################################### # 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 25406 _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' . . . 25406 1 2 '3D 1H-15N NOESY' . . . 25406 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 9 9 ARG H H 1 8.631 0.002 . 1 . . . . 3 ARG H . 25406 1 2 . 1 1 9 9 ARG N N 15 123.38 0.01 . 1 . . . . 3 ARG N . 25406 1 3 . 1 1 10 10 GLY H H 1 7.374 0.002 . 1 . . . . 4 GLY H . 25406 1 4 . 1 1 10 10 GLY N N 15 109.82 0.01 . 1 . . . . 4 GLY N . 25406 1 5 . 1 1 11 11 ILE H H 1 9.102 0.002 . 1 . . . . 5 ILE H . 25406 1 6 . 1 1 11 11 ILE N N 15 121.67 0.01 . 1 . . . . 5 ILE N . 25406 1 7 . 1 1 16 16 GLU H H 1 8.698 0.002 . 1 . . . . 10 GLU H . 25406 1 8 . 1 1 16 16 GLU N N 15 129.66 0.01 . 1 . . . . 10 GLU N . 25406 1 9 . 1 1 17 17 ALA H H 1 7.482 0.002 . 1 . . . . 11 ALA H . 25406 1 10 . 1 1 17 17 ALA N N 15 119.10 0.01 . 1 . . . . 11 ALA N . 25406 1 11 . 1 1 18 18 LEU H H 1 8.323 0.002 . 1 . . . . 12 LEU H . 25406 1 12 . 1 1 18 18 LEU N N 15 125.55 0.01 . 1 . . . . 12 LEU N . 25406 1 13 . 1 1 20 20 SER H H 1 8.412 0.002 . 1 . . . . 14 SER H . 25406 1 14 . 1 1 20 20 SER N N 15 112.93 0.01 . 1 . . . . 14 SER N . 25406 1 15 . 1 1 21 21 ASP H H 1 7.681 0.002 . 1 . . . . 15 ASP H . 25406 1 16 . 1 1 21 21 ASP N N 15 120.52 0.01 . 1 . . . . 15 ASP N . 25406 1 17 . 1 1 22 22 ILE H H 1 8.898 0.002 . 1 . . . . 16 ILE H . 25406 1 18 . 1 1 22 22 ILE N N 15 122.22 0.01 . 1 . . . . 16 ILE N . 25406 1 19 . 1 1 23 23 SER H H 1 8.470 0.002 . 1 . . . . 17 SER H . 25406 1 20 . 1 1 23 23 SER N N 15 121.33 0.01 . 1 . . . . 17 SER N . 25406 1 21 . 1 1 24 24 ILE H H 1 8.776 0.002 . 1 . . . . 18 ILE H . 25406 1 22 . 1 1 24 24 ILE N N 15 123.56 0.01 . 1 . . . . 18 ILE N . 25406 1 23 . 1 1 25 25 ASP H H 1 7.811 0.002 . 1 . . . . 19 ASP H . 25406 1 24 . 1 1 25 25 ASP N N 15 126.51 0.01 . 1 . . . . 19 ASP N . 25406 1 25 . 1 1 26 26 GLU H H 1 8.091 0.002 . 1 . . . . 20 GLU H . 25406 1 26 . 1 1 26 26 GLU N N 15 119.20 0.01 . 1 . . . . 20 GLU N . 25406 1 27 . 1 1 27 27 GLY H H 1 9.691 0.002 . 1 . . . . 21 GLY H . 25406 1 28 . 1 1 27 27 GLY N N 15 113.06 0.01 . 1 . . . . 21 GLY N . 25406 1 29 . 1 1 28 28 LYS H H 1 7.266 0.002 . 1 . . . . 22 LYS H . 25406 1 30 . 1 1 28 28 LYS N N 15 120.17 0.01 . 1 . . . . 22 LYS N . 25406 1 31 . 1 1 29 29 VAL H H 1 7.722 0.002 . 1 . . . . 23 VAL H . 25406 1 32 . 1 1 29 29 VAL N N 15 117.19 0.01 . 1 . . . . 23 VAL N . 25406 1 33 . 1 1 30 30 LEU H H 1 8.881 0.002 . 1 . . . . 24 LEU H . 25406 1 34 . 1 1 30 30 LEU N N 15 131.90 0.01 . 1 . . . . 24 LEU N . 25406 1 35 . 1 1 31 31 THR H H 1 8.031 0.002 . 1 . . . . 25 THR H . 25406 1 36 . 1 1 31 31 THR N N 15 119.67 0.01 . 1 . . . . 25 THR N . 25406 1 37 . 1 1 32 32 VAL H H 1 9.467 0.002 . 1 . . . . 26 VAL H . 25406 1 38 . 1 1 32 32 VAL N N 15 125.74 0.01 . 1 . . . . 26 VAL N . 25406 1 39 . 1 1 33 33 ALA H H 1 8.511 0.002 . 1 . . . . 27 ALA H . 25406 1 40 . 1 1 33 33 ALA N N 15 129.98 0.01 . 1 . . . . 27 ALA N . 25406 1 41 . 1 1 34 34 CYS H H 1 9.506 0.002 . 1 . . . . 28 CYS H . 25406 1 42 . 1 1 34 34 CYS N N 15 123.46 0.01 . 1 . . . . 28 CYS N . 25406 1 43 . 1 1 35 35 ALA H H 1 8.848 0.002 . 1 . . . . 29 ALA H . 25406 1 44 . 1 1 35 35 ALA N N 15 131.37 0.01 . 1 . . . . 29 ALA N . 25406 1 45 . 1 1 36 36 PHE H H 1 7.486 0.002 . 1 . . . . 30 PHE H . 25406 1 46 . 1 1 36 36 PHE N N 15 114.63 0.01 . 1 . . . . 30 PHE N . 25406 1 47 . 1 1 37 37 THR H H 1 8.423 0.002 . 1 . . . . 31 THR H . 25406 1 48 . 1 1 37 37 THR N N 15 110.13 0.01 . 1 . . . . 31 THR N . 25406 1 49 . 1 1 38 38 GLY H H 1 8.342 0.002 . 1 . . . . 32 GLY H . 25406 1 50 . 1 1 38 38 GLY N N 15 107.41 0.01 . 1 . . . . 32 GLY N . 25406 1 51 . 1 1 41 41 THR H H 1 8.544 0.002 . 1 . . . . 35 THR H . 25406 1 52 . 1 1 41 41 THR N N 15 118.68 0.01 . 1 . . . . 35 THR N . 25406 1 53 . 1 1 43 43 GLU H H 1 8.736 0.002 . 1 . . . . 37 GLU H . 25406 1 54 . 1 1 43 43 GLU N N 15 120.09 0.01 . 1 . . . . 37 GLU N . 25406 1 55 . 1 1 44 44 VAL H H 1 8.567 0.002 . 1 . . . . 38 VAL H . 25406 1 56 . 1 1 44 44 VAL N N 15 129.51 0.01 . 1 . . . . 38 VAL N . 25406 1 57 . 1 1 46 46 TRP H H 1 9.575 0.002 . 1 . . . . 40 TRP H . 25406 1 58 . 1 1 46 46 TRP N N 15 130.22 0.01 . 1 . . . . 40 TRP N . 25406 1 59 . 1 1 47 47 SER H H 1 9.446 0.002 . 1 . . . . 41 SER H . 25406 1 60 . 1 1 47 47 SER N N 15 115.13 0.01 . 1 . . . . 41 SER N . 25406 1 61 . 1 1 48 48 CYS H H 1 8.535 0.002 . 1 . . . . 42 CYS H . 25406 1 62 . 1 1 48 48 CYS N N 15 120.57 0.01 . 1 . . . . 42 CYS N . 25406 1 63 . 1 1 51 51 ARG H H 1 7.631 0.002 . 1 . . . . 45 ARG H . 25406 1 64 . 1 1 51 51 ARG N N 15 121.19 0.01 . 1 . . . . 45 ARG N . 25406 1 65 . 1 1 52 52 LYS H H 1 8.504 0.002 . 1 . . . . 46 LYS H . 25406 1 66 . 1 1 52 52 LYS N N 15 126.07 0.01 . 1 . . . . 46 LYS N . 25406 1 67 . 1 1 53 53 ILE H H 1 8.710 0.002 . 1 . . . . 47 ILE H . 25406 1 68 . 1 1 53 53 ILE N N 15 126.17 0.01 . 1 . . . . 47 ILE N . 25406 1 69 . 1 1 54 54 HIS H H 1 8.295 0.002 . 1 . . . . 48 HIS H . 25406 1 70 . 1 1 54 54 HIS N N 15 123.27 0.01 . 1 . . . . 48 HIS N . 25406 1 71 . 1 1 57 57 GLU H H 1 8.772 0.002 . 1 . . . . 51 GLU H . 25406 1 72 . 1 1 57 57 GLU N N 15 123.84 0.01 . 1 . . . . 51 GLU N . 25406 1 73 . 1 1 58 58 GLN H H 1 7.973 0.002 . 1 . . . . 52 GLN H . 25406 1 74 . 1 1 58 58 GLN N N 15 119.73 0.01 . 1 . . . . 52 GLN N . 25406 1 75 . 1 1 59 59 GLY H H 1 8.070 0.002 . 1 . . . . 53 GLY H . 25406 1 76 . 1 1 59 59 GLY N N 15 107.50 0.01 . 1 . . . . 53 GLY N . 25406 1 77 . 1 1 61 61 PHE H H 1 7.691 0.002 . 1 . . . . 55 PHE H . 25406 1 78 . 1 1 61 61 PHE N N 15 115.44 0.01 . 1 . . . . 55 PHE N . 25406 1 79 . 1 1 63 63 ILE H H 1 7.972 0.002 . 1 . . . . 57 ILE H . 25406 1 80 . 1 1 63 63 ILE N N 15 122.40 0.01 . 1 . . . . 57 ILE N . 25406 1 81 . 1 1 65 65 ASN H H 1 9.172 0.002 . 1 . . . . 59 ASN H . 25406 1 82 . 1 1 65 65 ASN N N 15 126.68 0.01 . 1 . . . . 59 ASN N . 25406 1 83 . 1 1 66 66 THR H H 1 9.213 0.002 . 1 . . . . 60 THR H . 25406 1 84 . 1 1 66 66 THR N N 15 117.10 0.01 . 1 . . . . 60 THR N . 25406 1 85 . 1 1 67 67 ASP H H 1 8.291 0.002 . 1 . . . . 61 ASP H . 25406 1 86 . 1 1 67 67 ASP N N 15 117.92 0.01 . 1 . . . . 61 ASP N . 25406 1 87 . 1 1 68 68 ASP H H 1 7.919 0.002 . 1 . . . . 62 ASP H . 25406 1 88 . 1 1 68 68 ASP N N 15 115.83 0.01 . 1 . . . . 62 ASP N . 25406 1 89 . 1 1 69 69 LEU H H 1 7.081 0.002 . 1 . . . . 63 LEU H . 25406 1 90 . 1 1 69 69 LEU N N 15 122.59 0.01 . 1 . . . . 63 LEU N . 25406 1 91 . 1 1 71 71 THR H H 1 8.631 0.002 . 1 . . . . 65 THR H . 25406 1 92 . 1 1 71 71 THR N N 15 125.24 0.01 . 1 . . . . 65 THR N . 25406 1 93 . 1 1 74 74 ILE H H 1 8.735 0.002 . 1 . . . . 68 ILE H . 25406 1 94 . 1 1 74 74 ILE N N 15 124.00 0.01 . 1 . . . . 68 ILE N . 25406 1 95 . 1 1 76 76 ASP H H 1 7.162 0.002 . 1 . . . . 70 ASP H . 25406 1 96 . 1 1 76 76 ASP N N 15 119.63 0.01 . 1 . . . . 70 ASP N . 25406 1 97 . 1 1 77 77 VAL H H 1 8.080 0.002 . 1 . . . . 71 VAL H . 25406 1 98 . 1 1 77 77 VAL N N 15 115.75 0.01 . 1 . . . . 71 VAL N . 25406 1 99 . 1 1 79 79 LYS H H 1 9.242 0.002 . 1 . . . . 73 LYS H . 25406 1 100 . 1 1 79 79 LYS N N 15 122.19 0.01 . 1 . . . . 73 LYS N . 25406 1 101 . 1 1 81 81 ASP H H 1 8.145 0.002 . 1 . . . . 75 ASP H . 25406 1 102 . 1 1 81 81 ASP N N 15 118.94 0.01 . 1 . . . . 75 ASP N . 25406 1 103 . 1 1 82 82 GLY H H 1 7.663 0.002 . 1 . . . . 76 GLY H . 25406 1 104 . 1 1 82 82 GLY N N 15 106.04 0.01 . 1 . . . . 76 GLY N . 25406 1 105 . 1 1 83 83 GLY H H 1 8.816 0.002 . 1 . . . . 77 GLY H . 25406 1 106 . 1 1 83 83 GLY N N 15 109.43 0.01 . 1 . . . . 77 GLY N . 25406 1 107 . 1 1 84 84 LEU H H 1 8.253 0.002 . 1 . . . . 78 LEU H . 25406 1 108 . 1 1 84 84 LEU N N 15 120.60 0.01 . 1 . . . . 78 LEU N . 25406 1 109 . 1 1 85 85 TYR H H 1 9.814 0.002 . 1 . . . . 79 TYR H . 25406 1 110 . 1 1 85 85 TYR N N 15 130.94 0.01 . 1 . . . . 79 TYR N . 25406 1 111 . 1 1 86 86 THR H H 1 9.272 0.002 . 1 . . . . 80 THR H . 25406 1 112 . 1 1 86 86 THR N N 15 118.17 0.01 . 1 . . . . 80 THR N . 25406 1 113 . 1 1 87 87 LEU H H 1 8.856 0.002 . 1 . . . . 81 LEU H . 25406 1 114 . 1 1 87 87 LEU N N 15 130.86 0.01 . 1 . . . . 81 LEU N . 25406 1 115 . 1 1 88 88 SER H H 1 8.792 0.002 . 1 . . . . 82 SER H . 25406 1 116 . 1 1 88 88 SER N N 15 119.91 0.01 . 1 . . . . 82 SER N . 25406 1 117 . 1 1 89 89 LEU H H 1 8.710 0.002 . 1 . . . . 83 LEU H . 25406 1 118 . 1 1 89 89 LEU N N 15 122.57 0.01 . 1 . . . . 83 LEU N . 25406 1 119 . 1 1 90 90 GLY H H 1 7.890 0.002 . 1 . . . . 84 GLY H . 25406 1 120 . 1 1 90 90 GLY N N 15 106.49 0.01 . 1 . . . . 84 GLY N . 25406 1 121 . 1 1 91 91 ASN H H 1 8.971 0.002 . 1 . . . . 85 ASN H . 25406 1 122 . 1 1 91 91 ASN N N 15 121.49 0.01 . 1 . . . . 85 ASN N . 25406 1 123 . 1 1 92 92 GLU H H 1 9.172 0.002 . 1 . . . . 86 GLU H . 25406 1 124 . 1 1 92 92 GLU N N 15 117.11 0.01 . 1 . . . . 86 GLU N . 25406 1 125 . 1 1 93 93 PHE H H 1 7.919 0.002 . 1 . . . . 87 PHE H . 25406 1 126 . 1 1 93 93 PHE N N 15 115.83 0.01 . 1 . . . . 87 PHE N . 25406 1 127 . 1 1 94 94 GLY H H 1 7.756 0.002 . 1 . . . . 88 GLY H . 25406 1 128 . 1 1 94 94 GLY N N 15 107.38 0.01 . 1 . . . . 88 GLY N . 25406 1 129 . 1 1 95 95 SER H H 1 8.452 0.002 . 1 . . . . 89 SER H . 25406 1 130 . 1 1 95 95 SER N N 15 112.46 0.01 . 1 . . . . 89 SER N . 25406 1 131 . 1 1 96 96 ASP H H 1 8.630 0.002 . 1 . . . . 90 ASP H . 25406 1 132 . 1 1 96 96 ASP N N 15 119.37 0.01 . 1 . . . . 90 ASP N . 25406 1 133 . 1 1 97 97 SER H H 1 8.211 0.002 . 1 . . . . 91 SER H . 25406 1 134 . 1 1 97 97 SER N N 15 115.75 0.01 . 1 . . . . 91 SER N . 25406 1 135 . 1 1 98 98 ALA H H 1 8.824 0.002 . 1 . . . . 92 ALA H . 25406 1 136 . 1 1 98 98 ALA N N 15 124.67 0.01 . 1 . . . . 92 ALA N . 25406 1 137 . 1 1 99 99 THR H H 1 8.335 0.002 . 1 . . . . 93 THR H . 25406 1 138 . 1 1 99 99 THR N N 15 111.98 0.01 . 1 . . . . 93 THR N . 25406 1 139 . 1 1 100 100 VAL H H 1 9.473 0.002 . 1 . . . . 94 VAL H . 25406 1 140 . 1 1 100 100 VAL N N 15 123.11 0.01 . 1 . . . . 94 VAL N . 25406 1 141 . 1 1 101 101 ASN H H 1 8.516 0.002 . 1 . . . . 95 ASN H . 25406 1 142 . 1 1 101 101 ASN N N 15 127.74 0.01 . 1 . . . . 95 ASN N . 25406 1 143 . 1 1 102 102 ILE H H 1 9.116 0.002 . 1 . . . . 96 ILE H . 25406 1 144 . 1 1 102 102 ILE N N 15 127.02 0.01 . 1 . . . . 96 ILE N . 25406 1 145 . 1 1 103 103 HIS H H 1 9.285 0.002 . 1 . . . . 97 HIS H . 25406 1 146 . 1 1 103 103 HIS N N 15 129.89 0.01 . 1 . . . . 97 HIS N . 25406 1 147 . 1 1 104 104 ILE H H 1 8.615 0.002 . 1 . . . . 98 ILE H . 25406 1 148 . 1 1 104 104 ILE N N 15 124.59 0.01 . 1 . . . . 98 ILE N . 25406 1 149 . 1 1 105 105 ARG H H 1 8.888 0.002 . 1 . . . . 99 ARG H . 25406 1 150 . 1 1 105 105 ARG N N 15 129.44 0.01 . 1 . . . . 99 ARG N . 25406 1 151 . 1 1 107 107 ILE H H 1 8.167 0.002 . 1 . . . . 101 ILE H . 25406 1 152 . 1 1 107 107 ILE N N 15 127.21 0.01 . 1 . . . . 101 ILE N . 25406 1 stop_ save_