################################### # 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 5034 _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 $sample_1 . 5034 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 2 2 ASN HA H 1 4.77 . . 1 . . . . . . . . 5034 1 2 . 1 1 2 2 ASN HB2 H 1 2.97 . . 2 . . . . . . . . 5034 1 3 . 1 1 2 2 ASN HB3 H 1 2.87 . . 2 . . . . . . . . 5034 1 4 . 1 1 2 2 ASN HD21 H 1 7.80 . . 2 . . . . . . . . 5034 1 5 . 1 1 2 2 ASN HD22 H 1 6.93 . . 2 . . . . . . . . 5034 1 6 . 1 1 3 3 LEU H H 1 8.45 . . 1 . . . . . . . . 5034 1 7 . 1 1 3 3 LEU HA H 1 4.18 . . 1 . . . . . . . . 5034 1 8 . 1 1 3 3 LEU HB2 H 1 1.64 . . 1 . . . . . . . . 5034 1 9 . 1 1 3 3 LEU HB3 H 1 1.64 . . 1 . . . . . . . . 5034 1 10 . 1 1 3 3 LEU HG H 1 1.64 . . 1 . . . . . . . . 5034 1 11 . 1 1 3 3 LEU HD11 H 1 0.91 . . 2 . . . . . . . . 5034 1 12 . 1 1 3 3 LEU HD12 H 1 0.91 . . 2 . . . . . . . . 5034 1 13 . 1 1 3 3 LEU HD13 H 1 0.91 . . 2 . . . . . . . . 5034 1 14 . 1 1 3 3 LEU HD21 H 1 0.83 . . 2 . . . . . . . . 5034 1 15 . 1 1 3 3 LEU HD22 H 1 0.83 . . 2 . . . . . . . . 5034 1 16 . 1 1 3 3 LEU HD23 H 1 0.83 . . 2 . . . . . . . . 5034 1 17 . 1 1 4 4 ARG H H 1 8.37 . . 1 . . . . . . . . 5034 1 18 . 1 1 4 4 ARG HA H 1 4.03 . . 1 . . . . . . . . 5034 1 19 . 1 1 4 4 ARG HB2 H 1 1.91 . . 1 . . . . . . . . 5034 1 20 . 1 1 4 4 ARG HB3 H 1 1.91 . . 1 . . . . . . . . 5034 1 21 . 1 1 4 4 ARG HG2 H 1 1.72 . . 2 . . . . . . . . 5034 1 22 . 1 1 4 4 ARG HG3 H 1 1.58 . . 2 . . . . . . . . 5034 1 23 . 1 1 4 4 ARG HD2 H 1 3.19 . . 1 . . . . . . . . 5034 1 24 . 1 1 4 4 ARG HD3 H 1 3.19 . . 1 . . . . . . . . 5034 1 25 . 1 1 5 5 ARG H H 1 7.86 . . 1 . . . . . . . . 5034 1 26 . 1 1 5 5 ARG HA H 1 4.00 . . 1 . . . . . . . . 5034 1 27 . 1 1 5 5 ARG HB2 H 1 1.88 . . 1 . . . . . . . . 5034 1 28 . 1 1 5 5 ARG HB3 H 1 1.88 . . 1 . . . . . . . . 5034 1 29 . 1 1 5 5 ARG HG2 H 1 1.72 . . 2 . . . . . . . . 5034 1 30 . 1 1 5 5 ARG HG3 H 1 1.58 . . 2 . . . . . . . . 5034 1 31 . 1 1 5 5 ARG HD2 H 1 3.19 . . 1 . . . . . . . . 5034 1 32 . 1 1 5 5 ARG HD3 H 1 3.19 . . 1 . . . . . . . . 5034 1 33 . 1 1 6 6 ILE H H 1 7.87 . . 1 . . . . . . . . 5034 1 34 . 1 1 6 6 ILE HA H 1 3.79 . . 1 . . . . . . . . 5034 1 35 . 1 1 6 6 ILE HB H 1 1.84 . . 1 . . . . . . . . 5034 1 36 . 1 1 6 6 ILE HG21 H 1 0.91 . . 1 . . . . . . . . 5034 1 37 . 1 1 6 6 ILE HG22 H 1 0.91 . . 1 . . . . . . . . 5034 1 38 . 1 1 6 6 ILE HG23 H 1 0.91 . . 1 . . . . . . . . 5034 1 39 . 1 1 6 6 ILE HG12 H 1 1.63 . . 2 . . . . . . . . 5034 1 40 . 1 1 6 6 ILE HG13 H 1 1.16 . . 2 . . . . . . . . 5034 1 41 . 1 1 6 6 ILE HD11 H 1 0.82 . . 1 . . . . . . . . 5034 1 42 . 1 1 6 6 ILE HD12 H 1 0.82 . . 1 . . . . . . . . 5034 1 43 . 1 1 6 6 ILE HD13 H 1 0.82 . . 1 . . . . . . . . 5034 1 44 . 1 1 7 7 THR H H 1 7.95 . . 1 . . . . . . . . 5034 1 45 . 1 1 7 7 THR HA H 1 3.84 . . 1 . . . . . . . . 5034 1 46 . 1 1 7 7 THR HB H 1 4.22 . . 1 . . . . . . . . 5034 1 47 . 1 1 7 7 THR HG21 H 1 1.22 . . 1 . . . . . . . . 5034 1 48 . 1 1 7 7 THR HG22 H 1 1.22 . . 1 . . . . . . . . 5034 1 49 . 1 1 7 7 THR HG23 H 1 1.22 . . 1 . . . . . . . . 5034 1 50 . 1 1 8 8 ARG H H 1 7.85 . . 1 . . . . . . . . 5034 1 51 . 1 1 8 8 ARG HA H 1 3.93 . . 1 . . . . . . . . 5034 1 52 . 1 1 8 8 ARG HB2 H 1 1.89 . . 1 . . . . . . . . 5034 1 53 . 1 1 8 8 ARG HB3 H 1 1.89 . . 1 . . . . . . . . 5034 1 54 . 1 1 8 8 ARG HG2 H 1 1.76 . . 2 . . . . . . . . 5034 1 55 . 1 1 8 8 ARG HG3 H 1 1.56 . . 2 . . . . . . . . 5034 1 56 . 1 1 8 8 ARG HD2 H 1 3.14 . . 1 . . . . . . . . 5034 1 57 . 1 1 8 8 ARG HD3 H 1 3.14 . . 1 . . . . . . . . 5034 1 58 . 1 1 9 9 LYS H H 1 7.67 . . 1 . . . . . . . . 5034 1 59 . 1 1 9 9 LYS HA H 1 4.08 . . 1 . . . . . . . . 5034 1 60 . 1 1 9 9 LYS HB2 H 1 2.01 . . 1 . . . . . . . . 5034 1 61 . 1 1 9 9 LYS HB3 H 1 2.01 . . 1 . . . . . . . . 5034 1 62 . 1 1 9 9 LYS HG2 H 1 1.56 . . 2 . . . . . . . . 5034 1 63 . 1 1 9 9 LYS HG3 H 1 1.46 . . 2 . . . . . . . . 5034 1 64 . 1 1 9 9 LYS HD2 H 1 1.67 . . 1 . . . . . . . . 5034 1 65 . 1 1 9 9 LYS HD3 H 1 1.67 . . 1 . . . . . . . . 5034 1 66 . 1 1 9 9 LYS HE2 H 1 2.89 . . 1 . . . . . . . . 5034 1 67 . 1 1 9 9 LYS HE3 H 1 2.89 . . 1 . . . . . . . . 5034 1 68 . 1 1 10 10 ILE H H 1 8.11 . . 1 . . . . . . . . 5034 1 69 . 1 1 10 10 ILE HA H 1 3.73 . . 1 . . . . . . . . 5034 1 70 . 1 1 10 10 ILE HB H 1 2.00 . . 1 . . . . . . . . 5034 1 71 . 1 1 10 10 ILE HG21 H 1 0.90 . . 1 . . . . . . . . 5034 1 72 . 1 1 10 10 ILE HG22 H 1 0.90 . . 1 . . . . . . . . 5034 1 73 . 1 1 10 10 ILE HG23 H 1 0.90 . . 1 . . . . . . . . 5034 1 74 . 1 1 10 10 ILE HG12 H 1 1.73 . . 2 . . . . . . . . 5034 1 75 . 1 1 10 10 ILE HG13 H 1 1.15 . . 2 . . . . . . . . 5034 1 76 . 1 1 10 10 ILE HD11 H 1 0.78 . . 1 . . . . . . . . 5034 1 77 . 1 1 10 10 ILE HD12 H 1 0.78 . . 1 . . . . . . . . 5034 1 78 . 1 1 10 10 ILE HD13 H 1 0.78 . . 1 . . . . . . . . 5034 1 79 . 1 1 11 11 ILE H H 1 8.25 . . 1 . . . . . . . . 5034 1 80 . 1 1 11 11 ILE HA H 1 3.68 . . 1 . . . . . . . . 5034 1 81 . 1 1 11 11 ILE HB H 1 1.89 . . 1 . . . . . . . . 5034 1 82 . 1 1 11 11 ILE HG21 H 1 0.83 . . 1 . . . . . . . . 5034 1 83 . 1 1 11 11 ILE HG22 H 1 0.83 . . 1 . . . . . . . . 5034 1 84 . 1 1 11 11 ILE HG23 H 1 0.83 . . 1 . . . . . . . . 5034 1 85 . 1 1 11 11 ILE HG12 H 1 1.69 . . 2 . . . . . . . . 5034 1 86 . 1 1 11 11 ILE HG13 H 1 1.16 . . 2 . . . . . . . . 5034 1 87 . 1 1 11 11 ILE HD11 H 1 0.77 . . 1 . . . . . . . . 5034 1 88 . 1 1 11 11 ILE HD12 H 1 0.77 . . 1 . . . . . . . . 5034 1 89 . 1 1 11 11 ILE HD13 H 1 0.77 . . 1 . . . . . . . . 5034 1 90 . 1 1 12 12 HIS H H 1 7.85 . . 1 . . . . . . . . 5034 1 91 . 1 1 12 12 HIS HA H 1 4.19 . . 1 . . . . . . . . 5034 1 92 . 1 1 12 12 HIS HB2 H 1 3.37 . . 2 . . . . . . . . 5034 1 93 . 1 1 12 12 HIS HB3 H 1 3.31 . . 2 . . . . . . . . 5034 1 94 . 1 1 12 12 HIS HD2 H 1 7.01 . . 1 . . . . . . . . 5034 1 95 . 1 1 12 12 HIS HE1 H 1 8.07 . . 1 . . . . . . . . 5034 1 96 . 1 1 13 13 ILE H H 1 8.08 . . 1 . . . . . . . . 5034 1 97 . 1 1 13 13 ILE HA H 1 3.74 . . 1 . . . . . . . . 5034 1 98 . 1 1 13 13 ILE HB H 1 2.18 . . 1 . . . . . . . . 5034 1 99 . 1 1 13 13 ILE HG21 H 1 0.96 . . 1 . . . . . . . . 5034 1 100 . 1 1 13 13 ILE HG22 H 1 0.96 . . 1 . . . . . . . . 5034 1 101 . 1 1 13 13 ILE HG23 H 1 0.96 . . 1 . . . . . . . . 5034 1 102 . 1 1 13 13 ILE HG12 H 1 1.91 . . 2 . . . . . . . . 5034 1 103 . 1 1 13 13 ILE HG13 H 1 1.19 . . 2 . . . . . . . . 5034 1 104 . 1 1 13 13 ILE HD11 H 1 0.87 . . 1 . . . . . . . . 5034 1 105 . 1 1 13 13 ILE HD12 H 1 0.87 . . 1 . . . . . . . . 5034 1 106 . 1 1 13 13 ILE HD13 H 1 0.87 . . 1 . . . . . . . . 5034 1 107 . 1 1 14 14 ILE H H 1 8.47 . . 1 . . . . . . . . 5034 1 108 . 1 1 14 14 ILE HA H 1 3.69 . . 1 . . . . . . . . 5034 1 109 . 1 1 14 14 ILE HB H 1 1.93 . . 1 . . . . . . . . 5034 1 110 . 1 1 14 14 ILE HG21 H 1 0.86 . . 1 . . . . . . . . 5034 1 111 . 1 1 14 14 ILE HG22 H 1 0.86 . . 1 . . . . . . . . 5034 1 112 . 1 1 14 14 ILE HG23 H 1 0.86 . . 1 . . . . . . . . 5034 1 113 . 1 1 14 14 ILE HG12 H 1 1.73 . . 2 . . . . . . . . 5034 1 114 . 1 1 14 14 ILE HG13 H 1 1.15 . . 2 . . . . . . . . 5034 1 115 . 1 1 14 14 ILE HD11 H 1 0.77 . . 1 . . . . . . . . 5034 1 116 . 1 1 14 14 ILE HD12 H 1 0.77 . . 1 . . . . . . . . 5034 1 117 . 1 1 14 14 ILE HD13 H 1 0.77 . . 1 . . . . . . . . 5034 1 118 . 1 1 15 15 LYS H H 1 8.37 . . 1 . . . . . . . . 5034 1 119 . 1 1 15 15 LYS HA H 1 4.02 . . 1 . . . . . . . . 5034 1 120 . 1 1 15 15 LYS HB2 H 1 1.85 . . 2 . . . . . . . . 5034 1 121 . 1 1 15 15 LYS HB3 H 1 1.77 . . 2 . . . . . . . . 5034 1 122 . 1 1 15 15 LYS HG2 H 1 1.53 . . 2 . . . . . . . . 5034 1 123 . 1 1 15 15 LYS HG3 H 1 1.40 . . 2 . . . . . . . . 5034 1 124 . 1 1 15 15 LYS HD2 H 1 1.60 . . 1 . . . . . . . . 5034 1 125 . 1 1 15 15 LYS HD3 H 1 1.60 . . 1 . . . . . . . . 5034 1 126 . 1 1 15 15 LYS HE2 H 1 2.86 . . 1 . . . . . . . . 5034 1 127 . 1 1 15 15 LYS HE3 H 1 2.86 . . 1 . . . . . . . . 5034 1 128 . 1 1 16 16 LYS H H 1 7.82 . . 1 . . . . . . . . 5034 1 129 . 1 1 16 16 LYS HA H 1 3.95 . . 1 . . . . . . . . 5034 1 130 . 1 1 16 16 LYS HB2 H 1 1.53 . . 2 . . . . . . . . 5034 1 131 . 1 1 16 16 LYS HB3 H 1 1.42 . . 2 . . . . . . . . 5034 1 132 . 1 1 16 16 LYS HG2 H 1 1.01 . . 2 . . . . . . . . 5034 1 133 . 1 1 16 16 LYS HG3 H 1 0.68 . . 2 . . . . . . . . 5034 1 134 . 1 1 16 16 LYS HD2 H 1 1.45 . . 2 . . . . . . . . 5034 1 135 . 1 1 16 16 LYS HD3 H 1 1.38 . . 2 . . . . . . . . 5034 1 136 . 1 1 16 16 LYS HE2 H 1 2.80 . . 1 . . . . . . . . 5034 1 137 . 1 1 16 16 LYS HE3 H 1 2.80 . . 1 . . . . . . . . 5034 1 138 . 1 1 17 17 TYR H H 1 8.22 . . 1 . . . . . . . . 5034 1 139 . 1 1 17 17 TYR HA H 1 4.64 . . 1 . . . . . . . . 5034 1 140 . 1 1 17 17 TYR HB2 H 1 3.21 . . 2 . . . . . . . . 5034 1 141 . 1 1 17 17 TYR HB3 H 1 2.79 . . 2 . . . . . . . . 5034 1 142 . 1 1 17 17 TYR HD1 H 1 7.23 . . 1 . . . . . . . . 5034 1 143 . 1 1 17 17 TYR HD2 H 1 7.23 . . 1 . . . . . . . . 5034 1 144 . 1 1 17 17 TYR HE1 H 1 6.77 . . 1 . . . . . . . . 5034 1 145 . 1 1 17 17 TYR HE2 H 1 6.77 . . 1 . . . . . . . . 5034 1 146 . 1 1 18 18 GLY H H 1 7.90 . . 1 . . . . . . . . 5034 1 147 . 1 1 18 18 GLY HA2 H 1 3.74 . . 2 . . . . . . . . 5034 1 148 . 1 1 18 18 GLY HA3 H 1 3.83 . . 2 . . . . . . . . 5034 1 stop_ save_