################################### # 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 18072 _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-15N HSQC' . . . 18072 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 ALA H H 1 8.457 . . 1 . . . . 1 ALA H . 18072 1 2 . 1 1 1 1 ALA N N 15 127.636 . . 1 . . . . 1 ALA N . 18072 1 3 . 1 1 3 3 TRP H H 1 7.925 . . 1 . . . . 3 TRP H . 18072 1 4 . 1 1 3 3 TRP HE1 H 1 10.216 . . 1 . . . . 3 TRP HE1 . 18072 1 5 . 1 1 3 3 TRP N N 15 116.884 . . 1 . . . . 3 TRP N . 18072 1 6 . 1 1 3 3 TRP NE1 N 15 130.316 . . 1 . . . . 3 TRP NE1 . 18072 1 7 . 1 1 4 4 ALA H H 1 10.141 . . 1 . . . . 4 ALA H . 18072 1 8 . 1 1 4 4 ALA N N 15 121.112 . . 1 . . . . 4 ALA N . 18072 1 9 . 1 1 5 5 THR H H 1 8.287 . . 1 . . . . 5 THR H . 18072 1 10 . 1 1 5 5 THR N N 15 113.765 . . 1 . . . . 5 THR N . 18072 1 11 . 1 1 6 6 ALA H H 1 9.003 . . 1 . . . . 6 ALA H . 18072 1 12 . 1 1 6 6 ALA N N 15 128.046 . . 1 . . . . 6 ALA N . 18072 1 13 . 1 1 7 7 GLU H H 1 9.453 . . 1 . . . . 7 GLU H . 18072 1 14 . 1 1 7 7 GLU N N 15 125.889 . . 1 . . . . 7 GLU N . 18072 1 15 . 1 1 8 8 TYR H H 1 7.477 . . 1 . . . . 8 TYR H . 18072 1 16 . 1 1 8 8 TYR N N 15 113.525 . . 1 . . . . 8 TYR N . 18072 1 17 . 1 1 9 9 ASP H H 1 8.703 . . 1 . . . . 9 ASP H . 18072 1 18 . 1 1 9 9 ASP N N 15 119.301 . . 1 . . . . 9 ASP N . 18072 1 19 . 1 1 10 10 TYR H H 1 8.225 . . 1 . . . . 10 TYR H . 18072 1 20 . 1 1 10 10 TYR N N 15 121.740 . . 1 . . . . 10 TYR N . 18072 1 21 . 1 1 11 11 ASP H H 1 7.176 . . 1 . . . . 11 ASP H . 18072 1 22 . 1 1 11 11 ASP N N 15 126.161 . . 1 . . . . 11 ASP N . 18072 1 23 . 1 1 12 12 ALA H H 1 7.770 . . 1 . . . . 12 ALA H . 18072 1 24 . 1 1 12 12 ALA N N 15 124.230 . . 1 . . . . 12 ALA N . 18072 1 25 . 1 1 13 13 ALA H H 1 8.995 . . 1 . . . . 13 ALA H . 18072 1 26 . 1 1 13 13 ALA N N 15 126.372 . . 1 . . . . 13 ALA N . 18072 1 27 . 1 1 14 14 GLU H H 1 7.130 . . 1 . . . . 14 GLU H . 18072 1 28 . 1 1 14 14 GLU N N 15 113.626 . . 1 . . . . 14 GLU N . 18072 1 29 . 1 1 15 15 ASP H H 1 8.731 . . 1 . . . . 15 ASP H . 18072 1 30 . 1 1 15 15 ASP N N 15 119.553 . . 1 . . . . 15 ASP N . 18072 1 31 . 1 1 16 16 ASN H H 1 7.535 . . 1 . . . . 16 ASN H . 18072 1 32 . 1 1 16 16 ASN HD21 H 1 6.844 . . 2 . . . . 16 ASN HD21 . 18072 1 33 . 1 1 16 16 ASN N N 15 114.717 . . 1 . . . . 16 ASN N . 18072 1 34 . 1 1 16 16 ASN ND2 N 15 110.488 . . 1 . . . . 16 ASN ND2 . 18072 1 35 . 1 1 17 17 GLU H H 1 7.663 . . 1 . . . . 17 GLU H . 18072 1 36 . 1 1 17 17 GLU N N 15 118.706 . . 1 . . . . 17 GLU N . 18072 1 37 . 1 1 18 18 LEU H H 1 8.783 . . 1 . . . . 18 LEU H . 18072 1 38 . 1 1 18 18 LEU N N 15 122.858 . . 1 . . . . 18 LEU N . 18072 1 39 . 1 1 19 19 THR H H 1 7.403 . . 1 . . . . 19 THR H . 18072 1 40 . 1 1 19 19 THR N N 15 114.835 . . 1 . . . . 19 THR N . 18072 1 41 . 1 1 20 20 PHE H H 1 9.089 . . 1 . . . . 20 PHE H . 18072 1 42 . 1 1 20 20 PHE N N 15 120.822 . . 1 . . . . 20 PHE N . 18072 1 43 . 1 1 21 21 VAL H H 1 9.282 . . 1 . . . . 21 VAL H . 18072 1 44 . 1 1 21 21 VAL N N 15 117.253 . . 1 . . . . 21 VAL N . 18072 1 45 . 1 1 22 22 GLU H H 1 8.866 . . 1 . . . . 22 GLU H . 18072 1 46 . 1 1 22 22 GLU N N 15 121.038 . . 1 . . . . 22 GLU N . 18072 1 47 . 1 1 23 23 ASN H H 1 8.920 . . 1 . . . . 23 ASN H . 18072 1 48 . 1 1 23 23 ASN HD21 H 1 7.015 . . 2 . . . . 23 ASN HD21 . 18072 1 49 . 1 1 23 23 ASN N N 15 117.602 . . 1 . . . . 23 ASN N . 18072 1 50 . 1 1 23 23 ASN ND2 N 15 114.310 . . 1 . . . . 23 ASN ND2 . 18072 1 51 . 1 1 24 24 ASP H H 1 8.672 . . 1 . . . . 24 ASP H . 18072 1 52 . 1 1 24 24 ASP N N 15 123.186 . . 1 . . . . 24 ASP N . 18072 1 53 . 1 1 25 25 LYS H H 1 8.280 . . 1 . . . . 25 LYS H . 18072 1 54 . 1 1 25 25 LYS N N 15 120.684 . . 1 . . . . 25 LYS N . 18072 1 55 . 1 1 26 26 ILE H H 1 9.371 . . 1 . . . . 26 ILE H . 18072 1 56 . 1 1 26 26 ILE N N 15 107.535 . . 1 . . . . 26 ILE N . 18072 1 57 . 1 1 27 27 ILE H H 1 9.871 . . 1 . . . . 27 ILE H . 18072 1 58 . 1 1 27 27 ILE N N 15 119.283 . . 1 . . . . 27 ILE N . 18072 1 59 . 1 1 28 28 ASN H H 1 9.129 . . 1 . . . . 28 ASN H . 18072 1 60 . 1 1 28 28 ASN HD21 H 1 7.120 . . 2 . . . . 28 ASN HD21 . 18072 1 61 . 1 1 28 28 ASN N N 15 115.874 . . 1 . . . . 28 ASN N . 18072 1 62 . 1 1 28 28 ASN ND2 N 15 115.774 . . 1 . . . . 28 ASN ND2 . 18072 1 63 . 1 1 29 29 ILE H H 1 7.980 . . 1 . . . . 29 ILE H . 18072 1 64 . 1 1 29 29 ILE N N 15 117.266 . . 1 . . . . 29 ILE N . 18072 1 65 . 1 1 30 30 GLU H H 1 9.288 . . 1 . . . . 30 GLU H . 18072 1 66 . 1 1 30 30 GLU N N 15 125.357 . . 1 . . . . 30 GLU N . 18072 1 67 . 1 1 31 31 PHE H H 1 8.777 . . 1 . . . . 31 PHE H . 18072 1 68 . 1 1 31 31 PHE N N 15 128.825 . . 1 . . . . 31 PHE N . 18072 1 69 . 1 1 32 32 VAL H H 1 7.751 . . 1 . . . . 32 VAL H . 18072 1 70 . 1 1 32 32 VAL N N 15 118.149 . . 1 . . . . 32 VAL N . 18072 1 71 . 1 1 33 33 ASP H H 1 8.333 . . 1 . . . . 33 ASP H . 18072 1 72 . 1 1 33 33 ASP N N 15 120.681 . . 1 . . . . 33 ASP N . 18072 1 73 . 1 1 34 34 ASP H H 1 8.214 . . 1 . . . . 34 ASP H . 18072 1 74 . 1 1 34 34 ASP N N 15 118.593 . . 1 . . . . 34 ASP N . 18072 1 75 . 1 1 35 35 ASP H H 1 8.770 . . 1 . . . . 35 ASP H . 18072 1 76 . 1 1 35 35 ASP N N 15 116.962 . . 1 . . . . 35 ASP N . 18072 1 77 . 1 1 36 36 TRP H H 1 8.020 . . 1 . . . . 36 TRP H . 18072 1 78 . 1 1 36 36 TRP HE1 H 1 9.310 . . 1 . . . . 36 TRP HE1 . 18072 1 79 . 1 1 36 36 TRP N N 15 123.383 . . 1 . . . . 36 TRP N . 18072 1 80 . 1 1 36 36 TRP NE1 N 15 129.461 . . 1 . . . . 36 TRP NE1 . 18072 1 81 . 1 1 37 37 TRP H H 1 7.929 . . 1 . . . . 37 TRP H . 18072 1 82 . 1 1 37 37 TRP HE1 H 1 9.440 . . 1 . . . . 37 TRP HE1 . 18072 1 83 . 1 1 37 37 TRP N N 15 120.385 . . 1 . . . . 37 TRP N . 18072 1 84 . 1 1 37 37 TRP NE1 N 15 128.270 . . 1 . . . . 37 TRP NE1 . 18072 1 85 . 1 1 38 38 LEU H H 1 8.438 . . 1 . . . . 38 LEU H . 18072 1 86 . 1 1 38 38 LEU N N 15 121.384 . . 1 . . . . 38 LEU N . 18072 1 87 . 1 1 39 39 GLY H H 1 8.858 . . 1 . . . . 39 GLY H . 18072 1 88 . 1 1 39 39 GLY N N 15 109.862 . . 1 . . . . 39 GLY N . 18072 1 89 . 1 1 40 40 GLU H H 1 8.579 . . 1 . . . . 40 GLU H . 18072 1 90 . 1 1 40 40 GLU N N 15 120.378 . . 1 . . . . 40 GLU N . 18072 1 91 . 1 1 41 41 LEU H H 1 9.582 . . 1 . . . . 41 LEU H . 18072 1 92 . 1 1 41 41 LEU N N 15 126.474 . . 1 . . . . 41 LEU N . 18072 1 93 . 1 1 42 42 GLU H H 1 8.230 . . 1 . . . . 42 GLU H . 18072 1 94 . 1 1 42 42 GLU N N 15 129.753 . . 1 . . . . 42 GLU N . 18072 1 95 . 1 1 43 43 LYS H H 1 9.386 . . 1 . . . . 43 LYS H . 18072 1 96 . 1 1 43 43 LYS N N 15 113.995 . . 1 . . . . 43 LYS N . 18072 1 97 . 1 1 44 44 ASP H H 1 6.806 . . 1 . . . . 44 ASP H . 18072 1 98 . 1 1 44 44 ASP N N 15 114.574 . . 1 . . . . 44 ASP N . 18072 1 99 . 1 1 45 45 GLY H H 1 8.406 . . 1 . . . . 45 GLY H . 18072 1 100 . 1 1 45 45 GLY N N 15 110.087 . . 1 . . . . 45 GLY N . 18072 1 101 . 1 1 46 46 SER H H 1 8.719 . . 1 . . . . 46 SER H . 18072 1 102 . 1 1 46 46 SER N N 15 118.603 . . 1 . . . . 46 SER N . 18072 1 103 . 1 1 47 47 LYS H H 1 8.487 . . 1 . . . . 47 LYS H . 18072 1 104 . 1 1 47 47 LYS N N 15 119.804 . . 1 . . . . 47 LYS N . 18072 1 105 . 1 1 48 48 GLY H H 1 8.767 . . 1 . . . . 48 GLY H . 18072 1 106 . 1 1 48 48 GLY N N 15 108.896 . . 1 . . . . 48 GLY N . 18072 1 107 . 1 1 49 49 LEU H H 1 9.137 . . 1 . . . . 49 LEU H . 18072 1 108 . 1 1 49 49 LEU N N 15 120.153 . . 1 . . . . 49 LEU N . 18072 1 109 . 1 1 50 50 PHE H H 1 9.261 . . 1 . . . . 50 PHE H . 18072 1 110 . 1 1 50 50 PHE N N 15 115.431 . . 1 . . . . 50 PHE N . 18072 1 111 . 1 1 52 52 SER H H 1 7.918 . . 1 . . . . 52 SER H . 18072 1 112 . 1 1 52 52 SER N N 15 121.207 . . 1 . . . . 52 SER N . 18072 1 113 . 1 1 53 53 ASN H H 1 7.992 . . 1 . . . . 53 ASN H . 18072 1 114 . 1 1 53 53 ASN HD21 H 1 6.263 . . 2 . . . . 53 ASN HD21 . 18072 1 115 . 1 1 53 53 ASN N N 15 116.650 . . 1 . . . . 53 ASN N . 18072 1 116 . 1 1 53 53 ASN ND2 N 15 130.269 . . 1 . . . . 53 ASN ND2 . 18072 1 117 . 1 1 54 54 TYR H H 1 7.829 . . 1 . . . . 54 TYR H . 18072 1 118 . 1 1 54 54 TYR N N 15 119.639 . . 1 . . . . 54 TYR N . 18072 1 119 . 1 1 55 55 VAL H H 1 7.452 . . 1 . . . . 55 VAL H . 18072 1 120 . 1 1 55 55 VAL N N 15 109.628 . . 1 . . . . 55 VAL N . 18072 1 121 . 1 1 56 56 SER H H 1 8.607 . . 1 . . . . 56 SER H . 18072 1 122 . 1 1 56 56 SER N N 15 114.226 . . 1 . . . . 56 SER N . 18072 1 123 . 1 1 57 57 LEU H H 1 9.321 . . 1 . . . . 57 LEU H . 18072 1 124 . 1 1 57 57 LEU N N 15 129.924 . . 1 . . . . 57 LEU N . 18072 1 125 . 1 1 58 58 GLY H H 1 8.594 . . 1 . . . . 58 GLY H . 18072 1 126 . 1 1 58 58 GLY N N 15 112.219 . . 1 . . . . 58 GLY N . 18072 1 127 . 1 1 59 59 ASN H H 1 7.528 . . 1 . . . . 59 ASN H . 18072 1 128 . 1 1 59 59 ASN HD21 H 1 6.741 . . 2 . . . . 59 ASN HD21 . 18072 1 129 . 1 1 59 59 ASN N N 15 123.838 . . 1 . . . . 59 ASN N . 18072 1 130 . 1 1 59 59 ASN ND2 N 15 112.026 . . 1 . . . . 59 ASN ND2 . 18072 1 stop_ save_