################################### # 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_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts _Assigned_chem_shift_list.Entry_ID 4723 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 . 4723 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 GLN H H 1 7.97 0.01 . 1 . . . . . . . . 4723 1 2 . 1 1 1 1 GLN HA H 1 4.39 0.01 . 1 . . . . . . . . 4723 1 3 . 1 1 1 1 GLN HB2 H 1 2.02 0.01 . 1 . . . . . . . . 4723 1 4 . 1 1 1 1 GLN HB3 H 1 1.91 0.01 . 1 . . . . . . . . 4723 1 5 . 1 1 1 1 GLN HG2 H 1 2.30 0.01 . 1 . . . . . . . . 4723 1 6 . 1 1 1 1 GLN HG3 H 1 2.30 0.01 . 1 . . . . . . . . 4723 1 7 . 1 1 1 1 GLN HE21 H 1 7.44 0.01 . 1 . . . . . . . . 4723 1 8 . 1 1 1 1 GLN HE22 H 1 6.64 0.01 . 1 . . . . . . . . 4723 1 9 . 1 1 1 1 GLN CA C 13 56.6 0.1 . 1 . . . . . . . . 4723 1 10 . 1 1 1 1 GLN CB C 13 31.2 0.1 . 1 . . . . . . . . 4723 1 11 . 1 1 1 1 GLN CG C 13 34.9 0.1 . 1 . . . . . . . . 4723 1 12 . 1 1 2 2 ALA H H 1 8.19 0.01 . 1 . . . . . . . . 4723 1 13 . 1 1 2 2 ALA HA H 1 4.62 0.01 . 1 . . . . . . . . 4723 1 14 . 1 1 2 2 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 4723 1 15 . 1 1 2 2 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 4723 1 16 . 1 1 2 2 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 4723 1 17 . 1 1 2 2 ALA CA C 13 51.9 0.1 . 1 . . . . . . . . 4723 1 18 . 1 1 2 2 ALA CB C 13 19.0 0.1 . 1 . . . . . . . . 4723 1 19 . 1 1 3 3 PRO HA H 1 4.44 0.01 . 1 . . . . . . . . 4723 1 20 . 1 1 3 3 PRO HB2 H 1 2.28 0.01 . 1 . . . . . . . . 4723 1 21 . 1 1 3 3 PRO HB3 H 1 1.82 0.01 . 1 . . . . . . . . 4723 1 22 . 1 1 3 3 PRO HG2 H 1 2.07 0.01 . 1 . . . . . . . . 4723 1 23 . 1 1 3 3 PRO HG3 H 1 2.07 0.01 . 1 . . . . . . . . 4723 1 24 . 1 1 3 3 PRO HD2 H 1 3.81 0.01 . 1 . . . . . . . . 4723 1 25 . 1 1 3 3 PRO HD3 H 1 3.66 0.01 . 1 . . . . . . . . 4723 1 26 . 1 1 3 3 PRO CA C 13 64.5 0.1 . 1 . . . . . . . . 4723 1 27 . 1 1 3 3 PRO CB C 13 32.8 0.1 . 1 . . . . . . . . 4723 1 28 . 1 1 3 3 PRO CG C 13 28.4 0.1 . 1 . . . . . . . . 4723 1 29 . 1 1 3 3 PRO CD C 13 51.3 0.1 . 1 . . . . . . . . 4723 1 30 . 1 1 4 4 ALA H H 1 8.10 0.01 . 1 . . . . . . . . 4723 1 31 . 1 1 4 4 ALA HA H 1 4.39 0.01 . 1 . . . . . . . . 4723 1 32 . 1 1 4 4 ALA HB1 H 1 1.46 0.01 . 1 . . . . . . . . 4723 1 33 . 1 1 4 4 ALA HB2 H 1 1.46 0.01 . 1 . . . . . . . . 4723 1 34 . 1 1 4 4 ALA HB3 H 1 1.46 0.01 . 1 . . . . . . . . 4723 1 35 . 1 1 4 4 ALA CA C 13 53.9 0.1 . 1 . . . . . . . . 4723 1 36 . 1 1 4 4 ALA CB C 13 19.8 0.1 . 1 . . . . . . . . 4723 1 37 . 1 1 5 5 TYR H H 1 7.83 0.01 . 1 . . . . . . . . 4723 1 38 . 1 1 5 5 TYR HA H 1 4.45 0.01 . 1 . . . . . . . . 4723 1 39 . 1 1 5 5 TYR HB2 H 1 3.12 0.01 . 1 . . . . . . . . 4723 1 40 . 1 1 5 5 TYR HB3 H 1 3.12 0.01 . 1 . . . . . . . . 4723 1 41 . 1 1 5 5 TYR HD1 H 1 7.15 0.01 . 1 . . . . . . . . 4723 1 42 . 1 1 5 5 TYR HD2 H 1 7.15 0.01 . 1 . . . . . . . . 4723 1 43 . 1 1 5 5 TYR HE1 H 1 6.87 0.01 . 1 . . . . . . . . 4723 1 44 . 1 1 5 5 TYR HE2 H 1 6.87 0.01 . 1 . . . . . . . . 4723 1 45 . 1 1 5 5 TYR CA C 13 60.6 0.1 . 1 . . . . . . . . 4723 1 46 . 1 1 5 5 TYR CB C 13 39.3 0.1 . 1 . . . . . . . . 4723 1 47 . 1 1 5 5 TYR CD1 C 13 134.2 0.1 . 1 . . . . . . . . 4723 1 48 . 1 1 5 5 TYR CD2 C 13 134.2 0.1 . 1 . . . . . . . . 4723 1 49 . 1 1 5 5 TYR CE1 C 13 119.4 0.1 . 1 . . . . . . . . 4723 1 50 . 1 1 5 5 TYR CE2 C 13 119.4 0.1 . 1 . . . . . . . . 4723 1 51 . 1 1 6 6 GLU H H 1 8.52 0.01 . 1 . . . . . . . . 4723 1 52 . 1 1 6 6 GLU HA H 1 4.13 0.01 . 1 . . . . . . . . 4723 1 53 . 1 1 6 6 GLU HB2 H 1 2.08 0.01 . 1 . . . . . . . . 4723 1 54 . 1 1 6 6 GLU HB3 H 1 2.08 0.01 . 1 . . . . . . . . 4723 1 55 . 1 1 6 6 GLU HG2 H 1 2.38 0.01 . 1 . . . . . . . . 4723 1 56 . 1 1 6 6 GLU HG3 H 1 2.38 0.01 . 1 . . . . . . . . 4723 1 57 . 1 1 6 6 GLU CA C 13 60.0 0.1 . 1 . . . . . . . . 4723 1 58 . 1 1 6 6 GLU CB C 13 30.6 0.1 . 1 . . . . . . . . 4723 1 59 . 1 1 6 6 GLU CG C 13 37.4 0.1 . 1 . . . . . . . . 4723 1 60 . 1 1 7 7 GLU H H 1 8.17 0.01 . 1 . . . . . . . . 4723 1 61 . 1 1 7 7 GLU HA H 1 4.20 0.01 . 1 . . . . . . . . 4723 1 62 . 1 1 7 7 GLU HB2 H 1 2.16 0.01 . 1 . . . . . . . . 4723 1 63 . 1 1 7 7 GLU HB3 H 1 2.16 0.01 . 1 . . . . . . . . 4723 1 64 . 1 1 7 7 GLU HG2 H 1 2.40 0.01 . 1 . . . . . . . . 4723 1 65 . 1 1 7 7 GLU HG3 H 1 2.40 0.01 . 1 . . . . . . . . 4723 1 66 . 1 1 7 7 GLU CA C 13 59.9 0.1 . 1 . . . . . . . . 4723 1 67 . 1 1 7 7 GLU CB C 13 30.8 0.1 . 1 . . . . . . . . 4723 1 68 . 1 1 7 7 GLU CG C 13 37.6 0.1 . 1 . . . . . . . . 4723 1 69 . 1 1 8 8 ALA H H 1 8.01 0.01 . 1 . . . . . . . . 4723 1 70 . 1 1 8 8 ALA HA H 1 4.22 0.01 . 1 . . . . . . . . 4723 1 71 . 1 1 8 8 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . 4723 1 72 . 1 1 8 8 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . 4723 1 73 . 1 1 8 8 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . 4723 1 74 . 1 1 8 8 ALA CA C 13 55.7 0.1 . 1 . . . . . . . . 4723 1 75 . 1 1 8 8 ALA CB C 13 19.0 0.1 . 1 . . . . . . . . 4723 1 76 . 1 1 9 9 ALA H H 1 8.13 0.01 . 1 . . . . . . . . 4723 1 77 . 1 1 9 9 ALA HA H 1 4.09 0.01 . 1 . . . . . . . . 4723 1 78 . 1 1 9 9 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . 4723 1 79 . 1 1 9 9 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . 4723 1 80 . 1 1 9 9 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4723 1 81 . 1 1 9 9 ALA CA C 13 56.2 0.1 . 1 . . . . . . . . 4723 1 82 . 1 1 9 9 ALA CB C 13 18.9 0.1 . 1 . . . . . . . . 4723 1 83 . 1 1 10 10 GLU H H 1 8.01 0.01 . 1 . . . . . . . . 4723 1 84 . 1 1 10 10 GLU HA H 1 4.09 0.01 . 1 . . . . . . . . 4723 1 85 . 1 1 10 10 GLU HB2 H 1 2.20 0.01 . 1 . . . . . . . . 4723 1 86 . 1 1 10 10 GLU HB3 H 1 2.20 0.01 . 1 . . . . . . . . 4723 1 87 . 1 1 10 10 GLU HG2 H 1 2.48 0.01 . 1 . . . . . . . . 4723 1 88 . 1 1 10 10 GLU HG3 H 1 2.35 0.01 . 1 . . . . . . . . 4723 1 89 . 1 1 10 10 GLU CA C 13 60.3 0.1 . 1 . . . . . . . . 4723 1 90 . 1 1 10 10 GLU CB C 13 30.6 0.1 . 1 . . . . . . . . 4723 1 91 . 1 1 10 10 GLU CG C 13 37.2 0.1 . 1 . . . . . . . . 4723 1 92 . 1 1 11 11 GLU H H 1 7.97 0.01 . 1 . . . . . . . . 4723 1 93 . 1 1 11 11 GLU HA H 1 4.15 0.01 . 1 . . . . . . . . 4723 1 94 . 1 1 11 11 GLU HB2 H 1 2.19 0.01 . 1 . . . . . . . . 4723 1 95 . 1 1 11 11 GLU HB3 H 1 2.19 0.01 . 1 . . . . . . . . 4723 1 96 . 1 1 11 11 GLU HG2 H 1 2.41 0.01 . 1 . . . . . . . . 4723 1 97 . 1 1 11 11 GLU HG3 H 1 2.41 0.01 . 1 . . . . . . . . 4723 1 98 . 1 1 11 11 GLU CA C 13 60.1 0.1 . 1 . . . . . . . . 4723 1 99 . 1 1 11 11 GLU CB C 13 30.3 0.1 . 1 . . . . . . . . 4723 1 100 . 1 1 11 11 GLU CG C 13 36.6 0.1 . 1 . . . . . . . . 4723 1 101 . 1 1 12 12 LEU H H 1 8.29 0.01 . 1 . . . . . . . . 4723 1 102 . 1 1 12 12 LEU HA H 1 4.15 0.01 . 1 . . . . . . . . 4723 1 103 . 1 1 12 12 LEU HB2 H 1 1.88 0.01 . 1 . . . . . . . . 4723 1 104 . 1 1 12 12 LEU HB3 H 1 1.68 0.01 . 1 . . . . . . . . 4723 1 105 . 1 1 12 12 LEU HG H 1 1.78 0.01 . 1 . . . . . . . . 4723 1 106 . 1 1 12 12 LEU HD11 H 1 0.94 0.01 . 1 . . . . . . . . 4723 1 107 . 1 1 12 12 LEU HD12 H 1 0.94 0.01 . 1 . . . . . . . . 4723 1 108 . 1 1 12 12 LEU HD13 H 1 0.94 0.01 . 1 . . . . . . . . 4723 1 109 . 1 1 12 12 LEU HD21 H 1 0.94 0.01 . 1 . . . . . . . . 4723 1 110 . 1 1 12 12 LEU HD22 H 1 0.94 0.01 . 1 . . . . . . . . 4723 1 111 . 1 1 12 12 LEU HD23 H 1 0.94 0.01 . 1 . . . . . . . . 4723 1 112 . 1 1 12 12 LEU CA C 13 59.0 0.1 . 1 . . . . . . . . 4723 1 113 . 1 1 12 12 LEU CB C 13 42.8 0.1 . 1 . . . . . . . . 4723 1 114 . 1 1 12 12 LEU CG C 13 28.1 0.1 . 1 . . . . . . . . 4723 1 115 . 1 1 12 12 LEU CD1 C 13 25.1 0.1 . 1 . . . . . . . . 4723 1 116 . 1 1 12 12 LEU CD2 C 13 24.1 0.1 . 1 . . . . . . . . 4723 1 117 . 1 1 13 13 ALA H H 1 8.12 0.01 . 1 . . . . . . . . 4723 1 118 . 1 1 13 13 ALA HA H 1 4.18 0.01 . 1 . . . . . . . . 4723 1 119 . 1 1 13 13 ALA HB1 H 1 1.57 0.01 . 1 . . . . . . . . 4723 1 120 . 1 1 13 13 ALA HB2 H 1 1.57 0.01 . 1 . . . . . . . . 4723 1 121 . 1 1 13 13 ALA HB3 H 1 1.57 0.01 . 1 . . . . . . . . 4723 1 122 . 1 1 13 13 ALA CA C 13 55.7 0.1 . 1 . . . . . . . . 4723 1 123 . 1 1 13 13 ALA CB C 13 19.1 0.1 . 1 . . . . . . . . 4723 1 124 . 1 1 14 14 LYS H H 1 7.85 0.01 . 1 . . . . . . . . 4723 1 125 . 1 1 14 14 LYS HA H 1 4.24 0.01 . 1 . . . . . . . . 4723 1 126 . 1 1 14 14 LYS HB2 H 1 2.00 0.01 . 1 . . . . . . . . 4723 1 127 . 1 1 14 14 LYS HB3 H 1 2.00 0.01 . 1 . . . . . . . . 4723 1 128 . 1 1 14 14 LYS HG2 H 1 1.57 0.01 . 1 . . . . . . . . 4723 1 129 . 1 1 14 14 LYS HG3 H 1 1.57 0.01 . 1 . . . . . . . . 4723 1 130 . 1 1 14 14 LYS HD2 H 1 1.77 0.01 . 1 . . . . . . . . 4723 1 131 . 1 1 14 14 LYS HD3 H 1 1.77 0.01 . 1 . . . . . . . . 4723 1 132 . 1 1 14 14 LYS HE2 H 1 3.01 0.01 . 1 . . . . . . . . 4723 1 133 . 1 1 14 14 LYS HE3 H 1 3.01 0.01 . 1 . . . . . . . . 4723 1 134 . 1 1 14 14 LYS CA C 13 59.1 0.1 . 1 . . . . . . . . 4723 1 135 . 1 1 14 14 LYS CB C 13 34.0 0.1 . 1 . . . . . . . . 4723 1 136 . 1 1 14 14 LYS CG C 13 26.5 0.1 . 1 . . . . . . . . 4723 1 137 . 1 1 14 14 LYS CD C 13 30.6 0.1 . 1 . . . . . . . . 4723 1 138 . 1 1 14 14 LYS CE C 13 43.4 0.1 . 1 . . . . . . . . 4723 1 139 . 1 1 15 15 SER H H 1 7.87 0.01 . 1 . . . . . . . . 4723 1 140 . 1 1 15 15 SER HA H 1 4.43 0.01 . 1 . . . . . . . . 4723 1 141 . 1 1 15 15 SER HB2 H 1 4.06 0.01 . 1 . . . . . . . . 4723 1 142 . 1 1 15 15 SER HB3 H 1 4.06 0.01 . 1 . . . . . . . . 4723 1 143 . 1 1 15 15 SER CA C 13 60.6 0.1 . 1 . . . . . . . . 4723 1 144 . 1 1 15 15 SER CB C 13 65.2 0.1 . 1 . . . . . . . . 4723 1 stop_ save_