################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4404 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 4404 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 CYS HA H 1 4.31 . . 1 . . . . . . . . 4404 1 2 . 1 1 1 1 CYS HB2 H 1 3.20 . . 2 . . . . . . . . 4404 1 3 . 1 1 1 1 CYS HB3 H 1 3.12 . . 2 . . . . . . . . 4404 1 4 . 1 1 2 2 ILE H H 1 9.02 . . 1 . . . . . . . . 4404 1 5 . 1 1 2 2 ILE HA H 1 4.46 . . 1 . . . . . . . . 4404 1 6 . 1 1 2 2 ILE HB H 1 1.76 . . 1 . . . . . . . . 4404 1 7 . 1 1 2 2 ILE HG12 H 1 1.12 . . 1 . . . . . . . . 4404 1 8 . 1 1 2 2 ILE HG13 H 1 1.12 . . 1 . . . . . . . . 4404 1 9 . 1 1 2 2 ILE HG21 H 1 0.87 . . 1 . . . . . . . . 4404 1 10 . 1 1 2 2 ILE HG22 H 1 0.87 . . 1 . . . . . . . . 4404 1 11 . 1 1 2 2 ILE HG23 H 1 0.87 . . 1 . . . . . . . . 4404 1 12 . 1 1 2 2 ILE HD11 H 1 1.49 . . 1 . . . . . . . . 4404 1 13 . 1 1 2 2 ILE HD12 H 1 1.49 . . 1 . . . . . . . . 4404 1 14 . 1 1 2 2 ILE HD13 H 1 1.49 . . 1 . . . . . . . . 4404 1 15 . 1 1 3 3 PRO HA H 1 4.39 . . 1 . . . . . . . . 4404 1 16 . 1 1 3 3 PRO HB2 H 1 2.31 . . 2 . . . . . . . . 4404 1 17 . 1 1 3 3 PRO HB3 H 1 1.89 . . 2 . . . . . . . . 4404 1 18 . 1 1 3 3 PRO HG2 H 1 1.99 . . 2 . . . . . . . . 4404 1 19 . 1 1 3 3 PRO HD2 H 1 4.11 . . 2 . . . . . . . . 4404 1 20 . 1 1 3 3 PRO HD3 H 1 3.64 . . 2 . . . . . . . . 4404 1 21 . 1 1 4 4 LYS H H 1 7.65 . . 1 . . . . . . . . 4404 1 22 . 1 1 4 4 LYS HA H 1 2.88 . . 1 . . . . . . . . 4404 1 23 . 1 1 4 4 LYS HB2 H 1 0.92 . . 2 . . . . . . . . 4404 1 24 . 1 1 4 4 LYS HB3 H 1 0.75 . . 2 . . . . . . . . 4404 1 25 . 1 1 4 4 LYS HG2 H 1 -0.26 . . 2 . . . . . . . . 4404 1 26 . 1 1 4 4 LYS HG3 H 1 -0.45 . . 2 . . . . . . . . 4404 1 27 . 1 1 5 5 TRP H H 1 9.36 . . 1 . . . . . . . . 4404 1 28 . 1 1 5 5 TRP HA H 1 4.40 . . 1 . . . . . . . . 4404 1 29 . 1 1 5 5 TRP HB2 H 1 3.79 . . 2 . . . . . . . . 4404 1 30 . 1 1 5 5 TRP HB3 H 1 3.35 . . 2 . . . . . . . . 4404 1 31 . 1 1 6 6 ASN H H 1 7.88 . . 1 . . . . . . . . 4404 1 32 . 1 1 6 6 ASN HA H 1 4.88 . . 1 . . . . . . . . 4404 1 33 . 1 1 6 6 ASN HB2 H 1 3.03 . . 2 . . . . . . . . 4404 1 34 . 1 1 6 6 ASN HB3 H 1 2.74 . . 2 . . . . . . . . 4404 1 35 . 1 1 6 6 ASN HD21 H 1 7.09 . . 2 . . . . . . . . 4404 1 36 . 1 1 6 6 ASN HD22 H 1 7.16 . . 2 . . . . . . . . 4404 1 37 . 1 1 7 7 ARG H H 1 8.38 . . 1 . . . . . . . . 4404 1 38 . 1 1 7 7 ARG HA H 1 5.06 . . 1 . . . . . . . . 4404 1 39 . 1 1 7 7 ARG HB2 H 1 1.82 . . 2 . . . . . . . . 4404 1 40 . 1 1 7 7 ARG HG2 H 1 1.84 . . 2 . . . . . . . . 4404 1 41 . 1 1 7 7 ARG HG3 H 1 1.72 . . 2 . . . . . . . . 4404 1 42 . 1 1 7 7 ARG HD2 H 1 3.22 . . 2 . . . . . . . . 4404 1 43 . 1 1 7 7 ARG HD3 H 1 3.08 . . 2 . . . . . . . . 4404 1 44 . 1 1 8 8 CYS H H 1 8.31 . . 1 . . . . . . . . 4404 1 45 . 1 1 8 8 CYS HA H 1 4.87 . . 1 . . . . . . . . 4404 1 46 . 1 1 8 8 CYS HB2 H 1 3.02 . . 2 . . . . . . . . 4404 1 47 . 1 1 8 8 CYS HB3 H 1 2.97 . . 2 . . . . . . . . 4404 1 48 . 1 1 9 9 GLY H H 1 9.60 . . 1 . . . . . . . . 4404 1 49 . 1 1 9 9 GLY HA2 H 1 3.73 . . 2 . . . . . . . . 4404 1 50 . 1 1 9 9 GLY HA3 H 1 3.60 . . 2 . . . . . . . . 4404 1 51 . 1 1 10 10 PRO HA H 1 4.22 . . 1 . . . . . . . . 4404 1 52 . 1 1 10 10 PRO HB2 H 1 2.24 . . 2 . . . . . . . . 4404 1 53 . 1 1 10 10 PRO HB3 H 1 1.94 . . 2 . . . . . . . . 4404 1 54 . 1 1 10 10 PRO HG2 H 1 2.10 . . 2 . . . . . . . . 4404 1 55 . 1 1 10 10 PRO HD2 H 1 3.87 . . 2 . . . . . . . . 4404 1 56 . 1 1 10 10 PRO HD3 H 1 3.76 . . 2 . . . . . . . . 4404 1 57 . 1 1 11 11 LYS H H 1 8.58 . . 1 . . . . . . . . 4404 1 58 . 1 1 11 11 LYS HA H 1 4.13 . . 1 . . . . . . . . 4404 1 59 . 1 1 11 11 LYS HB2 H 1 1.52 . . 2 . . . . . . . . 4404 1 60 . 1 1 11 11 LYS HB3 H 1 1.08 . . 2 . . . . . . . . 4404 1 61 . 1 1 11 11 LYS HG2 H 1 1.47 . . 2 . . . . . . . . 4404 1 62 . 1 1 11 11 LYS HG3 H 1 1.27 . . 2 . . . . . . . . 4404 1 63 . 1 1 11 11 LYS HD2 H 1 2.87 . . 2 . . . . . . . . 4404 1 64 . 1 1 12 12 MET H H 1 8.16 . . 1 . . . . . . . . 4404 1 65 . 1 1 12 12 MET HA H 1 4.63 . . 1 . . . . . . . . 4404 1 66 . 1 1 12 12 MET HB2 H 1 2.31 . . 2 . . . . . . . . 4404 1 67 . 1 1 12 12 MET HB3 H 1 2.19 . . 2 . . . . . . . . 4404 1 68 . 1 1 12 12 MET HG2 H 1 2.72 . . 2 . . . . . . . . 4404 1 69 . 1 1 12 12 MET HG3 H 1 2.58 . . 2 . . . . . . . . 4404 1 70 . 1 1 13 13 ASP H H 1 7.50 . . 1 . . . . . . . . 4404 1 71 . 1 1 13 13 ASP HA H 1 4.78 . . 1 . . . . . . . . 4404 1 72 . 1 1 13 13 ASP HB2 H 1 3.04 . . 2 . . . . . . . . 4404 1 73 . 1 1 13 13 ASP HB3 H 1 2.51 . . 2 . . . . . . . . 4404 1 74 . 1 1 14 14 GLY H H 1 8.22 . . 1 . . . . . . . . 4404 1 75 . 1 1 14 14 GLY HA2 H 1 4.06 . . 2 . . . . . . . . 4404 1 76 . 1 1 14 14 GLY HA3 H 1 3.91 . . 2 . . . . . . . . 4404 1 77 . 1 1 15 15 VAL H H 1 8.03 . . 1 . . . . . . . . 4404 1 78 . 1 1 15 15 VAL HA H 1 4.33 . . 1 . . . . . . . . 4404 1 79 . 1 1 15 15 VAL HB H 1 2.04 . . 1 . . . . . . . . 4404 1 80 . 1 1 15 15 VAL HG11 H 1 1.00 . . 2 . . . . . . . . 4404 1 81 . 1 1 15 15 VAL HG12 H 1 1.00 . . 2 . . . . . . . . 4404 1 82 . 1 1 15 15 VAL HG13 H 1 1.00 . . 2 . . . . . . . . 4404 1 83 . 1 1 15 15 VAL HG21 H 1 .81 . . 2 . . . . . . . . 4404 1 84 . 1 1 15 15 VAL HG22 H 1 .81 . . 2 . . . . . . . . 4404 1 85 . 1 1 15 15 VAL HG23 H 1 .81 . . 2 . . . . . . . . 4404 1 86 . 1 1 16 16 PRO HA H 1 4.69 . . 1 . . . . . . . . 4404 1 87 . 1 1 16 16 PRO HB2 H 1 2.21 . . 2 . . . . . . . . 4404 1 88 . 1 1 16 16 PRO HB3 H 1 1.84 . . 2 . . . . . . . . 4404 1 89 . 1 1 16 16 PRO HG2 H 1 2.09 . . 2 . . . . . . . . 4404 1 90 . 1 1 16 16 PRO HD2 H 1 4.01 . . 2 . . . . . . . . 4404 1 91 . 1 1 16 16 PRO HD3 H 1 3.83 . . 2 . . . . . . . . 4404 1 92 . 1 1 17 17 CYS H H 1 8.58 . . 1 . . . . . . . . 4404 1 93 . 1 1 17 17 CYS HA H 1 4.95 . . 1 . . . . . . . . 4404 1 94 . 1 1 17 17 CYS HB2 H 1 2.87 . . 2 . . . . . . . . 4404 1 95 . 1 1 17 17 CYS HB3 H 1 2.62 . . 2 . . . . . . . . 4404 1 96 . 1 1 18 18 CYS H H 1 9.82 . . 1 . . . . . . . . 4404 1 97 . 1 1 18 18 CYS HA H 1 4.55 . . 1 . . . . . . . . 4404 1 98 . 1 1 18 18 CYS HB2 H 1 3.36 . . 2 . . . . . . . . 4404 1 99 . 1 1 18 18 CYS HB3 H 1 2.60 . . 2 . . . . . . . . 4404 1 100 . 1 1 19 19 GLU H H 1 8.87 . . 1 . . . . . . . . 4404 1 101 . 1 1 19 19 GLU HA H 1 4.29 . . 1 . . . . . . . . 4404 1 102 . 1 1 19 19 GLU HB2 H 1 1.86 . . 2 . . . . . . . . 4404 1 103 . 1 1 19 19 GLU HG2 H 1 2.37 . . 2 . . . . . . . . 4404 1 104 . 1 1 20 20 PRO HA H 1 4.63 . . 1 . . . . . . . . 4404 1 105 . 1 1 20 20 PRO HB2 H 1 2.24 . . 2 . . . . . . . . 4404 1 106 . 1 1 20 20 PRO HB3 H 1 1.80 . . 2 . . . . . . . . 4404 1 107 . 1 1 20 20 PRO HG2 H 1 1.64 . . 2 . . . . . . . . 4404 1 108 . 1 1 20 20 PRO HG3 H 1 0.67 . . 2 . . . . . . . . 4404 1 109 . 1 1 20 20 PRO HD2 H 1 3.07 . . 2 . . . . . . . . 4404 1 110 . 1 1 20 20 PRO HD3 H 1 2.41 . . 2 . . . . . . . . 4404 1 111 . 1 1 21 21 TYR H H 1 8.26 . . 1 . . . . . . . . 4404 1 112 . 1 1 21 21 TYR HA H 1 4.56 . . 1 . . . . . . . . 4404 1 113 . 1 1 21 21 TYR HB2 H 1 3.41 . . 2 . . . . . . . . 4404 1 114 . 1 1 21 21 TYR HB3 H 1 2.81 . . 2 . . . . . . . . 4404 1 115 . 1 1 21 21 TYR HD1 H 1 7.03 . . 1 . . . . . . . . 4404 1 116 . 1 1 21 21 TYR HD2 H 1 7.03 . . 1 . . . . . . . . 4404 1 117 . 1 1 21 21 TYR HE1 H 1 6.75 . . 1 . . . . . . . . 4404 1 118 . 1 1 21 21 TYR HE2 H 1 6.75 . . 1 . . . . . . . . 4404 1 119 . 1 1 22 22 THR H H 1 9.22 . . 1 . . . . . . . . 4404 1 120 . 1 1 22 22 THR HA H 1 4.53 . . 1 . . . . . . . . 4404 1 121 . 1 1 22 22 THR HB H 1 4.06 . . 1 . . . . . . . . 4404 1 122 . 1 1 22 22 THR HG21 H 1 1.17 . . 1 . . . . . . . . 4404 1 123 . 1 1 22 22 THR HG22 H 1 1.17 . . 1 . . . . . . . . 4404 1 124 . 1 1 22 22 THR HG23 H 1 1.17 . . 1 . . . . . . . . 4404 1 125 . 1 1 23 23 CYS H H 1 9.06 . . 1 . . . . . . . . 4404 1 126 . 1 1 23 23 CYS HA H 1 4.84 . . 1 . . . . . . . . 4404 1 127 . 1 1 23 23 CYS HB2 H 1 2.98 . . 2 . . . . . . . . 4404 1 128 . 1 1 23 23 CYS HB3 H 1 2.89 . . 2 . . . . . . . . 4404 1 129 . 1 1 24 24 THR H H 1 8.73 . . 1 . . . . . . . . 4404 1 130 . 1 1 24 24 THR HA H 1 4.13 . . 1 . . . . . . . . 4404 1 131 . 1 1 24 24 THR HB H 1 4.56 . . 1 . . . . . . . . 4404 1 132 . 1 1 24 24 THR HG21 H 1 1.53 . . 1 . . . . . . . . 4404 1 133 . 1 1 24 24 THR HG22 H 1 1.53 . . 1 . . . . . . . . 4404 1 134 . 1 1 24 24 THR HG23 H 1 1.53 . . 1 . . . . . . . . 4404 1 135 . 1 1 25 25 SER H H 1 7.19 . . 1 . . . . . . . . 4404 1 136 . 1 1 25 25 SER HA H 1 4.59 . . 1 . . . . . . . . 4404 1 137 . 1 1 25 25 SER HB2 H 1 3.93 . . 2 . . . . . . . . 4404 1 138 . 1 1 25 25 SER HB3 H 1 3.16 . . 2 . . . . . . . . 4404 1 139 . 1 1 26 26 ASP H H 1 8.50 . . 1 . . . . . . . . 4404 1 140 . 1 1 26 26 ASP HA H 1 4.45 . . 1 . . . . . . . . 4404 1 141 . 1 1 26 26 ASP HB2 H 1 2.20 . . 2 . . . . . . . . 4404 1 142 . 1 1 26 26 ASP HB3 H 1 2.02 . . 2 . . . . . . . . 4404 1 143 . 1 1 27 27 TYR H H 1 8.06 . . 1 . . . . . . . . 4404 1 144 . 1 1 27 27 TYR HA H 1 4.38 . . 1 . . . . . . . . 4404 1 145 . 1 1 27 27 TYR HB2 H 1 2.84 . . 2 . . . . . . . . 4404 1 146 . 1 1 27 27 TYR HB3 H 1 2.60 . . 2 . . . . . . . . 4404 1 147 . 1 1 27 27 TYR HD1 H 1 7.02 . . 1 . . . . . . . . 4404 1 148 . 1 1 27 27 TYR HD2 H 1 7.02 . . 1 . . . . . . . . 4404 1 149 . 1 1 27 27 TYR HE1 H 1 6.80 . . 1 . . . . . . . . 4404 1 150 . 1 1 27 27 TYR HE2 H 1 6.80 . . 1 . . . . . . . . 4404 1 151 . 1 1 28 28 TYR H H 1 7.83 . . 1 . . . . . . . . 4404 1 152 . 1 1 28 28 TYR HA H 1 4.81 . . 1 . . . . . . . . 4404 1 153 . 1 1 28 28 TYR HB2 H 1 3.02 . . 2 . . . . . . . . 4404 1 154 . 1 1 28 28 TYR HB3 H 1 2.91 . . 2 . . . . . . . . 4404 1 155 . 1 1 28 28 TYR HD1 H 1 7.12 . . 1 . . . . . . . . 4404 1 156 . 1 1 28 28 TYR HD2 H 1 7.12 . . 1 . . . . . . . . 4404 1 157 . 1 1 28 28 TYR HE1 H 1 6.79 . . 1 . . . . . . . . 4404 1 158 . 1 1 28 28 TYR HE2 H 1 6.79 . . 1 . . . . . . . . 4404 1 159 . 1 1 29 29 GLY H H 1 8.81 . . 1 . . . . . . . . 4404 1 160 . 1 1 29 29 GLY HA2 H 1 4.39 . . 2 . . . . . . . . 4404 1 161 . 1 1 29 29 GLY HA3 H 1 3.81 . . 2 . . . . . . . . 4404 1 162 . 1 1 30 30 ASN H H 1 8.66 . . 1 . . . . . . . . 4404 1 163 . 1 1 30 30 ASN HA H 1 5.60 . . 1 . . . . . . . . 4404 1 164 . 1 1 30 30 ASN HB2 H 1 2.29 . . 2 . . . . . . . . 4404 1 165 . 1 1 30 30 ASN HD21 H 1 6.79 . . 2 . . . . . . . . 4404 1 166 . 1 1 30 30 ASN HD22 H 1 7.12 . . 2 . . . . . . . . 4404 1 167 . 1 1 31 31 CYS H H 1 8.09 . . 1 . . . . . . . . 4404 1 168 . 1 1 31 31 CYS HA H 1 4.96 . . 1 . . . . . . . . 4404 1 169 . 1 1 31 31 CYS HB2 H 1 2.94 . . 2 . . . . . . . . 4404 1 170 . 1 1 31 31 CYS HB3 H 1 2.69 . . 2 . . . . . . . . 4404 1 171 . 1 1 32 32 SER H H 1 9.22 . . 1 . . . . . . . . 4404 1 172 . 1 1 32 32 SER HA H 1 4.08 . . 1 . . . . . . . . 4404 1 173 . 1 1 32 32 SER HB2 H 1 3.73 . . 2 . . . . . . . . 4404 1 stop_ save_