################################### # 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_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4194 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _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 $sample_one . 4194 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 GLY HA2 H 1 3.91 . . 1 . . . . . . . . 4194 1 2 . 1 1 1 1 GLY HA3 H 1 3.91 . . 1 . . . . . . . . 4194 1 3 . 1 1 2 2 ILE H H 1 9.15 . . 1 . . . . . . . . 4194 1 4 . 1 1 2 2 ILE HA H 1 4.07 . . 1 . . . . . . . . 4194 1 5 . 1 1 2 2 ILE HB H 1 1.93 . . 1 . . . . . . . . 4194 1 6 . 1 1 2 2 ILE HG12 H 1 1.07 . . 1 . . . . . . . . 4194 1 7 . 1 1 2 2 ILE HG13 H 1 1.07 . . 1 . . . . . . . . 4194 1 8 . 1 1 3 3 GLY H H 1 9.05 . . 1 . . . . . . . . 4194 1 9 . 1 1 3 3 GLY HA2 H 1 3.80 . . 2 . . . . . . . . 4194 1 10 . 1 1 3 3 GLY HA3 H 1 3.90 . . 2 . . . . . . . . 4194 1 11 . 1 1 4 4 ALA H H 1 8.01 . . 1 . . . . . . . . 4194 1 12 . 1 1 4 4 ALA HA H 1 4.12 . . 1 . . . . . . . . 4194 1 13 . 1 1 4 4 ALA HB1 H 1 1.58 . . 1 . . . . . . . . 4194 1 14 . 1 1 4 4 ALA HB2 H 1 1.58 . . 1 . . . . . . . . 4194 1 15 . 1 1 4 4 ALA HB3 H 1 1.58 . . 1 . . . . . . . . 4194 1 16 . 1 1 5 5 VAL H H 1 7.58 . . 1 . . . . . . . . 4194 1 17 . 1 1 5 5 VAL HA H 1 3.61 . . 1 . . . . . . . . 4194 1 18 . 1 1 5 5 VAL HB H 1 2.35 . . 1 . . . . . . . . 4194 1 19 . 1 1 5 5 VAL HG11 H 1 1.14 . . 2 . . . . . . . . 4194 1 20 . 1 1 5 5 VAL HG12 H 1 1.14 . . 2 . . . . . . . . 4194 1 21 . 1 1 5 5 VAL HG13 H 1 1.14 . . 2 . . . . . . . . 4194 1 22 . 1 1 5 5 VAL HG21 H 1 1.35 . . 1 . . . . . . . . 4194 1 23 . 1 1 5 5 VAL HG22 H 1 1.35 . . 1 . . . . . . . . 4194 1 24 . 1 1 5 5 VAL HG23 H 1 1.35 . . 1 . . . . . . . . 4194 1 25 . 1 1 12 12 GLY H H 1 8.26 . . 1 . . . . . . . . 4194 1 26 . 1 1 12 12 GLY HA2 H 1 4.14 . . 2 . . . . . . . . 4194 1 27 . 1 1 12 12 GLY HA3 H 1 4.02 . . 2 . . . . . . . . 4194 1 28 . 1 1 13 13 LEU H H 1 8.37 . . 1 . . . . . . . . 4194 1 29 . 1 1 13 13 LEU HA H 1 4.54 . . 1 . . . . . . . . 4194 1 30 . 1 1 13 13 LEU HB2 H 1 1.81 . . 1 . . . . . . . . 4194 1 31 . 1 1 13 13 LEU HB3 H 1 1.81 . . 1 . . . . . . . . 4194 1 32 . 1 1 13 13 LEU HG H 1 1.58 . . 1 . . . . . . . . 4194 1 33 . 1 1 13 13 LEU HD11 H 1 1.02 . . 1 . . . . . . . . 4194 1 34 . 1 1 13 13 LEU HD12 H 1 1.02 . . 1 . . . . . . . . 4194 1 35 . 1 1 13 13 LEU HD13 H 1 1.02 . . 1 . . . . . . . . 4194 1 36 . 1 1 13 13 LEU HD21 H 1 1.02 . . 1 . . . . . . . . 4194 1 37 . 1 1 13 13 LEU HD22 H 1 1.02 . . 1 . . . . . . . . 4194 1 38 . 1 1 13 13 LEU HD23 H 1 1.02 . . 1 . . . . . . . . 4194 1 39 . 1 1 14 14 DPR HA H 1 4.41 . . 1 . . . . . . . . 4194 1 40 . 1 1 14 14 DPR HB2 H 1 2.31 . . 2 . . . . . . . . 4194 1 41 . 1 1 14 14 DPR HB3 H 1 2.09 . . 2 . . . . . . . . 4194 1 42 . 1 1 14 14 DPR HG2 H 1 2.17 . . 2 . . . . . . . . 4194 1 43 . 1 1 14 14 DPR HG3 H 1 2.17 . . 2 . . . . . . . . 4194 1 44 . 1 1 14 14 DPR HD2 H 1 3.73 . . 2 . . . . . . . . 4194 1 45 . 1 1 14 14 DPR HD3 H 1 3.98 . . 2 . . . . . . . . 4194 1 46 . 1 1 15 15 ALA H H 1 8.40 . . 1 . . . . . . . . 4194 1 47 . 1 1 15 15 ALA HA H 1 4.25 . . 1 . . . . . . . . 4194 1 48 . 1 1 15 15 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 4194 1 49 . 1 1 15 15 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 4194 1 50 . 1 1 15 15 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 4194 1 51 . 1 1 16 16 LEU H H 1 8.34 . . 1 . . . . . . . . 4194 1 52 . 1 1 16 16 LEU HA H 1 4.28 . . 1 . . . . . . . . 4194 1 53 . 1 1 16 16 LEU HB2 H 1 1.95 . . 1 . . . . . . . . 4194 1 54 . 1 1 16 16 LEU HB3 H 1 1.95 . . 1 . . . . . . . . 4194 1 55 . 1 1 16 16 LEU HG H 1 1.77 . . 1 . . . . . . . . 4194 1 56 . 1 1 16 16 LEU HD11 H 1 1.00 . . 2 . . . . . . . . 4194 1 57 . 1 1 16 16 LEU HD12 H 1 1.00 . . 2 . . . . . . . . 4194 1 58 . 1 1 16 16 LEU HD13 H 1 1.00 . . 2 . . . . . . . . 4194 1 59 . 1 1 16 16 LEU HD21 H 1 1.08 . . 2 . . . . . . . . 4194 1 60 . 1 1 16 16 LEU HD22 H 1 1.08 . . 2 . . . . . . . . 4194 1 61 . 1 1 16 16 LEU HD23 H 1 1.08 . . 2 . . . . . . . . 4194 1 62 . 1 1 17 17 ILE H H 1 8.10 . . 1 . . . . . . . . 4194 1 63 . 1 1 17 17 ILE HA H 1 3.97 . . 1 . . . . . . . . 4194 1 64 . 1 1 17 17 ILE HB H 1 2.00 . . 1 . . . . . . . . 4194 1 65 . 1 1 17 17 ILE HG21 H 1 1.33 . . 1 . . . . . . . . 4194 1 66 . 1 1 17 17 ILE HG22 H 1 1.33 . . 1 . . . . . . . . 4194 1 67 . 1 1 17 17 ILE HG23 H 1 1.33 . . 1 . . . . . . . . 4194 1 68 . 1 1 17 17 ILE HG12 H 1 1.67 . . 1 . . . . . . . . 4194 1 69 . 1 1 17 17 ILE HG13 H 1 1.67 . . 1 . . . . . . . . 4194 1 70 . 1 1 17 17 ILE HD11 H 1 1.02 . . 1 . . . . . . . . 4194 1 71 . 1 1 17 17 ILE HD12 H 1 1.02 . . 1 . . . . . . . . 4194 1 72 . 1 1 17 17 ILE HD13 H 1 1.02 . . 1 . . . . . . . . 4194 1 73 . 1 1 18 18 SER H H 1 7.69 . . 1 . . . . . . . . 4194 1 74 . 1 1 18 18 SER HA H 1 4.19 . . 1 . . . . . . . . 4194 1 75 . 1 1 18 18 SER HB2 H 1 4.06 . . 2 . . . . . . . . 4194 1 76 . 1 1 18 18 SER HB3 H 1 3.94 . . 2 . . . . . . . . 4194 1 77 . 1 1 19 19 TRP H H 1 8.33 . . 1 . . . . . . . . 4194 1 78 . 1 1 19 19 TRP HA H 1 4.36 . . 1 . . . . . . . . 4194 1 79 . 1 1 19 19 TRP HB2 H 1 3.50 . . 2 . . . . . . . . 4194 1 80 . 1 1 19 19 TRP HB3 H 1 3.41 . . 2 . . . . . . . . 4194 1 81 . 1 1 19 19 TRP HD1 H 1 7.23 . . 1 . . . . . . . . 4194 1 82 . 1 1 19 19 TRP HE3 H 1 7.59 . . 1 . . . . . . . . 4194 1 83 . 1 1 19 19 TRP HE1 H 1 10.51 . . 1 . . . . . . . . 4194 1 84 . 1 1 19 19 TRP HZ3 H 1 7.04 . . 1 . . . . . . . . 4194 1 85 . 1 1 19 19 TRP HZ2 H 1 7.43 . . 1 . . . . . . . . 4194 1 86 . 1 1 19 19 TRP HH2 H 1 7.14 . . 1 . . . . . . . . 4194 1 87 . 1 1 20 20 ILE H H 1 8.44 . . 1 . . . . . . . . 4194 1 88 . 1 1 20 20 ILE HA H 1 3.62 . . 1 . . . . . . . . 4194 1 89 . 1 1 20 20 ILE HB H 1 2.06 . . 1 . . . . . . . . 4194 1 90 . 1 1 20 20 ILE HG21 H 1 0.99 . . 1 . . . . . . . . 4194 1 91 . 1 1 20 20 ILE HG22 H 1 0.99 . . 1 . . . . . . . . 4194 1 92 . 1 1 20 20 ILE HG23 H 1 0.99 . . 1 . . . . . . . . 4194 1 93 . 1 1 20 20 ILE HG12 H 1 1.23 . . 1 . . . . . . . . 4194 1 94 . 1 1 20 20 ILE HG13 H 1 1.23 . . 1 . . . . . . . . 4194 1 95 . 1 1 21 21 LYS H H 1 8.28 . . 1 . . . . . . . . 4194 1 96 . 1 1 21 21 LYS HA H 1 3.94 . . 1 . . . . . . . . 4194 1 97 . 1 1 21 21 LYS HB2 H 1 2.03 . . 1 . . . . . . . . 4194 1 98 . 1 1 21 21 LYS HB3 H 1 2.03 . . 1 . . . . . . . . 4194 1 99 . 1 1 21 21 LYS HG2 H 1 1.46 . . 1 . . . . . . . . 4194 1 100 . 1 1 21 21 LYS HG3 H 1 1.46 . . 1 . . . . . . . . 4194 1 101 . 1 1 21 21 LYS HD2 H 1 1.73 . . 1 . . . . . . . . 4194 1 102 . 1 1 21 21 LYS HD3 H 1 1.73 . . 1 . . . . . . . . 4194 1 103 . 1 1 21 21 LYS HE2 H 1 3.15 . . 2 . . . . . . . . 4194 1 104 . 1 1 21 21 LYS HE3 H 1 3.23 . . 2 . . . . . . . . 4194 1 105 . 1 1 21 21 LYS HZ1 H 1 7.59 . . 1 . . . . . . . . 4194 1 106 . 1 1 21 21 LYS HZ2 H 1 7.59 . . 1 . . . . . . . . 4194 1 107 . 1 1 21 21 LYS HZ3 H 1 7.59 . . 1 . . . . . . . . 4194 1 108 . 1 1 22 22 ARG H H 1 8.25 . . 1 . . . . . . . . 4194 1 109 . 1 1 22 22 ARG HA H 1 4.12 . . 1 . . . . . . . . 4194 1 110 . 1 1 22 22 ARG HB2 H 1 1.95 . . 2 . . . . . . . . 4194 1 111 . 1 1 22 22 ARG HB3 H 1 1.77 . . 2 . . . . . . . . 4194 1 112 . 1 1 22 22 ARG HG2 H 1 1.68 . . 1 . . . . . . . . 4194 1 113 . 1 1 22 22 ARG HG3 H 1 1.68 . . 1 . . . . . . . . 4194 1 114 . 1 1 22 22 ARG HD2 H 1 2.83 . . 1 . . . . . . . . 4194 1 115 . 1 1 22 22 ARG HD3 H 1 2.83 . . 1 . . . . . . . . 4194 1 116 . 1 1 23 23 LYS H H 1 8.37 . . 1 . . . . . . . . 4194 1 117 . 1 1 23 23 LYS HA H 1 4.05 . . 1 . . . . . . . . 4194 1 118 . 1 1 23 23 LYS HB2 H 1 1.81 . . 2 . . . . . . . . 4194 1 119 . 1 1 23 23 LYS HB3 H 1 1.95 . . 2 . . . . . . . . 4194 1 120 . 1 1 23 23 LYS HG2 H 1 1.33 . . 1 . . . . . . . . 4194 1 121 . 1 1 23 23 LYS HG3 H 1 1.33 . . 1 . . . . . . . . 4194 1 122 . 1 1 23 23 LYS HD2 H 1 1.55 . . 1 . . . . . . . . 4194 1 123 . 1 1 23 23 LYS HD3 H 1 1.55 . . 1 . . . . . . . . 4194 1 124 . 1 1 23 23 LYS HE2 H 1 2.94 . . 1 . . . . . . . . 4194 1 125 . 1 1 23 23 LYS HE3 H 1 2.94 . . 1 . . . . . . . . 4194 1 126 . 1 1 24 24 ARG H H 1 8.29 . . 1 . . . . . . . . 4194 1 127 . 1 1 24 24 ARG HA H 1 4.11 . . 1 . . . . . . . . 4194 1 128 . 1 1 24 24 ARG HB2 H 1 1.94 . . 2 . . . . . . . . 4194 1 129 . 1 1 24 24 ARG HB3 H 1 2.02 . . 2 . . . . . . . . 4194 1 130 . 1 1 24 24 ARG HG2 H 1 1.71 . . 1 . . . . . . . . 4194 1 131 . 1 1 24 24 ARG HG3 H 1 1.71 . . 1 . . . . . . . . 4194 1 132 . 1 1 24 24 ARG HD2 H 1 3.16 . . 1 . . . . . . . . 4194 1 133 . 1 1 24 24 ARG HD3 H 1 3.16 . . 1 . . . . . . . . 4194 1 134 . 1 1 24 24 ARG HE H 1 7.45 . . 1 . . . . . . . . 4194 1 135 . 1 1 25 25 GLN H H 1 8.05 . . 1 . . . . . . . . 4194 1 136 . 1 1 25 25 GLN HA H 1 4.14 . . 1 . . . . . . . . 4194 1 137 . 1 1 25 25 GLN HB2 H 1 2.34 . . 2 . . . . . . . . 4194 1 138 . 1 1 25 25 GLN HB3 H 1 2.17 . . 2 . . . . . . . . 4194 1 139 . 1 1 25 25 GLN HG2 H 1 2.65 . . 2 . . . . . . . . 4194 1 140 . 1 1 25 25 GLN HG3 H 1 2.38 . . 2 . . . . . . . . 4194 1 141 . 1 1 25 25 GLN HE21 H 1 7.69 . . 2 . . . . . . . . 4194 1 142 . 1 1 25 25 GLN HE22 H 1 6.95 . . 2 . . . . . . . . 4194 1 143 . 1 1 26 26 GLN H H 1 7.86 . . 1 . . . . . . . . 4194 1 144 . 1 1 26 26 GLN HA H 1 4.21 . . 1 . . . . . . . . 4194 1 145 . 1 1 26 26 GLN HB2 H 1 2.20 . . 2 . . . . . . . . 4194 1 146 . 1 1 26 26 GLN HB3 H 1 2.36 . . 2 . . . . . . . . 4194 1 147 . 1 1 26 26 GLN HG2 H 1 2.63 . . 1 . . . . . . . . 4194 1 148 . 1 1 26 26 GLN HG3 H 1 2.63 . . 1 . . . . . . . . 4194 1 149 . 1 1 26 26 GLN HE21 H 1 7.71 . . 2 . . . . . . . . 4194 1 150 . 1 1 26 26 GLN HE22 H 1 6.99 . . 2 . . . . . . . . 4194 1 stop_ save_