################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4656 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 '2D NOESY' 1 $sample_1 . 4656 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.Ambiguity_set_ID _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 VAL HA H 1 3.87 . . . . . . . . . . . . 4656 1 2 . 1 1 1 1 VAL HB H 1 2.07 . . . . . . . . . . . . 4656 1 3 . 1 1 1 1 VAL HG11 H 1 0.90 . . . . . . . . . . . . 4656 1 4 . 1 1 1 1 VAL HG12 H 1 0.90 . . . . . . . . . . . . 4656 1 5 . 1 1 1 1 VAL HG13 H 1 0.90 . . . . . . . . . . . . 4656 1 6 . 1 1 1 1 VAL HG21 H 1 0.74 . . . . . . . . . . . . 4656 1 7 . 1 1 1 1 VAL HG22 H 1 0.74 . . . . . . . . . . . . 4656 1 8 . 1 1 1 1 VAL HG23 H 1 0.74 . . . . . . . . . . . . 4656 1 9 . 1 1 2 2 VAL H H 1 8.79 . . . . . . . . . . . . 4656 1 10 . 1 1 2 2 VAL HA H 1 4.29 . . . . . . . . . . . . 4656 1 11 . 1 1 2 2 VAL HB H 1 1.78 . . . . . . . . . . . . 4656 1 12 . 1 1 2 2 VAL HG11 H 1 1.00 . . . . . . . . . . . . 4656 1 13 . 1 1 2 2 VAL HG12 H 1 1.00 . . . . . . . . . . . . 4656 1 14 . 1 1 2 2 VAL HG13 H 1 1.00 . . . . . . . . . . . . 4656 1 15 . 1 1 2 2 VAL HG21 H 1 0.90 . . . . . . . . . . . . 4656 1 16 . 1 1 2 2 VAL HG22 H 1 0.90 . . . . . . . . . . . . 4656 1 17 . 1 1 2 2 VAL HG23 H 1 0.90 . . . . . . . . . . . . 4656 1 18 . 1 1 3 3 HIS H H 1 9.20 . . . . . . . . . . . . 4656 1 19 . 1 1 3 3 HIS HA H 1 4.56 . . . . . . . . . . . . 4656 1 20 . 1 1 3 3 HIS HB2 H 1 3.07 . . . . . . . . . . . . 4656 1 21 . 1 1 3 3 HIS HB3 H 1 3.07 . . . . . . . . . . . . 4656 1 22 . 1 1 3 3 HIS HD2 H 1 7.28 . . . . . . . . . . . . 4656 1 23 . 1 1 3 3 HIS HE1 H 1 8.60 . . . . . . . . . . . . 4656 1 24 . 1 1 4 4 CYS H H 1 8.78 . . . . . . . . . . . . 4656 1 25 . 1 1 4 4 CYS HA H 1 4.14 . . . . . . . . . . . . 4656 1 26 . 1 1 4 4 CYS HB2 H 1 1.61 . . . . . . . . . . . . 4656 1 27 . 1 1 4 4 CYS HB3 H 1 1.45 . . . . . . . . . . . . 4656 1 28 . 1 1 5 5 ASP H H 1 7.68 . . . . . . . . . . . . 4656 1 29 . 1 1 5 5 ASP HA H 1 4.30 . . . . . . . . . . . . 4656 1 30 . 1 1 5 5 ASP HB2 H 1 3.13 . . . . . . . . . . . . 4656 1 31 . 1 1 5 5 ASP HB3 H 1 2.94 . . . . . . . . . . . . 4656 1 32 . 1 1 6 6 MET H H 1 8.46 . . . . . . . . . . . . 4656 1 33 . 1 1 6 6 MET HA H 1 4.28 . . . . . . . . . . . . 4656 1 34 . 1 1 6 6 MET HB2 H 1 2.58 . . . . . . . . . . . . 4656 1 35 . 1 1 6 6 MET HB3 H 1 2.16 . . . . . . . . . . . . 4656 1 36 . 1 1 6 6 MET HG2 H 1 2.72 . . . . . . . . . . . . 4656 1 37 . 1 1 6 6 MET HG3 H 1 2.72 . . . . . . . . . . . . 4656 1 38 . 1 1 7 7 GLU H H 1 8.60 . . . . . . . . . . . . 4656 1 39 . 1 1 7 7 GLU HA H 1 4.49 . . . . . . . . . . . . 4656 1 40 . 1 1 7 7 GLU HB2 H 1 2.16 . . . . . . . . . . . . 4656 1 41 . 1 1 7 7 GLU HB3 H 1 2.09 . . . . . . . . . . . . 4656 1 42 . 1 1 7 7 GLU HG2 H 1 2.27 . . . . . . . . . . . . 4656 1 43 . 1 1 7 7 GLU HG3 H 1 2.27 . . . . . . . . . . . . 4656 1 44 . 1 1 8 8 VAL H H 1 8.59 . . . . . . . . . . . . 4656 1 45 . 1 1 8 8 VAL HA H 1 4.03 . . . . . . . . . . . . 4656 1 46 . 1 1 8 8 VAL HB H 1 1.57 . . . . . . . . . . . . 4656 1 47 . 1 1 8 8 VAL HG11 H 1 1.15 . . . . . . . . . . . . 4656 1 48 . 1 1 8 8 VAL HG12 H 1 1.15 . . . . . . . . . . . . 4656 1 49 . 1 1 8 8 VAL HG13 H 1 1.15 . . . . . . . . . . . . 4656 1 50 . 1 1 8 8 VAL HG21 H 1 0.74 . . . . . . . . . . . . 4656 1 51 . 1 1 8 8 VAL HG22 H 1 0.74 . . . . . . . . . . . . 4656 1 52 . 1 1 8 8 VAL HG23 H 1 0.74 . . . . . . . . . . . . 4656 1 53 . 1 1 9 9 ILE H H 1 8.22 . . . . . . . . . . . . 4656 1 54 . 1 1 9 9 ILE HA H 1 4.18 . . . . . . . . . . . . 4656 1 55 . 1 1 9 9 ILE HB H 1 1.46 . . . . . . . . . . . . 4656 1 56 . 1 1 9 9 ILE HG12 H 1 1.25 . . . . . . . . . . . . 4656 1 57 . 1 1 9 9 ILE HG13 H 1 1.25 . . . . . . . . . . . . 4656 1 58 . 1 1 9 9 ILE HG21 H 1 0.65 . . . . . . . . . . . . 4656 1 59 . 1 1 9 9 ILE HG22 H 1 0.65 . . . . . . . . . . . . 4656 1 60 . 1 1 9 9 ILE HG23 H 1 0.65 . . . . . . . . . . . . 4656 1 61 . 1 1 9 9 ILE HD11 H 1 0.42 . . . . . . . . . . . . 4656 1 62 . 1 1 9 9 ILE HD12 H 1 0.42 . . . . . . . . . . . . 4656 1 63 . 1 1 9 9 ILE HD13 H 1 0.42 . . . . . . . . . . . . 4656 1 64 . 1 1 10 10 CYS H H 1 9.02 . . . . . . . . . . . . 4656 1 65 . 1 1 10 10 CYS HA H 1 5.24 . . . . . . . . . . . . 4656 1 66 . 1 1 10 10 CYS HB2 H 1 2.72 . . . . . . . . . . . . 4656 1 67 . 1 1 10 10 CYS HB3 H 1 2.20 . . . . . . . . . . . . 4656 1 68 . 1 1 11 11 PRO HA H 1 4.42 . . . . . . . . . . . . 4656 1 69 . 1 1 11 11 PRO HB2 H 1 2.25 . . . . . . . . . . . . 4656 1 70 . 1 1 11 11 PRO HB3 H 1 1.34 . . . . . . . . . . . . 4656 1 71 . 1 1 11 11 PRO HG2 H 1 1.81 . . . . . . . . . . . . 4656 1 72 . 1 1 11 11 PRO HG3 H 1 1.62 . . . . . . . . . . . . 4656 1 73 . 1 1 11 11 PRO HD2 H 1 3.67 . . . . . . . . . . . . 4656 1 74 . 1 1 11 11 PRO HD3 H 1 2.64 . . . . . . . . . . . . 4656 1 75 . 1 1 12 12 ASP H H 1 8.34 . . . . . . . . . . . . 4656 1 76 . 1 1 12 12 ASP HA H 1 4.46 . . . . . . . . . . . . 4656 1 77 . 1 1 12 12 ASP HB2 H 1 2.66 . . . . . . . . . . . . 4656 1 78 . 1 1 12 12 ASP HB3 H 1 2.48 . . . . . . . . . . . . 4656 1 79 . 1 1 13 13 GLY H H 1 8.93 . . . . . . . . . . . . 4656 1 80 . 1 1 13 13 GLY HA2 H 1 4.19 . . . . . . . . . . . . 4656 1 81 . 1 1 13 13 GLY HA3 H 1 3.43 . . . . . . . . . . . . 4656 1 82 . 1 1 14 14 TYR H H 1 8.03 . . . . . . . . . . . . 4656 1 83 . 1 1 14 14 TYR HA H 1 5.04 . . . . . . . . . . . . 4656 1 84 . 1 1 14 14 TYR HB2 H 1 3.31 . . . . . . . . . . . . 4656 1 85 . 1 1 14 14 TYR HB3 H 1 2.54 . . . . . . . . . . . . 4656 1 86 . 1 1 14 14 TYR HD1 H 1 6.77 . . . . . . . . . . . . 4656 1 87 . 1 1 14 14 TYR HD2 H 1 6.77 . . . . . . . . . . . . 4656 1 88 . 1 1 15 15 THR H H 1 9.33 . . . . . . . . . . . . 4656 1 89 . 1 1 15 15 THR HA H 1 4.58 . . . . . . . . . . . . 4656 1 90 . 1 1 15 15 THR HB H 1 4.00 . . . . . . . . . . . . 4656 1 91 . 1 1 15 15 THR HG21 H 1 1.18 . . . . . . . . . . . . 4656 1 92 . 1 1 15 15 THR HG22 H 1 1.18 . . . . . . . . . . . . 4656 1 93 . 1 1 15 15 THR HG23 H 1 1.18 . . . . . . . . . . . . 4656 1 94 . 1 1 16 16 CYS H H 1 8.36 . . . . . . . . . . . . 4656 1 95 . 1 1 16 16 CYS HA H 1 5.26 . . . . . . . . . . . . 4656 1 96 . 1 1 16 16 CYS HB2 H 1 2.93 . . . . . . . . . . . . 4656 1 97 . 1 1 16 16 CYS HB3 H 1 2.73 . . . . . . . . . . . . 4656 1 98 . 1 1 17 17 CYS H H 1 9.46 . . . . . . . . . . . . 4656 1 99 . 1 1 17 17 CYS HA H 1 5.10 . . . . . . . . . . . . 4656 1 100 . 1 1 17 17 CYS HB2 H 1 2.93 . . . . . . . . . . . . 4656 1 101 . 1 1 17 17 CYS HB3 H 1 2.93 . . . . . . . . . . . . 4656 1 102 . 1 1 18 18 ARG H H 1 9.06 . . . . . . . . . . . . 4656 1 103 . 1 1 18 18 ARG HA H 1 4.02 . . . . . . . . . . . . 4656 1 104 . 1 1 18 18 ARG HB2 H 1 1.42 . . . . . . . . . . . . 4656 1 105 . 1 1 18 18 ARG HB3 H 1 1.20 . . . . . . . . . . . . 4656 1 106 . 1 1 18 18 ARG HG2 H 1 1.03 . . . . . . . . . . . . 4656 1 107 . 1 1 18 18 ARG HG3 H 1 0.90 . . . . . . . . . . . . 4656 1 108 . 1 1 18 18 ARG HD2 H 1 2.35 . . . . . . . . . . . . 4656 1 109 . 1 1 18 18 ARG HD3 H 1 2.08 . . . . . . . . . . . . 4656 1 110 . 1 1 18 18 ARG HH11 H 1 6.53 . . . . . . . . . . . . 4656 1 111 . 1 1 18 18 ARG HH12 H 1 6.53 . . . . . . . . . . . . 4656 1 112 . 1 1 18 18 ARG HH21 H 1 6.40 . . . . . . . . . . . . 4656 1 113 . 1 1 18 18 ARG HH22 H 1 6.40 . . . . . . . . . . . . 4656 1 114 . 1 1 19 19 LEU H H 1 8.90 . . . . . . . . . . . . 4656 1 115 . 1 1 19 19 LEU HA H 1 4.50 . . . . . . . . . . . . 4656 1 116 . 1 1 19 19 LEU HB2 H 1 1.67 . . . . . . . . . . . . 4656 1 117 . 1 1 19 19 LEU HB3 H 1 1.67 . . . . . . . . . . . . 4656 1 118 . 1 1 19 19 LEU HG H 1 1.62 . . . . . . . . . . . . 4656 1 119 . 1 1 19 19 LEU HD11 H 1 0.87 . . . . . . . . . . . . 4656 1 120 . 1 1 19 19 LEU HD12 H 1 0.87 . . . . . . . . . . . . 4656 1 121 . 1 1 19 19 LEU HD13 H 1 0.87 . . . . . . . . . . . . 4656 1 122 . 1 1 19 19 LEU HD21 H 1 0.81 . . . . . . . . . . . . 4656 1 123 . 1 1 19 19 LEU HD22 H 1 0.81 . . . . . . . . . . . . 4656 1 124 . 1 1 19 19 LEU HD23 H 1 0.81 . . . . . . . . . . . . 4656 1 125 . 1 1 20 20 PRO HA H 1 4.25 . . . . . . . . . . . . 4656 1 126 . 1 1 20 20 PRO HB2 H 1 2.39 . . . . . . . . . . . . 4656 1 127 . 1 1 20 20 PRO HB3 H 1 1.92 . . . . . . . . . . . . 4656 1 128 . 1 1 20 20 PRO HG2 H 1 2.15 . . . . . . . . . . . . 4656 1 129 . 1 1 20 20 PRO HG3 H 1 2.03 . . . . . . . . . . . . 4656 1 130 . 1 1 20 20 PRO HD2 H 1 3.83 . . . . . . . . . . . . 4656 1 131 . 1 1 20 20 PRO HD3 H 1 3.83 . . . . . . . . . . . . 4656 1 132 . 1 1 21 21 SER H H 1 7.48 . . . . . . . . . . . . 4656 1 133 . 1 1 21 21 SER HA H 1 4.22 . . . . . . . . . . . . 4656 1 134 . 1 1 21 21 SER HB2 H 1 4.03 . . . . . . . . . . . . 4656 1 135 . 1 1 21 21 SER HB3 H 1 3.88 . . . . . . . . . . . . 4656 1 136 . 1 1 22 22 GLY H H 1 8.34 . . . . . . . . . . . . 4656 1 137 . 1 1 22 22 GLY HA2 H 1 4.40 . . . . . . . . . . . . 4656 1 138 . 1 1 22 22 GLY HA3 H 1 3.35 . . . . . . . . . . . . 4656 1 139 . 1 1 23 23 ALA H H 1 7.32 . . . . . . . . . . . . 4656 1 140 . 1 1 23 23 ALA HA H 1 4.33 . . . . . . . . . . . . 4656 1 141 . 1 1 23 23 ALA HB1 H 1 1.35 . . . . . . . . . . . . 4656 1 142 . 1 1 23 23 ALA HB2 H 1 1.35 . . . . . . . . . . . . 4656 1 143 . 1 1 23 23 ALA HB3 H 1 1.35 . . . . . . . . . . . . 4656 1 144 . 1 1 24 24 TRP H H 1 8.60 . . . . . . . . . . . . 4656 1 145 . 1 1 24 24 TRP HA H 1 5.00 . . . . . . . . . . . . 4656 1 146 . 1 1 24 24 TRP HB2 H 1 3.14 . . . . . . . . . . . . 4656 1 147 . 1 1 24 24 TRP HB3 H 1 2.94 . . . . . . . . . . . . 4656 1 148 . 1 1 24 24 TRP HD1 H 1 7.28 . . . . . . . . . . . . 4656 1 149 . 1 1 24 24 TRP HE1 H 1 7.435 . . . . . . . . . . . . 4656 1 150 . 1 1 24 24 TRP HE3 H 1 10.08 . . . . . . . . . . . . 4656 1 151 . 1 1 24 24 TRP HZ2 H 1 7.48 . . . . . . . . . . . . 4656 1 152 . 1 1 24 24 TRP HZ3 H 1 6.40 . . . . . . . . . . . . 4656 1 153 . 1 1 25 25 GLY H H 1 9.44 . . . . . . . . . . . . 4656 1 154 . 1 1 25 25 GLY HA2 H 1 4.64 . . . . . . . . . . . . 4656 1 155 . 1 1 25 25 GLY HA3 H 1 3.76 . . . . . . . . . . . . 4656 1 156 . 1 1 26 26 CYS H H 1 8.47 . . . . . . . . . . . . 4656 1 157 . 1 1 26 26 CYS HA H 1 5.79 . . . . . . . . . . . . 4656 1 158 . 1 1 26 26 CYS HB2 H 1 2.76 . . . . . . . . . . . . 4656 1 159 . 1 1 26 26 CYS HB3 H 1 2.76 . . . . . . . . . . . . 4656 1 160 . 1 1 27 27 CYS H H 1 9.66 . . . . . . . . . . . . 4656 1 161 . 1 1 27 27 CYS HA H 1 5.32 . . . . . . . . . . . . 4656 1 162 . 1 1 27 27 CYS HB2 H 1 3.18 . . . . . . . . . . . . 4656 1 163 . 1 1 27 27 CYS HB3 H 1 2.88 . . . . . . . . . . . . 4656 1 164 . 1 1 28 28 PRO HA H 1 3.68 . . . . . . . . . . . . 4656 1 165 . 1 1 28 28 PRO HB2 H 1 1.71 . . . . . . . . . . . . 4656 1 166 . 1 1 28 28 PRO HB3 H 1 2.01 . . . . . . . . . . . . 4656 1 167 . 1 1 28 28 PRO HG2 H 1 1.92 . . . . . . . . . . . . 4656 1 168 . 1 1 28 28 PRO HG3 H 1 1.92 . . . . . . . . . . . . 4656 1 169 . 1 1 28 28 PRO HD2 H 1 3.88 . . . . . . . . . . . . 4656 1 170 . 1 1 28 28 PRO HD3 H 1 3.88 . . . . . . . . . . . . 4656 1 171 . 1 1 29 29 PHE H H 1 8.07 . . . . . . . . . . . . 4656 1 172 . 1 1 29 29 PHE HA H 1 4.62 . . . . . . . . . . . . 4656 1 173 . 1 1 29 29 PHE HB2 H 1 2.93 . . . . . . . . . . . . 4656 1 174 . 1 1 29 29 PHE HB3 H 1 2.93 . . . . . . . . . . . . 4656 1 175 . 1 1 29 29 PHE HD1 H 1 7.12 . . . . . . . . . . . . 4656 1 176 . 1 1 29 29 PHE HD2 H 1 7.12 . . . . . . . . . . . . 4656 1 177 . 1 1 29 29 PHE HE1 H 1 7.28 . . . . . . . . . . . . 4656 1 178 . 1 1 29 29 PHE HE2 H 1 7.28 . . . . . . . . . . . . 4656 1 179 . 1 1 30 30 THR H H 1 8.07 . . . . . . . . . . . . 4656 1 180 . 1 1 30 30 THR HA H 1 4.21 . . . . . . . . . . . . 4656 1 181 . 1 1 30 30 THR HB H 1 4.07 . . . . . . . . . . . . 4656 1 182 . 1 1 30 30 THR HG21 H 1 1.10 . . . . . . . . . . . . 4656 1 183 . 1 1 30 30 THR HG22 H 1 1.10 . . . . . . . . . . . . 4656 1 184 . 1 1 30 30 THR HG23 H 1 1.10 . . . . . . . . . . . . 4656 1 185 . 1 1 31 31 GLN H H 1 7.90 . . . . . . . . . . . . 4656 1 186 . 1 1 31 31 GLN HA H 1 4.07 . . . . . . . . . . . . 4656 1 187 . 1 1 31 31 GLN HB2 H 1 1.88 . . . . . . . . . . . . 4656 1 188 . 1 1 31 31 GLN HB3 H 1 1.88 . . . . . . . . . . . . 4656 1 189 . 1 1 31 31 GLN HG2 H 1 2.22 . . . . . . . . . . . . 4656 1 190 . 1 1 31 31 GLN HG3 H 1 2.05 . . . . . . . . . . . . 4656 1 191 . 1 1 31 31 GLN HE21 H 1 7.61 . . . . . . . . . . . . 4656 1 192 . 1 1 31 31 GLN HE22 H 1 6.87 . . . . . . . . . . . . 4656 1 stop_ save_