################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5290 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set_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 'Aromatic amino acids can be only partly assigned.' _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 . 5290 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 ARG HA H 1 4.04 0.01 . 1 . . . . . . . . 5290 1 2 . 1 1 1 1 ARG HB2 H 1 2.16 0.01 . 2 . . . . . . . . 5290 1 3 . 1 1 1 1 ARG HB3 H 1 2.08 0.01 . 2 . . . . . . . . 5290 1 4 . 1 1 1 1 ARG HG2 H 1 1.83 0.01 . 1 . . . . . . . . 5290 1 5 . 1 1 1 1 ARG HG3 H 1 1.83 0.01 . 1 . . . . . . . . 5290 1 6 . 1 1 1 1 ARG HD2 H 1 3.23 0.01 . 1 . . . . . . . . 5290 1 7 . 1 1 1 1 ARG HD3 H 1 3.23 0.01 . 1 . . . . . . . . 5290 1 8 . 1 1 1 1 ARG HE H 1 7.20 0.01 . 1 . . . . . . . . 5290 1 9 . 1 1 1 1 ARG HH11 H 1 6.52 0.01 . 1 . . . . . . . . 5290 1 10 . 1 1 1 1 ARG HH12 H 1 6.52 0.01 . 1 . . . . . . . . 5290 1 11 . 1 1 1 1 ARG HH21 H 1 6.52 0.01 . 1 . . . . . . . . 5290 1 12 . 1 1 1 1 ARG HH22 H 1 6.52 0.01 . 1 . . . . . . . . 5290 1 13 . 1 1 2 2 GLN H H 1 9.08 0.01 . 1 . . . . . . . . 5290 1 14 . 1 1 2 2 GLN HA H 1 4.20 0.01 . 1 . . . . . . . . 5290 1 15 . 1 1 2 2 GLN HB2 H 1 2.19 0.01 . 2 . . . . . . . . 5290 1 16 . 1 1 2 2 GLN HB3 H 1 2.05 0.01 . 2 . . . . . . . . 5290 1 17 . 1 1 2 2 GLN HG2 H 1 2.54 0.01 . 2 . . . . . . . . 5290 1 18 . 1 1 2 2 GLN HG3 H 1 2.44 0.01 . 2 . . . . . . . . 5290 1 19 . 1 1 2 2 GLN HE21 H 1 6.91 0.01 . 2 . . . . . . . . 5290 1 20 . 1 1 2 2 GLN HE22 H 1 6.06 0.01 . 2 . . . . . . . . 5290 1 21 . 1 1 3 3 ILE H H 1 7.40 0.01 . 1 . . . . . . . . 5290 1 22 . 1 1 3 3 ILE HA H 1 4.02 0.01 . 1 . . . . . . . . 5290 1 23 . 1 1 3 3 ILE HB H 1 1.96 0.01 . 1 . . . . . . . . 5290 1 24 . 1 1 3 3 ILE HG12 H 1 1.55 0.01 . 2 . . . . . . . . 5290 1 25 . 1 1 3 3 ILE HG13 H 1 1.24 0.01 . 2 . . . . . . . . 5290 1 26 . 1 1 3 3 ILE HG21 H 1 0.94 0.01 . 1 . . . . . . . . 5290 1 27 . 1 1 3 3 ILE HG22 H 1 0.94 0.01 . 1 . . . . . . . . 5290 1 28 . 1 1 3 3 ILE HG23 H 1 0.94 0.01 . 1 . . . . . . . . 5290 1 29 . 1 1 3 3 ILE HD11 H 1 0.94 0.01 . 1 . . . . . . . . 5290 1 30 . 1 1 3 3 ILE HD12 H 1 0.94 0.01 . 1 . . . . . . . . 5290 1 31 . 1 1 3 3 ILE HD13 H 1 0.94 0.01 . 1 . . . . . . . . 5290 1 32 . 1 1 4 4 LYS H H 1 7.58 0.01 . 1 . . . . . . . . 5290 1 33 . 1 1 4 4 LYS HA H 1 4.16 0.01 . 1 . . . . . . . . 5290 1 34 . 1 1 4 4 LYS HB2 H 1 1.93 0.01 . 1 . . . . . . . . 5290 1 35 . 1 1 4 4 LYS HB3 H 1 1.93 0.01 . 1 . . . . . . . . 5290 1 36 . 1 1 4 4 LYS HG2 H 1 1.78 0.01 . 1 . . . . . . . . 5290 1 37 . 1 1 4 4 LYS HG3 H 1 1.78 0.01 . 1 . . . . . . . . 5290 1 38 . 1 1 4 4 LYS HD2 H 1 1.62 0.01 . 2 . . . . . . . . 5290 1 39 . 1 1 4 4 LYS HD3 H 1 1.55 0.01 . 2 . . . . . . . . 5290 1 40 . 1 1 4 4 LYS HE2 H 1 3.04 0.01 . 1 . . . . . . . . 5290 1 41 . 1 1 4 4 LYS HE3 H 1 3.04 0.01 . 1 . . . . . . . . 5290 1 42 . 1 1 5 5 ILE H H 1 7.39 0.01 . 1 . . . . . . . . 5290 1 43 . 1 1 5 5 ILE HA H 1 3.83 0.01 . 1 . . . . . . . . 5290 1 44 . 1 1 5 5 ILE HB H 1 1.96 0.01 . 1 . . . . . . . . 5290 1 45 . 1 1 5 5 ILE HG12 H 1 1.60 0.01 . 2 . . . . . . . . 5290 1 46 . 1 1 5 5 ILE HG13 H 1 1.23 0.01 . 2 . . . . . . . . 5290 1 47 . 1 1 5 5 ILE HG21 H 1 0.91 0.01 . 1 . . . . . . . . 5290 1 48 . 1 1 5 5 ILE HG22 H 1 0.91 0.01 . 1 . . . . . . . . 5290 1 49 . 1 1 5 5 ILE HG23 H 1 0.91 0.01 . 1 . . . . . . . . 5290 1 50 . 1 1 5 5 ILE HD11 H 1 0.94 0.01 . 1 . . . . . . . . 5290 1 51 . 1 1 5 5 ILE HD12 H 1 0.94 0.01 . 1 . . . . . . . . 5290 1 52 . 1 1 5 5 ILE HD13 H 1 0.94 0.01 . 1 . . . . . . . . 5290 1 53 . 1 1 6 6 PHE H H 1 7.77 0.01 . 1 . . . . . . . . 5290 1 54 . 1 1 6 6 PHE HA H 1 4.33 0.01 . 1 . . . . . . . . 5290 1 55 . 1 1 6 6 PHE HB2 H 1 3.21 0.01 . 1 . . . . . . . . 5290 1 56 . 1 1 6 6 PHE HB3 H 1 3.21 0.01 . 1 . . . . . . . . 5290 1 57 . 1 1 6 6 PHE HD1 H 1 7.04 0.01 . 1 . . . . . . . . 5290 1 58 . 1 1 6 6 PHE HD2 H 1 7.04 0.01 . 1 . . . . . . . . 5290 1 59 . 1 1 6 6 PHE HE1 H 1 7.22 0.01 . 1 . . . . . . . . 5290 1 60 . 1 1 6 6 PHE HE2 H 1 7.22 0.01 . 1 . . . . . . . . 5290 1 61 . 1 1 7 7 PHE H H 1 8.33 0.01 . 1 . . . . . . . . 5290 1 62 . 1 1 7 7 PHE HA H 1 4.28 0.01 . 1 . . . . . . . . 5290 1 63 . 1 1 7 7 PHE HB2 H 1 3.25 0.01 . 1 . . . . . . . . 5290 1 64 . 1 1 7 7 PHE HB3 H 1 3.25 0.01 . 1 . . . . . . . . 5290 1 65 . 1 1 7 7 PHE HD1 H 1 7.30 0.01 . 1 . . . . . . . . 5290 1 66 . 1 1 7 7 PHE HD2 H 1 7.30 0.01 . 1 . . . . . . . . 5290 1 67 . 1 1 8 8 GLN H H 1 8.59 0.01 . 1 . . . . . . . . 5290 1 68 . 1 1 8 8 GLN HA H 1 4.14 0.01 . 1 . . . . . . . . 5290 1 69 . 1 1 8 8 GLN HB2 H 1 2.34 0.01 . 2 . . . . . . . . 5290 1 70 . 1 1 8 8 GLN HB3 H 1 2.20 0.01 . 2 . . . . . . . . 5290 1 71 . 1 1 8 8 GLN HG2 H 1 2.52 0.01 . 1 . . . . . . . . 5290 1 72 . 1 1 8 8 GLN HG3 H 1 2.52 0.01 . 1 . . . . . . . . 5290 1 73 . 1 1 8 8 GLN HE21 H 1 6.79 0.01 . 2 . . . . . . . . 5290 1 74 . 1 1 8 8 GLN HE22 H 1 6.04 0.01 . 2 . . . . . . . . 5290 1 75 . 1 1 9 9 ASN H H 1 8.33 0.01 . 1 . . . . . . . . 5290 1 76 . 1 1 9 9 ASN HA H 1 4.42 0.01 . 1 . . . . . . . . 5290 1 77 . 1 1 9 9 ASN HB2 H 1 2.97 0.01 . 2 . . . . . . . . 5290 1 78 . 1 1 9 9 ASN HB3 H 1 2.71 0.01 . 2 . . . . . . . . 5290 1 79 . 1 1 9 9 ASN HD21 H 1 7.21 0.01 . 2 . . . . . . . . 5290 1 80 . 1 1 9 9 ASN HD22 H 1 6.14 0.01 . 2 . . . . . . . . 5290 1 81 . 1 1 10 10 ARG H H 1 8.02 0.01 . 1 . . . . . . . . 5290 1 82 . 1 1 10 10 ARG HA H 1 3.96 0.01 . 1 . . . . . . . . 5290 1 83 . 1 1 10 10 ARG HB2 H 1 1.86 0.01 . 1 . . . . . . . . 5290 1 84 . 1 1 10 10 ARG HB3 H 1 1.86 0.01 . 1 . . . . . . . . 5290 1 85 . 1 1 10 10 ARG HG2 H 1 1.65 0.01 . 2 . . . . . . . . 5290 1 86 . 1 1 10 10 ARG HG3 H 1 1.57 0.01 . 2 . . . . . . . . 5290 1 87 . 1 1 10 10 ARG HD2 H 1 2.98 0.01 . 1 . . . . . . . . 5290 1 88 . 1 1 10 10 ARG HD3 H 1 2.98 0.01 . 1 . . . . . . . . 5290 1 89 . 1 1 10 10 ARG HE H 1 6.78 0.01 . 1 . . . . . . . . 5290 1 90 . 1 1 10 10 ARG HH11 H 1 6.24 0.01 . 1 . . . . . . . . 5290 1 91 . 1 1 10 10 ARG HH12 H 1 6.24 0.01 . 1 . . . . . . . . 5290 1 92 . 1 1 10 10 ARG HH21 H 1 6.24 0.01 . 1 . . . . . . . . 5290 1 93 . 1 1 10 10 ARG HH22 H 1 6.24 0.01 . 1 . . . . . . . . 5290 1 94 . 1 1 11 11 ARG H H 1 8.19 0.01 . 1 . . . . . . . . 5290 1 95 . 1 1 11 11 ARG HA H 1 4.03 0.01 . 1 . . . . . . . . 5290 1 96 . 1 1 11 11 ARG HB2 H 1 1.90 0.01 . 2 . . . . . . . . 5290 1 97 . 1 1 11 11 ARG HB3 H 1 1.78 0.01 . 2 . . . . . . . . 5290 1 98 . 1 1 11 11 ARG HG2 H 1 1.62 0.01 . 1 . . . . . . . . 5290 1 99 . 1 1 11 11 ARG HG3 H 1 1.62 0.01 . 1 . . . . . . . . 5290 1 100 . 1 1 11 11 ARG HD2 H 1 3.15 0.01 . 2 . . . . . . . . 5290 1 101 . 1 1 11 11 ARG HD3 H 1 3.09 0.01 . 2 . . . . . . . . 5290 1 102 . 1 1 11 11 ARG HE H 1 6.86 0.01 . 1 . . . . . . . . 5290 1 103 . 1 1 11 11 ARG HH11 H 1 6.41 0.01 . 1 . . . . . . . . 5290 1 104 . 1 1 11 11 ARG HH12 H 1 6.41 0.01 . 1 . . . . . . . . 5290 1 105 . 1 1 11 11 ARG HH21 H 1 6.41 0.01 . 1 . . . . . . . . 5290 1 106 . 1 1 11 11 ARG HH22 H 1 6.41 0.01 . 1 . . . . . . . . 5290 1 107 . 1 1 12 12 MET H H 1 8.10 0.01 . 1 . . . . . . . . 5290 1 108 . 1 1 12 12 MET HA H 1 4.25 0.01 . 1 . . . . . . . . 5290 1 109 . 1 1 12 12 MET HB2 H 1 2.22 0.01 . 2 . . . . . . . . 5290 1 110 . 1 1 12 12 MET HB3 H 1 2.17 0.01 . 2 . . . . . . . . 5290 1 111 . 1 1 12 12 MET HG2 H 1 2.77 0.01 . 2 . . . . . . . . 5290 1 112 . 1 1 12 12 MET HG3 H 1 2.59 0.01 . 2 . . . . . . . . 5290 1 113 . 1 1 12 12 MET HE1 H 1 2.08 0.01 . 1 . . . . . . . . 5290 1 114 . 1 1 12 12 MET HE2 H 1 2.08 0.01 . 1 . . . . . . . . 5290 1 115 . 1 1 12 12 MET HE3 H 1 2.08 0.01 . 1 . . . . . . . . 5290 1 116 . 1 1 13 13 LYS H H 1 7.92 0.01 . 1 . . . . . . . . 5290 1 117 . 1 1 13 13 LYS HA H 1 4.02 0.01 . 1 . . . . . . . . 5290 1 118 . 1 1 13 13 LYS HB2 H 1 1.81 0.01 . 2 . . . . . . . . 5290 1 119 . 1 1 13 13 LYS HB3 H 1 1.76 0.01 . 2 . . . . . . . . 5290 1 120 . 1 1 13 13 LYS HG2 H 1 1.44 0.01 . 2 . . . . . . . . 5290 1 121 . 1 1 13 13 LYS HG3 H 1 1.25 0.01 . 2 . . . . . . . . 5290 1 122 . 1 1 13 13 LYS HD2 H 1 1.60 0.01 . 1 . . . . . . . . 5290 1 123 . 1 1 13 13 LYS HD3 H 1 1.60 0.01 . 1 . . . . . . . . 5290 1 124 . 1 1 13 13 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . 5290 1 125 . 1 1 13 13 LYS HE3 H 1 2.94 0.01 . 1 . . . . . . . . 5290 1 126 . 1 1 13 13 LYS HZ1 H 1 7.29 0.01 . 1 . . . . . . . . 5290 1 127 . 1 1 13 13 LYS HZ2 H 1 7.29 0.01 . 1 . . . . . . . . 5290 1 128 . 1 1 13 13 LYS HZ3 H 1 7.29 0.01 . 1 . . . . . . . . 5290 1 129 . 1 1 14 14 PHE H H 1 7.94 0.01 . 1 . . . . . . . . 5290 1 130 . 1 1 14 14 PHE HA H 1 4.48 0.01 . 1 . . . . . . . . 5290 1 131 . 1 1 14 14 PHE HB2 H 1 3.24 0.01 . 2 . . . . . . . . 5290 1 132 . 1 1 14 14 PHE HB3 H 1 3.10 0.01 . 2 . . . . . . . . 5290 1 133 . 1 1 14 14 PHE HD1 H 1 7.27 0.01 . 1 . . . . . . . . 5290 1 134 . 1 1 14 14 PHE HD2 H 1 7.27 0.01 . 1 . . . . . . . . 5290 1 135 . 1 1 15 15 LYS H H 1 7.85 0.01 . 1 . . . . . . . . 5290 1 136 . 1 1 15 15 LYS HA H 1 4.12 0.01 . 1 . . . . . . . . 5290 1 137 . 1 1 15 15 LYS HB2 H 1 1.95 0.01 . 1 . . . . . . . . 5290 1 138 . 1 1 15 15 LYS HB3 H 1 1.95 0.01 . 1 . . . . . . . . 5290 1 139 . 1 1 15 15 LYS HG2 H 1 1.48 0.01 . 1 . . . . . . . . 5290 1 140 . 1 1 15 15 LYS HG3 H 1 1.48 0.01 . 1 . . . . . . . . 5290 1 141 . 1 1 15 15 LYS HD2 H 1 1.73 0.01 . 1 . . . . . . . . 5290 1 142 . 1 1 15 15 LYS HD3 H 1 1.73 0.01 . 1 . . . . . . . . 5290 1 143 . 1 1 15 15 LYS HE2 H 1 3.06 0.01 . 1 . . . . . . . . 5290 1 144 . 1 1 15 15 LYS HE3 H 1 3.06 0.01 . 1 . . . . . . . . 5290 1 145 . 1 1 15 15 LYS HZ1 H 1 7.26 0.01 . 1 . . . . . . . . 5290 1 146 . 1 1 15 15 LYS HZ2 H 1 7.26 0.01 . 1 . . . . . . . . 5290 1 147 . 1 1 15 15 LYS HZ3 H 1 7.26 0.01 . 1 . . . . . . . . 5290 1 148 . 1 1 16 16 LYS H H 1 7.72 0.01 . 1 . . . . . . . . 5290 1 149 . 1 1 16 16 LYS HA H 1 4.35 0.01 . 1 . . . . . . . . 5290 1 150 . 1 1 16 16 LYS HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5290 1 151 . 1 1 16 16 LYS HB3 H 1 1.82 0.01 . 2 . . . . . . . . 5290 1 152 . 1 1 16 16 LYS HG2 H 1 1.49 0.01 . 1 . . . . . . . . 5290 1 153 . 1 1 16 16 LYS HG3 H 1 1.49 0.01 . 1 . . . . . . . . 5290 1 154 . 1 1 16 16 LYS HD2 H 1 1.72 0.01 . 1 . . . . . . . . 5290 1 155 . 1 1 16 16 LYS HD3 H 1 1.72 0.01 . 1 . . . . . . . . 5290 1 156 . 1 1 16 16 LYS HE2 H 1 3.04 0.01 . 1 . . . . . . . . 5290 1 157 . 1 1 16 16 LYS HE3 H 1 3.04 0.01 . 1 . . . . . . . . 5290 1 stop_ save_