################################### # 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4292 _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_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 TOCSY 1 $sample_1 . 4292 1 2 NOESY 1 $sample_1 . 4292 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.Ambiguity_set_ID _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 GLU HA H 1 3.97 . . 1 . . . . . . . . . 4292 1 2 . 1 1 1 1 GLU HB3 H 1 1.98 . . 2 . . . . . . . . . 4292 1 3 . 1 1 1 1 GLU HG2 H 1 2.24 . . 2 . . . . . . . . . 4292 1 4 . 1 1 1 1 GLU HG3 H 1 2.23 . . 2 . . . . . . . . . 4292 1 5 . 1 1 2 2 ASN H H 1 8.98 . . 1 . . . . . . . . . 4292 1 6 . 1 1 2 2 ASN HA H 1 4.75 . . 1 . . . . . . . . . 4292 1 7 . 1 1 2 2 ASN HB2 H 1 2.70 . . 2 . . . . . . . . . 4292 1 8 . 1 1 2 2 ASN HB3 H 1 2.77 . . 2 . . . . . . . . . 4292 1 9 . 1 1 2 2 ASN HD21 H 1 7.00 . . 2 . . . . . . . . . 4292 1 10 . 1 1 2 2 ASN HD22 H 1 7.68 . . 2 . . . . . . . . . 4292 1 11 . 1 1 3 3 PHE H H 1 8.73 . . 1 . . . . . . . . . 4292 1 12 . 1 1 3 3 PHE HA H 1 4.63 . . 1 . . . . . . . . . 4292 1 13 . 1 1 3 3 PHE HB2 H 1 3.09 . . 2 . . . . . . . . . 4292 1 14 . 1 1 3 3 PHE HB3 H 1 3.12 . . 2 . . . . . . . . . 4292 1 15 . 1 1 3 3 PHE HD1 H 1 7.29 . . 1 . . . . . . . . . 4292 1 16 . 1 1 3 3 PHE HD2 H 1 7.29 . . 1 . . . . . . . . . 4292 1 17 . 1 1 3 3 PHE HE1 H 1 7.36 . . 1 . . . . . . . . . 4292 1 18 . 1 1 3 3 PHE HE2 H 1 7.36 . . 1 . . . . . . . . . 4292 1 19 . 1 1 3 3 PHE HZ H 1 7.29 . . 1 . . . . . . . . . 4292 1 20 . 1 1 4 4 ASN H H 1 8.69 . . 1 . . . . . . . . . 4292 1 21 . 1 1 4 4 ASN HA H 1 4.64 . . 1 . . . . . . . . . 4292 1 22 . 1 1 4 4 ASN HB2 H 1 2.59 . . 2 . . . . . . . . . 4292 1 23 . 1 1 4 4 ASN HB3 H 1 2.87 . . 2 . . . . . . . . . 4292 1 24 . 1 1 4 4 ASN HD21 H 1 7.35 . . 2 . . . . . . . . . 4292 1 25 . 1 1 4 4 ASN HD22 H 1 6.95 . . 2 . . . . . . . . . 4292 1 26 . 1 1 5 5 GLY H H 1 8.00 . . 1 . . . . . . . . . 4292 1 27 . 1 1 5 5 GLY HA3 H 1 4.05 . . 2 . . . . . . . . . 4292 1 28 . 1 1 5 5 GLY HA2 H 1 3.88 . . 2 . . . . . . . . . 4292 1 29 . 1 1 6 6 GLY H H 1 8.23 . . 1 . . . . . . . . . 4292 1 30 . 1 1 6 6 GLY HA2 H 1 3.86 . . 2 . . . . . . . . . 4292 1 31 . 1 1 6 6 GLY HA3 H 1 4.04 . . 2 . . . . . . . . . 4292 1 32 . 1 1 7 7 CYS H H 1 8.00 . . 1 . . . . . . . . . 4292 1 33 . 1 1 7 7 CYS HA H 1 4.79 . . 1 . . . . . . . . . 4292 1 34 . 1 1 7 7 CYS HB2 H 1 2.62 . . 2 . . . . . . . . . 4292 1 35 . 1 1 7 7 CYS HB3 H 1 3.17 . . 2 . . . . . . . . . 4292 1 36 . 1 1 8 8 LEU H H 1 8.68 . . 1 . . . . . . . . . 4292 1 37 . 1 1 8 8 LEU HA H 1 4.20 . . 1 . . . . . . . . . 4292 1 38 . 1 1 8 8 LEU HB2 H 1 1.61 . . 2 . . . . . . . . . 4292 1 39 . 1 1 8 8 LEU HB3 H 1 1.37 . . 2 . . . . . . . . . 4292 1 40 . 1 1 8 8 LEU HG H 1 1.53 . . 1 . . . . . . . . . 4292 1 41 . 1 1 8 8 LEU HD11 H 1 0.82 . . 2 . . . . . . . . . 4292 1 42 . 1 1 8 8 LEU HD12 H 1 0.82 . . 2 . . . . . . . . . 4292 1 43 . 1 1 8 8 LEU HD13 H 1 0.82 . . 2 . . . . . . . . . 4292 1 44 . 1 1 8 8 LEU HD21 H 1 0.74 . . 2 . . . . . . . . . 4292 1 45 . 1 1 8 8 LEU HD22 H 1 0.74 . . 2 . . . . . . . . . 4292 1 46 . 1 1 8 8 LEU HD23 H 1 0.74 . . 2 . . . . . . . . . 4292 1 47 . 1 1 9 9 ALA H H 1 8.27 . . 1 . . . . . . . . . 4292 1 48 . 1 1 9 9 ALA HA H 1 4.22 . . 1 . . . . . . . . . 4292 1 49 . 1 1 9 9 ALA HB1 H 1 1.42 . . 1 . . . . . . . . . 4292 1 50 . 1 1 9 9 ALA HB2 H 1 1.42 . . 1 . . . . . . . . . 4292 1 51 . 1 1 9 9 ALA HB3 H 1 1.42 . . 1 . . . . . . . . . 4292 1 52 . 1 1 10 10 GLY H H 1 8.89 . . 1 . . . . . . . . . 4292 1 53 . 1 1 10 10 GLY HA3 H 1 3.60 . . 2 . . . . . . . . . 4292 1 54 . 1 1 10 10 GLY HA2 H 1 4.24 . . 2 . . . . . . . . . 4292 1 55 . 1 1 11 11 TYR H H 1 8.38 . . 1 . . . . . . . . . 4292 1 56 . 1 1 11 11 TYR HA H 1 5.11 . . 1 . . . . . . . . . 4292 1 57 . 1 1 11 11 TYR HB2 H 1 2.43 . . 2 . . . . . . . . . 4292 1 58 . 1 1 11 11 TYR HB3 H 1 3.41 . . 2 . . . . . . . . . 4292 1 59 . 1 1 11 11 TYR HD1 H 1 6.73 . . 1 . . . . . . . . . 4292 1 60 . 1 1 11 11 TYR HD2 H 1 6.73 . . 1 . . . . . . . . . 4292 1 61 . 1 1 11 11 TYR HE1 H 1 6.82 . . 1 . . . . . . . . . 4292 1 62 . 1 1 11 11 TYR HE2 H 1 6.82 . . 1 . . . . . . . . . 4292 1 63 . 1 1 12 12 MET H H 1 9.39 . . 1 . . . . . . . . . 4292 1 64 . 1 1 12 12 MET HA H 1 4.80 . . 1 . . . . . . . . . 4292 1 65 . 1 1 12 12 MET HB2 H 1 1.96 . . 2 . . . . . . . . . 4292 1 66 . 1 1 12 12 MET HB3 H 1 1.89 . . 2 . . . . . . . . . 4292 1 67 . 1 1 12 12 MET HG2 H 1 2.37 . . 2 . . . . . . . . . 4292 1 68 . 1 1 12 12 MET HG3 H 1 2.44 . . 2 . . . . . . . . . 4292 1 69 . 1 1 12 12 MET HE1 H 1 2.03 . . 1 . . . . . . . . . 4292 1 70 . 1 1 12 12 MET HE2 H 1 2.03 . . 1 . . . . . . . . . 4292 1 71 . 1 1 12 12 MET HE3 H 1 2.03 . . 1 . . . . . . . . . 4292 1 72 . 1 1 13 13 ARG H H 1 8.62 . . 1 . . . . . . . . . 4292 1 73 . 1 1 13 13 ARG HA H 1 5.05 . . 1 . . . . . . . . . 4292 1 74 . 1 1 13 13 ARG HB2 H 1 1.82 . . 1 . . . . . . . . . 4292 1 75 . 1 1 13 13 ARG HB3 H 1 1.82 . . 1 . . . . . . . . . 4292 1 76 . 1 1 13 13 ARG HG2 H 1 1.62 . . 1 . . . . . . . . . 4292 1 77 . 1 1 13 13 ARG HG3 H 1 1.62 . . 1 . . . . . . . . . 4292 1 78 . 1 1 13 13 ARG HD2 H 1 3.08 . . 1 . . . . . . . . . 4292 1 79 . 1 1 13 13 ARG HD3 H 1 3.08 . . 1 . . . . . . . . . 4292 1 80 . 1 1 13 13 ARG HE H 1 7.11 . . 1 . . . . . . . . . 4292 1 81 . 1 1 14 14 THR H H 1 9.07 . . 1 . . . . . . . . . 4292 1 82 . 1 1 14 14 THR HA H 1 4.67 . . 1 . . . . . . . . . 4292 1 83 . 1 1 14 14 THR HB H 1 4.60 . . 1 . . . . . . . . . 4292 1 84 . 1 1 14 14 THR HG21 H 1 1.25 . . 1 . . . . . . . . . 4292 1 85 . 1 1 14 14 THR HG22 H 1 1.25 . . 1 . . . . . . . . . 4292 1 86 . 1 1 14 14 THR HG23 H 1 1.25 . . 1 . . . . . . . . . 4292 1 87 . 1 1 15 15 ALA H H 1 9.01 . . 1 . . . . . . . . . 4292 1 88 . 1 1 15 15 ALA HA H 1 4.15 . . 1 . . . . . . . . . 4292 1 89 . 1 1 15 15 ALA HB1 H 1 1.49 . . 1 . . . . . . . . . 4292 1 90 . 1 1 15 15 ALA HB2 H 1 1.49 . . 1 . . . . . . . . . 4292 1 91 . 1 1 15 15 ALA HB3 H 1 1.49 . . 1 . . . . . . . . . 4292 1 92 . 1 1 16 16 ASP H H 1 8.12 . . 1 . . . . . . . . . 4292 1 93 . 1 1 16 16 ASP HA H 1 4.60 . . 1 . . . . . . . . . 4292 1 94 . 1 1 16 16 ASP HB2 H 1 2.64 . . 2 . . . . . . . . . 4292 1 95 . 1 1 16 16 ASP HB3 H 1 2.99 . . 2 . . . . . . . . . 4292 1 96 . 1 1 17 17 GLY H H 1 8.14 . . 1 . . . . . . . . . 4292 1 97 . 1 1 17 17 GLY HA3 H 1 3.62 . . 2 . . . . . . . . . 4292 1 98 . 1 1 17 17 GLY HA2 H 1 4.22 . . 2 . . . . . . . . . 4292 1 99 . 1 1 18 18 ARG H H 1 7.72 . . 1 . . . . . . . . . 4292 1 100 . 1 1 18 18 ARG HA H 1 4.50 . . 1 . . . . . . . . . 4292 1 101 . 1 1 18 18 ARG HB2 H 1 1.81 . . 2 . . . . . . . . . 4292 1 102 . 1 1 18 18 ARG HB3 H 1 1.82 . . 2 . . . . . . . . . 4292 1 103 . 1 1 18 18 ARG HG2 H 1 1.54 . . 2 . . . . . . . . . 4292 1 104 . 1 1 18 18 ARG HG3 H 1 1.50 . . 2 . . . . . . . . . 4292 1 105 . 1 1 18 18 ARG HD2 H 1 3.16 . . 2 . . . . . . . . . 4292 1 106 . 1 1 18 18 ARG HD3 H 1 3.18 . . 2 . . . . . . . . . 4292 1 107 . 1 1 18 18 ARG HE H 1 7.49 . . 1 . . . . . . . . . 4292 1 108 . 1 1 19 19 CYS H H 1 8.71 . . 1 . . . . . . . . . 4292 1 109 . 1 1 19 19 CYS HA H 1 5.36 . . 1 . . . . . . . . . 4292 1 110 . 1 1 19 19 CYS HB2 H 1 2.80 . . 2 . . . . . . . . . 4292 1 111 . 1 1 19 19 CYS HB3 H 1 2.81 . . 2 . . . . . . . . . 4292 1 112 . 1 1 20 20 LYS H H 1 9.47 . . 1 . . . . . . . . . 4292 1 113 . 1 1 20 20 LYS HA H 1 5.11 . . 1 . . . . . . . . . 4292 1 114 . 1 1 20 20 LYS HB2 H 1 1.74 . . 2 . . . . . . . . . 4292 1 115 . 1 1 20 20 LYS HB3 H 1 1.84 . . 2 . . . . . . . . . 4292 1 116 . 1 1 20 20 LYS HG2 H 1 1.41 . . 2 . . . . . . . . . 4292 1 117 . 1 1 20 20 LYS HG3 H 1 1.47 . . 2 . . . . . . . . . 4292 1 118 . 1 1 20 20 LYS HD2 H 1 1.68 . . 1 . . . . . . . . . 4292 1 119 . 1 1 20 20 LYS HD3 H 1 1.68 . . 1 . . . . . . . . . 4292 1 120 . 1 1 20 20 LYS HE2 H 1 2.99 . . 2 . . . . . . . . . 4292 1 121 . 1 1 20 20 LYS HE3 H 1 2.97 . . 2 . . . . . . . . . 4292 1 122 . 1 1 21 21 PRO HA H 1 3.89 . . 1 . . . . . . . . . 4292 1 123 . 1 1 21 21 PRO HB2 H 1 1.51 . . 2 . . . . . . . . . 4292 1 124 . 1 1 21 21 PRO HB3 H 1 1.62 . . 2 . . . . . . . . . 4292 1 125 . 1 1 21 21 PRO HG2 H 1 2.00 . . 2 . . . . . . . . . 4292 1 126 . 1 1 21 21 PRO HG3 H 1 1.81 . . 2 . . . . . . . . . 4292 1 127 . 1 1 21 21 PRO HD2 H 1 3.71 . . 2 . . . . . . . . . 4292 1 128 . 1 1 21 21 PRO HD3 H 1 3.85 . . 2 . . . . . . . . . 4292 1 129 . 1 1 22 22 THR H H 1 8.06 . . 1 . . . . . . . . . 4292 1 130 . 1 1 22 22 THR HA H 1 4.11 . . 1 . . . . . . . . . 4292 1 131 . 1 1 22 22 THR HB H 1 4.09 . . 1 . . . . . . . . . 4292 1 132 . 1 1 22 22 THR HG21 H 1 1.00 . . 1 . . . . . . . . . 4292 1 133 . 1 1 22 22 THR HG22 H 1 1.00 . . 1 . . . . . . . . . 4292 1 134 . 1 1 22 22 THR HG23 H 1 1.00 . . 1 . . . . . . . . . 4292 1 135 . 1 1 23 23 PHE H H 1 7.35 . . 1 . . . . . . . . . 4292 1 136 . 1 1 23 23 PHE HA H 1 4.44 . . 1 . . . . . . . . . 4292 1 137 . 1 1 23 23 PHE HB2 H 1 3.04 . . 2 . . . . . . . . . 4292 1 138 . 1 1 23 23 PHE HB3 H 1 3.01 . . 2 . . . . . . . . . 4292 1 139 . 1 1 23 23 PHE HD1 H 1 7.20 . . 1 . . . . . . . . . 4292 1 140 . 1 1 23 23 PHE HD2 H 1 7.20 . . 1 . . . . . . . . . 4292 1 141 . 1 1 23 23 PHE HE1 H 1 7.26 . . 1 . . . . . . . . . 4292 1 142 . 1 1 23 23 PHE HE2 H 1 7.26 . . 1 . . . . . . . . . 4292 1 143 . 1 1 23 23 PHE HZ H 1 7.11 . . 1 . . . . . . . . . 4292 1 stop_ save_