################################### # 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 18617 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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-13C HSQC' . . . 18617 1 2 '2D 1H-15N HSQC' . . . 18617 1 3 '3D HNCA' . . . 18617 1 4 '3D 1H-15N NOESY' . . . 18617 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 4.03 0.01 . 2 . . . A 1 GLY HA2 . 18617 1 2 . 1 1 1 1 GLY HA3 H 1 3.8 0.01 . 2 . . . A 1 GLY HA3 . 18617 1 3 . 1 1 1 1 GLY CA C 13 43.9 0.1 . 1 . . . A 1 GLY CA . 18617 1 4 . 1 1 2 2 LEU HA H 1 4.12 0.01 . 1 . . . A 2 LEU HA . 18617 1 5 . 1 1 2 2 LEU CA C 13 58.6 0.1 . 1 . . . A 2 LEU CA . 18617 1 6 . 1 1 3 3 PHE H H 1 8.94 0.01 . 1 . . . A 3 PHE H . 18617 1 7 . 1 1 3 3 PHE HA H 1 4.26 0.01 . 1 . . . A 3 PHE HA . 18617 1 8 . 1 1 3 3 PHE CA C 13 61.6 0.1 . 1 . . . A 3 PHE CA . 18617 1 9 . 1 1 3 3 PHE N N 15 117.1 0.1 . 1 . . . A 3 PHE N . 18617 1 10 . 1 1 4 4 GLY H H 1 8.52 0.01 . 1 . . . A 4 GLY H . 18617 1 11 . 1 1 4 4 GLY HA2 H 1 4.01 0.01 . 2 . . . A 4 GLY HA2 . 18617 1 12 . 1 1 4 4 GLY HA3 H 1 3.84 0.01 . 2 . . . A 4 GLY HA3 . 18617 1 13 . 1 1 4 4 GLY CA C 13 46.9 0.1 . 1 . . . A 4 GLY CA . 18617 1 14 . 1 1 4 4 GLY N N 15 107.3 0.1 . 1 . . . A 4 GLY N . 18617 1 15 . 1 1 5 5 ALA H H 1 8.12 0.01 . 1 . . . A 5 ALA H . 18617 1 16 . 1 1 5 5 ALA HA H 1 4.26 0.01 . 1 . . . A 5 ALA HA . 18617 1 17 . 1 1 5 5 ALA CA C 13 55.1 0.1 . 1 . . . A 5 ALA CA . 18617 1 18 . 1 1 5 5 ALA N N 15 124.9 0.1 . 1 . . . A 5 ALA N . 18617 1 19 . 1 1 6 6 ILE H H 1 8.04 0.01 . 1 . . . A 6 ILE H . 18617 1 20 . 1 1 6 6 ILE HA H 1 3.76 0.01 . 1 . . . A 6 ILE HA . 18617 1 21 . 1 1 6 6 ILE CA C 13 65.1 0.1 . 1 . . . A 6 ILE CA . 18617 1 22 . 1 1 6 6 ILE N N 15 117.7 0.1 . 1 . . . A 6 ILE N . 18617 1 23 . 1 1 7 7 ALA H H 1 8.34 0.01 . 1 . . . A 7 ALA H . 18617 1 24 . 1 1 7 7 ALA HA H 1 3.97 0.01 . 1 . . . A 7 ALA HA . 18617 1 25 . 1 1 7 7 ALA CA C 13 55.5 0.1 . 1 . . . A 7 ALA CA . 18617 1 26 . 1 1 7 7 ALA N N 15 121.4 0.1 . 1 . . . A 7 ALA N . 18617 1 27 . 1 1 8 8 ALA H H 1 7.87 0.01 . 1 . . . A 8 ALA H . 18617 1 28 . 1 1 8 8 ALA HA H 1 4.23 0.01 . 1 . . . A 8 ALA HA . 18617 1 29 . 1 1 8 8 ALA CA C 13 54.6 0.1 . 1 . . . A 8 ALA CA . 18617 1 30 . 1 1 8 8 ALA N N 15 118.5 0.1 . 1 . . . A 8 ALA N . 18617 1 31 . 1 1 9 9 PHE H H 1 8.06 0.01 . 1 . . . A 9 PHE H . 18617 1 32 . 1 1 9 9 PHE HA H 1 4.4 0.01 . 1 . . . A 9 PHE HA . 18617 1 33 . 1 1 9 9 PHE CA C 13 60.6 0.1 . 1 . . . A 9 PHE CA . 18617 1 34 . 1 1 9 9 PHE N N 15 120 0.1 . 1 . . . A 9 PHE N . 18617 1 35 . 1 1 10 10 ILE H H 1 8.14 0.01 . 1 . . . A 10 ILE H . 18617 1 36 . 1 1 10 10 ILE HA H 1 3.74 0.01 . 1 . . . A 10 ILE HA . 18617 1 37 . 1 1 10 10 ILE CA C 13 64.1 0.1 . 1 . . . A 10 ILE CA . 18617 1 38 . 1 1 10 10 ILE N N 15 117.8 0.1 . 1 . . . A 10 ILE N . 18617 1 39 . 1 1 11 11 GLU H H 1 7.93 0.01 . 1 . . . A 11 GLU H . 18617 1 40 . 1 1 11 11 GLU HA H 1 4.12 0.01 . 1 . . . A 11 GLU HA . 18617 1 41 . 1 1 11 11 GLU CA C 13 58.6 0.1 . 1 . . . A 11 GLU CA . 18617 1 42 . 1 1 11 11 GLU N N 15 118.8 0.1 . 1 . . . A 11 GLU N . 18617 1 43 . 1 1 12 12 GLY H H 1 8.06 0.01 . 1 . . . A 12 GLY H . 18617 1 44 . 1 1 12 12 GLY HA2 H 1 4.16 0.01 . 2 . . . A 12 GLY HA2 . 18617 1 45 . 1 1 12 12 GLY HA3 H 1 3.87 0.01 . 2 . . . A 12 GLY HA3 . 18617 1 46 . 1 1 12 12 GLY CA C 13 45.8 0.1 . 1 . . . A 12 GLY CA . 18617 1 47 . 1 1 12 12 GLY N N 15 105.3 0.1 . 1 . . . A 12 GLY N . 18617 1 48 . 1 1 13 13 GLY H H 1 8.22 0.01 . 1 . . . A 13 GLY H . 18617 1 49 . 1 1 13 13 GLY HA2 H 1 4.01 0.01 . 2 . . . A 13 GLY HA2 . 18617 1 50 . 1 1 13 13 GLY HA3 H 1 3.69 0.01 . 2 . . . A 13 GLY HA3 . 18617 1 51 . 1 1 13 13 GLY CA C 13 45.6 0.1 . 1 . . . A 13 GLY CA . 18617 1 52 . 1 1 13 13 GLY N N 15 109.5 0.1 . 1 . . . A 13 GLY N . 18617 1 53 . 1 1 14 14 TRP H H 1 8.47 0.01 . 1 . . . A 14 TRP H . 18617 1 54 . 1 1 14 14 TRP HA H 1 4.47 0.01 . 1 . . . A 14 TRP HA . 18617 1 55 . 1 1 14 14 TRP CA C 13 59.7 0.1 . 1 . . . A 14 TRP CA . 18617 1 56 . 1 1 14 14 TRP N N 15 121.5 0.1 . 1 . . . A 14 TRP N . 18617 1 57 . 1 1 15 15 THR H H 1 8.16 0.01 . 1 . . . A 15 THR H . 18617 1 58 . 1 1 15 15 THR HA H 1 3.91 0.01 . 1 . . . A 15 THR HA . 18617 1 59 . 1 1 15 15 THR CA C 13 65.4 0.1 . 1 . . . A 15 THR CA . 18617 1 60 . 1 1 15 15 THR N N 15 112.2 0.1 . 1 . . . A 15 THR N . 18617 1 61 . 1 1 16 16 GLY H H 1 7.82 0.01 . 1 . . . A 16 GLY H . 18617 1 62 . 1 1 16 16 GLY HA2 H 1 3.98 0.01 . 2 . . . A 16 GLY HA2 . 18617 1 63 . 1 1 16 16 GLY HA3 H 1 3.79 0.01 . 2 . . . A 16 GLY HA3 . 18617 1 64 . 1 1 16 16 GLY CA C 13 46.6 0.1 . 1 . . . A 16 GLY CA . 18617 1 65 . 1 1 16 16 GLY N N 15 109.3 0.1 . 1 . . . A 16 GLY N . 18617 1 66 . 1 1 17 17 MET H H 1 7.95 0.01 . 1 . . . A 17 MET H . 18617 1 67 . 1 1 17 17 MET HA H 1 4.23 0.01 . 1 . . . A 17 MET HA . 18617 1 68 . 1 1 17 17 MET CA C 13 58.3 0.1 . 1 . . . A 17 MET CA . 18617 1 69 . 1 1 17 17 MET N N 15 120.8 0.1 . 1 . . . A 17 MET N . 18617 1 70 . 1 1 18 18 ILE H H 1 7.89 0.01 . 1 . . . A 18 ILE H . 18617 1 71 . 1 1 18 18 ILE HA H 1 3.93 0.01 . 1 . . . A 18 ILE HA . 18617 1 72 . 1 1 18 18 ILE CA C 13 63.5 0.1 . 1 . . . A 18 ILE CA . 18617 1 73 . 1 1 18 18 ILE N N 15 117.5 0.1 . 1 . . . A 18 ILE N . 18617 1 74 . 1 1 19 19 ASP H H 1 8.15 0.01 . 1 . . . A 19 ASP H . 18617 1 75 . 1 1 19 19 ASP HA H 1 4.54 0.01 . 1 . . . A 19 ASP HA . 18617 1 76 . 1 1 19 19 ASP CA C 13 57 0.1 . 1 . . . A 19 ASP CA . 18617 1 77 . 1 1 19 19 ASP N N 15 120.7 0.1 . 1 . . . A 19 ASP N . 18617 1 78 . 1 1 20 20 GLY H H 1 8.17 0.01 . 1 . . . A 20 GLY H . 18617 1 79 . 1 1 20 20 GLY HA2 H 1 3.94 0.01 . 2 . . . A 20 GLY HA2 . 18617 1 80 . 1 1 20 20 GLY HA3 H 1 3.86 0.01 . 2 . . . A 20 GLY HA3 . 18617 1 81 . 1 1 20 20 GLY CA C 13 46.4 0.1 . 1 . . . A 20 GLY CA . 18617 1 82 . 1 1 20 20 GLY N N 15 107 0.1 . 1 . . . A 20 GLY N . 18617 1 83 . 1 1 21 21 TRP H H 1 8.13 0.01 . 1 . . . A 21 TRP H . 18617 1 84 . 1 1 21 21 TRP HA H 1 4.5 0.01 . 1 . . . A 21 TRP HA . 18617 1 85 . 1 1 21 21 TRP CA C 13 59.2 0.1 . 1 . . . A 21 TRP CA . 18617 1 86 . 1 1 21 21 TRP N N 15 121.7 0.1 . 1 . . . A 21 TRP N . 18617 1 87 . 1 1 22 22 TYR H H 1 8.16 0.01 . 1 . . . A 22 TYR H . 18617 1 88 . 1 1 22 22 TYR HA H 1 4.35 0.01 . 1 . . . A 22 TYR HA . 18617 1 89 . 1 1 22 22 TYR CA C 13 59.4 0.1 . 1 . . . A 22 TYR CA . 18617 1 90 . 1 1 22 22 TYR N N 15 116.1 0.1 . 1 . . . A 22 TYR N . 18617 1 91 . 1 1 23 23 GLY H H 1 8.04 0.01 . 1 . . . A 23 GLY H . 18617 1 92 . 1 1 23 23 GLY HA2 H 1 4.03 0.01 . 1 . . . A 23 GLY HA2 . 18617 1 93 . 1 1 23 23 GLY HA3 H 1 4.03 0.01 . 1 . . . A 23 GLY HA3 . 18617 1 94 . 1 1 23 23 GLY CA C 13 45.8 0.1 . 1 . . . A 23 GLY CA . 18617 1 95 . 1 1 23 23 GLY N N 15 108.4 0.1 . 1 . . . A 23 GLY N . 18617 1 stop_ save_