################################### # 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_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4684 _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 . 4684 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 LYS HA H 1 4.38 0.03 . 1 . . . . . . . . 4684 1 2 . 1 1 1 1 LYS HB2 H 1 1.75 0.03 . 2 . . . . . . . . 4684 1 3 . 1 1 1 1 LYS HB3 H 1 1.84 0.03 . 2 . . . . . . . . 4684 1 4 . 1 1 1 1 LYS HG2 H 1 1.47 0.03 . 1 . . . . . . . . 4684 1 5 . 1 1 1 1 LYS HG3 H 1 1.47 0.03 . 1 . . . . . . . . 4684 1 6 . 1 1 1 1 LYS HD2 H 1 1.71 0.03 . 1 . . . . . . . . 4684 1 7 . 1 1 1 1 LYS HD3 H 1 1.71 0.03 . 1 . . . . . . . . 4684 1 8 . 1 1 1 1 LYS HE2 H 1 3.01 0.03 . 1 . . . . . . . . 4684 1 9 . 1 1 1 1 LYS HE3 H 1 3.01 0.03 . 1 . . . . . . . . 4684 1 10 . 1 1 2 2 LYS HA H 1 4.46 0.03 . 1 . . . . . . . . 4684 1 11 . 1 1 2 2 LYS HB2 H 1 1.79 0.03 . 2 . . . . . . . . 4684 1 12 . 1 1 2 2 LYS HB3 H 1 1.88 0.03 . 2 . . . . . . . . 4684 1 13 . 1 1 2 2 LYS HG2 H 1 1.51 0.03 . 1 . . . . . . . . 4684 1 14 . 1 1 2 2 LYS HG3 H 1 1.51 0.03 . 1 . . . . . . . . 4684 1 15 . 1 1 2 2 LYS HD2 H 1 1.72 0.03 . 1 . . . . . . . . 4684 1 16 . 1 1 2 2 LYS HD3 H 1 1.72 0.03 . 1 . . . . . . . . 4684 1 17 . 1 1 2 2 LYS HE2 H 1 3.03 0.03 . 1 . . . . . . . . 4684 1 18 . 1 1 2 2 LYS HE3 H 1 3.03 0.03 . 1 . . . . . . . . 4684 1 19 . 1 1 3 3 SER HA H 1 4.61 0.03 . 1 . . . . . . . . 4684 1 20 . 1 1 3 3 SER HB2 H 1 3.75 0.03 . 2 . . . . . . . . 4684 1 21 . 1 1 3 3 SER HB3 H 1 4.05 0.03 . 2 . . . . . . . . 4684 1 22 . 1 1 4 4 CYS H H 1 8.22 0.03 . 1 . . . . . . . . 4684 1 23 . 1 1 4 4 CYS HA H 1 4.51 0.03 . 1 . . . . . . . . 4684 1 24 . 1 1 4 4 CYS HB2 H 1 3.25 0.03 . 2 . . . . . . . . 4684 1 25 . 1 1 4 4 CYS HB3 H 1 3.27 0.03 . 2 . . . . . . . . 4684 1 26 . 1 1 5 5 CYS H H 1 8.37 0.03 . 1 . . . . . . . . 4684 1 27 . 1 1 5 5 CYS HA H 1 5.08 0.03 . 1 . . . . . . . . 4684 1 28 . 1 1 5 5 CYS HB2 H 1 3.55 0.03 . 2 . . . . . . . . 4684 1 29 . 1 1 5 5 CYS HB3 H 1 3.62 0.03 . 2 . . . . . . . . 4684 1 30 . 1 1 6 6 SER HA H 1 4.46 0.03 . 1 . . . . . . . . 4684 1 31 . 1 1 6 6 SER HB2 H 1 3.88 0.03 . 2 . . . . . . . . 4684 1 32 . 1 1 6 6 SER HB3 H 1 4.00 0.03 . 2 . . . . . . . . 4684 1 33 . 1 1 7 7 CYS H H 1 8.54 0.03 . 1 . . . . . . . . 4684 1 34 . 1 1 7 7 CYS HA H 1 4.51 0.03 . 1 . . . . . . . . 4684 1 35 . 1 1 7 7 CYS HB2 H 1 2.77 0.03 . 2 . . . . . . . . 4684 1 36 . 1 1 7 7 CYS HB3 H 1 3.18 0.03 . 2 . . . . . . . . 4684 1 37 . 1 1 8 8 CYS H H 1 7.20 0.03 . 1 . . . . . . . . 4684 1 38 . 1 1 8 8 CYS HA H 1 5.16 0.03 . 1 . . . . . . . . 4684 1 39 . 1 1 8 8 CYS HB2 H 1 3.06 0.03 . 1 . . . . . . . . 4684 1 40 . 1 1 8 8 CYS HB3 H 1 3.06 0.03 . 1 . . . . . . . . 4684 1 41 . 1 1 9 9 PRO HA H 1 4.91 0.03 . 1 . . . . . . . . 4684 1 42 . 1 1 9 9 PRO HB2 H 1 2.02 0.03 . 3 . . . . . . . . 4684 1 43 . 1 1 9 9 PRO HB3 H 1 2.39 0.03 . 3 . . . . . . . . 4684 1 44 . 1 1 9 9 PRO HG2 H 1 1.95 0.03 . 3 . . . . . . . . 4684 1 45 . 1 1 9 9 PRO HG3 H 1 2.11 0.03 . 3 . . . . . . . . 4684 1 46 . 1 1 9 9 PRO HD2 H 1 3.80 0.03 . 3 . . . . . . . . 4684 1 47 . 1 1 9 9 PRO HD3 H 1 3.88 0.03 . 3 . . . . . . . . 4684 1 48 . 1 1 10 10 PRO HA H 1 4.39 0.03 . 3 . . . . . . . . 4684 1 49 . 1 1 10 10 PRO HB2 H 1 1.84 0.03 . 3 . . . . . . . . 4684 1 50 . 1 1 10 10 PRO HB3 H 1 2.16 0.03 . 3 . . . . . . . . 4684 1 51 . 1 1 10 10 PRO HG2 H 1 2.00 0.03 . 3 . . . . . . . . 4684 1 52 . 1 1 10 10 PRO HG3 H 1 2.17 0.03 . 3 . . . . . . . . 4684 1 53 . 1 1 10 10 PRO HD2 H 1 3.69 0.03 . 3 . . . . . . . . 4684 1 54 . 1 1 10 10 PRO HD3 H 1 3.91 0.03 . 3 . . . . . . . . 4684 1 55 . 1 1 11 11 GLY HA2 H 1 3.71 0.03 . 2 . . . . . . . . 4684 1 56 . 1 1 11 11 GLY HA3 H 1 4.03 0.03 . 2 . . . . . . . . 4684 1 57 . 1 1 12 12 CYS H H 1 7.00 0.03 . 1 . . . . . . . . 4684 1 58 . 1 1 12 12 CYS HA H 1 4.08 0.03 . 1 . . . . . . . . 4684 1 59 . 1 1 12 12 CYS HB2 H 1 3.17 0.03 . 1 . . . . . . . . 4684 1 60 . 1 1 12 12 CYS HB3 H 1 3.17 0.03 . 1 . . . . . . . . 4684 1 61 . 1 1 13 13 ALA H H 1 9.38 0.03 . 1 . . . . . . . . 4684 1 62 . 1 1 13 13 ALA HA H 1 4.16 0.03 . 1 . . . . . . . . 4684 1 63 . 1 1 13 13 ALA HB1 H 1 1.57 0.03 . 1 . . . . . . . . 4684 1 64 . 1 1 13 13 ALA HB2 H 1 1.57 0.03 . 1 . . . . . . . . 4684 1 65 . 1 1 13 13 ALA HB3 H 1 1.57 0.03 . 1 . . . . . . . . 4684 1 66 . 1 1 14 14 LYS H H 1 8.34 0.03 . 1 . . . . . . . . 4684 1 67 . 1 1 14 14 LYS HA H 1 4.23 0.03 . 1 . . . . . . . . 4684 1 68 . 1 1 14 14 LYS HB2 H 1 2.09 0.03 . 1 . . . . . . . . 4684 1 69 . 1 1 14 14 LYS HB3 H 1 2.09 0.03 . 1 . . . . . . . . 4684 1 70 . 1 1 14 14 LYS HG2 H 1 1.56 0.03 . 1 . . . . . . . . 4684 1 71 . 1 1 14 14 LYS HG3 H 1 1.56 0.03 . 1 . . . . . . . . 4684 1 72 . 1 1 14 14 LYS HD2 H 1 1.72 0.03 . 1 . . . . . . . . 4684 1 73 . 1 1 14 14 LYS HD3 H 1 1.72 0.03 . 1 . . . . . . . . 4684 1 74 . 1 1 14 14 LYS HE2 H 1 3.06 0.03 . 1 . . . . . . . . 4684 1 75 . 1 1 14 14 LYS HE3 H 1 3.06 0.03 . 1 . . . . . . . . 4684 1 76 . 1 1 15 15 CYS H H 1 7.56 0.03 . 1 . . . . . . . . 4684 1 77 . 1 1 15 15 CYS HA H 1 4.67 0.03 . 1 . . . . . . . . 4684 1 78 . 1 1 15 15 CYS HB2 H 1 2.62 0.03 . 2 . . . . . . . . 4684 1 79 . 1 1 15 15 CYS HB3 H 1 3.77 0.03 . 2 . . . . . . . . 4684 1 80 . 1 1 16 16 ALA H H 1 7.11 0.03 . 1 . . . . . . . . 4684 1 81 . 1 1 16 16 ALA HA H 1 4.14 0.03 . 1 . . . . . . . . 4684 1 82 . 1 1 16 16 ALA HB1 H 1 1.52 0.03 . 1 . . . . . . . . 4684 1 83 . 1 1 16 16 ALA HB2 H 1 1.52 0.03 . 1 . . . . . . . . 4684 1 84 . 1 1 16 16 ALA HB3 H 1 1.52 0.03 . 1 . . . . . . . . 4684 1 85 . 1 1 17 17 GLN H H 1 8.16 0.03 . 1 . . . . . . . . 4684 1 86 . 1 1 17 17 GLN HA H 1 4.58 0.03 . 1 . . . . . . . . 4684 1 87 . 1 1 17 17 GLN HB2 H 1 1.99 0.03 . 2 . . . . . . . . 4684 1 88 . 1 1 17 17 GLN HB3 H 1 2.43 0.03 . 2 . . . . . . . . 4684 1 89 . 1 1 17 17 GLN HG2 H 1 2.39 0.03 . 1 . . . . . . . . 4684 1 90 . 1 1 17 17 GLN HG3 H 1 2.39 0.03 . 1 . . . . . . . . 4684 1 91 . 1 1 17 17 GLN HE21 H 1 6.88 0.03 . 2 . . . . . . . . 4684 1 92 . 1 1 17 17 GLN HE22 H 1 7.56 0.03 . 2 . . . . . . . . 4684 1 93 . 1 1 18 18 GLY H H 1 7.38 0.03 . 1 . . . . . . . . 4684 1 94 . 1 1 18 18 GLY HA2 H 1 3.61 0.03 . 2 . . . . . . . . 4684 1 95 . 1 1 18 18 GLY HA3 H 1 4.40 0.03 . 2 . . . . . . . . 4684 1 96 . 1 1 19 19 CYS HA H 1 4.36 0.03 . 1 . . . . . . . . 4684 1 97 . 1 1 19 19 CYS HB2 H 1 2.93 0.03 . 2 . . . . . . . . 4684 1 98 . 1 1 19 19 CYS HB3 H 1 3.00 0.03 . 2 . . . . . . . . 4684 1 99 . 1 1 20 20 ILE H H 1 7.21 0.03 . 1 . . . . . . . . 4684 1 100 . 1 1 20 20 ILE HA H 1 4.73 0.03 . 1 . . . . . . . . 4684 1 101 . 1 1 20 20 ILE HB H 1 2.27 0.03 . 1 . . . . . . . . 4684 1 102 . 1 1 20 20 ILE HG12 H 1 1.03 0.03 . 2 . . . . . . . . 4684 1 103 . 1 1 20 20 ILE HG13 H 1 1.06 0.03 . 2 . . . . . . . . 4684 1 104 . 1 1 20 20 ILE HG21 H 1 0.96 0.03 . 1 . . . . . . . . 4684 1 105 . 1 1 20 20 ILE HG22 H 1 0.96 0.03 . 1 . . . . . . . . 4684 1 106 . 1 1 20 20 ILE HG23 H 1 0.96 0.03 . 1 . . . . . . . . 4684 1 107 . 1 1 20 20 ILE HD11 H 1 0.96 0.03 . 1 . . . . . . . . 4684 1 108 . 1 1 20 20 ILE HD12 H 1 0.96 0.03 . 1 . . . . . . . . 4684 1 109 . 1 1 20 20 ILE HD13 H 1 0.96 0.03 . 1 . . . . . . . . 4684 1 110 . 1 1 21 21 CYS H H 1 9.12 0.03 . 1 . . . . . . . . 4684 1 111 . 1 1 21 21 CYS HA H 1 4.45 0.03 . 1 . . . . . . . . 4684 1 112 . 1 1 21 21 CYS HB2 H 1 2.65 0.03 . 2 . . . . . . . . 4684 1 113 . 1 1 21 21 CYS HB3 H 1 3.13 0.03 . 2 . . . . . . . . 4684 1 114 . 1 1 22 22 LYS H H 1 8.53 0.03 . 1 . . . . . . . . 4684 1 115 . 1 1 22 22 LYS HA H 1 4.32 0.03 . 1 . . . . . . . . 4684 1 116 . 1 1 22 22 LYS HB2 H 1 1.84 0.03 . 1 . . . . . . . . 4684 1 117 . 1 1 22 22 LYS HB3 H 1 1.84 0.03 . 1 . . . . . . . . 4684 1 118 . 1 1 22 22 LYS HG2 H 1 1.51 0.03 . 2 . . . . . . . . 4684 1 119 . 1 1 22 22 LYS HG3 H 1 1.72 0.03 . 2 . . . . . . . . 4684 1 120 . 1 1 22 22 LYS HD2 H 1 1.72 0.03 . 1 . . . . . . . . 4684 1 121 . 1 1 22 22 LYS HD3 H 1 1.72 0.03 . 1 . . . . . . . . 4684 1 122 . 1 1 22 22 LYS HE2 H 1 3.03 0.03 . 1 . . . . . . . . 4684 1 123 . 1 1 22 22 LYS HE3 H 1 3.03 0.03 . 1 . . . . . . . . 4684 1 124 . 1 1 23 23 GLY HA2 H 1 3.89 0.03 . 2 . . . . . . . . 4684 1 125 . 1 1 23 23 GLY HA3 H 1 4.09 0.03 . 2 . . . . . . . . 4684 1 126 . 1 1 24 24 ALA HA H 1 4.49 0.03 . 1 . . . . . . . . 4684 1 127 . 1 1 24 24 ALA HB1 H 1 1.46 0.03 . 1 . . . . . . . . 4684 1 128 . 1 1 24 24 ALA HB2 H 1 1.46 0.03 . 1 . . . . . . . . 4684 1 129 . 1 1 24 24 ALA HB3 H 1 1.46 0.03 . 1 . . . . . . . . 4684 1 130 . 1 1 25 25 SER H H 1 8.18 0.03 . 1 . . . . . . . . 4684 1 131 . 1 1 25 25 SER HA H 1 4.64 0.03 . 1 . . . . . . . . 4684 1 132 . 1 1 25 25 SER HB2 H 1 3.88 0.03 . 1 . . . . . . . . 4684 1 133 . 1 1 25 25 SER HB3 H 1 3.92 0.03 . 1 . . . . . . . . 4684 1 134 . 1 1 26 26 ASP H H 1 8.55 0.03 . 1 . . . . . . . . 4684 1 135 . 1 1 26 26 ASP HA H 1 4.40 0.03 . 1 . . . . . . . . 4684 1 136 . 1 1 26 26 ASP HB2 H 1 2.72 0.03 . 2 . . . . . . . . 4684 1 137 . 1 1 26 26 ASP HB3 H 1 2.77 0.03 . 2 . . . . . . . . 4684 1 138 . 1 1 27 27 LYS H H 1 7.87 0.03 . 1 . . . . . . . . 4684 1 139 . 1 1 27 27 LYS HA H 1 4.73 0.03 . 1 . . . . . . . . 4684 1 140 . 1 1 27 27 LYS HB2 H 1 1.75 0.03 . 2 . . . . . . . . 4684 1 141 . 1 1 27 27 LYS HB3 H 1 1.82 0.03 . 2 . . . . . . . . 4684 1 142 . 1 1 27 27 LYS HG2 H 1 1.44 0.03 . 1 . . . . . . . . 4684 1 143 . 1 1 27 27 LYS HG3 H 1 1.44 0.03 . 1 . . . . . . . . 4684 1 144 . 1 1 27 27 LYS HD2 H 1 1.71 0.03 . 1 . . . . . . . . 4684 1 145 . 1 1 27 27 LYS HD3 H 1 1.71 0.03 . 1 . . . . . . . . 4684 1 146 . 1 1 27 27 LYS HE2 H 1 3.04 0.03 . 1 . . . . . . . . 4684 1 147 . 1 1 27 27 LYS HE3 H 1 3.04 0.03 . 1 . . . . . . . . 4684 1 148 . 1 1 28 28 CYS H H 1 8.50 0.03 . 1 . . . . . . . . 4684 1 149 . 1 1 28 28 CYS HA H 1 5.20 0.03 . 1 . . . . . . . . 4684 1 150 . 1 1 28 28 CYS HB2 H 1 3.60 0.03 . 1 . . . . . . . . 4684 1 151 . 1 1 28 28 CYS HB3 H 1 3.60 0.03 . 1 . . . . . . . . 4684 1 152 . 1 1 29 29 SER HA H 1 4.68 0.03 . 1 . . . . . . . . 4684 1 153 . 1 1 29 29 SER HB2 H 1 3.91 0.03 . 2 . . . . . . . . 4684 1 154 . 1 1 29 29 SER HB3 H 1 3.98 0.03 . 2 . . . . . . . . 4684 1 155 . 1 1 30 30 CYS H H 1 8.39 0.03 . 1 . . . . . . . . 4684 1 156 . 1 1 30 30 CYS HA H 1 4.60 0.03 . 1 . . . . . . . . 4684 1 157 . 1 1 30 30 CYS HB2 H 1 3.24 0.03 . 2 . . . . . . . . 4684 1 158 . 1 1 30 30 CYS HB3 H 1 3.31 0.03 . 2 . . . . . . . . 4684 1 159 . 1 1 31 31 CYS H H 1 7.71 0.03 . 1 . . . . . . . . 4684 1 160 . 1 1 31 31 CYS HA H 1 4.75 0.03 . 1 . . . . . . . . 4684 1 161 . 1 1 31 31 CYS HB2 H 1 2.69 0.03 . 2 . . . . . . . . 4684 1 162 . 1 1 31 31 CYS HB3 H 1 2.83 0.03 . 2 . . . . . . . . 4684 1 163 . 1 1 32 32 ALA H H 1 7.14 0.03 . 1 . . . . . . . . 4684 1 164 . 1 1 32 32 ALA HA H 1 4.14 0.03 . 1 . . . . . . . . 4684 1 165 . 1 1 32 32 ALA HB1 H 1 1.42 0.03 . 1 . . . . . . . . 4684 1 166 . 1 1 32 32 ALA HB2 H 1 1.42 0.03 . 1 . . . . . . . . 4684 1 167 . 1 1 32 32 ALA HB3 H 1 1.42 0.03 . 1 . . . . . . . . 4684 1 stop_ save_