################################### # 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 1878 _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 . 1878 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 ND1 N 15 180.7 . . 1 . . . . . . . . 1878 1 2 . 1 1 8 8 HIS NE2 N 15 175.2 . . 1 . . . . . . . . 1878 1 3 . 1 1 8 8 HIS N N 15 119 . . 1 . . . . . . . . 1878 1 4 . 1 1 9 9 LYS N N 15 124.8 . . 1 . . . . . . . . 1878 1 5 . 1 1 10 10 GLU N N 15 123.8 . . 1 . . . . . . . . 1878 1 6 . 1 1 12 12 ALA N N 15 120.9 . . 1 . . . . . . . . 1878 1 7 . 1 1 13 13 THR N N 15 110.3 . . 1 . . . . . . . . 1878 1 8 . 1 1 14 14 LEU N N 15 126.3 . . 1 . . . . . . . . 1878 1 9 . 1 1 15 15 ILE N N 15 125.9 . . 1 . . . . . . . . 1878 1 10 . 1 1 16 16 LYS N N 15 115.2 . . 1 . . . . . . . . 1878 1 11 . 1 1 17 17 ALA N N 15 130.3 . . 1 . . . . . . . . 1878 1 12 . 1 1 18 18 ILE N N 15 119.6 . . 1 . . . . . . . . 1878 1 13 . 1 1 19 19 ASP N N 15 125 . . 1 . . . . . . . . 1878 1 14 . 1 1 20 20 GLY N N 15 104.7 . . 1 . . . . . . . . 1878 1 15 . 1 1 21 21 ASP N N 15 111.6 . . 1 . . . . . . . . 1878 1 16 . 1 1 22 22 THR N N 15 116.1 . . 1 . . . . . . . . 1878 1 17 . 1 1 23 23 VAL N N 15 120.5 . . 1 . . . . . . . . 1878 1 18 . 1 1 24 24 LYS N N 15 128.1 . . 1 . . . . . . . . 1878 1 19 . 1 1 25 25 LEU N N 15 128 . . 1 . . . . . . . . 1878 1 20 . 1 1 26 26 MET N N 15 123 . . 1 . . . . . . . . 1878 1 21 . 1 1 27 27 TYR N N 15 130.6 . . 1 . . . . . . . . 1878 1 22 . 1 1 28 28 LYS N N 15 128.3 . . 1 . . . . . . . . 1878 1 23 . 1 1 29 29 GLY N N 15 103.3 . . 1 . . . . . . . . 1878 1 24 . 1 1 30 30 GLN N N 15 120.2 . . 1 . . . . . . . . 1878 1 25 . 1 1 32 32 MET N N 15 126.7 . . 1 . . . . . . . . 1878 1 26 . 1 1 33 33 THR N N 15 124.6 . . 1 . . . . . . . . 1878 1 27 . 1 1 34 34 PHE N N 15 124 . . 1 . . . . . . . . 1878 1 28 . 1 1 35 35 ARG N N 15 126.7 . . 1 . . . . . . . . 1878 1 29 . 1 1 37 37 LEU N N 15 127 . . 1 . . . . . . . . 1878 1 30 . 1 1 38 38 LEU N N 15 114.1 . . 1 . . . . . . . . 1878 1 31 . 1 1 39 39 VAL N N 15 109.4 . . 1 . . . . . . . . 1878 1 32 . 1 1 40 40 ASP N N 15 123.1 . . 1 . . . . . . . . 1878 1 33 . 1 1 43 43 GLU N N 15 122.7 . . 1 . . . . . . . . 1878 1 34 . 1 1 44 44 THR N N 15 114.6 . . 1 . . . . . . . . 1878 1 35 . 1 1 46 46 HIS NE2 N 15 173.3 . . 1 . . . . . . . . 1878 1 36 . 1 1 46 46 HIS N N 15 120 . . 1 . . . . . . . . 1878 1 37 . 1 1 50 50 GLY N N 15 111.3 . . 1 . . . . . . . . 1878 1 38 . 1 1 51 51 VAL N N 15 119.4 . . 1 . . . . . . . . 1878 1 39 . 1 1 55 55 GLY N N 15 110.1 . . 1 . . . . . . . . 1878 1 40 . 1 1 58 58 ALA N N 15 125.3 . . 1 . . . . . . . . 1878 1 41 . 1 1 59 59 SER N N 15 112.6 . . 1 . . . . . . . . 1878 1 42 . 1 1 60 60 ALA N N 15 123.8 . . 1 . . . . . . . . 1878 1 43 . 1 1 61 61 PHE N N 15 122.5 . . 1 . . . . . . . . 1878 1 44 . 1 1 62 62 THR N N 15 120.9 . . 1 . . . . . . . . 1878 1 45 . 1 1 63 63 LYS N N 15 120.7 . . 1 . . . . . . . . 1878 1 46 . 1 1 64 64 LYS N N 15 118.2 . . 1 . . . . . . . . 1878 1 47 . 1 1 65 65 MET N N 15 117.1 . . 1 . . . . . . . . 1878 1 48 . 1 1 66 66 VAL N N 15 108.7 . . 1 . . . . . . . . 1878 1 49 . 1 1 67 67 GLU N N 15 121.7 . . 1 . . . . . . . . 1878 1 50 . 1 1 68 68 ASN N N 15 114.4 . . 1 . . . . . . . . 1878 1 51 . 1 1 69 69 ALA N N 15 122.2 . . 1 . . . . . . . . 1878 1 52 . 1 1 70 70 LYS N N 15 126.3 . . 1 . . . . . . . . 1878 1 53 . 1 1 71 71 LYS N N 15 122.2 . . 1 . . . . . . . . 1878 1 54 . 1 1 72 72 ILE N N 15 129.8 . . 1 . . . . . . . . 1878 1 55 . 1 1 73 73 GLU N N 15 124.1 . . 1 . . . . . . . . 1878 1 56 . 1 1 74 74 VAL N N 15 118.6 . . 1 . . . . . . . . 1878 1 57 . 1 1 75 75 GLU N N 15 127.9 . . 1 . . . . . . . . 1878 1 58 . 1 1 76 76 PHE N N 15 127.6 . . 1 . . . . . . . . 1878 1 59 . 1 1 77 77 ASP N N 15 124.3 . . 1 . . . . . . . . 1878 1 60 . 1 1 78 78 LYS N N 15 119.9 . . 1 . . . . . . . . 1878 1 61 . 1 1 79 79 GLY N N 15 111.7 . . 1 . . . . . . . . 1878 1 62 . 1 1 80 80 GLN N N 15 125.7 . . 1 . . . . . . . . 1878 1 63 . 1 1 81 81 ARG N N 15 122.5 . . 1 . . . . . . . . 1878 1 64 . 1 1 82 82 THR N N 15 107.7 . . 1 . . . . . . . . 1878 1 65 . 1 1 83 83 ASP N N 15 121.8 . . 1 . . . . . . . . 1878 1 66 . 1 1 84 84 LYS N N 15 117.7 . . 1 . . . . . . . . 1878 1 67 . 1 1 85 85 TYR N N 15 119.7 . . 1 . . . . . . . . 1878 1 68 . 1 1 86 86 GLY N N 15 109.2 . . 1 . . . . . . . . 1878 1 69 . 1 1 87 87 ARG N N 15 122.2 . . 1 . . . . . . . . 1878 1 70 . 1 1 88 88 GLY N N 15 109.3 . . 1 . . . . . . . . 1878 1 71 . 1 1 89 89 LEU N N 15 126.5 . . 1 . . . . . . . . 1878 1 72 . 1 1 90 90 ALA N N 15 121.3 . . 1 . . . . . . . . 1878 1 73 . 1 1 91 91 TYR N N 15 123.3 . . 1 . . . . . . . . 1878 1 74 . 1 1 92 92 ILE N N 15 123.5 . . 1 . . . . . . . . 1878 1 75 . 1 1 93 93 TYR N N 15 127.2 . . 1 . . . . . . . . 1878 1 76 . 1 1 94 94 ALA N N 15 126.8 . . 1 . . . . . . . . 1878 1 77 . 1 1 95 95 ASP N N 15 128.2 . . 1 . . . . . . . . 1878 1 78 . 1 1 96 96 GLY N N 15 103.9 . . 1 . . . . . . . . 1878 1 79 . 1 1 97 97 LYS N N 15 122.4 . . 1 . . . . . . . . 1878 1 80 . 1 1 98 98 MET N N 15 127.7 . . 1 . . . . . . . . 1878 1 81 . 1 1 99 99 VAL N N 15 136.7 . . 1 . . . . . . . . 1878 1 82 . 1 1 100 100 ASN N N 15 109.3 . . 1 . . . . . . . . 1878 1 83 . 1 1 101 101 GLU N N 15 113.5 . . 1 . . . . . . . . 1878 1 84 . 1 1 102 102 ALA N N 15 123.6 . . 1 . . . . . . . . 1878 1 85 . 1 1 103 103 LEU N N 15 116.9 . . 1 . . . . . . . . 1878 1 86 . 1 1 104 104 VAL N N 15 117.3 . . 1 . . . . . . . . 1878 1 87 . 1 1 105 105 ARG N N 15 123.9 . . 1 . . . . . . . . 1878 1 88 . 1 1 106 106 GLN N N 15 113.1 . . 1 . . . . . . . . 1878 1 89 . 1 1 107 107 GLY N N 15 107.8 . . 1 . . . . . . . . 1878 1 90 . 1 1 108 108 LEU N N 15 116.1 . . 1 . . . . . . . . 1878 1 91 . 1 1 109 109 ALA N N 15 114.4 . . 1 . . . . . . . . 1878 1 92 . 1 1 110 110 LYS N N 15 118.9 . . 1 . . . . . . . . 1878 1 93 . 1 1 111 111 VAL N N 15 123.4 . . 1 . . . . . . . . 1878 1 94 . 1 1 112 112 ALA N N 15 132.5 . . 1 . . . . . . . . 1878 1 95 . 1 1 113 113 TYR N N 15 116.5 . . 1 . . . . . . . . 1878 1 96 . 1 1 114 114 VAL N N 15 123.8 . . 1 . . . . . . . . 1878 1 97 . 1 1 115 115 TYR N N 15 128.3 . . 1 . . . . . . . . 1878 1 98 . 1 1 116 116 LYS N N 15 126.2 . . 1 . . . . . . . . 1878 1 99 . 1 1 118 118 ASN N N 15 128.5 . . 1 . . . . . . . . 1878 1 100 . 1 1 119 119 ASN N N 15 118.6 . . 1 . . . . . . . . 1878 1 101 . 1 1 120 120 THR N N 15 124.6 . . 1 . . . . . . . . 1878 1 102 . 1 1 121 121 HIS NE2 N 15 171.5 . . 1 . . . . . . . . 1878 1 103 . 1 1 121 121 HIS N N 15 112.9 . . 1 . . . . . . . . 1878 1 104 . 1 1 122 122 GLU N N 15 121.2 . . 1 . . . . . . . . 1878 1 105 . 1 1 123 123 GLN N N 15 118.4 . . 1 . . . . . . . . 1878 1 106 . 1 1 124 124 LEU N N 15 122.1 . . 1 . . . . . . . . 1878 1 107 . 1 1 125 125 LEU N N 15 119.9 . . 1 . . . . . . . . 1878 1 108 . 1 1 126 126 ARG N N 15 119.8 . . 1 . . . . . . . . 1878 1 109 . 1 1 127 127 LYS N N 15 123.2 . . 1 . . . . . . . . 1878 1 110 . 1 1 128 128 SER N N 15 118.8 . . 1 . . . . . . . . 1878 1 111 . 1 1 129 129 GLU N N 15 125.7 . . 1 . . . . . . . . 1878 1 112 . 1 1 130 130 ALA N N 15 120.6 . . 1 . . . . . . . . 1878 1 113 . 1 1 131 131 GLN N N 15 119.1 . . 1 . . . . . . . . 1878 1 114 . 1 1 132 132 ALA N N 15 123.9 . . 1 . . . . . . . . 1878 1 115 . 1 1 133 133 LYS N N 15 118.2 . . 1 . . . . . . . . 1878 1 116 . 1 1 134 134 LYS N N 15 123.1 . . 1 . . . . . . . . 1878 1 117 . 1 1 135 135 GLU N N 15 117.3 . . 1 . . . . . . . . 1878 1 118 . 1 1 136 136 LYS N N 15 117.6 . . 1 . . . . . . . . 1878 1 119 . 1 1 137 137 LEU N N 15 118.2 . . 1 . . . . . . . . 1878 1 120 . 1 1 138 138 ASN N N 15 120 . . 1 . . . . . . . . 1878 1 121 . 1 1 139 139 ILE N N 15 125 . . 1 . . . . . . . . 1878 1 122 . 1 1 141 141 SER N N 15 116.8 . . 1 . . . . . . . . 1878 1 123 . 1 1 142 142 GLU N N 15 122 . . 1 . . . . . . . . 1878 1 124 . 1 1 143 143 ASP N N 15 121.4 . . 1 . . . . . . . . 1878 1 stop_ save_