################################### # 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 971 _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 . 971 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 8.12 . . 1 . . . . . . . . 971 1 2 . 1 1 2 2 ASP N N 15 123.2 . . 1 . . . . . . . . 971 1 3 . 1 1 4 4 GLU H H 1 7.93 . . 1 . . . . . . . . 971 1 4 . 1 1 4 4 GLU N N 15 117.8 . . 1 . . . . . . . . 971 1 5 . 1 1 5 5 VAL H H 1 7.08 . . 1 . . . . . . . . 971 1 6 . 1 1 5 5 VAL N N 15 121 . . 1 . . . . . . . . 971 1 7 . 1 1 6 6 LEU H H 1 7.51 . . 1 . . . . . . . . 971 1 8 . 1 1 6 6 LEU N N 15 122.3 . . 1 . . . . . . . . 971 1 9 . 1 1 7 7 PHE H H 1 8.2 . . 1 . . . . . . . . 971 1 10 . 1 1 7 7 PHE N N 15 120.9 . . 1 . . . . . . . . 971 1 11 . 1 1 8 8 LYS H H 1 6.94 . . 1 . . . . . . . . 971 1 12 . 1 1 8 8 LYS N N 15 116 . . 1 . . . . . . . . 971 1 13 . 1 1 9 9 ASN H H 1 8.69 . . 1 . . . . . . . . 971 1 14 . 1 1 9 9 ASN N N 15 120.4 . . 1 . . . . . . . . 971 1 15 . 1 1 10 10 LYS H H 1 8.82 . . 1 . . . . . . . . 971 1 16 . 1 1 10 10 LYS N N 15 117.3 . . 1 . . . . . . . . 971 1 17 . 1 1 11 11 GLY H H 1 7.77 . . 1 . . . . . . . . 971 1 18 . 1 1 11 11 GLY N N 15 107 . . 1 . . . . . . . . 971 1 19 . 1 1 13 13 VAL H H 1 6.55 . . 1 . . . . . . . . 971 1 20 . 1 1 13 13 VAL N N 15 114.7 . . 1 . . . . . . . . 971 1 21 . 1 1 14 14 ALA H H 1 7.38 . . 1 . . . . . . . . 971 1 22 . 1 1 14 14 ALA N N 15 123.7 . . 1 . . . . . . . . 971 1 23 . 1 1 16 16 HIS H H 1 6.78 . . 1 . . . . . . . . 971 1 24 . 1 1 16 16 HIS ND1 N 15 168.2 . . 1 . . . . . . . . 971 1 25 . 1 1 16 16 HIS HD1 H 1 8.61 . . 1 . . . . . . . . 971 1 26 . 1 1 16 16 HIS N N 15 119.5 . . 1 . . . . . . . . 971 1 27 . 1 1 17 17 ALA H H 1 7.53 . . 1 . . . . . . . . 971 1 28 . 1 1 17 17 ALA N N 15 121.9 . . 1 . . . . . . . . 971 1 29 . 1 1 18 18 ILE H H 1 8.1 . . 1 . . . . . . . . 971 1 30 . 1 1 18 18 ILE N N 15 119.2 . . 1 . . . . . . . . 971 1 31 . 1 1 19 19 ASP H H 1 7.93 . . 1 . . . . . . . . 971 1 32 . 1 1 19 19 ASP N N 15 113.3 . . 1 . . . . . . . . 971 1 33 . 1 1 20 20 THR H H 1 6.44 . . 1 . . . . . . . . 971 1 34 . 1 1 20 20 THR N N 15 113.2 . . 1 . . . . . . . . 971 1 35 . 1 1 21 21 LYS H H 1 8.17 . . 1 . . . . . . . . 971 1 36 . 1 1 21 21 LYS N N 15 128.4 . . 1 . . . . . . . . 971 1 37 . 1 1 22 22 MET H H 1 7.2 . . 1 . . . . . . . . 971 1 38 . 1 1 22 22 MET N N 15 130.7 . . 1 . . . . . . . . 971 1 39 . 1 1 23 23 VAL H H 1 6.84 . . 1 . . . . . . . . 971 1 40 . 1 1 23 23 VAL N N 15 124.2 . . 1 . . . . . . . . 971 1 41 . 1 1 24 24 GLY H H 1 6.58 . . 1 . . . . . . . . 971 1 42 . 1 1 24 24 GLY N N 15 104.5 . . 1 . . . . . . . . 971 1 43 . 1 1 26 26 ALA H H 1 8.2 . . 1 . . . . . . . . 971 1 44 . 1 1 26 26 ALA N N 15 124.6 . . 1 . . . . . . . . 971 1 45 . 1 1 27 27 TYR H H 1 7.43 . . 1 . . . . . . . . 971 1 46 . 1 1 27 27 TYR N N 15 124.5 . . 1 . . . . . . . . 971 1 47 . 1 1 28 28 LYS H H 1 8.68 . . 1 . . . . . . . . 971 1 48 . 1 1 28 28 LYS N N 15 119 . . 1 . . . . . . . . 971 1 49 . 1 1 29 29 ASP H H 1 6.69 . . 1 . . . . . . . . 971 1 50 . 1 1 29 29 ASP N N 15 121.1 . . 1 . . . . . . . . 971 1 51 . 1 1 30 30 VAL H H 1 7.47 . . 1 . . . . . . . . 971 1 52 . 1 1 30 30 VAL N N 15 123.8 . . 1 . . . . . . . . 971 1 53 . 1 1 31 31 ALA H H 1 8.48 . . 1 . . . . . . . . 971 1 54 . 1 1 31 31 ALA N N 15 122.6 . . 1 . . . . . . . . 971 1 55 . 1 1 32 32 ALA H H 1 7.52 . . 1 . . . . . . . . 971 1 56 . 1 1 32 32 ALA N N 15 119.2 . . 1 . . . . . . . . 971 1 57 . 1 1 33 33 LYS H H 1 7.75 . . 1 . . . . . . . . 971 1 58 . 1 1 33 33 LYS N N 15 119.6 . . 1 . . . . . . . . 971 1 59 . 1 1 34 34 PHE H H 1 7.74 . . 1 . . . . . . . . 971 1 60 . 1 1 34 34 PHE N N 15 115.2 . . 1 . . . . . . . . 971 1 61 . 1 1 35 35 ALA H H 1 7.84 . . 1 . . . . . . . . 971 1 62 . 1 1 35 35 ALA N N 15 124.9 . . 1 . . . . . . . . 971 1 63 . 1 1 37 37 GLN H H 1 7.77 . . 1 . . . . . . . . 971 1 64 . 1 1 37 37 GLN N N 15 121.8 . . 1 . . . . . . . . 971 1 65 . 1 1 38 38 ALA H H 1 8.68 . . 1 . . . . . . . . 971 1 66 . 1 1 38 38 ALA N N 15 132.2 . . 1 . . . . . . . . 971 1 67 . 1 1 40 40 ALA H H 1 7.62 . . 1 . . . . . . . . 971 1 68 . 1 1 40 40 ALA N N 15 124.1 . . 1 . . . . . . . . 971 1 69 . 1 1 41 41 GLU H H 1 8.8 . . 1 . . . . . . . . 971 1 70 . 1 1 41 41 GLU N N 15 118.7 . . 1 . . . . . . . . 971 1 71 . 1 1 42 42 ALA H H 1 7.54 . . 1 . . . . . . . . 971 1 72 . 1 1 42 42 ALA N N 15 122.4 . . 1 . . . . . . . . 971 1 73 . 1 1 43 43 GLU H H 1 7.64 . . 1 . . . . . . . . 971 1 74 . 1 1 43 43 GLU N N 15 120.6 . . 1 . . . . . . . . 971 1 75 . 1 1 44 44 LEU H H 1 8.48 . . 1 . . . . . . . . 971 1 76 . 1 1 44 44 LEU N N 15 119.2 . . 1 . . . . . . . . 971 1 77 . 1 1 45 45 ALA H H 1 8.22 . . 1 . . . . . . . . 971 1 78 . 1 1 45 45 ALA N N 15 122.7 . . 1 . . . . . . . . 971 1 79 . 1 1 46 46 GLN H H 1 7.34 . . 1 . . . . . . . . 971 1 80 . 1 1 46 46 GLN N N 15 117 . . 1 . . . . . . . . 971 1 81 . 1 1 48 48 ILE H H 1 7.99 . . 1 . . . . . . . . 971 1 82 . 1 1 48 48 ILE N N 15 120.5 . . 1 . . . . . . . . 971 1 83 . 1 1 49 49 LYS H H 1 7.05 . . 1 . . . . . . . . 971 1 84 . 1 1 49 49 LYS N N 15 117.6 . . 1 . . . . . . . . 971 1 85 . 1 1 50 50 ASN H H 1 7.93 . . 1 . . . . . . . . 971 1 86 . 1 1 50 50 ASN N N 15 113.3 . . 1 . . . . . . . . 971 1 87 . 1 1 51 51 GLY H H 1 7.28 . . 1 . . . . . . . . 971 1 88 . 1 1 51 51 GLY N N 15 112 . . 1 . . . . . . . . 971 1 89 . 1 1 52 52 SER H H 1 7.06 . . 1 . . . . . . . . 971 1 90 . 1 1 52 52 SER N N 15 110.4 . . 1 . . . . . . . . 971 1 91 . 1 1 53 53 GLN H H 1 7.72 . . 1 . . . . . . . . 971 1 92 . 1 1 53 53 GLN N N 15 126.7 . . 1 . . . . . . . . 971 1 93 . 1 1 54 54 GLY H H 1 8.23 . . 1 . . . . . . . . 971 1 94 . 1 1 54 54 GLY N N 15 112.6 . . 1 . . . . . . . . 971 1 95 . 1 1 55 55 VAL H H 1 10.22 . . 1 . . . . . . . . 971 1 96 . 1 1 55 55 VAL N N 15 129.1 . . 1 . . . . . . . . 971 1 97 . 1 1 56 56 TRP H H 1 10.6 . . 1 . . . . . . . . 971 1 98 . 1 1 56 56 TRP NE1 N 15 131.2 . . 1 . . . . . . . . 971 1 99 . 1 1 56 56 TRP HE1 H 1 11.21 . . 1 . . . . . . . . 971 1 100 . 1 1 56 56 TRP N N 15 123 . . 1 . . . . . . . . 971 1 101 . 1 1 57 57 GLY H H 1 7.92 . . 1 . . . . . . . . 971 1 102 . 1 1 57 57 GLY N N 15 110.9 . . 1 . . . . . . . . 971 1 103 . 1 1 59 59 ILE H H 1 7.35 . . 1 . . . . . . . . 971 1 104 . 1 1 59 59 ILE N N 15 123.6 . . 1 . . . . . . . . 971 1 105 . 1 1 61 61 MET H H 1 8.56 . . 1 . . . . . . . . 971 1 106 . 1 1 61 61 MET N N 15 122.1 . . 1 . . . . . . . . 971 1 107 . 1 1 64 64 ASN H H 1 6.86 . . 1 . . . . . . . . 971 1 108 . 1 1 64 64 ASN ND2 N 15 118.6 . . 1 . . . . . . . . 971 1 109 . 1 1 64 64 ASN HD21 H 1 7.21 . . 2 . . . . . . . . 971 1 110 . 1 1 64 64 ASN HD22 H 1 3.14 . . 2 . . . . . . . . 971 1 111 . 1 1 64 64 ASN N N 15 119.3 . . 1 . . . . . . . . 971 1 112 . 1 1 66 66 VAL H H 1 7.55 . . 1 . . . . . . . . 971 1 113 . 1 1 66 66 VAL N N 15 115.5 . . 1 . . . . . . . . 971 1 114 . 1 1 67 67 SER H H 1 9.02 . . 1 . . . . . . . . 971 1 115 . 1 1 67 67 SER N N 15 120.2 . . 1 . . . . . . . . 971 1 116 . 1 1 68 68 ASP H H 1 8.73 . . 1 . . . . . . . . 971 1 117 . 1 1 68 68 ASP N N 15 122.6 . . 1 . . . . . . . . 971 1 118 . 1 1 69 69 ASP H H 1 8.28 . . 1 . . . . . . . . 971 1 119 . 1 1 69 69 ASP N N 15 119.6 . . 1 . . . . . . . . 971 1 120 . 1 1 70 70 GLU H H 1 7.7 . . 1 . . . . . . . . 971 1 121 . 1 1 70 70 GLU N N 15 123.2 . . 1 . . . . . . . . 971 1 122 . 1 1 71 71 ALA H H 1 8.7 . . 1 . . . . . . . . 971 1 123 . 1 1 71 71 ALA N N 15 123.1 . . 1 . . . . . . . . 971 1 124 . 1 1 72 72 GLN H H 1 8.01 . . 1 . . . . . . . . 971 1 125 . 1 1 72 72 GLN N N 15 119.2 . . 1 . . . . . . . . 971 1 126 . 1 1 73 73 THR H H 1 8.08 . . 1 . . . . . . . . 971 1 127 . 1 1 73 73 THR N N 15 119.5 . . 1 . . . . . . . . 971 1 128 . 1 1 74 74 LEU H H 1 8.48 . . 1 . . . . . . . . 971 1 129 . 1 1 74 74 LEU N N 15 123.6 . . 1 . . . . . . . . 971 1 130 . 1 1 75 75 ALA H H 1 8.69 . . 1 . . . . . . . . 971 1 131 . 1 1 75 75 ALA N N 15 124.2 . . 1 . . . . . . . . 971 1 132 . 1 1 76 76 LYS H H 1 8.11 . . 1 . . . . . . . . 971 1 133 . 1 1 76 76 LYS N N 15 117.5 . . 1 . . . . . . . . 971 1 134 . 1 1 77 77 TRP H H 1 7.88 . . 1 . . . . . . . . 971 1 135 . 1 1 77 77 TRP NE1 N 15 132.1 . . 1 . . . . . . . . 971 1 136 . 1 1 77 77 TRP HE1 H 1 9.98 . . 1 . . . . . . . . 971 1 137 . 1 1 77 77 TRP N N 15 122.7 . . 1 . . . . . . . . 971 1 138 . 1 1 78 78 VAL H H 1 9.01 . . 1 . . . . . . . . 971 1 139 . 1 1 78 78 VAL N N 15 125.1 . . 1 . . . . . . . . 971 1 140 . 1 1 79 79 LEU H H 1 7.64 . . 1 . . . . . . . . 971 1 141 . 1 1 79 79 LEU N N 15 116.1 . . 1 . . . . . . . . 971 1 142 . 1 1 80 80 SER H H 1 7.42 . . 1 . . . . . . . . 971 1 143 . 1 1 80 80 SER N N 15 115 . . 1 . . . . . . . . 971 1 144 . 1 1 81 81 GLN H H 1 7.09 . . 1 . . . . . . . . 971 1 145 . 1 1 81 81 GLN NE2 N 15 111 . . 1 . . . . . . . . 971 1 146 . 1 1 81 81 GLN HE21 H 1 5.45 . . 2 . . . . . . . . 971 1 147 . 1 1 81 81 GLN HE22 H 1 5.08 . . 2 . . . . . . . . 971 1 148 . 1 1 81 81 GLN N N 15 122.4 . . 1 . . . . . . . . 971 1 149 . 1 1 82 82 LYS H H 1 7.29 . . 1 . . . . . . . . 971 1 150 . 1 1 82 82 LYS N N 15 126.4 . . 1 . . . . . . . . 971 1 stop_ save_