################################### # 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 2113 _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 . 2113 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 16 16 HIS H H 1 8.29 0.03 . 1 . . . . . . . . 2113 1 2 . 1 1 22 22 PHE H H 1 7.84 0.03 . 1 . . . . . . . . 2113 1 3 . 1 1 22 22 PHE HB2 H 1 3.49 0.03 . 2 . . . . . . . . 2113 1 4 . 1 1 22 22 PHE HB3 H 1 3.16 0.03 . 2 . . . . . . . . 2113 1 5 . 1 1 22 22 PHE HD1 H 1 7 0.03 . 1 . . . . . . . . 2113 1 6 . 1 1 22 22 PHE HD2 H 1 7 0.03 . 1 . . . . . . . . 2113 1 7 . 1 1 22 22 PHE HE1 H 1 7.14 0.03 . 1 . . . . . . . . 2113 1 8 . 1 1 22 22 PHE HE2 H 1 7.14 0.03 . 1 . . . . . . . . 2113 1 9 . 1 1 22 22 PHE HZ H 1 7.14 0.03 . 1 . . . . . . . . 2113 1 10 . 1 1 25 25 LEU HA H 1 4.05 0.03 . 1 . . . . . . . . 2113 1 11 . 1 1 25 25 LEU HB2 H 1 1.87 0.03 . 1 . . . . . . . . 2113 1 12 . 1 1 25 25 LEU HB3 H 1 1.87 0.03 . 1 . . . . . . . . 2113 1 13 . 1 1 25 25 LEU HG H 1 1.67 0.03 . 1 . . . . . . . . 2113 1 14 . 1 1 25 25 LEU HD11 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 15 . 1 1 25 25 LEU HD12 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 16 . 1 1 25 25 LEU HD13 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 17 . 1 1 25 25 LEU HD21 H 1 .73 0.03 . 2 . . . . . . . . 2113 1 18 . 1 1 25 25 LEU HD22 H 1 .73 0.03 . 2 . . . . . . . . 2113 1 19 . 1 1 25 25 LEU HD23 H 1 .73 0.03 . 2 . . . . . . . . 2113 1 20 . 1 1 26 26 LEU HB2 H 1 1.72 0.03 . 1 . . . . . . . . 2113 1 21 . 1 1 26 26 LEU HB3 H 1 1.72 0.03 . 1 . . . . . . . . 2113 1 22 . 1 1 26 26 LEU HG H 1 1.2 0.03 . 1 . . . . . . . . 2113 1 23 . 1 1 32 32 ASN HB2 H 1 1.9 0.03 . 1 . . . . . . . . 2113 1 24 . 1 1 32 32 ASN HB3 H 1 1.9 0.03 . 1 . . . . . . . . 2113 1 25 . 1 1 32 32 ASN HD21 H 1 7.17 0.03 . 1 . . . . . . . . 2113 1 26 . 1 1 32 32 ASN HD22 H 1 7.17 0.03 . 1 . . . . . . . . 2113 1 27 . 1 1 34 34 LEU HB2 H 1 1.37 0.03 . 1 . . . . . . . . 2113 1 28 . 1 1 34 34 LEU HB3 H 1 1.37 0.03 . 1 . . . . . . . . 2113 1 29 . 1 1 34 34 LEU HG H 1 1.18 0.03 . 1 . . . . . . . . 2113 1 30 . 1 1 38 38 LEU HD11 H 1 1.19 0.03 . 2 . . . . . . . . 2113 1 31 . 1 1 38 38 LEU HD12 H 1 1.19 0.03 . 2 . . . . . . . . 2113 1 32 . 1 1 38 38 LEU HD13 H 1 1.19 0.03 . 2 . . . . . . . . 2113 1 33 . 1 1 38 38 LEU HD21 H 1 .95 0.03 . 2 . . . . . . . . 2113 1 34 . 1 1 38 38 LEU HD22 H 1 .95 0.03 . 2 . . . . . . . . 2113 1 35 . 1 1 38 38 LEU HD23 H 1 .95 0.03 . 2 . . . . . . . . 2113 1 36 . 1 1 39 39 LEU HD11 H 1 1.28 0.03 . 2 . . . . . . . . 2113 1 37 . 1 1 39 39 LEU HD12 H 1 1.28 0.03 . 2 . . . . . . . . 2113 1 38 . 1 1 39 39 LEU HD13 H 1 1.28 0.03 . 2 . . . . . . . . 2113 1 39 . 1 1 39 39 LEU HD21 H 1 1.16 0.03 . 2 . . . . . . . . 2113 1 40 . 1 1 39 39 LEU HD22 H 1 1.16 0.03 . 2 . . . . . . . . 2113 1 41 . 1 1 39 39 LEU HD23 H 1 1.16 0.03 . 2 . . . . . . . . 2113 1 42 . 1 1 41 41 LEU H H 1 7.51 0.03 . 1 . . . . . . . . 2113 1 43 . 1 1 41 41 LEU HA H 1 4.33 0.03 . 1 . . . . . . . . 2113 1 44 . 1 1 41 41 LEU HB2 H 1 2.26 0.03 . 1 . . . . . . . . 2113 1 45 . 1 1 41 41 LEU HB3 H 1 2.26 0.03 . 1 . . . . . . . . 2113 1 46 . 1 1 41 41 LEU HG H 1 1.6 0.03 . 1 . . . . . . . . 2113 1 47 . 1 1 41 41 LEU HD11 H 1 .93 0.03 . 2 . . . . . . . . 2113 1 48 . 1 1 41 41 LEU HD12 H 1 .93 0.03 . 2 . . . . . . . . 2113 1 49 . 1 1 41 41 LEU HD13 H 1 .93 0.03 . 2 . . . . . . . . 2113 1 50 . 1 1 41 41 LEU HD21 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 51 . 1 1 41 41 LEU HD22 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 52 . 1 1 41 41 LEU HD23 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 53 . 1 1 42 42 MET H H 1 8.09 0.03 . 1 . . . . . . . . 2113 1 54 . 1 1 42 42 MET HA H 1 4.27 0.03 . 1 . . . . . . . . 2113 1 55 . 1 1 43 43 LEU H H 1 7.82 0.03 . 1 . . . . . . . . 2113 1 56 . 1 1 43 43 LEU HB2 H 1 1.78 0.03 . 1 . . . . . . . . 2113 1 57 . 1 1 43 43 LEU HB3 H 1 1.78 0.03 . 1 . . . . . . . . 2113 1 58 . 1 1 43 43 LEU HG H 1 1.45 0.03 . 1 . . . . . . . . 2113 1 59 . 1 1 43 43 LEU HD11 H 1 1.06 0.03 . 2 . . . . . . . . 2113 1 60 . 1 1 43 43 LEU HD12 H 1 1.06 0.03 . 2 . . . . . . . . 2113 1 61 . 1 1 43 43 LEU HD13 H 1 1.06 0.03 . 2 . . . . . . . . 2113 1 62 . 1 1 43 43 LEU HD21 H 1 .96 0.03 . 2 . . . . . . . . 2113 1 63 . 1 1 43 43 LEU HD22 H 1 .96 0.03 . 2 . . . . . . . . 2113 1 64 . 1 1 43 43 LEU HD23 H 1 .96 0.03 . 2 . . . . . . . . 2113 1 65 . 1 1 44 44 THR H H 1 9.1 0.03 . 1 . . . . . . . . 2113 1 66 . 1 1 44 44 THR HB H 1 4.65 0.03 . 1 . . . . . . . . 2113 1 67 . 1 1 44 44 THR HG21 H 1 1.23 0.03 . 1 . . . . . . . . 2113 1 68 . 1 1 44 44 THR HG22 H 1 1.23 0.03 . 1 . . . . . . . . 2113 1 69 . 1 1 44 44 THR HG23 H 1 1.23 0.03 . 1 . . . . . . . . 2113 1 70 . 1 1 46 46 ASP H H 1 8.04 0.03 . 1 . . . . . . . . 2113 1 71 . 1 1 47 47 GLU H H 1 7.81 0.03 . 1 . . . . . . . . 2113 1 72 . 1 1 47 47 GLU HA H 1 3.93 0.03 . 1 . . . . . . . . 2113 1 73 . 1 1 47 47 GLU HB2 H 1 1.73 0.03 . 1 . . . . . . . . 2113 1 74 . 1 1 47 47 GLU HB3 H 1 1.73 0.03 . 1 . . . . . . . . 2113 1 75 . 1 1 47 47 GLU HG2 H 1 2.37 0.03 . 2 . . . . . . . . 2113 1 76 . 1 1 47 47 GLU HG3 H 1 2.3 0.03 . 2 . . . . . . . . 2113 1 77 . 1 1 49 49 GLU H H 1 7.77 0.03 . 1 . . . . . . . . 2113 1 78 . 1 1 50 50 ALA H H 1 7.93 0.03 . 1 . . . . . . . . 2113 1 79 . 1 1 50 50 ALA HA H 1 4.15 0.03 . 1 . . . . . . . . 2113 1 80 . 1 1 50 50 ALA HB1 H 1 1.52 0.03 . 1 . . . . . . . . 2113 1 81 . 1 1 50 50 ALA HB2 H 1 1.52 0.03 . 1 . . . . . . . . 2113 1 82 . 1 1 50 50 ALA HB3 H 1 1.52 0.03 . 1 . . . . . . . . 2113 1 83 . 1 1 51 51 LEU HB2 H 1 1.99 0.03 . 1 . . . . . . . . 2113 1 84 . 1 1 51 51 LEU HB3 H 1 1.99 0.03 . 1 . . . . . . . . 2113 1 85 . 1 1 51 51 LEU HG H 1 1.08 0.03 . 1 . . . . . . . . 2113 1 86 . 1 1 51 51 LEU HD11 H 1 .78 0.03 . 2 . . . . . . . . 2113 1 87 . 1 1 51 51 LEU HD12 H 1 .78 0.03 . 2 . . . . . . . . 2113 1 88 . 1 1 51 51 LEU HD13 H 1 .78 0.03 . 2 . . . . . . . . 2113 1 89 . 1 1 51 51 LEU HD21 H 1 .62 0.03 . 2 . . . . . . . . 2113 1 90 . 1 1 51 51 LEU HD22 H 1 .62 0.03 . 2 . . . . . . . . 2113 1 91 . 1 1 51 51 LEU HD23 H 1 .62 0.03 . 2 . . . . . . . . 2113 1 92 . 1 1 52 52 GLY H H 1 8.2 0.03 . 1 . . . . . . . . 2113 1 93 . 1 1 52 52 GLY HA2 H 1 3.85 0.03 . 2 . . . . . . . . 2113 1 94 . 1 1 52 52 GLY HA3 H 1 4.18 0.03 . 2 . . . . . . . . 2113 1 95 . 1 1 53 53 THR H H 1 8.26 0.03 . 1 . . . . . . . . 2113 1 96 . 1 1 53 53 THR HB H 1 4.42 0.03 . 1 . . . . . . . . 2113 1 97 . 1 1 55 55 VAL H H 1 7.85 0.03 . 1 . . . . . . . . 2113 1 98 . 1 1 56 56 ARG H H 1 7.22 0.03 . 1 . . . . . . . . 2113 1 99 . 1 1 57 57 ILE H H 1 8.16 0.03 . 1 . . . . . . . . 2113 1 100 . 1 1 57 57 ILE HB H 1 2.04 0.03 . 1 . . . . . . . . 2113 1 101 . 1 1 57 57 ILE HG12 H 1 1.82 0.03 . 2 . . . . . . . . 2113 1 102 . 1 1 57 57 ILE HG13 H 1 1.28 0.03 . 2 . . . . . . . . 2113 1 103 . 1 1 57 57 ILE HG21 H 1 .9 0.03 . 1 . . . . . . . . 2113 1 104 . 1 1 57 57 ILE HG22 H 1 .9 0.03 . 1 . . . . . . . . 2113 1 105 . 1 1 57 57 ILE HG23 H 1 .9 0.03 . 1 . . . . . . . . 2113 1 106 . 1 1 57 57 ILE HD11 H 1 .77 0.03 . 1 . . . . . . . . 2113 1 107 . 1 1 57 57 ILE HD12 H 1 .77 0.03 . 1 . . . . . . . . 2113 1 108 . 1 1 57 57 ILE HD13 H 1 .77 0.03 . 1 . . . . . . . . 2113 1 109 . 1 1 58 58 VAL H H 1 8.05 0.03 . 1 . . . . . . . . 2113 1 110 . 1 1 58 58 VAL HA H 1 3.51 0.03 . 1 . . . . . . . . 2113 1 111 . 1 1 58 58 VAL HB H 1 2.25 0.03 . 1 . . . . . . . . 2113 1 112 . 1 1 58 58 VAL HG11 H 1 1.1 0.03 . 2 . . . . . . . . 2113 1 113 . 1 1 58 58 VAL HG12 H 1 1.1 0.03 . 2 . . . . . . . . 2113 1 114 . 1 1 58 58 VAL HG13 H 1 1.1 0.03 . 2 . . . . . . . . 2113 1 115 . 1 1 58 58 VAL HG21 H 1 .9 0.03 . 2 . . . . . . . . 2113 1 116 . 1 1 58 58 VAL HG22 H 1 .9 0.03 . 2 . . . . . . . . 2113 1 117 . 1 1 58 58 VAL HG23 H 1 .9 0.03 . 2 . . . . . . . . 2113 1 118 . 1 1 59 59 GLU H H 1 8.45 0.03 . 1 . . . . . . . . 2113 1 119 . 1 1 59 59 GLU HG2 H 1 2.3 0.03 . 1 . . . . . . . . 2113 1 120 . 1 1 59 59 GLU HG3 H 1 2.3 0.03 . 1 . . . . . . . . 2113 1 121 . 1 1 60 60 GLU HA H 1 3.67 0.03 . 1 . . . . . . . . 2113 1 122 . 1 1 60 60 GLU HB2 H 1 2.12 0.03 . 2 . . . . . . . . 2113 1 123 . 1 1 60 60 GLU HB3 H 1 2.04 0.03 . 2 . . . . . . . . 2113 1 124 . 1 1 60 60 GLU HG2 H 1 2.54 0.03 . 1 . . . . . . . . 2113 1 125 . 1 1 60 60 GLU HG3 H 1 2.54 0.03 . 1 . . . . . . . . 2113 1 126 . 1 1 61 61 LEU H H 1 8.82 0.03 . 1 . . . . . . . . 2113 1 127 . 1 1 62 62 LEU HB2 H 1 2 0.03 . 1 . . . . . . . . 2113 1 128 . 1 1 62 62 LEU HB3 H 1 2 0.03 . 1 . . . . . . . . 2113 1 129 . 1 1 62 62 LEU HD11 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 130 . 1 1 62 62 LEU HD12 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 131 . 1 1 62 62 LEU HD13 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 132 . 1 1 62 62 LEU HD21 H 1 .77 0.03 . 2 . . . . . . . . 2113 1 133 . 1 1 62 62 LEU HD22 H 1 .77 0.03 . 2 . . . . . . . . 2113 1 134 . 1 1 62 62 LEU HD23 H 1 .77 0.03 . 2 . . . . . . . . 2113 1 135 . 1 1 64 64 GLY H H 1 7.7 0.03 . 1 . . . . . . . . 2113 1 136 . 1 1 65 65 GLU HB2 H 1 2.14 0.03 . 1 . . . . . . . . 2113 1 137 . 1 1 65 65 GLU HB3 H 1 2.14 0.03 . 1 . . . . . . . . 2113 1 138 . 1 1 66 66 MET HA H 1 4.27 0.03 . 1 . . . . . . . . 2113 1 139 . 1 1 67 67 SER H H 1 8.7 0.03 . 1 . . . . . . . . 2113 1 140 . 1 1 68 68 ASN H H 1 7.78 0.03 . 1 . . . . . . . . 2113 1 141 . 1 1 69 69 ARG H H 1 8.21 0.03 . 1 . . . . . . . . 2113 1 142 . 1 1 70 70 GLU HA H 1 4.13 0.03 . 1 . . . . . . . . 2113 1 143 . 1 1 73 73 ASN H H 1 7.95 0.03 . 1 . . . . . . . . 2113 1 144 . 1 1 77 77 ALA H H 1 7.36 0.03 . 1 . . . . . . . . 2113 1 145 . 1 1 77 77 ALA HA H 1 4.47 0.03 . 1 . . . . . . . . 2113 1 146 . 1 1 78 78 GLY H H 1 7.36 0.03 . 1 . . . . . . . . 2113 1 147 . 1 1 78 78 GLY HA2 H 1 3.93 0.03 . 1 . . . . . . . . 2113 1 148 . 1 1 78 78 GLY HA3 H 1 3.93 0.03 . 1 . . . . . . . . 2113 1 149 . 1 1 79 79 ILE HA H 1 3.96 0.03 . 1 . . . . . . . . 2113 1 150 . 1 1 79 79 ILE HB H 1 1.93 0.03 . 1 . . . . . . . . 2113 1 151 . 1 1 79 79 ILE HG12 H 1 1.52 0.03 . 2 . . . . . . . . 2113 1 152 . 1 1 79 79 ILE HG13 H 1 1.39 0.03 . 2 . . . . . . . . 2113 1 153 . 1 1 79 79 ILE HG21 H 1 .96 0.03 . 1 . . . . . . . . 2113 1 154 . 1 1 79 79 ILE HG22 H 1 .96 0.03 . 1 . . . . . . . . 2113 1 155 . 1 1 79 79 ILE HG23 H 1 .96 0.03 . 1 . . . . . . . . 2113 1 156 . 1 1 79 79 ILE HD11 H 1 .88 0.03 . 1 . . . . . . . . 2113 1 157 . 1 1 79 79 ILE HD12 H 1 .88 0.03 . 1 . . . . . . . . 2113 1 158 . 1 1 79 79 ILE HD13 H 1 .88 0.03 . 1 . . . . . . . . 2113 1 159 . 1 1 80 80 ALA HA H 1 4.17 0.03 . 1 . . . . . . . . 2113 1 160 . 1 1 83 83 THR HA H 1 4.08 0.03 . 1 . . . . . . . . 2113 1 161 . 1 1 83 83 THR HB H 1 4.28 0.03 . 1 . . . . . . . . 2113 1 162 . 1 1 87 87 ASN H H 1 7.84 0.03 . 1 . . . . . . . . 2113 1 163 . 1 1 87 87 ASN HB2 H 1 2.92 0.03 . 1 . . . . . . . . 2113 1 164 . 1 1 87 87 ASN HB3 H 1 2.92 0.03 . 1 . . . . . . . . 2113 1 165 . 1 1 90 90 LYS H H 1 7.81 0.03 . 1 . . . . . . . . 2113 1 166 . 1 1 91 91 ALA H H 1 7.28 0.03 . 1 . . . . . . . . 2113 1 167 . 1 1 96 96 LEU HA H 1 4.48 0.03 . 1 . . . . . . . . 2113 1 168 . 1 1 96 96 LEU HD11 H 1 1.19 0.03 . 1 . . . . . . . . 2113 1 169 . 1 1 96 96 LEU HD12 H 1 1.19 0.03 . 1 . . . . . . . . 2113 1 170 . 1 1 96 96 LEU HD13 H 1 1.19 0.03 . 1 . . . . . . . . 2113 1 171 . 1 1 96 96 LEU HD21 H 1 1.19 0.03 . 1 . . . . . . . . 2113 1 172 . 1 1 96 96 LEU HD22 H 1 1.19 0.03 . 1 . . . . . . . . 2113 1 173 . 1 1 96 96 LEU HD23 H 1 1.19 0.03 . 1 . . . . . . . . 2113 1 174 . 1 1 101 101 GLU HG2 H 1 2.58 0.03 . 1 . . . . . . . . 2113 1 175 . 1 1 101 101 GLU HG3 H 1 2.58 0.03 . 1 . . . . . . . . 2113 1 176 . 1 1 103 103 VAL HB H 1 1.34 0.03 . 1 . . . . . . . . 2113 1 stop_ save_