################################### # 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 1664 _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 . 1664 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 4.07 0.02 . 1 . . . . . . . . 1664 1 2 . 1 1 1 1 ARG HB2 H 1 1.93 0.02 . 1 . . . . . . . . 1664 1 3 . 1 1 1 1 ARG HB3 H 1 1.93 0.02 . 1 . . . . . . . . 1664 1 4 . 1 1 1 1 ARG HG2 H 1 1.63 0.02 . 1 . . . . . . . . 1664 1 5 . 1 1 1 1 ARG HG3 H 1 1.63 0.02 . 1 . . . . . . . . 1664 1 6 . 1 1 1 1 ARG HD2 H 1 3.17 0.02 . 1 . . . . . . . . 1664 1 7 . 1 1 1 1 ARG HD3 H 1 3.17 0.02 . 1 . . . . . . . . 1664 1 8 . 1 1 1 1 ARG HE H 1 7.22 0.02 . 1 . . . . . . . . 1664 1 9 . 1 1 2 2 ASP H H 1 9 0.02 . 1 . . . . . . . . 1664 1 10 . 1 1 2 2 ASP HA H 1 4.86 0.02 . 1 . . . . . . . . 1664 1 11 . 1 1 2 2 ASP HB2 H 1 3.07 0.02 . 2 . . . . . . . . 1664 1 12 . 1 1 2 2 ASP HB3 H 1 3.01 0.02 . 2 . . . . . . . . 1664 1 13 . 1 1 3 3 CYS H H 1 8.89 0.02 . 1 . . . . . . . . 1664 1 14 . 1 1 3 3 CYS HA H 1 4.38 0.02 . 1 . . . . . . . . 1664 1 15 . 1 1 3 3 CYS HB2 H 1 3.05 0.02 . 1 . . . . . . . . 1664 1 16 . 1 1 3 3 CYS HB3 H 1 2.69 0.02 . 1 . . . . . . . . 1664 1 17 . 1 1 4 4 CYS H H 1 8.11 0.02 . 1 . . . . . . . . 1664 1 18 . 1 1 4 4 CYS HA H 1 4.57 0.02 . 1 . . . . . . . . 1664 1 19 . 1 1 4 4 CYS HB2 H 1 2.89 0.02 . 1 . . . . . . . . 1664 1 20 . 1 1 4 4 CYS HB3 H 1 3.56 0.02 . 1 . . . . . . . . 1664 1 21 . 1 1 5 5 THR H H 1 7.58 0.02 . 1 . . . . . . . . 1664 1 22 . 1 1 5 5 THR HA H 1 4.44 0.02 . 1 . . . . . . . . 1664 1 23 . 1 1 5 5 THR HB H 1 3.98 0.02 . 1 . . . . . . . . 1664 1 24 . 1 1 5 5 THR HG21 H 1 1.38 0.02 . 1 . . . . . . . . 1664 1 25 . 1 1 5 5 THR HG22 H 1 1.38 0.02 . 1 . . . . . . . . 1664 1 26 . 1 1 5 5 THR HG23 H 1 1.38 0.02 . 1 . . . . . . . . 1664 1 27 . 1 1 8 8 LYS H H 1 8.83 0.02 . 1 . . . . . . . . 1664 1 28 . 1 1 8 8 LYS HA H 1 4.05 0.02 . 1 . . . . . . . . 1664 1 29 . 1 1 8 8 LYS HB2 H 1 1.86 0.02 . 1 . . . . . . . . 1664 1 30 . 1 1 8 8 LYS HB3 H 1 1.96 0.02 . 1 . . . . . . . . 1664 1 31 . 1 1 8 8 LYS HG2 H 1 1.3 0.02 . 1 . . . . . . . . 1664 1 32 . 1 1 8 8 LYS HG3 H 1 1.3 0.02 . 1 . . . . . . . . 1664 1 33 . 1 1 8 8 LYS HD2 H 1 1.49 0.02 . 1 . . . . . . . . 1664 1 34 . 1 1 8 8 LYS HD3 H 1 1.49 0.02 . 1 . . . . . . . . 1664 1 35 . 1 1 8 8 LYS HE2 H 1 3.03 0.02 . 1 . . . . . . . . 1664 1 36 . 1 1 8 8 LYS HE3 H 1 3.03 0.02 . 1 . . . . . . . . 1664 1 37 . 1 1 8 8 LYS HZ1 H 1 7.56 0.02 . 1 . . . . . . . . 1664 1 38 . 1 1 8 8 LYS HZ2 H 1 7.56 0.02 . 1 . . . . . . . . 1664 1 39 . 1 1 8 8 LYS HZ3 H 1 7.56 0.02 . 1 . . . . . . . . 1664 1 40 . 1 1 9 9 LYS H H 1 8.2 0.02 . 1 . . . . . . . . 1664 1 41 . 1 1 9 9 LYS HA H 1 4.7 0.02 . 1 . . . . . . . . 1664 1 42 . 1 1 9 9 LYS HB2 H 1 1.9 0.02 . 2 . . . . . . . . 1664 1 43 . 1 1 9 9 LYS HB3 H 1 2.19 0.02 . 2 . . . . . . . . 1664 1 44 . 1 1 9 9 LYS HG2 H 1 1.45 0.02 . 2 . . . . . . . . 1664 1 45 . 1 1 9 9 LYS HG3 H 1 1.58 0.02 . 2 . . . . . . . . 1664 1 46 . 1 1 9 9 LYS HD2 H 1 1.68 0.02 . 1 . . . . . . . . 1664 1 47 . 1 1 9 9 LYS HD3 H 1 1.68 0.02 . 1 . . . . . . . . 1664 1 48 . 1 1 9 9 LYS HE2 H 1 3 0.02 . 1 . . . . . . . . 1664 1 49 . 1 1 9 9 LYS HE3 H 1 3 0.02 . 1 . . . . . . . . 1664 1 50 . 1 1 9 9 LYS HZ1 H 1 7.44 0.02 . 1 . . . . . . . . 1664 1 51 . 1 1 9 9 LYS HZ2 H 1 7.44 0.02 . 1 . . . . . . . . 1664 1 52 . 1 1 9 9 LYS HZ3 H 1 7.44 0.02 . 1 . . . . . . . . 1664 1 53 . 1 1 10 10 CYS H H 1 7.32 0.02 . 1 . . . . . . . . 1664 1 54 . 1 1 10 10 CYS HA H 1 4.35 0.02 . 1 . . . . . . . . 1664 1 55 . 1 1 10 10 CYS HB2 H 1 2.84 0.02 . 1 . . . . . . . . 1664 1 56 . 1 1 10 10 CYS HB3 H 1 3.21 0.02 . 1 . . . . . . . . 1664 1 57 . 1 1 11 11 LYS H H 1 8.32 0.02 . 1 . . . . . . . . 1664 1 58 . 1 1 11 11 LYS HA H 1 4.23 0.02 . 1 . . . . . . . . 1664 1 59 . 1 1 11 11 LYS HB2 H 1 1.79 0.02 . 2 . . . . . . . . 1664 1 60 . 1 1 11 11 LYS HB3 H 1 1.86 0.02 . 2 . . . . . . . . 1664 1 61 . 1 1 11 11 LYS HG2 H 1 1.38 0.02 . 2 . . . . . . . . 1664 1 62 . 1 1 11 11 LYS HG3 H 1 1.46 0.02 . 2 . . . . . . . . 1664 1 63 . 1 1 11 11 LYS HD2 H 1 1.66 0.02 . 1 . . . . . . . . 1664 1 64 . 1 1 11 11 LYS HD3 H 1 1.66 0.02 . 1 . . . . . . . . 1664 1 65 . 1 1 11 11 LYS HE2 H 1 2.99 0.02 . 1 . . . . . . . . 1664 1 66 . 1 1 11 11 LYS HE3 H 1 2.99 0.02 . 1 . . . . . . . . 1664 1 67 . 1 1 11 11 LYS HZ1 H 1 7.53 0.02 . 1 . . . . . . . . 1664 1 68 . 1 1 11 11 LYS HZ2 H 1 7.53 0.02 . 1 . . . . . . . . 1664 1 69 . 1 1 11 11 LYS HZ3 H 1 7.53 0.02 . 1 . . . . . . . . 1664 1 70 . 1 1 12 12 ASP H H 1 7.93 0.02 . 1 . . . . . . . . 1664 1 71 . 1 1 12 12 ASP HA H 1 4.7 0.02 . 1 . . . . . . . . 1664 1 72 . 1 1 12 12 ASP HB2 H 1 3 0.02 . 2 . . . . . . . . 1664 1 73 . 1 1 12 12 ASP HB3 H 1 3.11 0.02 . 2 . . . . . . . . 1664 1 74 . 1 1 13 13 ARG H H 1 9.15 0.02 . 1 . . . . . . . . 1664 1 75 . 1 1 13 13 ARG HA H 1 3.94 0.02 . 1 . . . . . . . . 1664 1 76 . 1 1 13 13 ARG HB2 H 1 1.99 0.02 . 2 . . . . . . . . 1664 1 77 . 1 1 13 13 ARG HB3 H 1 1.89 0.02 . 2 . . . . . . . . 1664 1 78 . 1 1 13 13 ARG HG2 H 1 1.71 0.02 . 1 . . . . . . . . 1664 1 79 . 1 1 13 13 ARG HG3 H 1 1.71 0.02 . 1 . . . . . . . . 1664 1 80 . 1 1 13 13 ARG HD2 H 1 3.26 0.02 . 1 . . . . . . . . 1664 1 81 . 1 1 13 13 ARG HD3 H 1 3.26 0.02 . 1 . . . . . . . . 1664 1 82 . 1 1 13 13 ARG HE H 1 7.23 0.02 . 1 . . . . . . . . 1664 1 83 . 1 1 14 14 GLN H H 1 8.89 0.02 . 1 . . . . . . . . 1664 1 84 . 1 1 14 14 GLN HA H 1 4.22 0.02 . 1 . . . . . . . . 1664 1 85 . 1 1 14 14 GLN HB2 H 1 2.08 0.02 . 1 . . . . . . . . 1664 1 86 . 1 1 14 14 GLN HB3 H 1 2.08 0.02 . 1 . . . . . . . . 1664 1 87 . 1 1 14 14 GLN HG2 H 1 2.46 0.02 . 1 . . . . . . . . 1664 1 88 . 1 1 14 14 GLN HG3 H 1 2.46 0.02 . 1 . . . . . . . . 1664 1 89 . 1 1 15 15 CYS H H 1 7.86 0.02 . 1 . . . . . . . . 1664 1 90 . 1 1 15 15 CYS HA H 1 4.87 0.02 . 1 . . . . . . . . 1664 1 91 . 1 1 15 15 CYS HB2 H 1 3.16 0.02 . 2 . . . . . . . . 1664 1 92 . 1 1 15 15 CYS HB3 H 1 3.12 0.02 . 2 . . . . . . . . 1664 1 93 . 1 1 16 16 LYS H H 1 7.6 0.02 . 1 . . . . . . . . 1664 1 94 . 1 1 16 16 LYS HA H 1 4.09 0.02 . 1 . . . . . . . . 1664 1 95 . 1 1 16 16 LYS HB2 H 1 1.96 0.02 . 2 . . . . . . . . 1664 1 96 . 1 1 16 16 LYS HB3 H 1 1.87 0.02 . 2 . . . . . . . . 1664 1 97 . 1 1 16 16 LYS HG2 H 1 1.5 0.02 . 2 . . . . . . . . 1664 1 98 . 1 1 16 16 LYS HG3 H 1 1.58 0.02 . 2 . . . . . . . . 1664 1 99 . 1 1 16 16 LYS HD2 H 1 1.7 0.02 . 1 . . . . . . . . 1664 1 100 . 1 1 16 16 LYS HD3 H 1 1.7 0.02 . 1 . . . . . . . . 1664 1 101 . 1 1 16 16 LYS HE2 H 1 2.95 0.02 . 1 . . . . . . . . 1664 1 102 . 1 1 16 16 LYS HE3 H 1 2.95 0.02 . 1 . . . . . . . . 1664 1 103 . 1 1 16 16 LYS HZ1 H 1 7.5 0.02 . 1 . . . . . . . . 1664 1 104 . 1 1 16 16 LYS HZ2 H 1 7.5 0.02 . 1 . . . . . . . . 1664 1 105 . 1 1 16 16 LYS HZ3 H 1 7.5 0.02 . 1 . . . . . . . . 1664 1 106 . 1 1 18 18 GLN H H 1 7.84 0.02 . 1 . . . . . . . . 1664 1 107 . 1 1 18 18 GLN HA H 1 4.19 0.02 . 1 . . . . . . . . 1664 1 108 . 1 1 18 18 GLN HB2 H 1 2.08 0.02 . 1 . . . . . . . . 1664 1 109 . 1 1 18 18 GLN HB3 H 1 2.36 0.02 . 1 . . . . . . . . 1664 1 110 . 1 1 18 18 GLN HG2 H 1 2.36 0.02 . 2 . . . . . . . . 1664 1 111 . 1 1 18 18 GLN HG3 H 1 2.55 0.02 . 2 . . . . . . . . 1664 1 112 . 1 1 19 19 ARG H H 1 9.06 0.02 . 1 . . . . . . . . 1664 1 113 . 1 1 19 19 ARG HA H 1 4.06 0.02 . 1 . . . . . . . . 1664 1 114 . 1 1 19 19 ARG HB2 H 1 1.94 0.02 . 1 . . . . . . . . 1664 1 115 . 1 1 19 19 ARG HB3 H 1 1.94 0.02 . 1 . . . . . . . . 1664 1 116 . 1 1 19 19 ARG HG2 H 1 1.77 0.02 . 1 . . . . . . . . 1664 1 117 . 1 1 19 19 ARG HG3 H 1 1.77 0.02 . 1 . . . . . . . . 1664 1 118 . 1 1 19 19 ARG HD2 H 1 3.25 0.02 . 1 . . . . . . . . 1664 1 119 . 1 1 19 19 ARG HD3 H 1 3.25 0.02 . 1 . . . . . . . . 1664 1 120 . 1 1 19 19 ARG HE H 1 7.21 0.02 . 1 . . . . . . . . 1664 1 121 . 1 1 20 20 CYS H H 1 8.48 0.02 . 1 . . . . . . . . 1664 1 122 . 1 1 20 20 CYS HA H 1 4.62 0.02 . 1 . . . . . . . . 1664 1 123 . 1 1 20 20 CYS HB2 H 1 3.87 0.02 . 1 . . . . . . . . 1664 1 124 . 1 1 20 20 CYS HB3 H 1 3.09 0.02 . 1 . . . . . . . . 1664 1 125 . 1 1 21 21 CYS H H 1 7.9 0.02 . 1 . . . . . . . . 1664 1 126 . 1 1 21 21 CYS HA H 1 4.97 0.02 . 1 . . . . . . . . 1664 1 127 . 1 1 21 21 CYS HB2 H 1 2.99 0.02 . 1 . . . . . . . . 1664 1 128 . 1 1 21 21 CYS HB3 H 1 3.25 0.02 . 1 . . . . . . . . 1664 1 stop_ save_