################################### # 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 968 _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 . 968 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 2 2 ASP H H 1 8.39 . . 1 . . . . . . . . 968 1 2 . 1 1 2 2 ASP N N 15 123.4 . . 1 . . . . . . . . 968 1 3 . 1 1 4 4 GLU H H 1 8.02 . . 1 . . . . . . . . 968 1 4 . 1 1 4 4 GLU N N 15 117.4 . . 1 . . . . . . . . 968 1 5 . 1 1 5 5 VAL H H 1 7.12 . . 1 . . . . . . . . 968 1 6 . 1 1 5 5 VAL N N 15 121.3 . . 1 . . . . . . . . 968 1 7 . 1 1 6 6 LEU H H 1 7.59 . . 1 . . . . . . . . 968 1 8 . 1 1 6 6 LEU N N 15 122.1 . . 1 . . . . . . . . 968 1 9 . 1 1 7 7 PHE H H 1 8.34 . . 1 . . . . . . . . 968 1 10 . 1 1 7 7 PHE N N 15 120.6 . . 1 . . . . . . . . 968 1 11 . 1 1 8 8 LYS H H 1 6.99 . . 1 . . . . . . . . 968 1 12 . 1 1 8 8 LYS N N 15 115.6 . . 1 . . . . . . . . 968 1 13 . 1 1 9 9 ASN H H 1 8.82 . . 1 . . . . . . . . 968 1 14 . 1 1 9 9 ASN ND2 N 15 112.6 . . 1 . . . . . . . . 968 1 15 . 1 1 9 9 ASN HD21 H 1 7.58 . . 2 . . . . . . . . 968 1 16 . 1 1 9 9 ASN HD22 H 1 6.93 . . 2 . . . . . . . . 968 1 17 . 1 1 9 9 ASN N N 15 120.4 . . 1 . . . . . . . . 968 1 18 . 1 1 10 10 LYS H H 1 8.98 . . 1 . . . . . . . . 968 1 19 . 1 1 10 10 LYS N N 15 117.2 . . 1 . . . . . . . . 968 1 20 . 1 1 11 11 GLY H H 1 7.92 . . 1 . . . . . . . . 968 1 21 . 1 1 11 11 GLY N N 15 107 . . 1 . . . . . . . . 968 1 22 . 1 1 13 13 VAL H H 1 6.63 . . 1 . . . . . . . . 968 1 23 . 1 1 13 13 VAL N N 15 114.8 . . 1 . . . . . . . . 968 1 24 . 1 1 14 14 ALA H H 1 7.41 . . 1 . . . . . . . . 968 1 25 . 1 1 14 14 ALA N N 15 123.6 . . 1 . . . . . . . . 968 1 26 . 1 1 16 16 HIS H H 1 6.82 . . 1 . . . . . . . . 968 1 27 . 1 1 16 16 HIS ND1 N 15 168.3 . . 1 . . . . . . . . 968 1 28 . 1 1 16 16 HIS HD1 H 1 8.73 . . 1 . . . . . . . . 968 1 29 . 1 1 16 16 HIS N N 15 119.3 . . 1 . . . . . . . . 968 1 30 . 1 1 17 17 ALA H H 1 7.72 . . 1 . . . . . . . . 968 1 31 . 1 1 17 17 ALA N N 15 121.8 . . 1 . . . . . . . . 968 1 32 . 1 1 18 18 ILE H H 1 8.28 . . 1 . . . . . . . . 968 1 33 . 1 1 18 18 ILE N N 15 119 . . 1 . . . . . . . . 968 1 34 . 1 1 19 19 ASP H H 1 8.09 . . 1 . . . . . . . . 968 1 35 . 1 1 19 19 ASP N N 15 112.8 . . 1 . . . . . . . . 968 1 36 . 1 1 20 20 THR H H 1 6.51 . . 1 . . . . . . . . 968 1 37 . 1 1 20 20 THR N N 15 112.9 . . 1 . . . . . . . . 968 1 38 . 1 1 21 21 LYS H H 1 8.43 . . 1 . . . . . . . . 968 1 39 . 1 1 21 21 LYS N N 15 128 . . 1 . . . . . . . . 968 1 40 . 1 1 22 22 MET H H 1 7.35 . . 1 . . . . . . . . 968 1 41 . 1 1 22 22 MET N N 15 130.9 . . 1 . . . . . . . . 968 1 42 . 1 1 23 23 VAL H H 1 6.97 . . 1 . . . . . . . . 968 1 43 . 1 1 23 23 VAL N N 15 124.3 . . 1 . . . . . . . . 968 1 44 . 1 1 24 24 GLY H H 1 6.68 . . 1 . . . . . . . . 968 1 45 . 1 1 24 24 GLY N N 15 104.6 . . 1 . . . . . . . . 968 1 46 . 1 1 26 26 ALA H H 1 8.48 . . 1 . . . . . . . . 968 1 47 . 1 1 26 26 ALA N N 15 124.7 . . 1 . . . . . . . . 968 1 48 . 1 1 27 27 TYR H H 1 7.56 . . 1 . . . . . . . . 968 1 49 . 1 1 27 27 TYR N N 15 124.3 . . 1 . . . . . . . . 968 1 50 . 1 1 28 28 LYS H H 1 8.9 . . 1 . . . . . . . . 968 1 51 . 1 1 28 28 LYS N N 15 118.8 . . 1 . . . . . . . . 968 1 52 . 1 1 29 29 ASP H H 1 6.79 . . 1 . . . . . . . . 968 1 53 . 1 1 29 29 ASP N N 15 121.2 . . 1 . . . . . . . . 968 1 54 . 1 1 30 30 VAL H H 1 7.6 . . 1 . . . . . . . . 968 1 55 . 1 1 30 30 VAL N N 15 124.3 . . 1 . . . . . . . . 968 1 56 . 1 1 31 31 ALA H H 1 8.62 . . 1 . . . . . . . . 968 1 57 . 1 1 31 31 ALA N N 15 122.5 . . 1 . . . . . . . . 968 1 58 . 1 1 32 32 ALA H H 1 7.6 . . 1 . . . . . . . . 968 1 59 . 1 1 32 32 ALA N N 15 119.1 . . 1 . . . . . . . . 968 1 60 . 1 1 33 33 LYS H H 1 7.88 . . 1 . . . . . . . . 968 1 61 . 1 1 33 33 LYS N N 15 119.9 . . 1 . . . . . . . . 968 1 62 . 1 1 34 34 PHE H H 1 7.81 . . 1 . . . . . . . . 968 1 63 . 1 1 34 34 PHE N N 15 114.8 . . 1 . . . . . . . . 968 1 64 . 1 1 35 35 ALA H H 1 7.83 . . 1 . . . . . . . . 968 1 65 . 1 1 35 35 ALA N N 15 125 . . 1 . . . . . . . . 968 1 66 . 1 1 36 36 GLY H H 1 8.88 . . 1 . . . . . . . . 968 1 67 . 1 1 36 36 GLY N N 15 111.4 . . 1 . . . . . . . . 968 1 68 . 1 1 37 37 GLN H H 1 7.89 . . 1 . . . . . . . . 968 1 69 . 1 1 37 37 GLN N N 15 121.6 . . 1 . . . . . . . . 968 1 70 . 1 1 38 38 ALA H H 1 8.97 . . 1 . . . . . . . . 968 1 71 . 1 1 38 38 ALA N N 15 132.6 . . 1 . . . . . . . . 968 1 72 . 1 1 39 39 GLY H H 1 9.07 . . 1 . . . . . . . . 968 1 73 . 1 1 39 39 GLY N N 15 111.2 . . 1 . . . . . . . . 968 1 74 . 1 1 40 40 ALA H H 1 7.68 . . 1 . . . . . . . . 968 1 75 . 1 1 40 40 ALA N N 15 124 . . 1 . . . . . . . . 968 1 76 . 1 1 41 41 GLU H H 1 8.83 . . 1 . . . . . . . . 968 1 77 . 1 1 41 41 GLU N N 15 119 . . 1 . . . . . . . . 968 1 78 . 1 1 42 42 ALA H H 1 7.82 . . 1 . . . . . . . . 968 1 79 . 1 1 42 42 ALA N N 15 122.2 . . 1 . . . . . . . . 968 1 80 . 1 1 43 43 GLU H H 1 7.78 . . 1 . . . . . . . . 968 1 81 . 1 1 43 43 GLU N N 15 120.7 . . 1 . . . . . . . . 968 1 82 . 1 1 44 44 LEU H H 1 8.65 . . 1 . . . . . . . . 968 1 83 . 1 1 44 44 LEU N N 15 118.9 . . 1 . . . . . . . . 968 1 84 . 1 1 45 45 ALA H H 1 8.41 . . 1 . . . . . . . . 968 1 85 . 1 1 45 45 ALA N N 15 122.8 . . 1 . . . . . . . . 968 1 86 . 1 1 46 46 GLN H H 1 7.44 . . 1 . . . . . . . . 968 1 87 . 1 1 46 46 GLN N N 15 117.1 . . 1 . . . . . . . . 968 1 88 . 1 1 47 47 ARG H H 1 7.69 . . 1 . . . . . . . . 968 1 89 . 1 1 47 47 ARG NE N 15 86.7 . . 1 . . . . . . . . 968 1 90 . 1 1 47 47 ARG HE H 1 7.3 . . 1 . . . . . . . . 968 1 91 . 1 1 47 47 ARG N N 15 121.2 . . 1 . . . . . . . . 968 1 92 . 1 1 48 48 ILE H H 1 8.19 . . 1 . . . . . . . . 968 1 93 . 1 1 48 48 ILE N N 15 120.4 . . 1 . . . . . . . . 968 1 94 . 1 1 49 49 LYS H H 1 7.17 . . 1 . . . . . . . . 968 1 95 . 1 1 49 49 LYS N N 15 117.5 . . 1 . . . . . . . . 968 1 96 . 1 1 50 50 ASN H H 1 8.09 . . 1 . . . . . . . . 968 1 97 . 1 1 50 50 ASN ND2 N 15 113.7 . . 1 . . . . . . . . 968 1 98 . 1 1 50 50 ASN HD21 H 1 7.57 . . 2 . . . . . . . . 968 1 99 . 1 1 50 50 ASN HD22 H 1 6.79 . . 2 . . . . . . . . 968 1 100 . 1 1 50 50 ASN N N 15 112.8 . . 1 . . . . . . . . 968 1 101 . 1 1 51 51 GLY H H 1 7.43 . . 1 . . . . . . . . 968 1 102 . 1 1 51 51 GLY N N 15 112.3 . . 1 . . . . . . . . 968 1 103 . 1 1 52 52 SER H H 1 7.19 . . 1 . . . . . . . . 968 1 104 . 1 1 52 52 SER N N 15 110.1 . . 1 . . . . . . . . 968 1 105 . 1 1 53 53 GLN H H 1 7.91 . . 1 . . . . . . . . 968 1 106 . 1 1 53 53 GLN NE2 N 15 112.3 . . 1 . . . . . . . . 968 1 107 . 1 1 53 53 GLN HE21 H 1 7.43 . . 2 . . . . . . . . 968 1 108 . 1 1 53 53 GLN HE22 H 1 6.8 . . 2 . . . . . . . . 968 1 109 . 1 1 53 53 GLN N N 15 127 . . 1 . . . . . . . . 968 1 110 . 1 1 54 54 GLY H H 1 8.39 . . 1 . . . . . . . . 968 1 111 . 1 1 54 54 GLY N N 15 112.3 . . 1 . . . . . . . . 968 1 112 . 1 1 55 55 VAL H H 1 10.41 . . 1 . . . . . . . . 968 1 113 . 1 1 55 55 VAL N N 15 129.4 . . 1 . . . . . . . . 968 1 114 . 1 1 56 56 TRP H H 1 10.74 . . 1 . . . . . . . . 968 1 115 . 1 1 56 56 TRP NE1 N 15 131.1 . . 1 . . . . . . . . 968 1 116 . 1 1 56 56 TRP HE1 H 1 11.4 . . 1 . . . . . . . . 968 1 117 . 1 1 56 56 TRP N N 15 122.7 . . 1 . . . . . . . . 968 1 118 . 1 1 57 57 GLY H H 1 7.97 . . 1 . . . . . . . . 968 1 119 . 1 1 57 57 GLY N N 15 111.1 . . 1 . . . . . . . . 968 1 120 . 1 1 59 59 ILE H H 1 7.48 . . 1 . . . . . . . . 968 1 121 . 1 1 59 59 ILE N N 15 124 . . 1 . . . . . . . . 968 1 122 . 1 1 61 61 MET H H 1 8.74 . . 1 . . . . . . . . 968 1 123 . 1 1 61 61 MET N N 15 122 . . 1 . . . . . . . . 968 1 124 . 1 1 64 64 ASN H H 1 6.94 . . 1 . . . . . . . . 968 1 125 . 1 1 64 64 ASN ND2 N 15 119.3 . . 1 . . . . . . . . 968 1 126 . 1 1 64 64 ASN HD21 H 1 7.49 . . 2 . . . . . . . . 968 1 127 . 1 1 64 64 ASN HD22 H 1 3.19 . . 2 . . . . . . . . 968 1 128 . 1 1 64 64 ASN N N 15 119 . . 1 . . . . . . . . 968 1 129 . 1 1 65 65 ALA H H 1 8.77 . . 1 . . . . . . . . 968 1 130 . 1 1 65 65 ALA N N 15 129.2 . . 1 . . . . . . . . 968 1 131 . 1 1 66 66 VAL H H 1 7.69 . . 1 . . . . . . . . 968 1 132 . 1 1 66 66 VAL N N 15 115.1 . . 1 . . . . . . . . 968 1 133 . 1 1 67 67 SER H H 1 9.15 . . 1 . . . . . . . . 968 1 134 . 1 1 67 67 SER N N 15 120.1 . . 1 . . . . . . . . 968 1 135 . 1 1 68 68 ASP H H 1 8.93 . . 1 . . . . . . . . 968 1 136 . 1 1 68 68 ASP N N 15 122.5 . . 1 . . . . . . . . 968 1 137 . 1 1 69 69 ASP H H 1 8.45 . . 1 . . . . . . . . 968 1 138 . 1 1 69 69 ASP N N 15 119.9 . . 1 . . . . . . . . 968 1 139 . 1 1 70 70 GLU H H 1 7.88 . . 1 . . . . . . . . 968 1 140 . 1 1 70 70 GLU N N 15 123.1 . . 1 . . . . . . . . 968 1 141 . 1 1 71 71 ALA H H 1 8.82 . . 1 . . . . . . . . 968 1 142 . 1 1 71 71 ALA N N 15 123 . . 1 . . . . . . . . 968 1 143 . 1 1 72 72 GLN H H 1 8.08 . . 1 . . . . . . . . 968 1 144 . 1 1 72 72 GLN N N 15 119.1 . . 1 . . . . . . . . 968 1 145 . 1 1 73 73 THR H H 1 8.24 . . 1 . . . . . . . . 968 1 146 . 1 1 73 73 THR N N 15 119.3 . . 1 . . . . . . . . 968 1 147 . 1 1 74 74 LEU H H 1 8.61 . . 1 . . . . . . . . 968 1 148 . 1 1 74 74 LEU N N 15 123.6 . . 1 . . . . . . . . 968 1 149 . 1 1 75 75 ALA H H 1 8.81 . . 1 . . . . . . . . 968 1 150 . 1 1 75 75 ALA N N 15 124.2 . . 1 . . . . . . . . 968 1 151 . 1 1 76 76 LYS H H 1 8.2 . . 1 . . . . . . . . 968 1 152 . 1 1 76 76 LYS N N 15 117.5 . . 1 . . . . . . . . 968 1 153 . 1 1 77 77 TRP H H 1 7.91 . . 1 . . . . . . . . 968 1 154 . 1 1 77 77 TRP NE1 N 15 132.2 . . 1 . . . . . . . . 968 1 155 . 1 1 77 77 TRP HE1 H 1 10.13 . . 1 . . . . . . . . 968 1 156 . 1 1 77 77 TRP N N 15 122.5 . . 1 . . . . . . . . 968 1 157 . 1 1 78 78 VAL H H 1 9.21 . . 1 . . . . . . . . 968 1 158 . 1 1 78 78 VAL N N 15 125.5 . . 1 . . . . . . . . 968 1 159 . 1 1 79 79 LEU H H 1 7.76 . . 1 . . . . . . . . 968 1 160 . 1 1 79 79 LEU N N 15 115.9 . . 1 . . . . . . . . 968 1 161 . 1 1 80 80 SER H H 1 7.49 . . 1 . . . . . . . . 968 1 162 . 1 1 80 80 SER N N 15 114.9 . . 1 . . . . . . . . 968 1 163 . 1 1 81 81 GLN H H 1 7.19 . . 1 . . . . . . . . 968 1 164 . 1 1 81 81 GLN NE2 N 15 111.3 . . 1 . . . . . . . . 968 1 165 . 1 1 81 81 GLN HE21 H 1 5.66 . . 2 . . . . . . . . 968 1 166 . 1 1 81 81 GLN HE22 H 1 5.14 . . 2 . . . . . . . . 968 1 167 . 1 1 81 81 GLN N N 15 122.3 . . 1 . . . . . . . . 968 1 168 . 1 1 82 82 LYS H H 1 7.6 . . 1 . . . . . . . . 968 1 169 . 1 1 82 82 LYS N N 15 126.5 . . 1 . . . . . . . . 968 1 stop_ save_