 1 1 56 56 CYS N N 15 125.54 0.1 . 1 . . . . . . . . 4865 1 stop_ save_