################################### # 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 494 _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 . 494 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 HIS H H 1 8.83 . . 1 . . . . . . . . 494 1 2 . 1 1 9 9 LYS H H 1 8.51 . . 1 . . . . . . . . 494 1 3 . 1 1 10 10 GLU H H 1 9.29 . . 1 . . . . . . . . 494 1 4 . 1 1 12 12 ALA H H 1 8.09 . . 1 . . . . . . . . 494 1 5 . 1 1 13 13 THR H H 1 8.09 . . 1 . . . . . . . . 494 1 6 . 1 1 14 14 LEU H H 1 9.08 . . 1 . . . . . . . . 494 1 7 . 1 1 15 15 ILE H H 1 8.31 . . 1 . . . . . . . . 494 1 8 . 1 1 16 16 LYS H H 1 8.02 . . 1 . . . . . . . . 494 1 9 . 1 1 17 17 ALA H H 1 9.37 . . 1 . . . . . . . . 494 1 10 . 1 1 18 18 ILE H H 1 7.93 . . 1 . . . . . . . . 494 1 11 . 1 1 19 19 ASP H H 1 8.51 . . 1 . . . . . . . . 494 1 12 . 1 1 20 20 GLY H H 1 8.85 . . 1 . . . . . . . . 494 1 13 . 1 1 21 21 ASP H H 1 7.69 . . 1 . . . . . . . . 494 1 14 . 1 1 22 22 THR H H 1 7.7 . . 1 . . . . . . . . 494 1 15 . 1 1 23 23 VAL H H 1 9.15 . . 1 . . . . . . . . 494 1 16 . 1 1 24 24 LYS H H 1 9.44 . . 1 . . . . . . . . 494 1 17 . 1 1 25 25 LEU H H 1 9.33 . . 1 . . . . . . . . 494 1 18 . 1 1 26 26 MET H H 1 9.51 . . 1 . . . . . . . . 494 1 19 . 1 1 27 27 TYR H H 1 9.03 . . 1 . . . . . . . . 494 1 20 . 1 1 28 28 LYS H H 1 9.25 . . 1 . . . . . . . . 494 1 21 . 1 1 29 29 GLY H H 1 8.37 . . 1 . . . . . . . . 494 1 22 . 1 1 30 30 GLN H H 1 7.82 . . 1 . . . . . . . . 494 1 23 . 1 1 32 32 MET H H 1 9.5 . . 1 . . . . . . . . 494 1 24 . 1 1 33 33 THR H H 1 8.86 . . 1 . . . . . . . . 494 1 25 . 1 1 34 34 PHE H H 1 9.69 . . 1 . . . . . . . . 494 1 26 . 1 1 35 35 ARG H H 1 9.84 . . 1 . . . . . . . . 494 1 27 . 1 1 38 38 LEU H H 1 9.32 . . 1 . . . . . . . . 494 1 28 . 1 1 39 39 VAL H H 1 6.94 . . 1 . . . . . . . . 494 1 29 . 1 1 40 40 ASP H H 1 8.88 . . 1 . . . . . . . . 494 1 30 . 1 1 44 44 THR H H 1 8.3 . . 1 . . . . . . . . 494 1 31 . 1 1 45 45 LYS H H 1 8.13 . . 1 . . . . . . . . 494 1 32 . 1 1 46 46 HIS H H 1 8.34 . . 1 . . . . . . . . 494 1 33 . 1 1 50 50 GLY H H 1 8.23 . . 1 . . . . . . . . 494 1 34 . 1 1 51 51 VAL H H 1 8.02 . . 1 . . . . . . . . 494 1 35 . 1 1 52 52 GLU H H 1 8.24 . . 1 . . . . . . . . 494 1 36 . 1 1 58 58 ALA H H 1 8.82 . . 1 . . . . . . . . 494 1 37 . 1 1 59 59 SER H H 1 8.3 . . 1 . . . . . . . . 494 1 38 . 1 1 60 60 ALA H H 1 8.25 . . 1 . . . . . . . . 494 1 39 . 1 1 61 61 PHE H H 1 8.15 . . 1 . . . . . . . . 494 1 40 . 1 1 62 62 THR H H 1 8.58 . . 1 . . . . . . . . 494 1 41 . 1 1 63 63 LYS H H 1 8.04 . . 1 . . . . . . . . 494 1 42 . 1 1 64 64 LYS H H 1 7.95 . . 1 . . . . . . . . 494 1 43 . 1 1 65 65 MET H H 1 7.65 . . 1 . . . . . . . . 494 1 44 . 1 1 66 66 VAL H H 1 8.22 . . 1 . . . . . . . . 494 1 45 . 1 1 67 67 GLU H H 1 8.78 . . 1 . . . . . . . . 494 1 46 . 1 1 68 68 ASN H H 1 7.32 . . 1 . . . . . . . . 494 1 47 . 1 1 69 69 ALA H H 1 6.68 . . 1 . . . . . . . . 494 1 48 . 1 1 70 70 LYS H H 1 10.11 . . 1 . . . . . . . . 494 1 49 . 1 1 71 71 LYS H H 1 8.85 . . 1 . . . . . . . . 494 1 50 . 1 1 72 72 ILE H H 1 8.86 . . 1 . . . . . . . . 494 1 51 . 1 1 73 73 GLU H H 1 8.8 . . 1 . . . . . . . . 494 1 52 . 1 1 74 74 VAL H H 1 9.54 . . 1 . . . . . . . . 494 1 53 . 1 1 75 75 GLU H H 1 8.82 . . 1 . . . . . . . . 494 1 54 . 1 1 76 76 PHE H H 1 8.79 . . 1 . . . . . . . . 494 1 55 . 1 1 77 77 ASP H H 1 9.26 . . 1 . . . . . . . . 494 1 56 . 1 1 78 78 LYS H H 1 10.31 . . 1 . . . . . . . . 494 1 57 . 1 1 79 79 GLY H H 1 8.64 . . 1 . . . . . . . . 494 1 58 . 1 1 80 80 GLN H H 1 8.68 . . 1 . . . . . . . . 494 1 59 . 1 1 81 81 ARG H H 1 8.55 . . 1 . . . . . . . . 494 1 60 . 1 1 82 82 THR H H 1 7.33 . . 1 . . . . . . . . 494 1 61 . 1 1 83 83 ASP H H 1 8.75 . . 1 . . . . . . . . 494 1 62 . 1 1 84 84 LYS H H 1 8.67 . . 1 . . . . . . . . 494 1 63 . 1 1 85 85 TYR H H 1 8.15 . . 1 . . . . . . . . 494 1 64 . 1 1 86 86 GLY H H 1 8.18 . . 1 . . . . . . . . 494 1 65 . 1 1 87 87 ARG H H 1 8.67 . . 1 . . . . . . . . 494 1 66 . 1 1 88 88 GLY H H 1 8.8 . . 1 . . . . . . . . 494 1 67 . 1 1 89 89 LEU H H 1 8.32 . . 1 . . . . . . . . 494 1 68 . 1 1 90 90 ALA H H 1 7.32 . . 1 . . . . . . . . 494 1 69 . 1 1 91 91 TYR H H 1 9.02 . . 1 . . . . . . . . 494 1 70 . 1 1 92 92 ILE H H 1 7.79 . . 1 . . . . . . . . 494 1 71 . 1 1 93 93 TYR H H 1 9.52 . . 1 . . . . . . . . 494 1 72 . 1 1 94 94 ALA H H 1 9.23 . . 1 . . . . . . . . 494 1 73 . 1 1 95 95 ASP H H 1 9.65 . . 1 . . . . . . . . 494 1 74 . 1 1 96 96 GLY H H 1 9.28 . . 1 . . . . . . . . 494 1 75 . 1 1 97 97 LYS H H 1 7.86 . . 1 . . . . . . . . 494 1 76 . 1 1 98 98 MET H H 1 9.23 . . 1 . . . . . . . . 494 1 77 . 1 1 99 99 VAL H H 1 10.1 . . 1 . . . . . . . . 494 1 78 . 1 1 100 100 ASN H H 1 9.58 . . 1 . . . . . . . . 494 1 79 . 1 1 101 101 GLU H H 1 6.15 . . 1 . . . . . . . . 494 1 80 . 1 1 102 102 ALA H H 1 7.84 . . 1 . . . . . . . . 494 1 81 . 1 1 103 103 LEU H H 1 8 . . 1 . . . . . . . . 494 1 82 . 1 1 104 104 VAL H H 1 6.87 . . 1 . . . . . . . . 494 1 83 . 1 1 105 105 ARG H H 1 9.04 . . 1 . . . . . . . . 494 1 84 . 1 1 106 106 GLN H H 1 7.15 . . 1 . . . . . . . . 494 1 85 . 1 1 107 107 GLY H H 1 8.01 . . 1 . . . . . . . . 494 1 86 . 1 1 108 108 LEU H H 1 7.76 . . 1 . . . . . . . . 494 1 87 . 1 1 109 109 ALA H H 1 6.92 . . 1 . . . . . . . . 494 1 88 . 1 1 110 110 LYS H H 1 7.59 . . 1 . . . . . . . . 494 1 89 . 1 1 111 111 VAL H H 1 9.13 . . 1 . . . . . . . . 494 1 90 . 1 1 112 112 ALA H H 1 7.92 . . 1 . . . . . . . . 494 1 91 . 1 1 113 113 TYR H H 1 7.78 . . 1 . . . . . . . . 494 1 92 . 1 1 114 114 VAL H H 1 7.74 . . 1 . . . . . . . . 494 1 93 . 1 1 115 115 TYR H H 1 8.97 . . 1 . . . . . . . . 494 1 94 . 1 1 116 116 LYS H H 1 8.65 . . 1 . . . . . . . . 494 1 95 . 1 1 118 118 ASN H H 1 8.62 . . 1 . . . . . . . . 494 1 96 . 1 1 119 119 ASN H H 1 8.15 . . 1 . . . . . . . . 494 1 97 . 1 1 120 120 THR H H 1 10.54 . . 1 . . . . . . . . 494 1 98 . 1 1 121 121 HIS H H 1 6.93 . . 1 . . . . . . . . 494 1 99 . 1 1 122 122 GLU H H 1 7.53 . . 1 . . . . . . . . 494 1 100 . 1 1 123 123 GLN H H 1 8.87 . . 1 . . . . . . . . 494 1 101 . 1 1 124 124 LEU H H 1 7.79 . . 1 . . . . . . . . 494 1 102 . 1 1 125 125 LEU H H 1 7.68 . . 1 . . . . . . . . 494 1 103 . 1 1 126 126 ARG H H 1 8.9 . . 1 . . . . . . . . 494 1 104 . 1 1 127 127 LYS H H 1 8.15 . . 1 . . . . . . . . 494 1 105 . 1 1 128 128 SER H H 1 7.75 . . 1 . . . . . . . . 494 1 106 . 1 1 129 129 GLU H H 1 8.47 . . 1 . . . . . . . . 494 1 107 . 1 1 130 130 ALA H H 1 7.94 . . 1 . . . . . . . . 494 1 108 . 1 1 131 131 GLN H H 1 7.45 . . 1 . . . . . . . . 494 1 109 . 1 1 132 132 ALA H H 1 7.85 . . 1 . . . . . . . . 494 1 110 . 1 1 133 133 LYS H H 1 8.17 . . 1 . . . . . . . . 494 1 111 . 1 1 134 134 LYS H H 1 7.77 . . 1 . . . . . . . . 494 1 112 . 1 1 135 135 GLU H H 1 7.59 . . 1 . . . . . . . . 494 1 113 . 1 1 136 136 LYS H H 1 7.81 . . 1 . . . . . . . . 494 1 114 . 1 1 137 137 LEU H H 1 7.6 . . 1 . . . . . . . . 494 1 115 . 1 1 138 138 ASN H H 1 9 . . 1 . . . . . . . . 494 1 116 . 1 1 139 139 ILE H H 1 8.34 . . 1 . . . . . . . . 494 1 117 . 1 1 140 140 TRP H H 1 7.77 . . 1 . . . . . . . . 494 1 118 . 1 1 141 141 SER H H 1 8.04 . . 1 . . . . . . . . 494 1 119 . 1 1 142 142 GLU H H 1 7.89 . . 1 . . . . . . . . 494 1 120 . 1 1 143 143 ASP H H 1 8.3 . . 1 . . . . . . . . 494 1 stop_ save_