################################### # 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 301 _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 . 301 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 HIS HA H 1 3.64 . . 1 . . . . . . . . 301 1 2 . 1 1 1 1 HIS HB2 H 1 2.59 . . 2 . . . . . . . . 301 1 3 . 1 1 1 1 HIS HB3 H 1 2.86 . . 2 . . . . . . . . 301 1 4 . 1 1 2 2 SER H H 1 9.2 . . 1 . . . . . . . . 301 1 5 . 1 1 2 2 SER HA H 1 4.31 . . 1 . . . . . . . . 301 1 6 . 1 1 2 2 SER HB2 H 1 3.63 . . 2 . . . . . . . . 301 1 7 . 1 1 2 2 SER HB3 H 1 3.47 . . 2 . . . . . . . . 301 1 8 . 1 1 3 3 ASP H H 1 8.11 . . 1 . . . . . . . . 301 1 9 . 1 1 3 3 ASP HA H 1 4.42 . . 1 . . . . . . . . 301 1 10 . 1 1 3 3 ASP HB2 H 1 2.35 . . 2 . . . . . . . . 301 1 11 . 1 1 3 3 ASP HB3 H 1 2.58 . . 2 . . . . . . . . 301 1 12 . 1 1 4 4 GLY H H 1 8.38 . . 1 . . . . . . . . 301 1 13 . 1 1 4 4 GLY HA2 H 1 3.74 . . 2 . . . . . . . . 301 1 14 . 1 1 4 4 GLY HA3 H 1 3.53 . . 2 . . . . . . . . 301 1 15 . 1 1 5 5 THR H H 1 8.13 . . 1 . . . . . . . . 301 1 16 . 1 1 5 5 THR HA H 1 4.13 . . 1 . . . . . . . . 301 1 17 . 1 1 5 5 THR HB H 1 4.08 . . 1 . . . . . . . . 301 1 18 . 1 1 5 5 THR HG21 H 1 .92 . . 1 . . . . . . . . 301 1 19 . 1 1 5 5 THR HG22 H 1 .92 . . 1 . . . . . . . . 301 1 20 . 1 1 5 5 THR HG23 H 1 .92 . . 1 . . . . . . . . 301 1 21 . 1 1 6 6 PHE H H 1 8.53 . . 1 . . . . . . . . 301 1 22 . 1 1 6 6 PHE HA H 1 4.29 . . 1 . . . . . . . . 301 1 23 . 1 1 6 6 PHE HB2 H 1 3.07 . . 2 . . . . . . . . 301 1 24 . 1 1 6 6 PHE HB3 H 1 3.02 . . 2 . . . . . . . . 301 1 25 . 1 1 7 7 THR H H 1 8.15 . . 1 . . . . . . . . 301 1 26 . 1 1 7 7 THR HA H 1 3.96 . . 1 . . . . . . . . 301 1 27 . 1 1 7 7 THR HB H 1 3.97 . . 1 . . . . . . . . 301 1 28 . 1 1 7 7 THR HG21 H 1 1.04 . . 1 . . . . . . . . 301 1 29 . 1 1 7 7 THR HG22 H 1 1.04 . . 1 . . . . . . . . 301 1 30 . 1 1 7 7 THR HG23 H 1 1.04 . . 1 . . . . . . . . 301 1 31 . 1 1 8 8 SER H H 1 8.02 . . 1 . . . . . . . . 301 1 32 . 1 1 8 8 SER HA H 1 4.18 . . 1 . . . . . . . . 301 1 33 . 1 1 8 8 SER HB2 H 1 3.77 . . 2 . . . . . . . . 301 1 34 . 1 1 8 8 SER HB3 H 1 3.6 . . 2 . . . . . . . . 301 1 35 . 1 1 9 9 GLU H H 1 8.2 . . 1 . . . . . . . . 301 1 36 . 1 1 9 9 GLU HA H 1 4.26 . . 1 . . . . . . . . 301 1 37 . 1 1 9 9 GLU HB2 H 1 1.81 . . 2 . . . . . . . . 301 1 38 . 1 1 9 9 GLU HB3 H 1 1.84 . . 2 . . . . . . . . 301 1 39 . 1 1 9 9 GLU HG2 H 1 2.05 . . 1 . . . . . . . . 301 1 40 . 1 1 9 9 GLU HG3 H 1 2.05 . . 1 . . . . . . . . 301 1 41 . 1 1 10 10 LEU H H 1 8.11 . . 1 . . . . . . . . 301 1 42 . 1 1 10 10 LEU HA H 1 4 . . 1 . . . . . . . . 301 1 43 . 1 1 10 10 LEU HB2 H 1 1.61 . . 2 . . . . . . . . 301 1 44 . 1 1 10 10 LEU HB3 H 1 1.46 . . 2 . . . . . . . . 301 1 45 . 1 1 10 10 LEU HG H 1 1.81 . . 1 . . . . . . . . 301 1 46 . 1 1 10 10 LEU HD11 H 1 .97 . . 1 . . . . . . . . 301 1 47 . 1 1 10 10 LEU HD12 H 1 .97 . . 1 . . . . . . . . 301 1 48 . 1 1 10 10 LEU HD13 H 1 .97 . . 1 . . . . . . . . 301 1 49 . 1 1 10 10 LEU HD21 H 1 .97 . . 1 . . . . . . . . 301 1 50 . 1 1 10 10 LEU HD22 H 1 .97 . . 1 . . . . . . . . 301 1 51 . 1 1 10 10 LEU HD23 H 1 .97 . . 1 . . . . . . . . 301 1 52 . 1 1 11 11 SER H H 1 7.73 . . 1 . . . . . . . . 301 1 53 . 1 1 11 11 SER HA H 1 4.07 . . 1 . . . . . . . . 301 1 54 . 1 1 11 11 SER HB2 H 1 3.75 . . 2 . . . . . . . . 301 1 55 . 1 1 11 11 SER HB3 H 1 3.66 . . 2 . . . . . . . . 301 1 56 . 1 1 12 12 ARG H H 1 7.96 . . 1 . . . . . . . . 301 1 57 . 1 1 12 12 ARG HA H 1 3.98 . . 1 . . . . . . . . 301 1 58 . 1 1 12 12 ARG HD2 H 1 3.04 . . 1 . . . . . . . . 301 1 59 . 1 1 12 12 ARG HD3 H 1 3.04 . . 1 . . . . . . . . 301 1 60 . 1 1 13 13 LEU H H 1 7.92 . . 1 . . . . . . . . 301 1 61 . 1 1 13 13 LEU HA H 1 4 . . 1 . . . . . . . . 301 1 62 . 1 1 13 13 LEU HB2 H 1 1.6 . . 1 . . . . . . . . 301 1 63 . 1 1 13 13 LEU HB3 H 1 1.6 . . 1 . . . . . . . . 301 1 64 . 1 1 13 13 LEU HG H 1 1.79 . . 1 . . . . . . . . 301 1 65 . 1 1 13 13 LEU HD11 H 1 .8 . . 2 . . . . . . . . 301 1 66 . 1 1 13 13 LEU HD12 H 1 .8 . . 2 . . . . . . . . 301 1 67 . 1 1 13 13 LEU HD13 H 1 .8 . . 2 . . . . . . . . 301 1 68 . 1 1 13 13 LEU HD21 H 1 .85 . . 2 . . . . . . . . 301 1 69 . 1 1 13 13 LEU HD22 H 1 .85 . . 2 . . . . . . . . 301 1 70 . 1 1 13 13 LEU HD23 H 1 .85 . . 2 . . . . . . . . 301 1 71 . 1 1 14 14 ARG H H 1 7.91 . . 1 . . . . . . . . 301 1 72 . 1 1 14 14 ARG HA H 1 4 . . 1 . . . . . . . . 301 1 73 . 1 1 14 14 ARG HB2 H 1 1.6 . . 1 . . . . . . . . 301 1 74 . 1 1 14 14 ARG HB3 H 1 1.6 . . 1 . . . . . . . . 301 1 75 . 1 1 14 14 ARG HD2 H 1 3.02 . . 1 . . . . . . . . 301 1 76 . 1 1 14 14 ARG HD3 H 1 3.02 . . 1 . . . . . . . . 301 1 77 . 1 1 15 15 ASP H H 1 7.96 . . 1 . . . . . . . . 301 1 78 . 1 1 15 15 ASP HA H 1 4.53 . . 1 . . . . . . . . 301 1 79 . 1 1 15 15 ASP HB2 H 1 2.44 . . 1 . . . . . . . . 301 1 80 . 1 1 15 15 ASP HB3 H 1 2.44 . . 1 . . . . . . . . 301 1 81 . 1 1 16 16 SER H H 1 8.27 . . 1 . . . . . . . . 301 1 82 . 1 1 16 16 SER HA H 1 4.03 . . 1 . . . . . . . . 301 1 83 . 1 1 16 16 SER HB2 H 1 3.78 . . 2 . . . . . . . . 301 1 84 . 1 1 16 16 SER HB3 H 1 3.7 . . 2 . . . . . . . . 301 1 85 . 1 1 17 17 ALA H H 1 8.05 . . 1 . . . . . . . . 301 1 86 . 1 1 17 17 ALA HA H 1 4.12 . . 1 . . . . . . . . 301 1 87 . 1 1 17 17 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 301 1 88 . 1 1 17 17 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 301 1 89 . 1 1 17 17 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 301 1 90 . 1 1 18 18 ARG H H 1 7.93 . . 1 . . . . . . . . 301 1 91 . 1 1 18 18 ARG HA H 1 3.93 . . 1 . . . . . . . . 301 1 92 . 1 1 18 18 ARG HB2 H 1 1.77 . . 2 . . . . . . . . 301 1 93 . 1 1 18 18 ARG HB3 H 1 1.79 . . 2 . . . . . . . . 301 1 94 . 1 1 18 18 ARG HD2 H 1 3.07 . . 2 . . . . . . . . 301 1 95 . 1 1 18 18 ARG HD3 H 1 3.16 . . 2 . . . . . . . . 301 1 96 . 1 1 19 19 LEU H H 1 7.88 . . 1 . . . . . . . . 301 1 97 . 1 1 19 19 LEU HA H 1 4.02 . . 1 . . . . . . . . 301 1 98 . 1 1 19 19 LEU HB2 H 1 1.64 . . 2 . . . . . . . . 301 1 99 . 1 1 19 19 LEU HB3 H 1 1.53 . . 2 . . . . . . . . 301 1 100 . 1 1 19 19 LEU HD11 H 1 .86 . . 2 . . . . . . . . 301 1 101 . 1 1 19 19 LEU HD12 H 1 .86 . . 2 . . . . . . . . 301 1 102 . 1 1 19 19 LEU HD13 H 1 .86 . . 2 . . . . . . . . 301 1 103 . 1 1 19 19 LEU HD21 H 1 .82 . . 2 . . . . . . . . 301 1 104 . 1 1 19 19 LEU HD22 H 1 .82 . . 2 . . . . . . . . 301 1 105 . 1 1 19 19 LEU HD23 H 1 .82 . . 2 . . . . . . . . 301 1 106 . 1 1 20 20 GLN H H 1 7.97 . . 1 . . . . . . . . 301 1 107 . 1 1 20 20 GLN HA H 1 3.93 . . 1 . . . . . . . . 301 1 108 . 1 1 20 20 GLN HB2 H 1 1.93 . . 1 . . . . . . . . 301 1 109 . 1 1 20 20 GLN HB3 H 1 1.93 . . 1 . . . . . . . . 301 1 110 . 1 1 20 20 GLN HG2 H 1 2.21 . . 2 . . . . . . . . 301 1 111 . 1 1 20 20 GLN HG3 H 1 2.1 . . 2 . . . . . . . . 301 1 112 . 1 1 21 21 ARG H H 1 7.78 . . 1 . . . . . . . . 301 1 113 . 1 1 21 21 ARG HA H 1 4.02 . . 1 . . . . . . . . 301 1 114 . 1 1 21 21 ARG HB2 H 1 1.4 . . 2 . . . . . . . . 301 1 115 . 1 1 21 21 ARG HB3 H 1 1.62 . . 2 . . . . . . . . 301 1 116 . 1 1 21 21 ARG HD2 H 1 3.03 . . 1 . . . . . . . . 301 1 117 . 1 1 21 21 ARG HD3 H 1 3.03 . . 1 . . . . . . . . 301 1 118 . 1 1 22 22 LEU H H 1 7.75 . . 1 . . . . . . . . 301 1 119 . 1 1 22 22 LEU HA H 1 4.03 . . 1 . . . . . . . . 301 1 120 . 1 1 22 22 LEU HB2 H 1 1.64 . . 1 . . . . . . . . 301 1 121 . 1 1 22 22 LEU HB3 H 1 1.64 . . 1 . . . . . . . . 301 1 122 . 1 1 23 23 LEU H H 1 7.73 . . 1 . . . . . . . . 301 1 123 . 1 1 23 23 LEU HA H 1 4.04 . . 1 . . . . . . . . 301 1 124 . 1 1 23 23 LEU HB2 H 1 1.65 . . 1 . . . . . . . . 301 1 125 . 1 1 23 23 LEU HB3 H 1 1.65 . . 1 . . . . . . . . 301 1 126 . 1 1 24 24 GLN H H 1 7.71 . . 1 . . . . . . . . 301 1 127 . 1 1 24 24 GLN HA H 1 4.04 . . 1 . . . . . . . . 301 1 128 . 1 1 24 24 GLN HB2 H 1 1.89 . . 1 . . . . . . . . 301 1 129 . 1 1 24 24 GLN HB3 H 1 1.89 . . 1 . . . . . . . . 301 1 130 . 1 1 24 24 GLN HG2 H 1 2.1 . . 2 . . . . . . . . 301 1 131 . 1 1 24 24 GLN HG3 H 1 2.23 . . 2 . . . . . . . . 301 1 132 . 1 1 25 25 GLY H H 1 7.86 . . 1 . . . . . . . . 301 1 133 . 1 1 25 25 GLY HA2 H 1 3.67 . . 1 . . . . . . . . 301 1 134 . 1 1 25 25 GLY HA3 H 1 3.67 . . 1 . . . . . . . . 301 1 135 . 1 1 26 26 LEU H H 1 7.71 . . 1 . . . . . . . . 301 1 136 . 1 1 26 26 LEU HA H 1 4.26 . . 1 . . . . . . . . 301 1 137 . 1 1 26 26 LEU HB2 H 1 1.53 . . 2 . . . . . . . . 301 1 138 . 1 1 26 26 LEU HB3 H 1 1.62 . . 2 . . . . . . . . 301 1 139 . 1 1 26 26 LEU HD11 H 1 .81 . . 1 . . . . . . . . 301 1 140 . 1 1 26 26 LEU HD12 H 1 .81 . . 1 . . . . . . . . 301 1 141 . 1 1 26 26 LEU HD13 H 1 .81 . . 1 . . . . . . . . 301 1 142 . 1 1 26 26 LEU HD21 H 1 .81 . . 1 . . . . . . . . 301 1 143 . 1 1 26 26 LEU HD22 H 1 .81 . . 1 . . . . . . . . 301 1 144 . 1 1 26 26 LEU HD23 H 1 .81 . . 1 . . . . . . . . 301 1 145 . 1 1 27 27 VAL H H 1 7.44 . . 1 . . . . . . . . 301 1 146 . 1 1 27 27 VAL HA H 1 4.02 . . 1 . . . . . . . . 301 1 147 . 1 1 27 27 VAL HB H 1 1.96 . . 1 . . . . . . . . 301 1 stop_ save_