################################### # 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 26 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_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 $sample_one . 26 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 MET H H 1 8.37 0.01 . 1 . . . . . . . . 26 1 2 . 1 1 1 1 MET HA H 1 4.44 0.01 . 1 . . . . . . . . 26 1 3 . 1 1 1 1 MET HB2 H 1 2.08 0.01 . 2 . . . . . . . . 26 1 4 . 1 1 1 1 MET HB3 H 1 2.02 0.01 . 2 . . . . . . . . 26 1 5 . 1 1 1 1 MET HG2 H 1 2.61 0.01 . 1 . . . . . . . . 26 1 6 . 1 1 1 1 MET HG3 H 1 2.61 0.01 . 1 . . . . . . . . 26 1 7 . 1 1 1 1 MET HE1 H 1 2.14 0.01 . 1 . . . . . . . . 26 1 8 . 1 1 1 1 MET HE2 H 1 2.14 0.01 . 1 . . . . . . . . 26 1 9 . 1 1 1 1 MET HE3 H 1 2.14 0.01 . 1 . . . . . . . . 26 1 10 . 1 1 2 2 ALA H H 1 8.46 0.01 . 1 . . . . . . . . 26 1 11 . 1 1 2 2 ALA HA H 1 4.33 0.01 . 1 . . . . . . . . 26 1 12 . 1 1 2 2 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 26 1 13 . 1 1 2 2 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 26 1 14 . 1 1 2 2 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 26 1 15 . 1 1 3 3 ASP H H 1 8.4 0.01 . 1 . . . . . . . . 26 1 16 . 1 1 3 3 ASP HA H 1 4.89 0.01 . 1 . . . . . . . . 26 1 17 . 1 1 3 3 ASP HB2 H 1 2.64 0.01 . 2 . . . . . . . . 26 1 18 . 1 1 3 3 ASP HB3 H 1 2.83 0.01 . 2 . . . . . . . . 26 1 19 . 1 1 4 4 PRO HA H 1 4.43 0.01 . 1 . . . . . . . . 26 1 20 . 1 1 4 4 PRO HB2 H 1 2.36 0.01 . 2 . . . . . . . . 26 1 21 . 1 1 4 4 PRO HB3 H 1 1.99 0.01 . 2 . . . . . . . . 26 1 22 . 1 1 4 4 PRO HG2 H 1 2.01 0.01 . 2 . . . . . . . . 26 1 23 . 1 1 4 4 PRO HG3 H 1 2.08 0.01 . 2 . . . . . . . . 26 1 24 . 1 1 4 4 PRO HD2 H 1 3.92 0.01 . 1 . . . . . . . . 26 1 25 . 1 1 4 4 PRO HD3 H 1 3.92 0.01 . 1 . . . . . . . . 26 1 26 . 1 1 5 5 ASN H H 1 8.57 0.01 . 1 . . . . . . . . 26 1 27 . 1 1 5 5 ASN HA H 1 4.73 0.01 . 1 . . . . . . . . 26 1 28 . 1 1 5 5 ASN HB2 H 1 2.79 0.01 . 2 . . . . . . . . 26 1 29 . 1 1 5 5 ASN HB3 H 1 2.86 0.01 . 2 . . . . . . . . 26 1 30 . 1 1 5 5 ASN HD21 H 1 7.06 0.01 . 2 . . . . . . . . 26 1 31 . 1 1 5 5 ASN HD22 H 1 7.87 0.01 . 2 . . . . . . . . 26 1 32 . 1 1 6 6 ARG H H 1 7.83 0.01 . 1 . . . . . . . . 26 1 33 . 1 1 6 6 ARG HA H 1 4.2 0.01 . 1 . . . . . . . . 26 1 34 . 1 1 6 6 ARG HB2 H 1 1.7 0.01 . 1 . . . . . . . . 26 1 35 . 1 1 6 6 ARG HB3 H 1 1.7 0.01 . 1 . . . . . . . . 26 1 36 . 1 1 6 6 ARG HG2 H 1 1.36 0.01 . 1 . . . . . . . . 26 1 37 . 1 1 6 6 ARG HG3 H 1 1.36 0.01 . 1 . . . . . . . . 26 1 38 . 1 1 6 6 ARG HD2 H 1 3.14 0.01 . 1 . . . . . . . . 26 1 39 . 1 1 6 6 ARG HD3 H 1 3.14 0.01 . 1 . . . . . . . . 26 1 40 . 1 1 6 6 ARG HE H 1 7.26 0.01 . 1 . . . . . . . . 26 1 41 . 1 1 7 7 PHE H H 1 8.24 0.01 . 1 . . . . . . . . 26 1 42 . 1 1 7 7 PHE HA H 1 4.67 0.01 . 1 . . . . . . . . 26 1 43 . 1 1 7 7 PHE HB2 H 1 3.05 0.01 . 2 . . . . . . . . 26 1 44 . 1 1 7 7 PHE HB3 H 1 3.23 0.01 . 2 . . . . . . . . 26 1 45 . 1 1 8 8 ARG H H 1 8.16 0.01 . 1 . . . . . . . . 26 1 46 . 1 1 8 8 ARG HA H 1 4.44 0.01 . 1 . . . . . . . . 26 1 47 . 1 1 8 8 ARG HB2 H 1 1.78 0.01 . 2 . . . . . . . . 26 1 48 . 1 1 8 8 ARG HB3 H 1 1.9 0.01 . 2 . . . . . . . . 26 1 49 . 1 1 8 8 ARG HG2 H 1 1.65 0.01 . 2 . . . . . . . . 26 1 50 . 1 1 8 8 ARG HG3 H 1 1.59 0.01 . 2 . . . . . . . . 26 1 51 . 1 1 8 8 ARG HD2 H 1 3.22 0.01 . 1 . . . . . . . . 26 1 52 . 1 1 8 8 ARG HD3 H 1 3.22 0.01 . 1 . . . . . . . . 26 1 53 . 1 1 8 8 ARG HE H 1 7.29 0.01 . 1 . . . . . . . . 26 1 54 . 1 1 9 9 GLY H H 1 8.1 0.01 . 1 . . . . . . . . 26 1 55 . 1 1 9 9 GLY HA2 H 1 3.95 0.01 . 1 . . . . . . . . 26 1 56 . 1 1 9 9 GLY HA3 H 1 3.95 0.01 . 1 . . . . . . . . 26 1 57 . 1 1 10 10 LYS H H 1 8.27 0.01 . 1 . . . . . . . . 26 1 58 . 1 1 10 10 LYS HA H 1 4.36 0.01 . 1 . . . . . . . . 26 1 59 . 1 1 10 10 LYS HB2 H 1 1.82 0.01 . 2 . . . . . . . . 26 1 60 . 1 1 10 10 LYS HB3 H 1 1.9 0.01 . 2 . . . . . . . . 26 1 61 . 1 1 10 10 LYS HG2 H 1 1.41 0.01 . 1 . . . . . . . . 26 1 62 . 1 1 10 10 LYS HG3 H 1 1.41 0.01 . 1 . . . . . . . . 26 1 63 . 1 1 10 10 LYS HD2 H 1 1.7 0.01 . 1 . . . . . . . . 26 1 64 . 1 1 10 10 LYS HD3 H 1 1.7 0.01 . 1 . . . . . . . . 26 1 65 . 1 1 10 10 LYS HE2 H 1 3.01 0.01 . 1 . . . . . . . . 26 1 66 . 1 1 10 10 LYS HE3 H 1 3.01 0.01 . 1 . . . . . . . . 26 1 67 . 1 1 11 11 ASP H H 1 8.47 0.01 . 1 . . . . . . . . 26 1 68 . 1 1 11 11 ASP HA H 1 4.64 0.01 . 1 . . . . . . . . 26 1 69 . 1 1 11 11 ASP HB2 H 1 2.65 0.01 . 2 . . . . . . . . 26 1 70 . 1 1 11 11 ASP HB3 H 1 2.75 0.01 . 2 . . . . . . . . 26 1 71 . 1 1 12 12 LEU H H 1 8.09 0.01 . 1 . . . . . . . . 26 1 72 . 1 1 12 12 LEU HA H 1 4.64 0.01 . 1 . . . . . . . . 26 1 73 . 1 1 12 12 LEU HB2 H 1 1.56 0.01 . 2 . . . . . . . . 26 1 74 . 1 1 12 12 LEU HB3 H 1 1.63 0.01 . 2 . . . . . . . . 26 1 75 . 1 1 12 12 LEU HG H 1 1.68 0.01 . 1 . . . . . . . . 26 1 76 . 1 1 12 12 LEU HD11 H 1 .91 0.01 . 1 . . . . . . . . 26 1 77 . 1 1 12 12 LEU HD12 H 1 .91 0.01 . 1 . . . . . . . . 26 1 78 . 1 1 12 12 LEU HD13 H 1 .91 0.01 . 1 . . . . . . . . 26 1 79 . 1 1 12 12 LEU HD21 H 1 .91 0.01 . 1 . . . . . . . . 26 1 80 . 1 1 12 12 LEU HD22 H 1 .91 0.01 . 1 . . . . . . . . 26 1 81 . 1 1 12 12 LEU HD23 H 1 .91 0.01 . 1 . . . . . . . . 26 1 82 . 1 1 13 13 PRO HA H 1 4.46 0.01 . 1 . . . . . . . . 26 1 83 . 1 1 13 13 PRO HB2 H 1 1.89 0.01 . 2 . . . . . . . . 26 1 84 . 1 1 13 13 PRO HB3 H 1 2.28 0.01 . 2 . . . . . . . . 26 1 85 . 1 1 13 13 PRO HG2 H 1 2.11 0.01 . 1 . . . . . . . . 26 1 86 . 1 1 13 13 PRO HG3 H 1 2.11 0.01 . 1 . . . . . . . . 26 1 87 . 1 1 13 13 PRO HD2 H 1 3.45 0.01 . 2 . . . . . . . . 26 1 88 . 1 1 13 13 PRO HD3 H 1 3.76 0.01 . 2 . . . . . . . . 26 1 89 . 1 1 14 14 VAL H H 1 8.28 0.01 . 1 . . . . . . . . 26 1 90 . 1 1 14 14 VAL HA H 1 4.06 0.01 . 1 . . . . . . . . 26 1 91 . 1 1 14 14 VAL HB H 1 2.07 0.01 . 1 . . . . . . . . 26 1 92 . 1 1 14 14 VAL HG11 H 1 .96 0.01 . 2 . . . . . . . . 26 1 93 . 1 1 14 14 VAL HG12 H 1 .96 0.01 . 2 . . . . . . . . 26 1 94 . 1 1 14 14 VAL HG13 H 1 .96 0.01 . 2 . . . . . . . . 26 1 95 . 1 1 14 14 VAL HG21 H 1 .99 0.01 . 2 . . . . . . . . 26 1 96 . 1 1 14 14 VAL HG22 H 1 .99 0.01 . 2 . . . . . . . . 26 1 97 . 1 1 14 14 VAL HG23 H 1 .99 0.01 . 2 . . . . . . . . 26 1 98 . 1 1 15 15 LEU H H 1 8.39 0.01 . 1 . . . . . . . . 26 1 99 . 1 1 15 15 LEU HA H 1 4.38 0.01 . 1 . . . . . . . . 26 1 100 . 1 1 15 15 LEU HB2 H 1 1.63 0.01 . 2 . . . . . . . . 26 1 101 . 1 1 15 15 LEU HB3 H 1 1.68 0.01 . 2 . . . . . . . . 26 1 102 . 1 1 15 15 LEU HG H 1 1.68 0.01 . 1 . . . . . . . . 26 1 103 . 1 1 15 15 LEU HD11 H 1 .91 0.01 . 1 . . . . . . . . 26 1 104 . 1 1 15 15 LEU HD12 H 1 .91 0.01 . 1 . . . . . . . . 26 1 105 . 1 1 15 15 LEU HD13 H 1 .91 0.01 . 1 . . . . . . . . 26 1 106 . 1 1 15 15 LEU HD21 H 1 .91 0.01 . 1 . . . . . . . . 26 1 107 . 1 1 15 15 LEU HD22 H 1 .91 0.01 . 1 . . . . . . . . 26 1 108 . 1 1 15 15 LEU HD23 H 1 .91 0.01 . 1 . . . . . . . . 26 1 109 . 1 1 16 16 ASP H H 1 8.36 0.01 . 1 . . . . . . . . 26 1 110 . 1 1 16 16 ASP HA H 1 4.65 0.01 . 1 . . . . . . . . 26 1 111 . 1 1 16 16 ASP HB2 H 1 2.68 0.01 . 2 . . . . . . . . 26 1 112 . 1 1 16 16 ASP HB3 H 1 2.82 0.01 . 2 . . . . . . . . 26 1 113 . 1 1 17 17 GLN H H 1 8.34 0.01 . 1 . . . . . . . . 26 1 114 . 1 1 17 17 GLN HA H 1 4.35 0.01 . 1 . . . . . . . . 26 1 115 . 1 1 17 17 GLN HB2 H 1 2.02 0.01 . 2 . . . . . . . . 26 1 116 . 1 1 17 17 GLN HB3 H 1 2.08 0.01 . 2 . . . . . . . . 26 1 117 . 1 1 17 17 GLN HG2 H 1 2.36 0.01 . 1 . . . . . . . . 26 1 118 . 1 1 17 17 GLN HG3 H 1 2.36 0.01 . 1 . . . . . . . . 26 1 119 . 1 1 17 17 GLN HE21 H 1 6.91 0.01 . 2 . . . . . . . . 26 1 120 . 1 1 17 17 GLN HE22 H 1 7.61 0.01 . 2 . . . . . . . . 26 1 121 . 1 1 18 18 LEU H H 1 8.16 0.01 . 1 . . . . . . . . 26 1 122 . 1 1 18 18 LEU HA H 1 4.34 0.01 . 1 . . . . . . . . 26 1 123 . 1 1 18 18 LEU HB2 H 1 1.8 0.01 . 1 . . . . . . . . 26 1 124 . 1 1 18 18 LEU HB3 H 1 1.8 0.01 . 1 . . . . . . . . 26 1 125 . 1 1 18 18 LEU HG H 1 1.68 0.01 . 1 . . . . . . . . 26 1 126 . 1 1 18 18 LEU HD11 H 1 .91 0.01 . 1 . . . . . . . . 26 1 127 . 1 1 18 18 LEU HD12 H 1 .91 0.01 . 1 . . . . . . . . 26 1 128 . 1 1 18 18 LEU HD13 H 1 .91 0.01 . 1 . . . . . . . . 26 1 129 . 1 1 18 18 LEU HD21 H 1 .91 0.01 . 1 . . . . . . . . 26 1 130 . 1 1 18 18 LEU HD22 H 1 .91 0.01 . 1 . . . . . . . . 26 1 131 . 1 1 18 18 LEU HD23 H 1 .91 0.01 . 1 . . . . . . . . 26 1 132 . 1 1 19 19 THR H H 1 8.09 0.01 . 1 . . . . . . . . 26 1 133 . 1 1 19 19 THR HA H 1 4.34 0.01 . 1 . . . . . . . . 26 1 134 . 1 1 19 19 THR HB H 1 4.22 0.01 . 1 . . . . . . . . 26 1 135 . 1 1 19 19 THR HG21 H 1 1.23 0.01 . 1 . . . . . . . . 26 1 136 . 1 1 19 19 THR HG22 H 1 1.23 0.01 . 1 . . . . . . . . 26 1 137 . 1 1 19 19 THR HG23 H 1 1.23 0.01 . 1 . . . . . . . . 26 1 138 . 1 1 20 20 ASP H H 1 8.37 0.01 . 1 . . . . . . . . 26 1 139 . 1 1 20 20 ASP HA H 1 4.96 0.01 . 1 . . . . . . . . 26 1 140 . 1 1 20 20 ASP HB2 H 1 2.59 0.01 . 2 . . . . . . . . 26 1 141 . 1 1 20 20 ASP HB3 H 1 2.8 0.01 . 2 . . . . . . . . 26 1 142 . 1 1 21 21 PRO HA H 1 4.72 0.01 . 1 . . . . . . . . 26 1 143 . 1 1 21 21 PRO HG2 H 1 2.01 0.01 . 2 . . . . . . . . 26 1 144 . 1 1 21 21 PRO HG3 H 1 2.08 0.01 . 2 . . . . . . . . 26 1 145 . 1 1 21 21 PRO HD2 H 1 3.69 0.01 . 2 . . . . . . . . 26 1 146 . 1 1 21 21 PRO HD3 H 1 3.82 0.01 . 2 . . . . . . . . 26 1 147 . 1 1 22 22 PRO HA H 1 4.35 0.01 . 1 . . . . . . . . 26 1 148 . 1 1 22 22 PRO HG2 H 1 2.06 0.01 . 1 . . . . . . . . 26 1 149 . 1 1 22 22 PRO HG3 H 1 2.06 0.01 . 1 . . . . . . . . 26 1 150 . 1 1 22 22 PRO HD2 H 1 3.65 0.01 . 2 . . . . . . . . 26 1 151 . 1 1 22 22 PRO HD3 H 1 3.76 0.01 . 2 . . . . . . . . 26 1 stop_ save_