################################### # 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_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4755 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_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_1 . 4755 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 1 1 ASP HA H 1 4.62 . . 1 . . . . . . . . 4755 1 2 . 1 1 1 1 ASP HB2 H 1 3.13 . . 1 . . . . . . . . 4755 1 3 . 1 1 1 1 ASP HB3 H 1 2.86 . . 1 . . . . . . . . 4755 1 4 . 1 1 2 2 ASP H H 1 9.13 . . 1 . . . . . . . . 4755 1 5 . 1 1 2 2 ASP HA H 1 4.90 . . 1 . . . . . . . . 4755 1 6 . 1 1 2 2 ASP HB2 H 1 2.97 . . 2 . . . . . . . . 4755 1 7 . 1 1 3 3 CYS H H 1 8.04 . . 1 . . . . . . . . 4755 1 8 . 1 1 3 3 CYS HA H 1 5.08 . . 1 . . . . . . . . 4755 1 9 . 1 1 3 3 CYS HB2 H 1 3.12 . . 1 . . . . . . . . 4755 1 10 . 1 1 3 3 CYS HB3 H 1 2.88 . . 1 . . . . . . . . 4755 1 11 . 1 1 4 4 GLY H H 1 8.62 . . 1 . . . . . . . . 4755 1 12 . 1 1 4 4 GLY HA2 H 1 4.11 . . 1 . . . . . . . . 4755 1 13 . 1 1 4 4 GLY HA3 H 1 3.95 . . 1 . . . . . . . . 4755 1 14 . 1 1 5 5 LYS H H 1 7.81 . . 1 . . . . . . . . 4755 1 15 . 1 1 5 5 LYS HA H 1 3.68 . . 1 . . . . . . . . 4755 1 16 . 1 1 5 5 LYS HB2 H 1 1.76 . . 1 . . . . . . . . 4755 1 17 . 1 1 5 5 LYS HB3 H 1 1.70 . . 1 . . . . . . . . 4755 1 18 . 1 1 5 5 LYS HG2 H 1 1.58 . . 2 . . . . . . . . 4755 1 19 . 1 1 5 5 LYS HD2 H 1 1.01 . . 2 . . . . . . . . 4755 1 20 . 1 1 5 5 LYS HE2 H 1 3.03 . . 2 . . . . . . . . 4755 1 21 . 1 1 5 5 LYS HZ1 H 1 7.53 . . 1 . . . . . . . . 4755 1 22 . 1 1 5 5 LYS HZ2 H 1 7.53 . . 1 . . . . . . . . 4755 1 23 . 1 1 5 5 LYS HZ3 H 1 7.53 . . 1 . . . . . . . . 4755 1 24 . 1 1 6 6 LEU H H 1 7.18 . . 1 . . . . . . . . 4755 1 25 . 1 1 6 6 LEU HA H 1 3.73 . . 1 . . . . . . . . 4755 1 26 . 1 1 6 6 LEU HB2 H 1 1.36 . . 2 . . . . . . . . 4755 1 27 . 1 1 6 6 LEU HG H 1 1.26 . . 1 . . . . . . . . 4755 1 28 . 1 1 6 6 LEU HD11 H 1 0.82 . . 2 . . . . . . . . 4755 1 29 . 1 1 6 6 LEU HD12 H 1 0.82 . . 2 . . . . . . . . 4755 1 30 . 1 1 6 6 LEU HD13 H 1 0.82 . . 2 . . . . . . . . 4755 1 31 . 1 1 6 6 LEU HD21 H 1 0.64 . . 2 . . . . . . . . 4755 1 32 . 1 1 6 6 LEU HD22 H 1 0.64 . . 2 . . . . . . . . 4755 1 33 . 1 1 6 6 LEU HD23 H 1 0.64 . . 2 . . . . . . . . 4755 1 34 . 1 1 7 7 PHE H H 1 8.55 . . 1 . . . . . . . . 4755 1 35 . 1 1 7 7 PHE HA H 1 4.01 . . 1 . . . . . . . . 4755 1 36 . 1 1 7 7 PHE HB2 H 1 3.37 . . 1 . . . . . . . . 4755 1 37 . 1 1 7 7 PHE HB3 H 1 3.12 . . 1 . . . . . . . . 4755 1 38 . 1 1 7 7 PHE HD1 H 1 6.60 . . 3 . . . . . . . . 4755 1 39 . 1 1 7 7 PHE HE1 H 1 7.21 . . 3 . . . . . . . . 4755 1 40 . 1 1 8 8 SER H H 1 8.44 . . 1 . . . . . . . . 4755 1 41 . 1 1 8 8 SER HA H 1 4.46 . . 1 . . . . . . . . 4755 1 42 . 1 1 8 8 SER HB2 H 1 3.90 . . 1 . . . . . . . . 4755 1 43 . 1 1 8 8 SER HB3 H 1 3.81 . . 1 . . . . . . . . 4755 1 44 . 1 1 9 9 GLY H H 1 8.86 . . 1 . . . . . . . . 4755 1 45 . 1 1 9 9 GLY HA2 H 1 4.27 . . 1 . . . . . . . . 4755 1 46 . 1 1 9 9 GLY HA3 H 1 3.82 . . 1 . . . . . . . . 4755 1 47 . 1 1 10 10 CYS H H 1 8.07 . . 1 . . . . . . . . 4755 1 48 . 1 1 10 10 CYS HA H 1 4.89 . . 1 . . . . . . . . 4755 1 49 . 1 1 10 10 CYS HB2 H 1 3.19 . . 2 . . . . . . . . 4755 1 50 . 1 1 11 11 ASP H H 1 8.90 . . 1 . . . . . . . . 4755 1 51 . 1 1 11 11 ASP HA H 1 4.83 . . 1 . . . . . . . . 4755 1 52 . 1 1 11 11 ASP HB2 H 1 2.91 . . 1 . . . . . . . . 4755 1 53 . 1 1 11 11 ASP HB3 H 1 2.82 . . 1 . . . . . . . . 4755 1 54 . 1 1 12 12 THR H H 1 8.02 . . 1 . . . . . . . . 4755 1 55 . 1 1 12 12 THR HA H 1 4.64 . . 1 . . . . . . . . 4755 1 56 . 1 1 12 12 THR HB H 1 4.45 . . 1 . . . . . . . . 4755 1 57 . 1 1 12 12 THR HG21 H 1 1.17 . . 1 . . . . . . . . 4755 1 58 . 1 1 12 12 THR HG22 H 1 1.17 . . 1 . . . . . . . . 4755 1 59 . 1 1 12 12 THR HG23 H 1 1.17 . . 1 . . . . . . . . 4755 1 60 . 1 1 13 13 ASN H H 1 9.08 . . 1 . . . . . . . . 4755 1 61 . 1 1 13 13 ASN HA H 1 4.17 . . 1 . . . . . . . . 4755 1 62 . 1 1 13 13 ASN HB2 H 1 3.07 . . 1 . . . . . . . . 4755 1 63 . 1 1 13 13 ASN HB3 H 1 2.90 . . 1 . . . . . . . . 4755 1 64 . 1 1 13 13 ASN HD21 H 1 7.74 . . 1 . . . . . . . . 4755 1 65 . 1 1 13 13 ASN HD22 H 1 7.11 . . 1 . . . . . . . . 4755 1 66 . 1 1 14 14 ALA H H 1 7.97 . . 1 . . . . . . . . 4755 1 67 . 1 1 14 14 ALA HA H 1 4.25 . . 1 . . . . . . . . 4755 1 68 . 1 1 14 14 ALA HB1 H 1 1.38 . . 1 . . . . . . . . 4755 1 69 . 1 1 14 14 ALA HB2 H 1 1.38 . . 1 . . . . . . . . 4755 1 70 . 1 1 14 14 ALA HB3 H 1 1.38 . . 1 . . . . . . . . 4755 1 71 . 1 1 15 15 ASP H H 1 7.66 . . 1 . . . . . . . . 4755 1 72 . 1 1 15 15 ASP HA H 1 4.65 . . 1 . . . . . . . . 4755 1 73 . 1 1 15 15 ASP HB2 H 1 3.12 . . 1 . . . . . . . . 4755 1 74 . 1 1 15 15 ASP HB3 H 1 2.96 . . 1 . . . . . . . . 4755 1 75 . 1 1 16 16 CYS H H 1 8.04 . . 1 . . . . . . . . 4755 1 76 . 1 1 16 16 CYS HA H 1 5.08 . . 1 . . . . . . . . 4755 1 77 . 1 1 16 16 CYS HB2 H 1 3.21 . . 1 . . . . . . . . 4755 1 78 . 1 1 16 16 CYS HB3 H 1 2.69 . . 1 . . . . . . . . 4755 1 79 . 1 1 17 17 CYS H H 1 9.51 . . 1 . . . . . . . . 4755 1 80 . 1 1 17 17 CYS HA H 1 4.57 . . 1 . . . . . . . . 4755 1 81 . 1 1 17 17 CYS HB2 H 1 3.41 . . 1 . . . . . . . . 4755 1 82 . 1 1 17 17 CYS HB3 H 1 2.38 . . 1 . . . . . . . . 4755 1 83 . 1 1 18 18 GLU H H 1 8.35 . . 1 . . . . . . . . 4755 1 84 . 1 1 18 18 GLU HA H 1 4.15 . . 1 . . . . . . . . 4755 1 85 . 1 1 18 18 GLU HB2 H 1 2.10 . . 1 . . . . . . . . 4755 1 86 . 1 1 18 18 GLU HB3 H 1 1.20 . . 1 . . . . . . . . 4755 1 87 . 1 1 18 18 GLU HG2 H 1 2.51 . . 2 . . . . . . . . 4755 1 88 . 1 1 19 19 GLY H H 1 8.82 . . 1 . . . . . . . . 4755 1 89 . 1 1 19 19 GLY HA2 H 1 4.14 . . 1 . . . . . . . . 4755 1 90 . 1 1 19 19 GLY HA3 H 1 3.42 . . 1 . . . . . . . . 4755 1 91 . 1 1 20 20 TYR H H 1 8.10 . . 1 . . . . . . . . 4755 1 92 . 1 1 20 20 TYR HA H 1 5.18 . . 1 . . . . . . . . 4755 1 93 . 1 1 20 20 TYR HB2 H 1 3.30 . . 1 . . . . . . . . 4755 1 94 . 1 1 20 20 TYR HB3 H 1 2.71 . . 1 . . . . . . . . 4755 1 95 . 1 1 20 20 TYR HD1 H 1 7.06 . . 3 . . . . . . . . 4755 1 96 . 1 1 20 20 TYR HE1 H 1 6.70 . . 3 . . . . . . . . 4755 1 97 . 1 1 21 21 VAL H H 1 9.28 . . 1 . . . . . . . . 4755 1 98 . 1 1 21 21 VAL HA H 1 4.39 . . 1 . . . . . . . . 4755 1 99 . 1 1 21 21 VAL HB H 1 1.93 . . 1 . . . . . . . . 4755 1 100 . 1 1 21 21 VAL HG11 H 1 0.77 . . 2 . . . . . . . . 4755 1 101 . 1 1 21 21 VAL HG12 H 1 0.77 . . 2 . . . . . . . . 4755 1 102 . 1 1 21 21 VAL HG13 H 1 0.77 . . 2 . . . . . . . . 4755 1 103 . 1 1 21 21 VAL HG21 H 1 0.67 . . 2 . . . . . . . . 4755 1 104 . 1 1 21 21 VAL HG22 H 1 0.67 . . 2 . . . . . . . . 4755 1 105 . 1 1 21 21 VAL HG23 H 1 0.67 . . 2 . . . . . . . . 4755 1 106 . 1 1 22 22 CYS H H 1 8.81 . . 1 . . . . . . . . 4755 1 107 . 1 1 22 22 CYS HA H 1 4.72 . . 1 . . . . . . . . 4755 1 108 . 1 1 22 22 CYS HB2 H 1 2.75 . . 2 . . . . . . . . 4755 1 109 . 1 1 23 23 ARG H H 1 8.10 . . 1 . . . . . . . . 4755 1 110 . 1 1 23 23 ARG HA H 1 4.41 . . 1 . . . . . . . . 4755 1 111 . 1 1 23 23 ARG HB2 H 1 1.87 . . 2 . . . . . . . . 4755 1 112 . 1 1 23 23 ARG HG2 H 1 1.59 . . 1 . . . . . . . . 4755 1 113 . 1 1 23 23 ARG HG3 H 1 1.48 . . 1 . . . . . . . . 4755 1 114 . 1 1 23 23 ARG HD2 H 1 3.20 . . 1 . . . . . . . . 4755 1 115 . 1 1 23 23 ARG HD3 H 1 2.99 . . 1 . . . . . . . . 4755 1 116 . 1 1 23 23 ARG HH11 H 1 7.18 . . 2 . . . . . . . . 4755 1 117 . 1 1 24 24 LEU H H 1 8.15 . . 1 . . . . . . . . 4755 1 118 . 1 1 24 24 LEU HA H 1 3.81 . . 1 . . . . . . . . 4755 1 119 . 1 1 24 24 LEU HB2 H 1 1.97 . . 2 . . . . . . . . 4755 1 120 . 1 1 24 24 LEU HG H 1 1.30 . . 1 . . . . . . . . 4755 1 121 . 1 1 24 24 LEU HD11 H 1 0.82 . . 2 . . . . . . . . 4755 1 122 . 1 1 24 24 LEU HD12 H 1 0.82 . . 2 . . . . . . . . 4755 1 123 . 1 1 24 24 LEU HD13 H 1 0.82 . . 2 . . . . . . . . 4755 1 124 . 1 1 25 25 TRP H H 1 8.02 . . 1 . . . . . . . . 4755 1 125 . 1 1 25 25 TRP HA H 1 5.32 . . 1 . . . . . . . . 4755 1 126 . 1 1 25 25 TRP HB2 H 1 3.26 . . 1 . . . . . . . . 4755 1 127 . 1 1 25 25 TRP HB3 H 1 2.76 . . 1 . . . . . . . . 4755 1 128 . 1 1 25 25 TRP HD1 H 1 7.06 . . 3 . . . . . . . . 4755 1 129 . 1 1 25 25 TRP HE1 H 1 10.35 . . 1 . . . . . . . . 4755 1 130 . 1 1 25 25 TRP HE3 H 1 7.66 . . 1 . . . . . . . . 4755 1 131 . 1 1 25 25 TRP HZ2 H 1 7.47 . . 1 . . . . . . . . 4755 1 132 . 1 1 25 25 TRP HH2 H 1 7.20 . . 1 . . . . . . . . 4755 1 133 . 1 1 26 26 CYS H H 1 9.01 . . 1 . . . . . . . . 4755 1 134 . 1 1 26 26 CYS HA H 1 5.00 . . 1 . . . . . . . . 4755 1 135 . 1 1 26 26 CYS HB2 H 1 3.21 . . 1 . . . . . . . . 4755 1 136 . 1 1 26 26 CYS HB3 H 1 2.76 . . 1 . . . . . . . . 4755 1 137 . 1 1 27 27 LYS H H 1 9.61 . . 1 . . . . . . . . 4755 1 138 . 1 1 27 27 LYS HA H 1 4.75 . . 1 . . . . . . . . 4755 1 139 . 1 1 27 27 LYS HB2 H 1 1.85 . . 2 . . . . . . . . 4755 1 140 . 1 1 27 27 LYS HG3 H 1 1.70 . . 2 . . . . . . . . 4755 1 141 . 1 1 27 27 LYS HD2 H 1 1.42 . . 2 . . . . . . . . 4755 1 142 . 1 1 27 27 LYS HE2 H 1 2.77 . . 2 . . . . . . . . 4755 1 143 . 1 1 28 28 LEU H H 1 8.22 . . 1 . . . . . . . . 4755 1 144 . 1 1 28 28 LEU HA H 1 3.92 . . 1 . . . . . . . . 4755 1 145 . 1 1 28 28 LEU HB2 H 1 1.37 . . 2 . . . . . . . . 4755 1 146 . 1 1 28 28 LEU HG H 1 1.24 . . 1 . . . . . . . . 4755 1 147 . 1 1 28 28 LEU HD11 H 1 0.66 . . 2 . . . . . . . . 4755 1 148 . 1 1 28 28 LEU HD12 H 1 0.66 . . 2 . . . . . . . . 4755 1 149 . 1 1 28 28 LEU HD13 H 1 0.66 . . 2 . . . . . . . . 4755 1 150 . 1 1 28 28 LEU HD21 H 1 0.52 . . 2 . . . . . . . . 4755 1 151 . 1 1 28 28 LEU HD22 H 1 0.52 . . 2 . . . . . . . . 4755 1 152 . 1 1 28 28 LEU HD23 H 1 0.52 . . 2 . . . . . . . . 4755 1 153 . 1 1 29 29 ASP H H 1 8.26 . . 1 . . . . . . . . 4755 1 154 . 1 1 29 29 ASP HA H 1 4.52 . . 1 . . . . . . . . 4755 1 155 . 1 1 29 29 ASP HB2 H 1 2.64 . . 1 . . . . . . . . 4755 1 156 . 1 1 29 29 ASP HB3 H 1 2.52 . . 1 . . . . . . . . 4755 1 157 . 1 1 30 30 TRP H H 1 7.58 . . 1 . . . . . . . . 4755 1 158 . 1 1 30 30 TRP HA H 1 4.59 . . 1 . . . . . . . . 4755 1 159 . 1 1 30 30 TRP HB2 H 1 3.25 . . 2 . . . . . . . . 4755 1 160 . 1 1 30 30 TRP HD1 H 1 7.17 . . 3 . . . . . . . . 4755 1 161 . 1 1 30 30 TRP HE1 H 1 10.06 . . 1 . . . . . . . . 4755 1 162 . 1 1 30 30 TRP HE3 H 1 7.57 . . 1 . . . . . . . . 4755 1 163 . 1 1 30 30 TRP HZ2 H 1 6.88 . . 1 . . . . . . . . 4755 1 164 . 1 1 30 30 TRP HH2 H 1 7.29 . . 1 . . . . . . . . 4755 1 stop_ save_