################################### # 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 15589 _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 ; Chemical shift assignments were obtained by a combination of HSQC's taken at different pH values and an HNCA. Assignments at pH 2.5 obtained by conventional methods were back-traced to pH 5.8 via a series of HSQC experiments. The assignments were confirmed by partial connectivities from 3D HNCA, which also provided the CA assignments. There might be a higher degree of intrinsic ambiguity in the chemical shift assignments compared to conventional methods, as the assignments could not be confirmed by multiple triple resonance experiments. ; _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' . . . 15589 1 2 '3D HNCA' . . . 15589 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 VAL H H 1 8.75 . . . . . . . 1 VAL H . 15589 1 2 . 1 1 1 1 VAL CA C 13 62.26 . . . . . . . 1 VAL CA . 15589 1 3 . 1 1 1 1 VAL N N 15 123.97 . . . . . . . 1 VAL N . 15589 1 4 . 1 1 2 2 LEU H H 1 8.67 . . . . . . . 2 LEU H . 15589 1 5 . 1 1 2 2 LEU CA C 13 55.17 . . . . . . . 2 LEU CA . 15589 1 6 . 1 1 2 2 LEU N N 15 127.48 . . . . . . . 2 LEU N . 15589 1 7 . 1 1 3 3 SER H H 1 8.46 . . . . . . . 3 SER H . 15589 1 8 . 1 1 3 3 SER CA C 13 58.31 . . . . . . . 3 SER CA . 15589 1 9 . 1 1 3 3 SER N N 15 117.19 . . . . . . . 3 SER N . 15589 1 10 . 1 1 13 13 VAL H H 1 8.13 . . . . . . . 13 VAL H . 15589 1 11 . 1 1 13 13 VAL CA C 13 62.10 . . . . . . . 13 VAL CA . 15589 1 12 . 1 1 13 13 VAL N N 15 120.83 . . . . . . . 13 VAL N . 15589 1 13 . 1 1 20 20 ASP H H 1 8.51 . . . . . . . 20 ASP H . 15589 1 14 . 1 1 20 20 ASP CA C 13 54.32 . . . . . . . 20 ASP CA . 15589 1 15 . 1 1 20 20 ASP N N 15 120.36 . . . . . . . 20 ASP N . 15589 1 16 . 1 1 21 21 VAL H H 1 8.21 . . . . . . . 21 VAL H . 15589 1 17 . 1 1 21 21 VAL CA C 13 62.4 . . . . . . . 21 VAL CA . 15589 1 18 . 1 1 21 21 VAL N N 15 120.84 . . . . . . . 21 VAL N . 15589 1 19 . 1 1 22 22 ALA H H 1 8.49 . . . . . . . 22 ALA H . 15589 1 20 . 1 1 22 22 ALA CA C 13 52.97 . . . . . . . 22 ALA CA . 15589 1 21 . 1 1 22 22 ALA N N 15 126.92 . . . . . . . 22 ALA N . 15589 1 22 . 1 1 23 23 GLY H H 1 8.46 . . . . . . . 23 GLY H . 15589 1 23 . 1 1 23 23 GLY CA C 13 45.44 . . . . . . . 23 GLY CA . 15589 1 24 . 1 1 23 23 GLY N N 15 108.01 . . . . . . . 23 GLY N . 15589 1 25 . 1 1 24 24 HIS H H 1 8.49 . . . . . . . 24 HIS H . 15589 1 26 . 1 1 24 24 HIS CA C 13 55.59 . . . . . . . 24 HIS CA . 15589 1 27 . 1 1 24 24 HIS N N 15 118.05 . . . . . . . 24 HIS N . 15589 1 28 . 1 1 25 25 GLY H H 1 8.75 . . . . . . . 25 GLY H . 15589 1 29 . 1 1 25 25 GLY CA C 13 45.66 . . . . . . . 25 GLY CA . 15589 1 30 . 1 1 25 25 GLY N N 15 110.14 . . . . . . . 25 GLY N . 15589 1 31 . 1 1 26 26 GLN H H 1 8.49 . . . . . . . 26 GLN H . 15589 1 32 . 1 1 26 26 GLN CA C 13 56.13 . . . . . . . 26 GLN CA . 15589 1 33 . 1 1 26 26 GLN N N 15 120.00 . . . . . . . 26 GLN N . 15589 1 34 . 1 1 35 35 SER H H 1 8.32 . . . . . . . 35 SER H . 15589 1 35 . 1 1 35 35 SER CA C 13 58.51 . . . . . . . 35 SER CA . 15589 1 36 . 1 1 35 35 SER N N 15 116.94 . . . . . . . 35 SER N . 15589 1 37 . 1 1 38 38 GLU H H 1 9.06 . . . . . . . 38 GLU H . 15589 1 38 . 1 1 38 38 GLU CA C 13 56.90 . . . . . . . 38 GLU CA . 15589 1 39 . 1 1 38 38 GLU N N 15 121.81 . . . . . . . 38 GLU N . 15589 1 40 . 1 1 39 39 THR H H 1 8.37 . . . . . . . 39 THR H . 15589 1 41 . 1 1 39 39 THR CA C 13 62.10 . . . . . . . 39 THR CA . 15589 1 42 . 1 1 39 39 THR N N 15 116.30 . . . . . . . 39 THR N . 15589 1 43 . 1 1 42 42 LYS H H 1 7.96 . . . . . . . 42 LYS H . 15589 1 44 . 1 1 42 42 LYS CA C 13 57.07 . . . . . . . 42 LYS CA . 15589 1 45 . 1 1 42 42 LYS N N 15 119.58 . . . . . . . 42 LYS N . 15589 1 46 . 1 1 44 44 ASP H H 1 8.48 . . . . . . . 44 ASP H . 15589 1 47 . 1 1 44 44 ASP CA C 13 54.55 . . . . . . . 44 ASP CA . 15589 1 48 . 1 1 44 44 ASP N N 15 122.10 . . . . . . . 44 ASP N . 15589 1 49 . 1 1 46 46 PHE H H 1 8.27 . . . . . . . 46 PHE H . 15589 1 50 . 1 1 46 46 PHE CA C 13 58.09 . . . . . . . 46 PHE CA . 15589 1 51 . 1 1 46 46 PHE N N 15 119.00 . . . . . . . 46 PHE N . 15589 1 52 . 1 1 47 47 LYS H H 1 7.89 . . . . . . . 47 LYS H . 15589 1 53 . 1 1 47 47 LYS CA C 13 57.07 . . . . . . . 47 LYS CA . 15589 1 54 . 1 1 47 47 LYS N N 15 121.22 . . . . . . . 47 LYS N . 15589 1 55 . 1 1 48 48 HIS H H 1 8.51 . . . . . . . 48 HIS H . 15589 1 56 . 1 1 48 48 HIS CA C 13 55.97 . . . . . . . 48 HIS CA . 15589 1 57 . 1 1 48 48 HIS N N 15 119.73 . . . . . . . 48 HIS N . 15589 1 58 . 1 1 49 49 LEU H H 1 8.35 . . . . . . . 49 LEU H . 15589 1 59 . 1 1 49 49 LEU CA C 13 55.37 . . . . . . . 49 LEU CA . 15589 1 60 . 1 1 49 49 LEU N N 15 124.40 . . . . . . . 49 LEU N . 15589 1 61 . 1 1 51 51 THR H H 1 8.58 . . . . . . . 51 THR H . 15589 1 62 . 1 1 51 51 THR CA C 13 61.82 . . . . . . . 51 THR CA . 15589 1 63 . 1 1 51 51 THR N N 15 114.56 . . . . . . . 51 THR N . 15589 1 64 . 1 1 52 52 GLU H H 1 8.83 . . . . . . . 52 GLU H . 15589 1 65 . 1 1 52 52 GLU CA C 13 59.30 . . . . . . . 52 GLU CA . 15589 1 66 . 1 1 52 52 GLU N N 15 122.08 . . . . . . . 52 GLU N . 15589 1 67 . 1 1 53 53 ALA H H 1 8.10 . . . . . . . 53 ALA H . 15589 1 68 . 1 1 53 53 ALA CA C 13 54.30 . . . . . . . 53 ALA CA . 15589 1 69 . 1 1 53 53 ALA N N 15 122.10 . . . . . . . 53 ALA N . 15589 1 70 . 1 1 54 54 GLU H H 1 8.10 . . . . . . . 54 GLU H . 15589 1 71 . 1 1 54 54 GLU CA C 13 58.40 . . . . . . . 54 GLU CA . 15589 1 72 . 1 1 54 54 GLU N N 15 120.06 . . . . . . . 54 GLU N . 15589 1 73 . 1 1 55 55 MET H H 1 8.49 . . . . . . . 55 MET H . 15589 1 74 . 1 1 55 55 MET CA C 13 57.32 . . . . . . . 55 MET CA . 15589 1 75 . 1 1 55 55 MET N N 15 120.98 . . . . . . . 55 MET N . 15589 1 76 . 1 1 56 56 LYS H H 1 8.28 . . . . . . . 56 LYS H . 15589 1 77 . 1 1 56 56 LYS CA C 13 58.32 . . . . . . . 56 LYS CA . 15589 1 78 . 1 1 56 56 LYS N N 15 121.56 . . . . . . . 56 LYS N . 15589 1 79 . 1 1 57 57 ALA H H 1 8.10 . . . . . . . 57 ALA H . 15589 1 80 . 1 1 57 57 ALA CA C 13 54.18 . . . . . . . 57 ALA CA . 15589 1 81 . 1 1 57 57 ALA N N 15 122.10 . . . . . . . 57 ALA N . 15589 1 82 . 1 1 58 58 SER H H 1 8.10 . . . . . . . 58 SER H . 15589 1 83 . 1 1 58 58 SER CA C 13 60.49 . . . . . . . 58 SER CA . 15589 1 84 . 1 1 58 58 SER N N 15 114.06 . . . . . . . 58 SER N . 15589 1 85 . 1 1 59 59 GLU H H 1 8.25 . . . . . . . 59 GLU H . 15589 1 86 . 1 1 59 59 GLU CA C 13 58.14 . . . . . . . 59 GLU CA . 15589 1 87 . 1 1 59 59 GLU N N 15 123.14 . . . . . . . 59 GLU N . 15589 1 88 . 1 1 60 60 ASP H H 1 8.52 . . . . . . . 60 ASP H . 15589 1 89 . 1 1 60 60 ASP CA C 13 56.59 . . . . . . . 60 ASP CA . 15589 1 90 . 1 1 60 60 ASP N N 15 122.78 . . . . . . . 60 ASP N . 15589 1 91 . 1 1 61 61 LEU H H 1 7.96 . . . . . . . 61 LEU H . 15589 1 92 . 1 1 61 61 LEU CA C 13 56.72 . . . . . . . 61 LEU CA . 15589 1 93 . 1 1 61 61 LEU N N 15 121.29 . . . . . . . 61 LEU N . 15589 1 94 . 1 1 62 62 LYS H H 1 7.89 . . . . . . . 62 LYS H . 15589 1 95 . 1 1 62 62 LYS CA C 13 57.62 . . . . . . . 62 LYS CA . 15589 1 96 . 1 1 62 62 LYS N N 15 119.39 . . . . . . . 62 LYS N . 15589 1 97 . 1 1 63 63 LYS CA C 13 57.13 . . . . . . . 63 LYS CA . 15589 1 98 . 1 1 64 64 HIS H H 1 8.33 . . . . . . . 64 HIS H . 15589 1 99 . 1 1 64 64 HIS CA C 13 55.77 . . . . . . . 64 HIS CA . 15589 1 100 . 1 1 64 64 HIS N N 15 118.22 . . . . . . . 64 HIS N . 15589 1 101 . 1 1 65 65 GLY H H 1 8.44 . . . . . . . 65 GLY H . 15589 1 102 . 1 1 65 65 GLY CA C 13 45.41 . . . . . . . 65 GLY CA . 15589 1 103 . 1 1 65 65 GLY N N 15 109.80 . . . . . . . 65 GLY N . 15589 1 104 . 1 1 66 66 VAL H H 1 8.19 . . . . . . . 66 VAL H . 15589 1 105 . 1 1 66 66 VAL CA C 13 62.33 . . . . . . . 66 VAL CA . 15589 1 106 . 1 1 66 66 VAL N N 15 119.82 . . . . . . . 66 VAL N . 15589 1 107 . 1 1 67 67 THR H H 1 8.50 . . . . . . . 67 THR H . 15589 1 108 . 1 1 67 67 THR CA C 13 62.30 . . . . . . . 67 THR CA . 15589 1 109 . 1 1 67 67 THR N N 15 120.21 . . . . . . . 67 THR N . 15589 1 110 . 1 1 68 68 VAL H H 1 8.48 . . . . . . . 68 VAL H . 15589 1 111 . 1 1 68 68 VAL CA C 13 62.36 . . . . . . . 68 VAL CA . 15589 1 112 . 1 1 68 68 VAL N N 15 124.82 . . . . . . . 68 VAL N . 15589 1 113 . 1 1 69 69 LEU H H 1 8.55 . . . . . . . 69 LEU H . 15589 1 114 . 1 1 69 69 LEU CA C 13 55.12 . . . . . . . 69 LEU CA . 15589 1 115 . 1 1 69 69 LEU N N 15 124.82 . . . . . . . 69 LEU N . 15589 1 116 . 1 1 70 70 THR H H 1 8.27 . . . . . . . 70 THR H . 15589 1 117 . 1 1 70 70 THR CA C 13 61.79 . . . . . . . 70 THR CA . 15589 1 118 . 1 1 70 70 THR N N 15 115.68 . . . . . . . 70 THR N . 15589 1 119 . 1 1 71 71 ALA H H 1 8.52 . . . . . . . 71 ALA H . 15589 1 120 . 1 1 71 71 ALA CA C 13 52.71 . . . . . . . 71 ALA CA . 15589 1 121 . 1 1 71 71 ALA N N 15 124.82 . . . . . . . 71 ALA N . 15589 1 122 . 1 1 72 72 LEU H H 1 8.27 . . . . . . . 72 LEU H . 15589 1 123 . 1 1 72 72 LEU CA C 13 55.48 . . . . . . . 72 LEU CA . 15589 1 124 . 1 1 72 72 LEU N N 15 115.68 . . . . . . . 72 LEU N . 15589 1 125 . 1 1 73 73 GLY H H 1 8.53 . . . . . . . 73 GLY H . 15589 1 126 . 1 1 73 73 GLY CA C 13 45.24 . . . . . . . 73 GLY CA . 15589 1 127 . 1 1 73 73 GLY N N 15 109.80 . . . . . . . 73 GLY N . 15589 1 128 . 1 1 74 74 ALA H H 1 8.10 . . . . . . . 74 ALA H . 15589 1 129 . 1 1 74 74 ALA CA C 13 52.29 . . . . . . . 74 ALA CA . 15589 1 130 . 1 1 74 74 ALA N N 15 123.63 . . . . . . . 74 ALA N . 15589 1 131 . 1 1 75 75 ILE H H 1 8.31 . . . . . . . 75 ILE H . 15589 1 132 . 1 1 75 75 ILE CA C 13 61.00 . . . . . . . 75 ILE CA . 15589 1 133 . 1 1 75 75 ILE N N 15 121.08 . . . . . . . 75 ILE N . 15589 1 134 . 1 1 76 76 LEU H H 1 8.53 . . . . . . . 76 LEU H . 15589 1 135 . 1 1 76 76 LEU CA C 13 55.08 . . . . . . . 76 LEU CA . 15589 1 136 . 1 1 76 76 LEU N N 15 128.39 . . . . . . . 76 LEU N . 15589 1 137 . 1 1 77 77 LYS H H 1 8.04 . . . . . . . 77 LYS H . 15589 1 138 . 1 1 77 77 LYS CA C 13 57.61 . . . . . . . 77 LYS CA . 15589 1 139 . 1 1 77 77 LYS N N 15 128.10 . . . . . . . 77 LYS N . 15589 1 stop_ save_