################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34405 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 TOCSY' . . . 34405 1 2 '2D 1H-1H NOESY' . . . 34405 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 34405 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 2 2 TRP H H 1 8.021 0.020 . 1 . . . . A 2 TRP H . 34405 1 2 . 1 . 1 2 2 TRP HA H 1 4.306 0.020 . 1 . . . . A 2 TRP HA . 34405 1 3 . 1 . 1 2 2 TRP HB2 H 1 3.299 0.020 . 1 . . . . A 2 TRP HB2 . 34405 1 4 . 1 . 1 2 2 TRP HB3 H 1 3.299 0.020 . 1 . . . . A 2 TRP HB3 . 34405 1 5 . 1 . 1 3 3 GLY H H 1 8.630 0.020 . 1 . . . . A 3 GLY H . 34405 1 6 . 1 . 1 3 3 GLY HA2 H 1 3.749 0.020 . 1 . . . . A 3 GLY HA2 . 34405 1 7 . 1 . 1 3 3 GLY HA3 H 1 3.749 0.020 . 1 . . . . A 3 GLY HA3 . 34405 1 8 . 1 . 1 4 4 SER H H 1 8.491 0.020 . 1 . . . . A 4 SER H . 34405 1 9 . 1 . 1 4 4 SER HA H 1 3.971 0.020 . 1 . . . . A 4 SER HA . 34405 1 10 . 1 . 1 4 4 SER HB2 H 1 3.819 0.020 . 1 . . . . A 4 SER HB2 . 34405 1 11 . 1 . 1 4 4 SER HB3 H 1 3.819 0.020 . 1 . . . . A 4 SER HB3 . 34405 1 12 . 1 . 1 5 5 PHE H H 1 8.158 0.020 . 1 . . . . A 5 PHE H . 34405 1 13 . 1 . 1 5 5 PHE HA H 1 4.263 0.020 . 1 . . . . A 5 PHE HA . 34405 1 14 . 1 . 1 5 5 PHE HB2 H 1 3.110 0.020 . 2 . . . . A 5 PHE HB2 . 34405 1 15 . 1 . 1 5 5 PHE HB3 H 1 3.000 0.020 . 2 . . . . A 5 PHE HB3 . 34405 1 16 . 1 . 1 6 6 PHE H H 1 8.029 0.020 . 1 . . . . A 6 PHE H . 34405 1 17 . 1 . 1 6 6 PHE HA H 1 4.217 0.020 . 1 . . . . A 6 PHE HA . 34405 1 18 . 1 . 1 6 6 PHE HB2 H 1 3.244 0.020 . 2 . . . . A 6 PHE HB2 . 34405 1 19 . 1 . 1 6 6 PHE HB3 H 1 3.011 0.020 . 2 . . . . A 6 PHE HB3 . 34405 1 20 . 1 . 1 8 8 LYS H H 1 8.002 0.020 . 1 . . . . A 8 LYS H . 34405 1 21 . 1 . 1 8 8 LYS HA H 1 4.037 0.020 . 1 . . . . A 8 LYS HA . 34405 1 22 . 1 . 1 9 9 ALA H H 1 8.144 0.020 . 1 . . . . A 9 ALA H . 34405 1 23 . 1 . 1 9 9 ALA HA H 1 4.016 0.020 . 1 . . . . A 9 ALA HA . 34405 1 24 . 1 . 1 9 9 ALA HB1 H 1 1.587 0.020 . 1 . . . . A 9 ALA HB1 . 34405 1 25 . 1 . 1 9 9 ALA HB2 H 1 1.587 0.020 . 1 . . . . A 9 ALA HB2 . 34405 1 26 . 1 . 1 9 9 ALA HB3 H 1 1.587 0.020 . 1 . . . . A 9 ALA HB3 . 34405 1 27 . 1 . 1 10 10 ALA H H 1 8.266 0.020 . 1 . . . . A 10 ALA H . 34405 1 28 . 1 . 1 10 10 ALA HA H 1 4.167 0.020 . 1 . . . . A 10 ALA HA . 34405 1 29 . 1 . 1 10 10 ALA HB1 H 1 1.572 0.020 . 1 . . . . A 10 ALA HB1 . 34405 1 30 . 1 . 1 10 10 ALA HB2 H 1 1.572 0.020 . 1 . . . . A 10 ALA HB2 . 34405 1 31 . 1 . 1 10 10 ALA HB3 H 1 1.572 0.020 . 1 . . . . A 10 ALA HB3 . 34405 1 32 . 1 . 1 11 11 HIS H H 1 8.165 0.020 . 1 . . . . A 11 HIS H . 34405 1 33 . 1 . 1 11 11 HIS HA H 1 4.519 0.020 . 1 . . . . A 11 HIS HA . 34405 1 34 . 1 . 1 11 11 HIS HB2 H 1 3.374 0.020 . 1 . . . . A 11 HIS HB2 . 34405 1 35 . 1 . 1 12 12 ALA H H 1 8.463 0.020 . 1 . . . . A 12 ALA H . 34405 1 36 . 1 . 1 12 12 ALA HA H 1 4.194 0.020 . 1 . . . . A 12 ALA HA . 34405 1 37 . 1 . 1 12 12 ALA HB1 H 1 1.474 0.020 . 1 . . . . A 12 ALA HB1 . 34405 1 38 . 1 . 1 12 12 ALA HB2 H 1 1.474 0.020 . 1 . . . . A 12 ALA HB2 . 34405 1 39 . 1 . 1 12 12 ALA HB3 H 1 1.474 0.020 . 1 . . . . A 12 ALA HB3 . 34405 1 40 . 1 . 1 13 13 GLY H H 1 8.644 0.020 . 1 . . . . A 13 GLY H . 34405 1 41 . 1 . 1 13 13 GLY HA2 H 1 3.735 0.020 . 1 . . . . A 13 GLY HA2 . 34405 1 42 . 1 . 1 13 13 GLY HA3 H 1 3.735 0.020 . 1 . . . . A 13 GLY HA3 . 34405 1 43 . 1 . 1 14 14 LYS H H 1 8.213 0.020 . 1 . . . . A 14 LYS H . 34405 1 44 . 1 . 1 14 14 LYS HA H 1 3.972 0.020 . 1 . . . . A 14 LYS HA . 34405 1 45 . 1 . 1 14 14 LYS HB2 H 1 1.889 0.020 . 2 . . . . A 14 LYS HB2 . 34405 1 46 . 1 . 1 14 14 LYS HB3 H 1 1.683 0.020 . 2 . . . . A 14 LYS HB3 . 34405 1 47 . 1 . 1 14 14 LYS HD2 H 1 1.585 0.020 . 1 . . . . A 14 LYS HD2 . 34405 1 48 . 1 . 1 14 14 LYS HD3 H 1 1.585 0.020 . 1 . . . . A 14 LYS HD3 . 34405 1 49 . 1 . 1 14 14 LYS HE2 H 1 2.958 0.020 . 1 . . . . A 14 LYS HE2 . 34405 1 50 . 1 . 1 14 14 LYS HE3 H 1 2.958 0.020 . 1 . . . . A 14 LYS HE3 . 34405 1 51 . 1 . 1 15 15 HIS H H 1 8.513 0.020 . 1 . . . . A 15 HIS H . 34405 1 52 . 1 . 1 15 15 HIS HA H 1 4.555 0.020 . 1 . . . . A 15 HIS HA . 34405 1 53 . 1 . 1 15 15 HIS HB2 H 1 3.362 0.020 . 2 . . . . A 15 HIS HB2 . 34405 1 54 . 1 . 1 15 15 HIS HB3 H 1 3.236 0.020 . 2 . . . . A 15 HIS HB3 . 34405 1 55 . 1 . 1 16 16 ALA H H 1 8.422 0.020 . 1 . . . . A 16 ALA H . 34405 1 56 . 1 . 1 16 16 ALA HA H 1 4.213 0.020 . 1 . . . . A 16 ALA HA . 34405 1 57 . 1 . 1 16 16 ALA HB1 H 1 1.476 0.020 . 1 . . . . A 16 ALA HB1 . 34405 1 58 . 1 . 1 16 16 ALA HB2 H 1 1.476 0.020 . 1 . . . . A 16 ALA HB2 . 34405 1 59 . 1 . 1 16 16 ALA HB3 H 1 1.476 0.020 . 1 . . . . A 16 ALA HB3 . 34405 1 60 . 1 . 1 17 17 GLY H H 1 8.019 0.020 . 1 . . . . A 17 GLY H . 34405 1 61 . 1 . 1 17 17 GLY HA2 H 1 3.930 0.020 . 1 . . . . A 17 GLY HA2 . 34405 1 62 . 1 . 1 17 17 GLY HA3 H 1 3.930 0.020 . 1 . . . . A 17 GLY HA3 . 34405 1 63 . 1 . 1 18 18 LYS H H 1 7.694 0.020 . 1 . . . . A 18 LYS H . 34405 1 64 . 1 . 1 18 18 LYS HA H 1 4.047 0.020 . 1 . . . . A 18 LYS HA . 34405 1 65 . 1 . 1 18 18 LYS HB2 H 1 1.834 0.020 . 2 . . . . A 18 LYS HB2 . 34405 1 66 . 1 . 1 18 18 LYS HB3 H 1 1.682 0.020 . 2 . . . . A 18 LYS HB3 . 34405 1 67 . 1 . 1 18 18 LYS HG2 H 1 1.266 0.020 . 1 . . . . A 18 LYS HG2 . 34405 1 68 . 1 . 1 18 18 LYS HG3 H 1 1.266 0.020 . 1 . . . . A 18 LYS HG3 . 34405 1 69 . 1 . 1 18 18 LYS HD2 H 1 1.558 0.020 . 1 . . . . A 18 LYS HD2 . 34405 1 70 . 1 . 1 18 18 LYS HD3 H 1 1.558 0.020 . 1 . . . . A 18 LYS HD3 . 34405 1 71 . 1 . 1 18 18 LYS HE2 H 1 2.934 0.020 . 1 . . . . A 18 LYS HE2 . 34405 1 72 . 1 . 1 18 18 LYS HE3 H 1 2.934 0.020 . 1 . . . . A 18 LYS HE3 . 34405 1 73 . 1 . 1 19 19 ALA H H 1 8.061 0.020 . 1 . . . . A 19 ALA H . 34405 1 74 . 1 . 1 19 19 ALA HA H 1 4.311 0.020 . 1 . . . . A 19 ALA HA . 34405 1 75 . 1 . 1 19 19 ALA HB1 H 1 1.516 0.020 . 1 . . . . A 19 ALA HB1 . 34405 1 76 . 1 . 1 19 19 ALA HB2 H 1 1.516 0.020 . 1 . . . . A 19 ALA HB2 . 34405 1 77 . 1 . 1 19 19 ALA HB3 H 1 1.516 0.020 . 1 . . . . A 19 ALA HB3 . 34405 1 78 . 1 . 1 20 20 ALA H H 1 8.209 0.020 . 1 . . . . A 20 ALA H . 34405 1 79 . 1 . 1 20 20 ALA HA H 1 3.994 0.020 . 1 . . . . A 20 ALA HA . 34405 1 80 . 1 . 1 20 20 ALA HB1 H 1 1.382 0.020 . 1 . . . . A 20 ALA HB1 . 34405 1 81 . 1 . 1 20 20 ALA HB2 H 1 1.382 0.020 . 1 . . . . A 20 ALA HB2 . 34405 1 82 . 1 . 1 20 20 ALA HB3 H 1 1.382 0.020 . 1 . . . . A 20 ALA HB3 . 34405 1 83 . 1 . 1 21 21 LEU H H 1 8.296 0.020 . 1 . . . . A 21 LEU H . 34405 1 84 . 1 . 1 21 21 LEU HA H 1 4.152 0.020 . 1 . . . . A 21 LEU HA . 34405 1 85 . 1 . 1 21 21 LEU HB2 H 1 1.835 0.020 . 1 . . . . A 21 LEU HB2 . 34405 1 86 . 1 . 1 21 21 LEU HB3 H 1 1.835 0.020 . 1 . . . . A 21 LEU HB3 . 34405 1 87 . 1 . 1 21 21 LEU HD11 H 1 0.961 0.020 . 2 . . . . A 21 LEU HD11 . 34405 1 88 . 1 . 1 21 21 LEU HD12 H 1 0.961 0.020 . 2 . . . . A 21 LEU HD12 . 34405 1 89 . 1 . 1 21 21 LEU HD13 H 1 0.961 0.020 . 2 . . . . A 21 LEU HD13 . 34405 1 90 . 1 . 1 21 21 LEU HD21 H 1 0.933 0.020 . 2 . . . . A 21 LEU HD21 . 34405 1 91 . 1 . 1 21 21 LEU HD22 H 1 0.933 0.020 . 2 . . . . A 21 LEU HD22 . 34405 1 92 . 1 . 1 21 21 LEU HD23 H 1 0.933 0.020 . 2 . . . . A 21 LEU HD23 . 34405 1 93 . 1 . 1 22 22 THR H H 1 8.303 0.020 . 1 . . . . A 22 THR H . 34405 1 94 . 1 . 1 22 22 THR HA H 1 4.272 0.020 . 1 . . . . A 22 THR HA . 34405 1 95 . 1 . 1 22 22 THR HB H 1 3.938 0.020 . 1 . . . . A 22 THR HB . 34405 1 96 . 1 . 1 22 22 THR HG21 H 1 1.266 0.020 . 1 . . . . A 22 THR HG1 . 34405 1 97 . 1 . 1 22 22 THR HG22 H 1 1.266 0.020 . 1 . . . . A 22 THR HG1 . 34405 1 98 . 1 . 1 22 22 THR HG23 H 1 1.266 0.020 . 1 . . . . A 22 THR HG1 . 34405 1 99 . 1 . 1 23 23 HIS H H 1 7.903 0.020 . 1 . . . . A 23 HIS H . 34405 1 100 . 1 . 1 23 23 HIS HA H 1 4.462 0.020 . 1 . . . . A 23 HIS HA . 34405 1 101 . 1 . 1 23 23 HIS HB2 H 1 3.388 0.020 . 2 . . . . A 23 HIS HB2 . 34405 1 102 . 1 . 1 23 23 HIS HB3 H 1 3.312 0.020 . 2 . . . . A 23 HIS HB3 . 34405 1 103 . 1 . 1 24 24 TYR H H 1 8.166 0.020 . 1 . . . . A 24 TYR H . 34405 1 104 . 1 . 1 24 24 TYR HA H 1 4.117 0.020 . 1 . . . . A 24 TYR HA . 34405 1 105 . 1 . 1 24 24 TYR HB2 H 1 3.202 0.020 . 2 . . . . A 24 TYR HB2 . 34405 1 106 . 1 . 1 24 24 TYR HB3 H 1 3.202 0.020 . 2 . . . . A 24 TYR HB3 . 34405 1 107 . 1 . 1 25 25 LEU H H 1 8.144 0.020 . 1 . . . . A 25 LEU H . 34405 1 108 . 1 . 1 25 25 LEU HA H 1 4.178 0.020 . 1 . . . . A 25 LEU HA . 34405 1 109 . 1 . 1 25 25 LEU HB2 H 1 1.807 0.020 . 1 . . . . A 25 LEU HB2 . 34405 1 110 . 1 . 1 25 25 LEU HB3 H 1 1.807 0.020 . 1 . . . . A 25 LEU HB3 . 34405 1 111 . 1 . 1 25 25 LEU HD11 H 1 0.934 0.020 . 1 . . . . A 25 LEU HD11 . 34405 1 112 . 1 . 1 25 25 LEU HD12 H 1 0.934 0.020 . 1 . . . . A 25 LEU HD12 . 34405 1 113 . 1 . 1 25 25 LEU HD13 H 1 0.934 0.020 . 1 . . . . A 25 LEU HD13 . 34405 1 114 . 1 . 1 25 25 LEU HD21 H 1 0.934 0.020 . 1 . . . . A 25 LEU HD21 . 34405 1 115 . 1 . 1 25 25 LEU HD22 H 1 0.934 0.020 . 1 . . . . A 25 LEU HD22 . 34405 1 116 . 1 . 1 25 25 LEU HD23 H 1 0.934 0.020 . 1 . . . . A 25 LEU HD23 . 34405 1 stop_ save_