################################### # 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 18056 _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' . . . 18056 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 8.455 . . 1 . . . . 1 ALA H . 18056 1 2 . 1 1 1 1 ALA N N 15 127.591 . . 1 . . . . 1 ALA N . 18056 1 3 . 1 1 3 3 TRP H H 1 7.923 . . 1 . . . . 3 TRP H . 18056 1 4 . 1 1 3 3 TRP HE1 H 1 10.216 . . 1 . . . . 3 TRP HE1 . 18056 1 5 . 1 1 3 3 TRP N N 15 116.838 . . 1 . . . . 3 TRP N . 18056 1 6 . 1 1 3 3 TRP NE1 N 15 130.282 . . 1 . . . . 3 TRP NE1 . 18056 1 7 . 1 1 4 4 ALA H H 1 10.128 . . 1 . . . . 4 ALA H . 18056 1 8 . 1 1 4 4 ALA N N 15 121.103 . . 1 . . . . 4 ALA N . 18056 1 9 . 1 1 5 5 THR H H 1 8.276 . . 1 . . . . 5 THR H . 18056 1 10 . 1 1 5 5 THR N N 15 113.607 . . 1 . . . . 5 THR N . 18056 1 11 . 1 1 6 6 ALA H H 1 8.975 . . 1 . . . . 6 ALA H . 18056 1 12 . 1 1 6 6 ALA N N 15 127.902 . . 1 . . . . 6 ALA N . 18056 1 13 . 1 1 7 7 GLU H H 1 9.470 . . 1 . . . . 7 GLU H . 18056 1 14 . 1 1 7 7 GLU N N 15 125.703 . . 1 . . . . 7 GLU N . 18056 1 15 . 1 1 8 8 TYR H H 1 7.449 . . 1 . . . . 8 TYR H . 18056 1 16 . 1 1 8 8 TYR N N 15 113.554 . . 1 . . . . 8 TYR N . 18056 1 17 . 1 1 9 9 ASP H H 1 8.673 . . 1 . . . . 9 ASP H . 18056 1 18 . 1 1 9 9 ASP N N 15 119.058 . . 1 . . . . 9 ASP N . 18056 1 19 . 1 1 10 10 TYR H H 1 8.251 . . 1 . . . . 10 TYR H . 18056 1 20 . 1 1 10 10 TYR N N 15 122.043 . . 1 . . . . 10 TYR N . 18056 1 21 . 1 1 11 11 ASP H H 1 7.185 . . 1 . . . . 11 ASP H . 18056 1 22 . 1 1 11 11 ASP N N 15 126.220 . . 1 . . . . 11 ASP N . 18056 1 23 . 1 1 12 12 ALA H H 1 7.777 . . 1 . . . . 12 ALA H . 18056 1 24 . 1 1 12 12 ALA N N 15 124.182 . . 1 . . . . 12 ALA N . 18056 1 25 . 1 1 13 13 ALA H H 1 8.976 . . 1 . . . . 13 ALA H . 18056 1 26 . 1 1 13 13 ALA N N 15 126.246 . . 1 . . . . 13 ALA N . 18056 1 27 . 1 1 14 14 GLU H H 1 7.121 . . 1 . . . . 14 GLU H . 18056 1 28 . 1 1 14 14 GLU N N 15 113.777 . . 1 . . . . 14 GLU N . 18056 1 29 . 1 1 15 15 ASP H H 1 8.766 . . 1 . . . . 15 ASP H . 18056 1 30 . 1 1 15 15 ASP N N 15 119.495 . . 1 . . . . 15 ASP N . 18056 1 31 . 1 1 16 16 ASN H H 1 7.496 . . 1 . . . . 16 ASN H . 18056 1 32 . 1 1 16 16 ASN HD21 H 1 7.530 . . 2 . . . . 16 ASN HD21 . 18056 1 33 . 1 1 16 16 ASN N N 15 115.081 . . 1 . . . . 16 ASN N . 18056 1 34 . 1 1 16 16 ASN ND2 N 15 110.795 . . 1 . . . . 16 ASN ND2 . 18056 1 35 . 1 1 17 17 GLU H H 1 7.637 . . 1 . . . . 17 GLU H . 18056 1 36 . 1 1 17 17 GLU N N 15 118.544 . . 1 . . . . 17 GLU N . 18056 1 37 . 1 1 18 18 LEU H H 1 8.776 . . 1 . . . . 18 LEU H . 18056 1 38 . 1 1 18 18 LEU N N 15 122.825 . . 1 . . . . 18 LEU N . 18056 1 39 . 1 1 19 19 THR H H 1 7.425 . . 1 . . . . 19 THR H . 18056 1 40 . 1 1 19 19 THR N N 15 114.759 . . 1 . . . . 19 THR N . 18056 1 41 . 1 1 20 20 PHE H H 1 9.086 . . 1 . . . . 20 PHE H . 18056 1 42 . 1 1 20 20 PHE N N 15 120.799 . . 1 . . . . 20 PHE N . 18056 1 43 . 1 1 21 21 VAL H H 1 9.293 . . 1 . . . . 21 VAL H . 18056 1 44 . 1 1 21 21 VAL N N 15 117.226 . . 1 . . . . 21 VAL N . 18056 1 45 . 1 1 22 22 GLU H H 1 8.856 . . 1 . . . . 22 GLU H . 18056 1 46 . 1 1 22 22 GLU N N 15 120.973 . . 1 . . . . 22 GLU N . 18056 1 47 . 1 1 23 23 ASN H H 1 8.938 . . 1 . . . . 23 ASN H . 18056 1 48 . 1 1 23 23 ASN HD21 H 1 7.021 . . 2 . . . . 23 ASN HD21 . 18056 1 49 . 1 1 23 23 ASN N N 15 117.670 . . 1 . . . . 23 ASN N . 18056 1 50 . 1 1 23 23 ASN ND2 N 15 114.200 . . 1 . . . . 23 ASN ND2 . 18056 1 51 . 1 1 24 24 ASP H H 1 8.667 . . 1 . . . . 24 ASP H . 18056 1 52 . 1 1 24 24 ASP N N 15 123.072 . . 1 . . . . 24 ASP N . 18056 1 53 . 1 1 25 25 LYS H H 1 8.266 . . 1 . . . . 25 LYS H . 18056 1 54 . 1 1 25 25 LYS N N 15 120.587 . . 1 . . . . 25 LYS N . 18056 1 55 . 1 1 26 26 ILE H H 1 9.364 . . 1 . . . . 26 ILE H . 18056 1 56 . 1 1 26 26 ILE N N 15 107.482 . . 1 . . . . 26 ILE N . 18056 1 57 . 1 1 27 27 ILE H H 1 9.857 . . 1 . . . . 27 ILE H . 18056 1 58 . 1 1 27 27 ILE N N 15 119.253 . . 1 . . . . 27 ILE N . 18056 1 59 . 1 1 28 28 ASN H H 1 9.136 . . 1 . . . . 28 ASN H . 18056 1 60 . 1 1 28 28 ASN HD21 H 1 7.117 . . 2 . . . . 28 ASN HD21 . 18056 1 61 . 1 1 28 28 ASN N N 15 115.901 . . 1 . . . . 28 ASN N . 18056 1 62 . 1 1 28 28 ASN ND2 N 15 115.738 . . 1 . . . . 28 ASN ND2 . 18056 1 63 . 1 1 29 29 ILE H H 1 7.982 . . 1 . . . . 29 ILE H . 18056 1 64 . 1 1 29 29 ILE N N 15 117.255 . . 1 . . . . 29 ILE N . 18056 1 65 . 1 1 30 30 GLU H H 1 9.285 . . 1 . . . . 30 GLU H . 18056 1 66 . 1 1 30 30 GLU N N 15 125.320 . . 1 . . . . 30 GLU N . 18056 1 67 . 1 1 31 31 PHE H H 1 8.769 . . 1 . . . . 31 PHE H . 18056 1 68 . 1 1 31 31 PHE N N 15 128.731 . . 1 . . . . 31 PHE N . 18056 1 69 . 1 1 32 32 VAL H H 1 7.744 . . 1 . . . . 32 VAL H . 18056 1 70 . 1 1 32 32 VAL N N 15 118.274 . . 1 . . . . 32 VAL N . 18056 1 71 . 1 1 33 33 ASP H H 1 8.341 . . 1 . . . . 33 ASP H . 18056 1 72 . 1 1 33 33 ASP N N 15 120.568 . . 1 . . . . 33 ASP N . 18056 1 73 . 1 1 34 34 ASP H H 1 8.203 . . 1 . . . . 34 ASP H . 18056 1 74 . 1 1 34 34 ASP N N 15 118.376 . . 1 . . . . 34 ASP N . 18056 1 75 . 1 1 35 35 ASP H H 1 8.762 . . 1 . . . . 35 ASP H . 18056 1 76 . 1 1 35 35 ASP N N 15 117.045 . . 1 . . . . 35 ASP N . 18056 1 77 . 1 1 36 36 TRP H H 1 8.073 . . 1 . . . . 36 TRP H . 18056 1 78 . 1 1 36 36 TRP HE1 H 1 9.357 . . 1 . . . . 36 TRP HE1 . 18056 1 79 . 1 1 36 36 TRP N N 15 123.343 . . 1 . . . . 36 TRP N . 18056 1 80 . 1 1 36 36 TRP NE1 N 15 129.472 . . 1 . . . . 36 TRP NE1 . 18056 1 81 . 1 1 37 37 TRP H H 1 7.925 . . 1 . . . . 37 TRP H . 18056 1 82 . 1 1 37 37 TRP HE1 H 1 9.455 . . 1 . . . . 37 TRP HE1 . 18056 1 83 . 1 1 37 37 TRP N N 15 120.356 . . 1 . . . . 37 TRP N . 18056 1 84 . 1 1 37 37 TRP NE1 N 15 128.253 . . 1 . . . . 37 TRP NE1 . 18056 1 85 . 1 1 38 38 LEU H H 1 8.454 . . 1 . . . . 38 LEU H . 18056 1 86 . 1 1 38 38 LEU N N 15 121.364 . . 1 . . . . 38 LEU N . 18056 1 87 . 1 1 39 39 GLY H H 1 8.861 . . 1 . . . . 39 GLY H . 18056 1 88 . 1 1 39 39 GLY N N 15 109.838 . . 1 . . . . 39 GLY N . 18056 1 89 . 1 1 40 40 GLU H H 1 8.578 . . 1 . . . . 40 GLU H . 18056 1 90 . 1 1 40 40 GLU N N 15 120.373 . . 1 . . . . 40 GLU N . 18056 1 91 . 1 1 41 41 LEU H H 1 9.575 . . 1 . . . . 41 LEU H . 18056 1 92 . 1 1 41 41 LEU N N 15 126.540 . . 1 . . . . 41 LEU N . 18056 1 93 . 1 1 42 42 GLU H H 1 8.233 . . 1 . . . . 42 GLU H . 18056 1 94 . 1 1 42 42 GLU N N 15 129.750 . . 1 . . . . 42 GLU N . 18056 1 95 . 1 1 43 43 LYS H H 1 9.382 . . 1 . . . . 43 LYS H . 18056 1 96 . 1 1 43 43 LYS N N 15 113.978 . . 1 . . . . 43 LYS N . 18056 1 97 . 1 1 44 44 ASP H H 1 6.818 . . 1 . . . . 44 ASP H . 18056 1 98 . 1 1 44 44 ASP N N 15 114.568 . . 1 . . . . 44 ASP N . 18056 1 99 . 1 1 45 45 GLY H H 1 8.409 . . 1 . . . . 45 GLY H . 18056 1 100 . 1 1 45 45 GLY N N 15 110.085 . . 1 . . . . 45 GLY N . 18056 1 101 . 1 1 46 46 SER H H 1 8.722 . . 1 . . . . 46 SER H . 18056 1 102 . 1 1 46 46 SER N N 15 118.566 . . 1 . . . . 46 SER N . 18056 1 103 . 1 1 47 47 LYS H H 1 8.481 . . 1 . . . . 47 LYS H . 18056 1 104 . 1 1 47 47 LYS N N 15 119.721 . . 1 . . . . 47 LYS N . 18056 1 105 . 1 1 48 48 GLY H H 1 8.760 . . 1 . . . . 48 GLY H . 18056 1 106 . 1 1 48 48 GLY N N 15 108.811 . . 1 . . . . 48 GLY N . 18056 1 107 . 1 1 49 49 LEU H H 1 9.155 . . 1 . . . . 49 LEU H . 18056 1 108 . 1 1 49 49 LEU N N 15 120.105 . . 1 . . . . 49 LEU N . 18056 1 109 . 1 1 50 50 PHE H H 1 9.282 . . 1 . . . . 50 PHE H . 18056 1 110 . 1 1 50 50 PHE N N 15 115.555 . . 1 . . . . 50 PHE N . 18056 1 111 . 1 1 52 52 SER H H 1 7.906 . . 1 . . . . 52 SER H . 18056 1 112 . 1 1 52 52 SER N N 15 121.208 . . 1 . . . . 52 SER N . 18056 1 113 . 1 1 53 53 ASN H H 1 8.014 . . 1 . . . . 53 ASN H . 18056 1 114 . 1 1 53 53 ASN HD21 H 1 7.372 . . 2 . . . . 53 ASN HD21 . 18056 1 115 . 1 1 53 53 ASN N N 15 116.497 . . 1 . . . . 53 ASN N . 18056 1 116 . 1 1 53 53 ASN ND2 N 15 107.139 . . 1 . . . . 53 ASN ND2 . 18056 1 117 . 1 1 54 54 TYR H H 1 7.803 . . 1 . . . . 54 TYR H . 18056 1 118 . 1 1 54 54 TYR N N 15 119.595 . . 1 . . . . 54 TYR N . 18056 1 119 . 1 1 55 55 VAL H H 1 7.429 . . 1 . . . . 55 VAL H . 18056 1 120 . 1 1 55 55 VAL N N 15 109.527 . . 1 . . . . 55 VAL N . 18056 1 121 . 1 1 56 56 SER H H 1 8.593 . . 1 . . . . 56 SER H . 18056 1 122 . 1 1 56 56 SER N N 15 114.077 . . 1 . . . . 56 SER N . 18056 1 123 . 1 1 57 57 LEU H H 1 9.305 . . 1 . . . . 57 LEU H . 18056 1 124 . 1 1 57 57 LEU N N 15 129.899 . . 1 . . . . 57 LEU N . 18056 1 125 . 1 1 58 58 GLY H H 1 8.586 . . 1 . . . . 58 GLY H . 18056 1 126 . 1 1 58 58 GLY N N 15 112.141 . . 1 . . . . 58 GLY N . 18056 1 127 . 1 1 59 59 ASN H H 1 7.530 . . 1 . . . . 59 ASN H . 18056 1 128 . 1 1 59 59 ASN HD21 H 1 6.742 . . 2 . . . . 59 ASN HD21 . 18056 1 129 . 1 1 59 59 ASN N N 15 123.796 . . 1 . . . . 59 ASN N . 18056 1 130 . 1 1 59 59 ASN ND2 N 15 112.010 . . 1 . . . . 59 ASN ND2 . 18056 1 stop_ save_