################################### # 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 2329 _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 . 2329 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 3 3 LYS H H 1 8.46 0.01 . 1 . . . . . . . . 2329 1 2 . 1 1 3 3 LYS HA H 1 4.54 0.01 . 1 . . . . . . . . 2329 1 3 . 1 1 3 3 LYS HB2 H 1 1.67 0.01 . 2 . . . . . . . . 2329 1 4 . 1 1 3 3 LYS HB3 H 1 1.56 0.01 . 2 . . . . . . . . 2329 1 5 . 1 1 3 3 LYS HG2 H 1 1.34 0.01 . 2 . . . . . . . . 2329 1 6 . 1 1 3 3 LYS HG3 H 1 1.23 0.01 . 2 . . . . . . . . 2329 1 7 . 1 1 3 3 LYS HD2 H 1 1.53 0.01 . 2 . . . . . . . . 2329 1 8 . 1 1 3 3 LYS HD3 H 1 1.48 0.01 . 2 . . . . . . . . 2329 1 9 . 1 1 3 3 LYS HE2 H 1 2.875 0.01 . 1 . . . . . . . . 2329 1 10 . 1 1 3 3 LYS HE3 H 1 2.875 0.01 . 1 . . . . . . . . 2329 1 11 . 1 1 3 3 LYS HZ1 H 1 7.5 0.01 . 1 . . . . . . . . 2329 1 12 . 1 1 3 3 LYS HZ2 H 1 7.5 0.01 . 1 . . . . . . . . 2329 1 13 . 1 1 3 3 LYS HZ3 H 1 7.5 0.01 . 1 . . . . . . . . 2329 1 14 . 1 1 4 4 CYS H H 1 8.77 0.01 . 1 . . . . . . . . 2329 1 15 . 1 1 4 4 CYS HA H 1 4.18 0.01 . 1 . . . . . . . . 2329 1 16 . 1 1 4 4 CYS HB2 H 1 3.21 0.01 . 2 . . . . . . . . 2329 1 17 . 1 1 4 4 CYS HB3 H 1 2.52 0.01 . 2 . . . . . . . . 2329 1 18 . 1 1 5 5 GLY H H 1 8.85 0.01 . 1 . . . . . . . . 2329 1 19 . 1 1 5 5 GLY HA2 H 1 3.84 0.01 . 2 . . . . . . . . 2329 1 20 . 1 1 5 5 GLY HA3 H 1 4.07 0.01 . 2 . . . . . . . . 2329 1 21 . 1 1 6 6 LEU H H 1 9.18 0.01 . 1 . . . . . . . . 2329 1 22 . 1 1 6 6 LEU HA H 1 4.35 0.01 . 1 . . . . . . . . 2329 1 23 . 1 1 6 6 LEU HB2 H 1 .81 0.01 . 2 . . . . . . . . 2329 1 24 . 1 1 6 6 LEU HB3 H 1 .77 0.01 . 2 . . . . . . . . 2329 1 25 . 1 1 6 6 LEU HG H 1 1.38 0.01 . 1 . . . . . . . . 2329 1 26 . 1 1 6 6 LEU HD11 H 1 .81 0.01 . 2 . . . . . . . . 2329 1 27 . 1 1 6 6 LEU HD12 H 1 .81 0.01 . 2 . . . . . . . . 2329 1 28 . 1 1 6 6 LEU HD13 H 1 .81 0.01 . 2 . . . . . . . . 2329 1 29 . 1 1 6 6 LEU HD21 H 1 .66 0.01 . 2 . . . . . . . . 2329 1 30 . 1 1 6 6 LEU HD22 H 1 .66 0.01 . 2 . . . . . . . . 2329 1 31 . 1 1 6 6 LEU HD23 H 1 .66 0.01 . 2 . . . . . . . . 2329 1 32 . 1 1 7 7 CYS H H 1 7.72 0.01 . 1 . . . . . . . . 2329 1 33 . 1 1 7 7 CYS HA H 1 4.84 0.01 . 1 . . . . . . . . 2329 1 34 . 1 1 7 7 CYS HB2 H 1 3.29 0.01 . 2 . . . . . . . . 2329 1 35 . 1 1 7 7 CYS HB3 H 1 3.05 0.01 . 2 . . . . . . . . 2329 1 36 . 1 1 8 8 GLU H H 1 8.47 0.01 . 1 . . . . . . . . 2329 1 37 . 1 1 8 8 GLU HA H 1 4.19 0.01 . 1 . . . . . . . . 2329 1 38 . 1 1 8 8 GLU HB2 H 1 2.19 0.01 . 2 . . . . . . . . 2329 1 39 . 1 1 8 8 GLU HB3 H 1 2.03 0.01 . 2 . . . . . . . . 2329 1 40 . 1 1 8 8 GLU HG2 H 1 2.27 0.01 . 2 . . . . . . . . 2329 1 41 . 1 1 8 8 GLU HG3 H 1 2.16 0.01 . 2 . . . . . . . . 2329 1 42 . 1 1 9 9 ARG H H 1 8.48 0.01 . 1 . . . . . . . . 2329 1 43 . 1 1 9 9 ARG HA H 1 4.05 0.01 . 1 . . . . . . . . 2329 1 44 . 1 1 9 9 ARG HB2 H 1 1.46 0.01 . 2 . . . . . . . . 2329 1 45 . 1 1 9 9 ARG HB3 H 1 1.28 0.01 . 2 . . . . . . . . 2329 1 46 . 1 1 9 9 ARG HG2 H 1 1.61 0.01 . 2 . . . . . . . . 2329 1 47 . 1 1 9 9 ARG HG3 H 1 1.38 0.01 . 2 . . . . . . . . 2329 1 48 . 1 1 9 9 ARG HD2 H 1 2.99 0.01 . 2 . . . . . . . . 2329 1 49 . 1 1 9 9 ARG HD3 H 1 2.86 0.01 . 2 . . . . . . . . 2329 1 50 . 1 1 9 9 ARG HE H 1 7.25 0.01 . 1 . . . . . . . . 2329 1 51 . 1 1 10 10 SER H H 1 8.37 0.01 . 1 . . . . . . . . 2329 1 52 . 1 1 10 10 SER HA H 1 4.93 0.01 . 1 . . . . . . . . 2329 1 53 . 1 1 10 10 SER HB2 H 1 3.49 0.01 . 1 . . . . . . . . 2329 1 54 . 1 1 10 10 SER HB3 H 1 3.49 0.01 . 1 . . . . . . . . 2329 1 55 . 1 1 11 11 LEU H H 1 8.81 0.01 . 1 . . . . . . . . 2329 1 56 . 1 1 11 11 LEU HA H 1 4.79 0.01 . 1 . . . . . . . . 2329 1 57 . 1 1 11 11 LEU HB2 H 1 1.79 0.01 . 2 . . . . . . . . 2329 1 58 . 1 1 11 11 LEU HB3 H 1 1.6 0.01 . 2 . . . . . . . . 2329 1 59 . 1 1 11 11 LEU HG H 1 1.5 0.01 . 1 . . . . . . . . 2329 1 60 . 1 1 11 11 LEU HD11 H 1 .71 0.01 . 2 . . . . . . . . 2329 1 61 . 1 1 11 11 LEU HD12 H 1 .71 0.01 . 2 . . . . . . . . 2329 1 62 . 1 1 11 11 LEU HD13 H 1 .71 0.01 . 2 . . . . . . . . 2329 1 63 . 1 1 11 11 LEU HD21 H 1 .59 0.01 . 2 . . . . . . . . 2329 1 64 . 1 1 11 11 LEU HD22 H 1 .59 0.01 . 2 . . . . . . . . 2329 1 65 . 1 1 11 11 LEU HD23 H 1 .59 0.01 . 2 . . . . . . . . 2329 1 66 . 1 1 12 12 VAL H H 1 8.52 0.01 . 1 . . . . . . . . 2329 1 67 . 1 1 12 12 VAL HA H 1 3.87 0.01 . 1 . . . . . . . . 2329 1 68 . 1 1 12 12 VAL HB H 1 2.13 0.01 . 1 . . . . . . . . 2329 1 69 . 1 1 12 12 VAL HG11 H 1 .96 0.01 . 2 . . . . . . . . 2329 1 70 . 1 1 12 12 VAL HG12 H 1 .96 0.01 . 2 . . . . . . . . 2329 1 71 . 1 1 12 12 VAL HG13 H 1 .96 0.01 . 2 . . . . . . . . 2329 1 72 . 1 1 12 12 VAL HG21 H 1 .93 0.01 . 2 . . . . . . . . 2329 1 73 . 1 1 12 12 VAL HG22 H 1 .93 0.01 . 2 . . . . . . . . 2329 1 74 . 1 1 12 12 VAL HG23 H 1 .93 0.01 . 2 . . . . . . . . 2329 1 75 . 1 1 13 13 GLU H H 1 7.44 0.01 . 1 . . . . . . . . 2329 1 76 . 1 1 13 13 GLU HA H 1 4.67 0.01 . 1 . . . . . . . . 2329 1 77 . 1 1 13 13 GLU HB2 H 1 2.15 0.01 . 2 . . . . . . . . 2329 1 78 . 1 1 13 13 GLU HB3 H 1 1.94 0.01 . 2 . . . . . . . . 2329 1 79 . 1 1 13 13 GLU HG2 H 1 2.26 0.01 . 1 . . . . . . . . 2329 1 80 . 1 1 13 13 GLU HG3 H 1 2.26 0.01 . 1 . . . . . . . . 2329 1 81 . 1 1 14 14 LYS H H 1 8.71 0.01 . 1 . . . . . . . . 2329 1 82 . 1 1 14 14 LYS HA H 1 3.19 0.01 . 1 . . . . . . . . 2329 1 83 . 1 1 14 14 LYS HG2 H 1 1.31 0.01 . 2 . . . . . . . . 2329 1 84 . 1 1 14 14 LYS HG3 H 1 1.09 0.01 . 2 . . . . . . . . 2329 1 85 . 1 1 14 14 LYS HD2 H 1 1.49 0.01 . 2 . . . . . . . . 2329 1 86 . 1 1 14 14 LYS HD3 H 1 1.45 0.01 . 2 . . . . . . . . 2329 1 87 . 1 1 14 14 LYS HE2 H 1 2.82 0.01 . 1 . . . . . . . . 2329 1 88 . 1 1 14 14 LYS HE3 H 1 2.82 0.01 . 1 . . . . . . . . 2329 1 89 . 1 1 14 14 LYS HZ1 H 1 7.58 0.01 . 1 . . . . . . . . 2329 1 90 . 1 1 14 14 LYS HZ2 H 1 7.58 0.01 . 1 . . . . . . . . 2329 1 91 . 1 1 14 14 LYS HZ3 H 1 7.58 0.01 . 1 . . . . . . . . 2329 1 92 . 1 1 15 15 SER H H 1 8.95 0.01 . 1 . . . . . . . . 2329 1 93 . 1 1 15 15 SER HA H 1 4.14 0.01 . 1 . . . . . . . . 2329 1 94 . 1 1 15 15 SER HB2 H 1 3.87 0.01 . 1 . . . . . . . . 2329 1 95 . 1 1 15 15 SER HB3 H 1 3.87 0.01 . 1 . . . . . . . . 2329 1 96 . 1 1 16 16 ALA H H 1 7.11 0.01 . 1 . . . . . . . . 2329 1 97 . 1 1 16 16 ALA HA H 1 4.17 0.01 . 1 . . . . . . . . 2329 1 98 . 1 1 16 16 ALA HB1 H 1 1.58 0.01 . 1 . . . . . . . . 2329 1 99 . 1 1 16 16 ALA HB2 H 1 1.58 0.01 . 1 . . . . . . . . 2329 1 100 . 1 1 16 16 ALA HB3 H 1 1.58 0.01 . 1 . . . . . . . . 2329 1 101 . 1 1 17 17 LEU H H 1 7.84 0.01 . 1 . . . . . . . . 2329 1 102 . 1 1 17 17 LEU HA H 1 4.14 0.01 . 1 . . . . . . . . 2329 1 103 . 1 1 17 17 LEU HB2 H 1 2.08 0.01 . 2 . . . . . . . . 2329 1 104 . 1 1 17 17 LEU HB3 H 1 1.37 0.01 . 2 . . . . . . . . 2329 1 105 . 1 1 17 17 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . 2329 1 106 . 1 1 17 17 LEU HD11 H 1 .94 0.01 . 2 . . . . . . . . 2329 1 107 . 1 1 17 17 LEU HD12 H 1 .94 0.01 . 2 . . . . . . . . 2329 1 108 . 1 1 17 17 LEU HD13 H 1 .94 0.01 . 2 . . . . . . . . 2329 1 109 . 1 1 17 17 LEU HD21 H 1 .87 0.01 . 2 . . . . . . . . 2329 1 110 . 1 1 17 17 LEU HD22 H 1 .87 0.01 . 2 . . . . . . . . 2329 1 111 . 1 1 17 17 LEU HD23 H 1 .87 0.01 . 2 . . . . . . . . 2329 1 112 . 1 1 18 18 SER H H 1 8.21 0.01 . 1 . . . . . . . . 2329 1 113 . 1 1 18 18 SER HA H 1 4.28 0.01 . 1 . . . . . . . . 2329 1 114 . 1 1 18 18 SER HB2 H 1 3.92 0.01 . 1 . . . . . . . . 2329 1 115 . 1 1 18 18 SER HB3 H 1 3.92 0.01 . 1 . . . . . . . . 2329 1 116 . 1 1 19 19 ARG H H 1 7.84 0.01 . 1 . . . . . . . . 2329 1 117 . 1 1 19 19 ARG HA H 1 4.01 0.01 . 1 . . . . . . . . 2329 1 118 . 1 1 19 19 ARG HB2 H 1 1.87 0.01 . 2 . . . . . . . . 2329 1 119 . 1 1 19 19 ARG HB3 H 1 1.82 0.01 . 2 . . . . . . . . 2329 1 120 . 1 1 19 19 ARG HG2 H 1 1.78 0.01 . 2 . . . . . . . . 2329 1 121 . 1 1 19 19 ARG HG3 H 1 1.53 0.01 . 2 . . . . . . . . 2329 1 122 . 1 1 19 19 ARG HD2 H 1 3.24 0.01 . 2 . . . . . . . . 2329 1 123 . 1 1 19 19 ARG HD3 H 1 3.13 0.01 . 2 . . . . . . . . 2329 1 124 . 1 1 19 19 ARG HE H 1 7.28 0.01 . 1 . . . . . . . . 2329 1 125 . 1 1 20 20 HIS H H 1 8.19 0.01 . 1 . . . . . . . . 2329 1 126 . 1 1 20 20 HIS HA H 1 4.32 0.01 . 1 . . . . . . . . 2329 1 127 . 1 1 20 20 HIS HB2 H 1 3.52 0.01 . 2 . . . . . . . . 2329 1 128 . 1 1 20 20 HIS HB3 H 1 3.21 0.01 . 2 . . . . . . . . 2329 1 129 . 1 1 20 20 HIS HD2 H 1 7.03 0.01 . 1 . . . . . . . . 2329 1 130 . 1 1 20 20 HIS HE1 H 1 7.74 0.01 . 1 . . . . . . . . 2329 1 131 . 1 1 21 21 GLN H H 1 8.21 0.01 . 1 . . . . . . . . 2329 1 132 . 1 1 21 21 GLN HA H 1 3.69 0.01 . 1 . . . . . . . . 2329 1 133 . 1 1 21 21 GLN HB2 H 1 2.24 0.01 . 2 . . . . . . . . 2329 1 134 . 1 1 21 21 GLN HB3 H 1 2.19 0.01 . 2 . . . . . . . . 2329 1 135 . 1 1 21 21 GLN HG2 H 1 2.85 0.01 . 2 . . . . . . . . 2329 1 136 . 1 1 21 21 GLN HG3 H 1 2.72 0.01 . 2 . . . . . . . . 2329 1 137 . 1 1 22 22 ARG H H 1 7.32 0.01 . 1 . . . . . . . . 2329 1 138 . 1 1 22 22 ARG HA H 1 4 0.01 . 1 . . . . . . . . 2329 1 139 . 1 1 22 22 ARG HB2 H 1 1.84 0.01 . 2 . . . . . . . . 2329 1 140 . 1 1 22 22 ARG HB3 H 1 1.76 0.01 . 2 . . . . . . . . 2329 1 141 . 1 1 22 22 ARG HG2 H 1 1.67 0.01 . 2 . . . . . . . . 2329 1 142 . 1 1 22 22 ARG HG3 H 1 1.61 0.01 . 2 . . . . . . . . 2329 1 143 . 1 1 22 22 ARG HD2 H 1 3.17 0.01 . 1 . . . . . . . . 2329 1 144 . 1 1 22 22 ARG HD3 H 1 3.17 0.01 . 1 . . . . . . . . 2329 1 145 . 1 1 22 22 ARG HE H 1 7.24 0.01 . 1 . . . . . . . . 2329 1 146 . 1 1 23 23 VAL H H 1 7.64 0.01 . 1 . . . . . . . . 2329 1 147 . 1 1 23 23 VAL HA H 1 3.83 0.01 . 1 . . . . . . . . 2329 1 148 . 1 1 23 23 VAL HB H 1 1.89 0.01 . 1 . . . . . . . . 2329 1 149 . 1 1 23 23 VAL HG11 H 1 .63 0.01 . 2 . . . . . . . . 2329 1 150 . 1 1 23 23 VAL HG12 H 1 .63 0.01 . 2 . . . . . . . . 2329 1 151 . 1 1 23 23 VAL HG13 H 1 .63 0.01 . 2 . . . . . . . . 2329 1 152 . 1 1 23 23 VAL HG21 H 1 .46 0.01 . 2 . . . . . . . . 2329 1 153 . 1 1 23 23 VAL HG22 H 1 .46 0.01 . 2 . . . . . . . . 2329 1 154 . 1 1 23 23 VAL HG23 H 1 .46 0.01 . 2 . . . . . . . . 2329 1 155 . 1 1 24 24 HIS H H 1 7.14 0.01 . 1 . . . . . . . . 2329 1 156 . 1 1 24 24 HIS HA H 1 4.64 0.01 . 1 . . . . . . . . 2329 1 157 . 1 1 24 24 HIS HB2 H 1 3.18 0.01 . 2 . . . . . . . . 2329 1 158 . 1 1 24 24 HIS HB3 H 1 3.02 0.01 . 2 . . . . . . . . 2329 1 159 . 1 1 24 24 HIS HD2 H 1 6.44 0.01 . 1 . . . . . . . . 2329 1 160 . 1 1 24 24 HIS HE1 H 1 7.89 0.01 . 1 . . . . . . . . 2329 1 161 . 1 1 25 25 LYS H H 1 7.82 0.01 . 1 . . . . . . . . 2329 1 162 . 1 1 25 25 LYS HA H 1 4.21 0.01 . 1 . . . . . . . . 2329 1 163 . 1 1 25 25 LYS HB2 H 1 1.82 0.01 . 2 . . . . . . . . 2329 1 164 . 1 1 25 25 LYS HB3 H 1 1.75 0.01 . 2 . . . . . . . . 2329 1 165 . 1 1 25 25 LYS HG2 H 1 1.37 0.01 . 1 . . . . . . . . 2329 1 166 . 1 1 25 25 LYS HG3 H 1 1.37 0.01 . 1 . . . . . . . . 2329 1 167 . 1 1 25 25 LYS HD2 H 1 1.61 0.01 . 1 . . . . . . . . 2329 1 168 . 1 1 25 25 LYS HD3 H 1 1.61 0.01 . 1 . . . . . . . . 2329 1 169 . 1 1 25 25 LYS HE2 H 1 2.92 0.01 . 1 . . . . . . . . 2329 1 170 . 1 1 25 25 LYS HE3 H 1 2.92 0.01 . 1 . . . . . . . . 2329 1 171 . 1 1 25 25 LYS HZ1 H 1 7.57 0.01 . 1 . . . . . . . . 2329 1 172 . 1 1 25 25 LYS HZ2 H 1 7.57 0.01 . 1 . . . . . . . . 2329 1 173 . 1 1 25 25 LYS HZ3 H 1 7.57 0.01 . 1 . . . . . . . . 2329 1 stop_ save_