################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19180 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-1H NOESY' . . . 19180 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 4.509 0.01 . 1 . . . A 1 ARG HA . 19180 1 2 . 1 1 1 1 ARG HB2 H 1 1.979 0.01 . 1 . . . A 1 ARG HB2 . 19180 1 3 . 1 1 1 1 ARG HB3 H 1 1.821 0.01 . 1 . . . A 1 ARG HB3 . 19180 1 4 . 1 1 1 1 ARG HG2 H 1 1.936 0.01 . 1 . . . A 1 ARG HG2 . 19180 1 5 . 1 1 1 1 ARG HG3 H 1 1.645 0.01 . 1 . . . A 1 ARG HG3 . 19180 1 6 . 1 1 1 1 ARG HD2 H 1 3.173 0.01 . 2 . . . A 1 ARG HD2 . 19180 1 7 . 1 1 1 1 ARG HD3 H 1 3.173 0.01 . 2 . . . A 1 ARG HD3 . 19180 1 8 . 1 1 1 1 ARG HE H 1 7.421 0.01 . 1 . . . A 1 ARG HE . 19180 1 9 . 1 1 2 2 PRO HA H 1 4.006 0.01 . 1 . . . A 2 PRO HA . 19180 1 10 . 1 1 2 2 PRO HB2 H 1 1.724 0.01 . 1 . . . A 2 PRO HB2 . 19180 1 11 . 1 1 2 2 PRO HB3 H 1 2.422 0.01 . 1 . . . A 2 PRO HB3 . 19180 1 12 . 1 1 2 2 PRO HG2 H 1 2.101 0.01 . 1 . . . A 2 PRO HG2 . 19180 1 13 . 1 1 2 2 PRO HG3 H 1 2.007 0.01 . 1 . . . A 2 PRO HG3 . 19180 1 14 . 1 1 2 2 PRO HD2 H 1 3.526 0.01 . 1 . . . A 2 PRO HD2 . 19180 1 15 . 1 1 2 2 PRO HD3 H 1 3.811 0.01 . 1 . . . A 2 PRO HD3 . 19180 1 16 . 1 1 3 3 PRO HA H 1 2.262 0.01 . 1 . . . A 3 PRO HA . 19180 1 17 . 1 1 3 3 PRO HB2 H 1 1.115 0.01 . 1 . . . A 3 PRO HB2 . 19180 1 18 . 1 1 3 3 PRO HB3 H 1 -0.07 0.01 . 1 . . . A 3 PRO HB3 . 19180 1 19 . 1 1 3 3 PRO HG2 H 1 1.454 0.01 . 1 . . . A 3 PRO HG2 . 19180 1 20 . 1 1 3 3 PRO HG3 H 1 1.646 0.01 . 1 . . . A 3 PRO HG3 . 19180 1 21 . 1 1 3 3 PRO HD2 H 1 3.237 0.01 . 1 . . . A 3 PRO HD2 . 19180 1 22 . 1 1 3 3 PRO HD3 H 1 2.548 0.01 . 1 . . . A 3 PRO HD3 . 19180 1 23 . 1 1 4 4 PRO HA H 1 4.336 0.01 . 1 . . . A 4 PRO HA . 19180 1 24 . 1 1 4 4 PRO HB2 H 1 1.956 0.01 . 1 . . . A 4 PRO HB2 . 19180 1 25 . 1 1 4 4 PRO HB3 H 1 2.164 0.01 . 1 . . . A 4 PRO HB3 . 19180 1 26 . 1 1 4 4 PRO HG2 H 1 1.794 0.01 . 1 . . . A 4 PRO HG2 . 19180 1 27 . 1 1 4 4 PRO HG3 H 1 1.735 0.01 . 1 . . . A 4 PRO HG3 . 19180 1 28 . 1 1 4 4 PRO HD2 H 1 2.711 0.01 . 1 . . . A 4 PRO HD2 . 19180 1 29 . 1 1 4 4 PRO HD3 H 1 3.054 0.01 . 1 . . . A 4 PRO HD3 . 19180 1 30 . 1 1 5 5 SER H H 1 8.229 0.02 . 1 . . . A 5 SER H . 19180 1 31 . 1 1 5 5 SER HA H 1 4.189 0.01 . 1 . . . A 5 SER HA . 19180 1 32 . 1 1 5 5 SER HB2 H 1 3.837 0.01 . 1 . . . A 5 SER HB2 . 19180 1 33 . 1 1 5 5 SER HB3 H 1 3.764 0.01 . 1 . . . A 5 SER HB3 . 19180 1 34 . 1 1 6 6 ASP H H 1 7.852 0.02 . 1 . . . A 6 ASP H . 19180 1 35 . 1 1 6 6 ASP HA H 1 4.511 0.01 . 1 . . . A 6 ASP HA . 19180 1 36 . 1 1 6 6 ASP HB2 H 1 2.716 0.01 . 1 . . . A 6 ASP HB2 . 19180 1 37 . 1 1 6 6 ASP HB3 H 1 2.618 0.01 . 1 . . . A 6 ASP HB3 . 19180 1 38 . 1 1 7 7 AIB H H 1 8.769 0.02 . 1 . . . A 7 AIB H . 19180 1 39 . 1 1 8 8 ALA H H 1 8.338 0.02 . 1 . . . A 8 ALA H . 19180 1 40 . 1 1 8 8 ALA HA H 1 4.239 0.01 . 1 . . . A 8 ALA HA . 19180 1 41 . 1 1 8 8 ALA HB1 H 1 1.500 0.01 . 1 . . . A 8 ALA HB1 . 19180 1 42 . 1 1 8 8 ALA HB2 H 1 1.500 0.01 . 1 . . . A 8 ALA HB2 . 19180 1 43 . 1 1 8 8 ALA HB3 H 1 1.500 0.01 . 1 . . . A 8 ALA HB3 . 19180 1 44 . 1 1 9 9 ALA H H 1 8.272 0.01 . 1 . . . A 9 ALA H . 19180 1 45 . 1 1 9 9 ALA HA H 1 4.474 0.01 . 1 . . . A 9 ALA HA . 19180 1 46 . 1 1 9 9 ALA HB1 H 1 1.542 0.01 . 1 . . . A 9 ALA HB1 . 19180 1 47 . 1 1 9 9 ALA HB2 H 1 1.542 0.01 . 1 . . . A 9 ALA HB2 . 19180 1 48 . 1 1 9 9 ALA HB3 H 1 1.542 0.01 . 1 . . . A 9 ALA HB3 . 19180 1 49 . 1 1 10 10 TYR H H 1 8.545 0.02 . 1 . . . A 10 TYR H . 19180 1 50 . 1 1 10 10 TYR HA H 1 3.931 0.01 . 1 . . . A 10 TYR HA . 19180 1 51 . 1 1 10 10 TYR HB2 H 1 3.183 0.01 . 1 . . . A 10 TYR HB2 . 19180 1 52 . 1 1 10 10 TYR HB3 H 1 3.119 0.01 . 1 . . . A 10 TYR HB3 . 19180 1 53 . 1 1 10 10 TYR HD1 H 1 7.011 0.01 . 3 . . . A 10 TYR HD1 . 19180 1 54 . 1 1 10 10 TYR HD2 H 1 7.011 0.01 . 3 . . . A 10 TYR HD2 . 19180 1 55 . 1 1 10 10 TYR HE1 H 1 6.754 0.01 . 3 . . . A 10 TYR HE1 . 19180 1 56 . 1 1 10 10 TYR HE2 H 1 6.754 0.01 . 3 . . . A 10 TYR HE2 . 19180 1 57 . 1 1 11 11 ALA H H 1 8.417 0.02 . 1 . . . A 11 ALA H . 19180 1 58 . 1 1 11 11 ALA HA H 1 4.125 0.01 . 1 . . . A 11 ALA HA . 19180 1 59 . 1 1 11 11 ALA HB1 H 1 1.585 0.01 . 1 . . . A 11 ALA HB1 . 19180 1 60 . 1 1 11 11 ALA HB2 H 1 1.585 0.01 . 1 . . . A 11 ALA HB2 . 19180 1 61 . 1 1 11 11 ALA HB3 H 1 1.585 0.01 . 1 . . . A 11 ALA HB3 . 19180 1 62 . 1 1 12 12 GLN H H 1 8.164 0.02 . 1 . . . A 12 GLN H . 19180 1 63 . 1 1 12 12 GLN HA H 1 3.955 0.01 . 1 . . . A 12 GLN HA . 19180 1 64 . 1 1 12 12 GLN HB2 H 1 2.181 0.01 . 1 . . . A 12 GLN HB2 . 19180 1 65 . 1 1 12 12 GLN HB3 H 1 2.100 0.01 . 1 . . . A 12 GLN HB3 . 19180 1 66 . 1 1 12 12 GLN HG2 H 1 2.407 0.01 . 2 . . . A 12 GLN HG2 . 19180 1 67 . 1 1 12 12 GLN HG3 H 1 2.407 0.01 . 2 . . . A 12 GLN HG3 . 19180 1 68 . 1 1 12 12 GLN HE21 H 1 8.027 0.01 . 1 . . . A 12 GLN HE21 . 19180 1 69 . 1 1 12 12 GLN HE22 H 1 7.048 0.01 . 1 . . . A 12 GLN HE22 . 19180 1 70 . 1 1 13 13 TRP H H 1 7.964 0.02 . 1 . . . A 13 TRP H . 19180 1 71 . 1 1 13 13 TRP HA H 1 4.120 0.01 . 1 . . . A 13 TRP HA . 19180 1 72 . 1 1 13 13 TRP HB2 H 1 2.997 0.01 . 1 . . . A 13 TRP HB2 . 19180 1 73 . 1 1 13 13 TRP HB3 H 1 3.515 0.01 . 1 . . . A 13 TRP HB3 . 19180 1 74 . 1 1 13 13 TRP HD1 H 1 6.752 0.01 . 1 . . . A 13 TRP HD1 . 19180 1 75 . 1 1 13 13 TRP HE1 H 1 9.214 0.01 . 1 . . . A 13 TRP HE1 . 19180 1 76 . 1 1 13 13 TRP HE3 H 1 6.817 0.01 . 1 . . . A 13 TRP HE3 . 19180 1 77 . 1 1 13 13 TRP HZ2 H 1 6.093 0.01 . 1 . . . A 13 TRP HZ2 . 19180 1 78 . 1 1 13 13 TRP HZ3 H 1 6.876 0.01 . 1 . . . A 13 TRP HZ3 . 19180 1 79 . 1 1 13 13 TRP HH2 H 1 6.530 0.01 . 1 . . . A 13 TRP HH2 . 19180 1 80 . 1 1 14 14 LEU H H 1 8.458 0.02 . 1 . . . A 14 LEU H . 19180 1 81 . 1 1 14 14 LEU HA H 1 3.245 0.01 . 1 . . . A 14 LEU HA . 19180 1 82 . 1 1 14 14 LEU HB2 H 1 1.725 0.01 . 1 . . . A 14 LEU HB2 . 19180 1 83 . 1 1 14 14 LEU HB3 H 1 1.433 0.01 . 1 . . . A 14 LEU HB3 . 19180 1 84 . 1 1 14 14 LEU HG H 1 1.512 0.01 . 1 . . . A 14 LEU HG . 19180 1 85 . 1 1 14 14 LEU HD11 H 1 0.940 0.01 . 1 . . . A 14 LEU HD11 . 19180 1 86 . 1 1 14 14 LEU HD12 H 1 0.940 0.01 . 1 . . . A 14 LEU HD12 . 19180 1 87 . 1 1 14 14 LEU HD13 H 1 0.940 0.01 . 1 . . . A 14 LEU HD13 . 19180 1 88 . 1 1 14 14 LEU HD21 H 1 0.880 0.01 . 1 . . . A 14 LEU HD21 . 19180 1 89 . 1 1 14 14 LEU HD22 H 1 0.880 0.01 . 1 . . . A 14 LEU HD22 . 19180 1 90 . 1 1 14 14 LEU HD23 H 1 0.880 0.01 . 1 . . . A 14 LEU HD23 . 19180 1 91 . 1 1 15 15 ALA H H 1 7.924 0.02 . 1 . . . A 15 ALA H . 19180 1 92 . 1 1 15 15 ALA HA H 1 3.991 0.01 . 1 . . . A 15 ALA HA . 19180 1 93 . 1 1 15 15 ALA HB1 H 1 1.466 0.01 . 1 . . . A 15 ALA HB1 . 19180 1 94 . 1 1 15 15 ALA HB2 H 1 1.466 0.01 . 1 . . . A 15 ALA HB2 . 19180 1 95 . 1 1 15 15 ALA HB3 H 1 1.466 0.01 . 1 . . . A 15 ALA HB3 . 19180 1 96 . 1 1 16 16 ASP H H 1 8.099 0.02 . 1 . . . A 16 ASP H . 19180 1 97 . 1 1 16 16 ASP HA H 1 4.454 0.01 . 1 . . . A 16 ASP HA . 19180 1 98 . 1 1 16 16 ASP HB2 H 1 2.711 0.01 . 1 . . . A 16 ASP HB2 . 19180 1 99 . 1 1 16 16 ASP HB3 H 1 2.801 0.01 . 1 . . . A 16 ASP HB3 . 19180 1 100 . 1 1 17 17 DAL H H 1 7.290 0.02 . 1 . . . A 17 DAL H . 19180 1 101 . 1 1 17 17 DAL HA H 1 4.328 0.01 . 1 . . . A 17 DAL HA . 19180 1 102 . 1 1 17 17 DAL HB1 H 1 1.225 0.01 . 1 . . . A 17 DAL HB1 . 19180 1 103 . 1 1 17 17 DAL HB2 H 1 1.225 0.01 . 1 . . . A 17 DAL HB2 . 19180 1 104 . 1 1 17 17 DAL HB3 H 1 1.225 0.01 . 1 . . . A 17 DAL HB3 . 19180 1 105 . 1 1 18 18 GLY H H 1 8.187 0.01 . 1 . . . A 18 GLY H . 19180 1 106 . 1 1 18 18 GLY HA2 H 1 2.807 0.01 . 1 . . . A 18 GLY HA2 . 19180 1 107 . 1 1 18 18 GLY HA3 H 1 0.645 0.01 . 1 . . . A 18 GLY HA3 . 19180 1 108 . 1 1 19 19 TRP H H 1 8.767 0.02 . 1 . . . A 19 TRP H . 19180 1 109 . 1 1 19 19 TRP HA H 1 4.627 0.01 . 1 . . . A 19 TRP HA . 19180 1 110 . 1 1 19 19 TRP HB2 H 1 3.517 0.01 . 1 . . . A 19 TRP HB2 . 19180 1 111 . 1 1 19 19 TRP HB3 H 1 3.166 0.01 . 1 . . . A 19 TRP HB3 . 19180 1 112 . 1 1 19 19 TRP HD1 H 1 7.571 0.01 . 1 . . . A 19 TRP HD1 . 19180 1 113 . 1 1 19 19 TRP HE1 H 1 10.53 0.01 . 1 . . . A 19 TRP HE1 . 19180 1 114 . 1 1 19 19 TRP HE3 H 1 7.849 0.01 . 1 . . . A 19 TRP HE3 . 19180 1 115 . 1 1 19 19 TRP HZ2 H 1 7.584 0.01 . 1 . . . A 19 TRP HZ2 . 19180 1 116 . 1 1 19 19 TRP HZ3 H 1 7.243 0.01 . 1 . . . A 19 TRP HZ3 . 19180 1 117 . 1 1 19 19 TRP HH2 H 1 7.345 0.01 . 1 . . . A 19 TRP HH2 . 19180 1 118 . 1 1 20 20 ALA H H 1 7.851 0.02 . 1 . . . A 20 ALA H . 19180 1 119 . 1 1 20 20 ALA HA H 1 4.498 0.01 . 1 . . . A 20 ALA HA . 19180 1 120 . 1 1 20 20 ALA HB1 H 1 1.406 0.01 . 1 . . . A 20 ALA HB1 . 19180 1 121 . 1 1 20 20 ALA HB2 H 1 1.406 0.01 . 1 . . . A 20 ALA HB2 . 19180 1 122 . 1 1 20 20 ALA HB3 H 1 1.406 0.01 . 1 . . . A 20 ALA HB3 . 19180 1 123 . 1 1 21 21 SER H H 1 7.580 0.02 . 1 . . . A 21 SER H . 19180 1 124 . 1 1 21 21 SER HA H 1 4.047 0.01 . 1 . . . A 21 SER HA . 19180 1 125 . 1 1 21 21 SER HB2 H 1 3.469 0.01 . 2 . . . A 21 SER HB2 . 19180 1 126 . 1 1 21 21 SER HB3 H 1 3.861 0.01 . 2 . . . A 21 SER HB3 . 19180 1 stop_ save_