################################### # 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 314 _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 . 314 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 4.18 . . 1 . . . . . . . . 314 1 2 . 1 1 1 1 ARG HB2 H 1 1.98 . . 1 . . . . . . . . 314 1 3 . 1 1 1 1 ARG HB3 H 1 1.98 . . 1 . . . . . . . . 314 1 4 . 1 1 2 2 VAL H H 1 8.49 . . 1 . . . . . . . . 314 1 5 . 1 1 2 2 VAL HA H 1 4.27 . . 1 . . . . . . . . 314 1 6 . 1 1 2 2 VAL HB H 1 2.09 . . 1 . . . . . . . . 314 1 7 . 1 1 2 2 VAL HG11 H 1 .96 . . 2 . . . . . . . . 314 1 8 . 1 1 2 2 VAL HG12 H 1 .96 . . 2 . . . . . . . . 314 1 9 . 1 1 2 2 VAL HG13 H 1 .96 . . 2 . . . . . . . . 314 1 10 . 1 1 2 2 VAL HG21 H 1 .98 . . 2 . . . . . . . . 314 1 11 . 1 1 2 2 VAL HG22 H 1 .98 . . 2 . . . . . . . . 314 1 12 . 1 1 2 2 VAL HG23 H 1 .98 . . 2 . . . . . . . . 314 1 13 . 1 1 3 3 CYS H H 1 8.61 . . 1 . . . . . . . . 314 1 14 . 1 1 3 3 CYS HA H 1 5.05 . . 1 . . . . . . . . 314 1 15 . 1 1 3 3 CYS HB2 H 1 2.85 . . 2 . . . . . . . . 314 1 16 . 1 1 3 3 CYS HB3 H 1 3.09 . . 2 . . . . . . . . 314 1 17 . 1 1 4 4 PRO HA H 1 4.49 . . 1 . . . . . . . . 314 1 18 . 1 1 4 4 PRO HB2 H 1 1.88 . . 2 . . . . . . . . 314 1 19 . 1 1 4 4 PRO HB3 H 1 2.41 . . 2 . . . . . . . . 314 1 20 . 1 1 4 4 PRO HG2 H 1 1.88 . . 2 . . . . . . . . 314 1 21 . 1 1 4 4 PRO HG3 H 1 2.09 . . 2 . . . . . . . . 314 1 22 . 1 1 4 4 PRO HD2 H 1 3.85 . . 2 . . . . . . . . 314 1 23 . 1 1 4 4 PRO HD3 H 1 3.99 . . 2 . . . . . . . . 314 1 24 . 1 1 5 5 ARG H H 1 8.61 . . 1 . . . . . . . . 314 1 25 . 1 1 5 5 ARG HA H 1 4.47 . . 1 . . . . . . . . 314 1 26 . 1 1 5 5 ARG HB2 H 1 1.6 . . 2 . . . . . . . . 314 1 27 . 1 1 5 5 ARG HB3 H 1 1.99 . . 2 . . . . . . . . 314 1 28 . 1 1 6 6 ILE H H 1 7.56 . . 1 . . . . . . . . 314 1 29 . 1 1 6 6 ILE HA H 1 4.28 . . 1 . . . . . . . . 314 1 30 . 1 1 6 6 ILE HB H 1 1.73 . . 1 . . . . . . . . 314 1 31 . 1 1 6 6 ILE HG12 H 1 1.1 . . 2 . . . . . . . . 314 1 32 . 1 1 6 6 ILE HG13 H 1 1.44 . . 2 . . . . . . . . 314 1 33 . 1 1 6 6 ILE HG21 H 1 .92 . . 1 . . . . . . . . 314 1 34 . 1 1 6 6 ILE HG22 H 1 .92 . . 1 . . . . . . . . 314 1 35 . 1 1 6 6 ILE HG23 H 1 .92 . . 1 . . . . . . . . 314 1 36 . 1 1 6 6 ILE HD11 H 1 .93 . . 1 . . . . . . . . 314 1 37 . 1 1 6 6 ILE HD12 H 1 .93 . . 1 . . . . . . . . 314 1 38 . 1 1 6 6 ILE HD13 H 1 .93 . . 1 . . . . . . . . 314 1 39 . 1 1 7 7 LEU H H 1 8.78 . . 1 . . . . . . . . 314 1 40 . 1 1 7 7 LEU HA H 1 4.47 . . 1 . . . . . . . . 314 1 41 . 1 1 7 7 LEU HB2 H 1 1.79 . . 1 . . . . . . . . 314 1 42 . 1 1 7 7 LEU HB3 H 1 1.79 . . 1 . . . . . . . . 314 1 43 . 1 1 8 8 MET H H 1 9.11 . . 1 . . . . . . . . 314 1 44 . 1 1 8 8 MET HA H 1 4.71 . . 1 . . . . . . . . 314 1 45 . 1 1 8 8 MET HB2 H 1 1.92 . . 2 . . . . . . . . 314 1 46 . 1 1 8 8 MET HB3 H 1 2.12 . . 2 . . . . . . . . 314 1 47 . 1 1 8 8 MET HG2 H 1 2.56 . . 2 . . . . . . . . 314 1 48 . 1 1 8 8 MET HG3 H 1 2.71 . . 2 . . . . . . . . 314 1 49 . 1 1 8 8 MET HE1 H 1 2.26 . . 1 . . . . . . . . 314 1 50 . 1 1 8 8 MET HE2 H 1 2.26 . . 1 . . . . . . . . 314 1 51 . 1 1 8 8 MET HE3 H 1 2.26 . . 1 . . . . . . . . 314 1 52 . 1 1 9 9 LYS H H 1 8.69 . . 1 . . . . . . . . 314 1 53 . 1 1 9 9 LYS HA H 1 4.65 . . 1 . . . . . . . . 314 1 54 . 1 1 9 9 LYS HB2 H 1 1.71 . . 1 . . . . . . . . 314 1 55 . 1 1 9 9 LYS HB3 H 1 1.71 . . 1 . . . . . . . . 314 1 56 . 1 1 10 10 CYS H H 1 8.19 . . 1 . . . . . . . . 314 1 57 . 1 1 10 10 CYS HA H 1 4.92 . . 1 . . . . . . . . 314 1 58 . 1 1 10 10 CYS HB2 H 1 3.19 . . 1 . . . . . . . . 314 1 59 . 1 1 10 10 CYS HB3 H 1 3.19 . . 1 . . . . . . . . 314 1 60 . 1 1 11 11 LYS H H 1 8.89 . . 1 . . . . . . . . 314 1 61 . 1 1 11 11 LYS HA H 1 4.51 . . 1 . . . . . . . . 314 1 62 . 1 1 11 11 LYS HB2 H 1 1.19 . . 1 . . . . . . . . 314 1 63 . 1 1 11 11 LYS HB3 H 1 1.19 . . 1 . . . . . . . . 314 1 64 . 1 1 12 12 LYS H H 1 8.02 . . 1 . . . . . . . . 314 1 65 . 1 1 12 12 LYS HA H 1 4.78 . . 1 . . . . . . . . 314 1 66 . 1 1 12 12 LYS HB2 H 1 1.86 . . 2 . . . . . . . . 314 1 67 . 1 1 12 12 LYS HB3 H 1 2.04 . . 2 . . . . . . . . 314 1 68 . 1 1 13 13 ASP H H 1 9.5 . . 1 . . . . . . . . 314 1 69 . 1 1 13 13 ASP HA H 1 4.22 . . 1 . . . . . . . . 314 1 70 . 1 1 13 13 ASP HB2 H 1 3.19 . . 1 . . . . . . . . 314 1 71 . 1 1 13 13 ASP HB3 H 1 3.19 . . 1 . . . . . . . . 314 1 72 . 1 1 14 14 SER H H 1 8.23 . . 1 . . . . . . . . 314 1 73 . 1 1 14 14 SER HA H 1 4.41 . . 1 . . . . . . . . 314 1 74 . 1 1 14 14 SER HB2 H 1 3.92 . . 2 . . . . . . . . 314 1 75 . 1 1 14 14 SER HB3 H 1 4.22 . . 2 . . . . . . . . 314 1 76 . 1 1 15 15 ASP H H 1 7.75 . . 1 . . . . . . . . 314 1 77 . 1 1 15 15 ASP HA H 1 4.76 . . 1 . . . . . . . . 314 1 78 . 1 1 15 15 ASP HB2 H 1 3.03 . . 2 . . . . . . . . 314 1 79 . 1 1 15 15 ASP HB3 H 1 3.09 . . 2 . . . . . . . . 314 1 80 . 1 1 16 16 CYS H H 1 7.79 . . 1 . . . . . . . . 314 1 81 . 1 1 16 16 CYS HA H 1 5.01 . . 1 . . . . . . . . 314 1 82 . 1 1 16 16 CYS HB2 H 1 2.83 . . 2 . . . . . . . . 314 1 83 . 1 1 16 16 CYS HB3 H 1 3.27 . . 2 . . . . . . . . 314 1 84 . 1 1 17 17 LEU H H 1 8.58 . . 1 . . . . . . . . 314 1 85 . 1 1 17 17 LEU HA H 1 4.38 . . 1 . . . . . . . . 314 1 86 . 1 1 17 17 LEU HB2 H 1 1.77 . . 1 . . . . . . . . 314 1 87 . 1 1 17 17 LEU HB3 H 1 1.77 . . 1 . . . . . . . . 314 1 88 . 1 1 18 18 ALA H H 1 8.41 . . 1 . . . . . . . . 314 1 89 . 1 1 18 18 ALA HA H 1 4.11 . . 1 . . . . . . . . 314 1 90 . 1 1 18 18 ALA HB1 H 1 3.7 . . 1 . . . . . . . . 314 1 91 . 1 1 18 18 ALA HB2 H 1 3.7 . . 1 . . . . . . . . 314 1 92 . 1 1 18 18 ALA HB3 H 1 3.7 . . 1 . . . . . . . . 314 1 93 . 1 1 19 19 GLU H H 1 8.28 . . 1 . . . . . . . . 314 1 94 . 1 1 19 19 GLU HA H 1 4.41 . . 1 . . . . . . . . 314 1 95 . 1 1 19 19 GLU HB2 H 1 2.39 . . 1 . . . . . . . . 314 1 96 . 1 1 19 19 GLU HB3 H 1 2.39 . . 1 . . . . . . . . 314 1 97 . 1 1 19 19 GLU HG2 H 1 2.58 . . 1 . . . . . . . . 314 1 98 . 1 1 19 19 GLU HG3 H 1 2.58 . . 1 . . . . . . . . 314 1 99 . 1 1 20 20 CYS HA H 1 4.95 . . 1 . . . . . . . . 314 1 100 . 1 1 20 20 CYS HB2 H 1 3.26 . . 2 . . . . . . . . 314 1 101 . 1 1 20 20 CYS HB3 H 1 3.5 . . 2 . . . . . . . . 314 1 102 . 1 1 21 21 VAL H H 1 9.05 . . 1 . . . . . . . . 314 1 103 . 1 1 21 21 VAL HA H 1 4.41 . . 1 . . . . . . . . 314 1 104 . 1 1 21 21 VAL HB H 1 2.11 . . 1 . . . . . . . . 314 1 105 . 1 1 21 21 VAL HG11 H 1 .85 . . 2 . . . . . . . . 314 1 106 . 1 1 21 21 VAL HG12 H 1 .85 . . 2 . . . . . . . . 314 1 107 . 1 1 21 21 VAL HG13 H 1 .85 . . 2 . . . . . . . . 314 1 108 . 1 1 21 21 VAL HG21 H 1 .93 . . 2 . . . . . . . . 314 1 109 . 1 1 21 21 VAL HG22 H 1 .93 . . 2 . . . . . . . . 314 1 110 . 1 1 21 21 VAL HG23 H 1 .93 . . 2 . . . . . . . . 314 1 111 . 1 1 22 22 CYS H H 1 8.41 . . 1 . . . . . . . . 314 1 112 . 1 1 22 22 CYS HA H 1 4.95 . . 1 . . . . . . . . 314 1 113 . 1 1 22 22 CYS HB2 H 1 2.53 . . 2 . . . . . . . . 314 1 114 . 1 1 22 22 CYS HB3 H 1 2.89 . . 2 . . . . . . . . 314 1 115 . 1 1 23 23 LEU H H 1 8.39 . . 1 . . . . . . . . 314 1 116 . 1 1 23 23 LEU HA H 1 4.55 . . 1 . . . . . . . . 314 1 117 . 1 1 23 23 LEU HB2 H 1 2 . . 1 . . . . . . . . 314 1 118 . 1 1 23 23 LEU HB3 H 1 2 . . 1 . . . . . . . . 314 1 119 . 1 1 24 24 GLU H H 1 8.5 . . 1 . . . . . . . . 314 1 120 . 1 1 24 24 GLU HA H 1 4.11 . . 1 . . . . . . . . 314 1 121 . 1 1 24 24 GLU HB2 H 1 1.99 . . 2 . . . . . . . . 314 1 122 . 1 1 24 24 GLU HB3 H 1 2.1 . . 2 . . . . . . . . 314 1 123 . 1 1 24 24 GLU HG2 H 1 2.36 . . 1 . . . . . . . . 314 1 124 . 1 1 24 24 GLU HG3 H 1 2.36 . . 1 . . . . . . . . 314 1 125 . 1 1 25 25 HIS H H 1 8.36 . . 1 . . . . . . . . 314 1 126 . 1 1 25 25 HIS HA H 1 4.76 . . 1 . . . . . . . . 314 1 127 . 1 1 25 25 HIS HB2 H 1 3.5 . . 2 . . . . . . . . 314 1 128 . 1 1 25 25 HIS HB3 H 1 3.7 . . 2 . . . . . . . . 314 1 129 . 1 1 25 25 HIS HD2 H 1 7.41 . . 1 . . . . . . . . 314 1 130 . 1 1 25 25 HIS HE1 H 1 7.74 . . 1 . . . . . . . . 314 1 131 . 1 1 26 26 GLY H H 1 8.41 . . 1 . . . . . . . . 314 1 132 . 1 1 26 26 GLY HA2 H 1 4.1 . . 2 . . . . . . . . 314 1 133 . 1 1 26 26 GLY HA3 H 1 3.91 . . 2 . . . . . . . . 314 1 134 . 1 1 27 27 TYR H H 1 7.02 . . 1 . . . . . . . . 314 1 135 . 1 1 27 27 TYR HA H 1 5.45 . . 1 . . . . . . . . 314 1 136 . 1 1 27 27 TYR HB2 H 1 2.8 . . 2 . . . . . . . . 314 1 137 . 1 1 27 27 TYR HB3 H 1 3.14 . . 2 . . . . . . . . 314 1 138 . 1 1 27 27 TYR HD1 H 1 7 . . 1 . . . . . . . . 314 1 139 . 1 1 27 27 TYR HD2 H 1 7 . . 1 . . . . . . . . 314 1 140 . 1 1 27 27 TYR HE1 H 1 6.8 . . 1 . . . . . . . . 314 1 141 . 1 1 27 27 TYR HE2 H 1 6.8 . . 1 . . . . . . . . 314 1 142 . 1 1 28 28 CYS H H 1 8.7 . . 1 . . . . . . . . 314 1 143 . 1 1 28 28 CYS HA H 1 5.39 . . 1 . . . . . . . . 314 1 144 . 1 1 28 28 CYS HB2 H 1 3.03 . . 2 . . . . . . . . 314 1 145 . 1 1 28 28 CYS HB3 H 1 3.91 . . 2 . . . . . . . . 314 1 146 . 1 1 29 29 GLY H H 1 9.74 . . 1 . . . . . . . . 314 1 147 . 1 1 29 29 GLY HA2 H 1 4 . . 2 . . . . . . . . 314 1 148 . 1 1 29 29 GLY HA3 H 1 4.44 . . 2 . . . . . . . . 314 1 stop_ save_