################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30406 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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-1H NOESY' . . . 30406 1 2 '2D 1H-15N HSQC' . . . 30406 1 3 '2D 1H-13C HSQC' . . . 30406 1 4 '2D 1H-1H TOCSY' . . . 30406 1 5 '2D 1H-1H ECOSY' . . . 30406 1 6 '2D 1H-1H NOESY' . . . 30406 1 7 '2D 1H-1H TOCSY' . . . 30406 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 CYS HA H 1 4.545 0.000 . . . . . . A 1 CYS HA . 30406 1 2 . 1 . 1 1 1 CYS HB2 H 1 3.137 0.000 . . . . . . A 1 CYS HB2 . 30406 1 3 . 1 . 1 1 1 CYS HB3 H 1 3.334 0.000 . . . . . . A 1 CYS HB3 . 30406 1 4 . 1 . 1 1 1 CYS CA C 13 53.958 0.000 . . . . . . A 1 CYS CA . 30406 1 5 . 1 . 1 1 1 CYS CB C 13 41.813 0.000 . . . . . . A 1 CYS CB . 30406 1 6 . 1 . 1 2 2 ALA H H 1 9.292 0.003 . . . . . . A 2 ALA H . 30406 1 7 . 1 . 1 2 2 ALA HA H 1 4.725 0.000 . . . . . . A 2 ALA HA . 30406 1 8 . 1 . 1 2 2 ALA HB1 H 1 1.433 0.000 . . . . . . A 2 ALA HB1 . 30406 1 9 . 1 . 1 2 2 ALA HB2 H 1 1.433 0.000 . . . . . . A 2 ALA HB2 . 30406 1 10 . 1 . 1 2 2 ALA HB3 H 1 1.433 0.000 . . . . . . A 2 ALA HB3 . 30406 1 11 . 1 . 1 2 2 ALA CA C 13 51.250 0.000 . . . . . . A 2 ALA CA . 30406 1 12 . 1 . 1 2 2 ALA CB C 13 20.624 0.000 . . . . . . A 2 ALA CB . 30406 1 13 . 1 . 1 2 2 ALA N N 15 125.036 0.000 . . . . . . A 2 ALA N . 30406 1 14 . 1 . 1 3 3 VAL H H 1 8.133 0.000 . . . . . . A 3 VAL H . 30406 1 15 . 1 . 1 3 3 VAL HA H 1 4.328 0.001 . . . . . . A 3 VAL HA . 30406 1 16 . 1 . 1 3 3 VAL HB H 1 2.446 0.000 . . . . . . A 3 VAL HB . 30406 1 17 . 1 . 1 3 3 VAL HG21 H 1 0.913 0.002 . . . . . . A 3 VAL HG21 . 30406 1 18 . 1 . 1 3 3 VAL HG22 H 1 0.913 0.002 . . . . . . A 3 VAL HG22 . 30406 1 19 . 1 . 1 3 3 VAL HG23 H 1 0.913 0.002 . . . . . . A 3 VAL HG23 . 30406 1 20 . 1 . 1 3 3 VAL CA C 13 59.508 0.000 . . . . . . A 3 VAL CA . 30406 1 21 . 1 . 1 3 3 VAL CB C 13 32.808 0.000 . . . . . . A 3 VAL CB . 30406 1 22 . 1 . 1 3 3 VAL N N 15 114.568 0.000 . . . . . . A 3 VAL N . 30406 1 23 . 1 . 1 4 4 THR H H 1 7.487 0.000 . . . . . . A 4 THR H . 30406 1 24 . 1 . 1 4 4 THR HA H 1 3.452 0.000 . . . . . . A 4 THR HA . 30406 1 25 . 1 . 1 4 4 THR HB H 1 3.841 0.000 . . . . . . A 4 THR HB . 30406 1 26 . 1 . 1 4 4 THR HG21 H 1 0.955 0.000 . . . . . . A 4 THR HG21 . 30406 1 27 . 1 . 1 4 4 THR HG22 H 1 0.955 0.000 . . . . . . A 4 THR HG22 . 30406 1 28 . 1 . 1 4 4 THR HG23 H 1 0.955 0.000 . . . . . . A 4 THR HG23 . 30406 1 29 . 1 . 1 4 4 THR CA C 13 64.664 0.000 . . . . . . A 4 THR CA . 30406 1 30 . 1 . 1 4 4 THR CB C 13 68.575 0.000 . . . . . . A 4 THR CB . 30406 1 31 . 1 . 1 4 4 THR N N 15 111.980 0.000 . . . . . . A 4 THR N . 30406 1 32 . 1 . 1 5 5 HIS H H 1 9.092 0.000 . . . . . . A 5 HIS H . 30406 1 33 . 1 . 1 5 5 HIS HA H 1 3.986 0.000 . . . . . . A 5 HIS HA . 30406 1 34 . 1 . 1 5 5 HIS HB2 H 1 3.563 0.000 . . . . . . A 5 HIS HB2 . 30406 1 35 . 1 . 1 5 5 HIS HB3 H 1 3.663 0.000 . . . . . . A 5 HIS HB3 . 30406 1 36 . 1 . 1 5 5 HIS HD2 H 1 7.280 0.001 . . . . . . A 5 HIS HD2 . 30406 1 37 . 1 . 1 5 5 HIS HE1 H 1 8.543 0.000 . . . . . . A 5 HIS HE1 . 30406 1 38 . 1 . 1 5 5 HIS CA C 13 58.390 0.000 . . . . . . A 5 HIS CA . 30406 1 39 . 1 . 1 5 5 HIS CB C 13 27.879 0.000 . . . . . . A 5 HIS CB . 30406 1 40 . 1 . 1 5 5 HIS N N 15 116.423 0.000 . . . . . . A 5 HIS N . 30406 1 41 . 1 . 1 6 6 GLU H H 1 8.172 0.000 . . . . . . A 6 GLU H . 30406 1 42 . 1 . 1 6 6 GLU HA H 1 4.479 0.000 . . . . . . A 6 GLU HA . 30406 1 43 . 1 . 1 6 6 GLU HB2 H 1 2.281 0.010 . . . . . . A 6 GLU HB2 . 30406 1 44 . 1 . 1 6 6 GLU HB3 H 1 2.098 0.000 . . . . . . A 6 GLU HB3 . 30406 1 45 . 1 . 1 6 6 GLU HG2 H 1 2.301 0.000 . . . . . . A 6 GLU HG2 . 30406 1 46 . 1 . 1 6 6 GLU HG3 H 1 2.248 0.000 . . . . . . A 6 GLU HG3 . 30406 1 47 . 1 . 1 6 6 GLU CA C 13 56.037 0.000 . . . . . . A 6 GLU CA . 30406 1 48 . 1 . 1 6 6 GLU CB C 13 31.052 0.000 . . . . . . A 6 GLU CB . 30406 1 49 . 1 . 1 6 6 GLU CG C 13 37.797 0.000 . . . . . . A 6 GLU CG . 30406 1 50 . 1 . 1 6 6 GLU N N 15 119.870 0.000 . . . . . . A 6 GLU N . 30406 1 51 . 1 . 1 7 7 LYS H H 1 8.340 0.000 . . . . . . A 7 LYS H . 30406 1 52 . 1 . 1 7 7 LYS HA H 1 4.397 0.004 . . . . . . A 7 LYS HA . 30406 1 53 . 1 . 1 7 7 LYS HB2 H 1 1.805 0.000 . . . . . . A 7 LYS HB2 . 30406 1 54 . 1 . 1 7 7 LYS HB3 H 1 1.805 0.000 . . . . . . A 7 LYS HB3 . 30406 1 55 . 1 . 1 7 7 LYS HG2 H 1 1.556 0.000 . . . . . . A 7 LYS HG2 . 30406 1 56 . 1 . 1 7 7 LYS HG3 H 1 1.462 0.000 . . . . . . A 7 LYS HG3 . 30406 1 57 . 1 . 1 7 7 LYS CA C 13 57.637 0.000 . . . . . . A 7 LYS CA . 30406 1 58 . 1 . 1 7 7 LYS CB C 13 33.154 0.000 . . . . . . A 7 LYS CB . 30406 1 59 . 1 . 1 7 7 LYS CG C 13 24.899 0.000 . . . . . . A 7 LYS CG . 30406 1 60 . 1 . 1 7 7 LYS N N 15 120.702 0.000 . . . . . . A 7 LYS N . 30406 1 61 . 1 . 1 8 8 CYS H H 1 7.640 0.002 . . . . . . A 8 CYS H . 30406 1 62 . 1 . 1 8 8 CYS HA H 1 4.876 0.000 . . . . . . A 8 CYS HA . 30406 1 63 . 1 . 1 8 8 CYS HB2 H 1 3.231 0.000 . . . . . . A 8 CYS HB2 . 30406 1 64 . 1 . 1 8 8 CYS HB3 H 1 3.124 0.001 . . . . . . A 8 CYS HB3 . 30406 1 65 . 1 . 1 8 8 CYS CA C 13 53.245 0.000 . . . . . . A 8 CYS CA . 30406 1 66 . 1 . 1 8 8 CYS CB C 13 47.348 0.000 . . . . . . A 8 CYS CB . 30406 1 67 . 1 . 1 8 8 CYS N N 15 114.944 0.000 . . . . . . A 8 CYS N . 30406 1 68 . 1 . 1 9 9 SER H H 1 9.491 0.000 . . . . . . A 9 SER H . 30406 1 69 . 1 . 1 9 9 SER HA H 1 4.628 0.000 . . . . . . A 9 SER HA . 30406 1 70 . 1 . 1 9 9 SER HB2 H 1 3.897 0.000 . . . . . . A 9 SER HB2 . 30406 1 71 . 1 . 1 9 9 SER HB3 H 1 3.860 0.000 . . . . . . A 9 SER HB3 . 30406 1 72 . 1 . 1 9 9 SER CA C 13 59.109 0.000 . . . . . . A 9 SER CA . 30406 1 73 . 1 . 1 9 9 SER CB C 13 64.475 0.000 . . . . . . A 9 SER CB . 30406 1 74 . 1 . 1 9 9 SER N N 15 115.704 0.000 . . . . . . A 9 SER N . 30406 1 75 . 1 . 1 10 10 ASP H H 1 8.049 0.000 . . . . . . A 10 ASP H . 30406 1 76 . 1 . 1 10 10 ASP HA H 1 4.765 0.000 . . . . . . A 10 ASP HA . 30406 1 77 . 1 . 1 10 10 ASP HB2 H 1 2.925 0.000 . . . . . . A 10 ASP HB2 . 30406 1 78 . 1 . 1 10 10 ASP HB3 H 1 2.703 0.004 . . . . . . A 10 ASP HB3 . 30406 1 79 . 1 . 1 10 10 ASP CB C 13 44.264 0.000 . . . . . . A 10 ASP CB . 30406 1 80 . 1 . 1 10 10 ASP N N 15 119.917 0.000 . . . . . . A 10 ASP N . 30406 1 81 . 1 . 1 11 11 ASP H H 1 8.826 0.000 . . . . . . A 11 ASP H . 30406 1 82 . 1 . 1 11 11 ASP HA H 1 4.180 0.000 . . . . . . A 11 ASP HA . 30406 1 83 . 1 . 1 11 11 ASP HB2 H 1 2.293 0.000 . . . . . . A 11 ASP HB2 . 30406 1 84 . 1 . 1 11 11 ASP HB3 H 1 2.566 0.009 . . . . . . A 11 ASP HB3 . 30406 1 85 . 1 . 1 11 11 ASP CA C 13 58.896 0.000 . . . . . . A 11 ASP CA . 30406 1 86 . 1 . 1 11 11 ASP CB C 13 42.007 0.000 . . . . . . A 11 ASP CB . 30406 1 87 . 1 . 1 11 11 ASP N N 15 120.711 0.000 . . . . . . A 11 ASP N . 30406 1 88 . 1 . 1 12 12 TYR H H 1 8.419 0.000 . . . . . . A 12 TYR H . 30406 1 89 . 1 . 1 12 12 TYR HA H 1 4.175 0.002 . . . . . . A 12 TYR HA . 30406 1 90 . 1 . 1 12 12 TYR HB2 H 1 3.220 0.000 . . . . . . A 12 TYR HB2 . 30406 1 91 . 1 . 1 12 12 TYR HB3 H 1 3.020 0.000 . . . . . . A 12 TYR HB3 . 30406 1 92 . 1 . 1 12 12 TYR HD1 H 1 7.262 0.002 . . . . . . A 12 TYR HD1 . 30406 1 93 . 1 . 1 12 12 TYR HD2 H 1 7.262 0.002 . . . . . . A 12 TYR HD2 . 30406 1 94 . 1 . 1 12 12 TYR HE1 H 1 6.917 0.000 . . . . . . A 12 TYR HE1 . 30406 1 95 . 1 . 1 12 12 TYR HE2 H 1 6.917 0.000 . . . . . . A 12 TYR HE2 . 30406 1 96 . 1 . 1 12 12 TYR CA C 13 60.600 0.000 . . . . . . A 12 TYR CA . 30406 1 97 . 1 . 1 12 12 TYR CB C 13 36.595 0.000 . . . . . . A 12 TYR CB . 30406 1 98 . 1 . 1 12 12 TYR N N 15 117.359 0.000 . . . . . . A 12 TYR N . 30406 1 99 . 1 . 1 13 13 ASP H H 1 7.829 0.000 . . . . . . A 13 ASP H . 30406 1 100 . 1 . 1 13 13 ASP HA H 1 4.545 0.000 . . . . . . A 13 ASP HA . 30406 1 101 . 1 . 1 13 13 ASP HB2 H 1 3.053 0.004 . . . . . . A 13 ASP HB2 . 30406 1 102 . 1 . 1 13 13 ASP HB3 H 1 2.958 0.000 . . . . . . A 13 ASP HB3 . 30406 1 103 . 1 . 1 13 13 ASP CA C 13 56.170 0.000 . . . . . . A 13 ASP CA . 30406 1 104 . 1 . 1 13 13 ASP CB C 13 42.326 0.000 . . . . . . A 13 ASP CB . 30406 1 105 . 1 . 1 13 13 ASP N N 15 118.572 0.000 . . . . . . A 13 ASP N . 30406 1 106 . 1 . 1 14 14 CYS H H 1 7.363 0.000 . . . . . . A 14 CYS H . 30406 1 107 . 1 . 1 14 14 CYS HA H 1 5.125 0.000 . . . . . . A 14 CYS HA . 30406 1 108 . 1 . 1 14 14 CYS HB2 H 1 2.665 0.000 . . . . . . A 14 CYS HB2 . 30406 1 109 . 1 . 1 14 14 CYS HB3 H 1 2.849 0.000 . . . . . . A 14 CYS HB3 . 30406 1 110 . 1 . 1 14 14 CYS CA C 13 53.865 0.000 . . . . . . A 14 CYS CA . 30406 1 111 . 1 . 1 14 14 CYS CB C 13 40.637 0.010 . . . . . . A 14 CYS CB . 30406 1 112 . 1 . 1 14 14 CYS N N 15 116.508 0.000 . . . . . . A 14 CYS N . 30406 1 113 . 1 . 1 15 15 CYS H H 1 9.838 0.000 . . . . . . A 15 CYS H . 30406 1 114 . 1 . 1 15 15 CYS HA H 1 4.531 0.000 . . . . . . A 15 CYS HA . 30406 1 115 . 1 . 1 15 15 CYS HB2 H 1 2.547 0.008 . . . . . . A 15 CYS HB2 . 30406 1 116 . 1 . 1 15 15 CYS HB3 H 1 3.246 0.000 . . . . . . A 15 CYS HB3 . 30406 1 117 . 1 . 1 15 15 CYS CA C 13 53.956 0.000 . . . . . . A 15 CYS CA . 30406 1 118 . 1 . 1 15 15 CYS CB C 13 40.185 0.010 . . . . . . A 15 CYS CB . 30406 1 119 . 1 . 1 15 15 CYS N N 15 122.152 0.000 . . . . . . A 15 CYS N . 30406 1 120 . 1 . 1 16 16 GLY H H 1 8.832 0.000 . . . . . . A 16 GLY H . 30406 1 121 . 1 . 1 16 16 GLY HA2 H 1 3.790 0.007 . . . . . . A 16 GLY HA2 . 30406 1 122 . 1 . 1 16 16 GLY HA3 H 1 3.848 0.002 . . . . . . A 16 GLY HA3 . 30406 1 123 . 1 . 1 16 16 GLY CA C 13 46.805 0.000 . . . . . . A 16 GLY CA . 30406 1 124 . 1 . 1 16 16 GLY N N 15 108.567 0.000 . . . . . . A 16 GLY N . 30406 1 125 . 1 . 1 17 17 SER H H 1 8.860 0.000 . . . . . . A 17 SER H . 30406 1 126 . 1 . 1 17 17 SER HA H 1 4.390 0.001 . . . . . . A 17 SER HA . 30406 1 127 . 1 . 1 17 17 SER HB2 H 1 4.095 0.000 . . . . . . A 17 SER HB2 . 30406 1 128 . 1 . 1 17 17 SER HB3 H 1 3.849 0.000 . . . . . . A 17 SER HB3 . 30406 1 129 . 1 . 1 17 17 SER CA C 13 57.968 0.000 . . . . . . A 17 SER CA . 30406 1 130 . 1 . 1 17 17 SER CB C 13 63.478 0.000 . . . . . . A 17 SER CB . 30406 1 131 . 1 . 1 17 17 SER N N 15 120.356 0.000 . . . . . . A 17 SER N . 30406 1 132 . 1 . 1 18 18 LEU H H 1 7.555 0.001 . . . . . . A 18 LEU H . 30406 1 133 . 1 . 1 18 18 LEU HA H 1 4.115 0.000 . . . . . . A 18 LEU HA . 30406 1 134 . 1 . 1 18 18 LEU HB2 H 1 2.010 0.000 . . . . . . A 18 LEU HB2 . 30406 1 135 . 1 . 1 18 18 LEU HB3 H 1 1.165 0.000 . . . . . . A 18 LEU HB3 . 30406 1 136 . 1 . 1 18 18 LEU HG H 1 1.728 0.000 . . . . . . A 18 LEU HG . 30406 1 137 . 1 . 1 18 18 LEU HD11 H 1 0.854 0.002 . . . . . . A 18 LEU HD11 . 30406 1 138 . 1 . 1 18 18 LEU HD12 H 1 0.854 0.002 . . . . . . A 18 LEU HD12 . 30406 1 139 . 1 . 1 18 18 LEU HD13 H 1 0.854 0.002 . . . . . . A 18 LEU HD13 . 30406 1 140 . 1 . 1 18 18 LEU HD21 H 1 0.677 0.000 . . . . . . A 18 LEU HD21 . 30406 1 141 . 1 . 1 18 18 LEU HD22 H 1 0.677 0.000 . . . . . . A 18 LEU HD22 . 30406 1 142 . 1 . 1 18 18 LEU HD23 H 1 0.677 0.000 . . . . . . A 18 LEU HD23 . 30406 1 143 . 1 . 1 18 18 LEU CA C 13 55.833 0.000 . . . . . . A 18 LEU CA . 30406 1 144 . 1 . 1 18 18 LEU CG C 13 27.598 0.000 . . . . . . A 18 LEU CG . 30406 1 145 . 1 . 1 18 18 LEU N N 15 120.917 0.000 . . . . . . A 18 LEU N . 30406 1 146 . 1 . 1 19 19 CYS H H 1 8.648 0.000 . . . . . . A 19 CYS H . 30406 1 147 . 1 . 1 19 19 CYS HA H 1 4.838 0.000 . . . . . . A 19 CYS HA . 30406 1 148 . 1 . 1 19 19 CYS HB2 H 1 2.664 0.000 . . . . . . A 19 CYS HB2 . 30406 1 149 . 1 . 1 19 19 CYS HB3 H 1 3.246 0.000 . . . . . . A 19 CYS HB3 . 30406 1 150 . 1 . 1 19 19 CYS CA C 13 52.746 0.000 . . . . . . A 19 CYS CA . 30406 1 151 . 1 . 1 19 19 CYS CB C 13 43.897 0.024 . . . . . . A 19 CYS CB . 30406 1 152 . 1 . 1 19 19 CYS N N 15 116.386 0.000 . . . . . . A 19 CYS N . 30406 1 153 . 1 . 1 20 20 CYS H H 1 10.124 0.000 . . . . . . A 20 CYS H . 30406 1 154 . 1 . 1 20 20 CYS HA H 1 4.853 0.001 . . . . . . A 20 CYS HA . 30406 1 155 . 1 . 1 20 20 CYS HB2 H 1 2.796 0.004 . . . . . . A 20 CYS HB2 . 30406 1 156 . 1 . 1 20 20 CYS HB3 H 1 2.882 0.000 . . . . . . A 20 CYS HB3 . 30406 1 157 . 1 . 1 20 20 CYS CA C 13 55.625 0.000 . . . . . . A 20 CYS CA . 30406 1 158 . 1 . 1 20 20 CYS CB C 13 41.118 0.000 . . . . . . A 20 CYS CB . 30406 1 159 . 1 . 1 20 20 CYS N N 15 120.720 0.000 . . . . . . A 20 CYS N . 30406 1 160 . 1 . 1 21 21 VAL H H 1 8.422 0.001 . . . . . . A 21 VAL H . 30406 1 161 . 1 . 1 21 21 VAL HA H 1 4.720 0.000 . . . . . . A 21 VAL HA . 30406 1 162 . 1 . 1 21 21 VAL HB H 1 2.375 0.000 . . . . . . A 21 VAL HB . 30406 1 163 . 1 . 1 21 21 VAL HG21 H 1 0.844 0.000 . . . . . . A 21 VAL HG21 . 30406 1 164 . 1 . 1 21 21 VAL HG22 H 1 0.844 0.000 . . . . . . A 21 VAL HG22 . 30406 1 165 . 1 . 1 21 21 VAL HG23 H 1 0.844 0.000 . . . . . . A 21 VAL HG23 . 30406 1 166 . 1 . 1 21 21 VAL CA C 13 59.543 0.000 . . . . . . A 21 VAL CA . 30406 1 167 . 1 . 1 21 21 VAL CB C 13 30.703 0.000 . . . . . . A 21 VAL CB . 30406 1 168 . 1 . 1 21 21 VAL N N 15 128.909 0.000 . . . . . . A 21 VAL N . 30406 1 169 . 1 . 1 22 22 GLY H H 1 7.497 0.000 . . . . . . A 22 GLY H . 30406 1 170 . 1 . 1 22 22 GLY HA2 H 1 3.571 0.000 . . . . . . A 22 GLY HA2 . 30406 1 171 . 1 . 1 22 22 GLY HA3 H 1 4.622 0.000 . . . . . . A 22 GLY HA3 . 30406 1 172 . 1 . 1 22 22 GLY CA C 13 46.124 0.000 . . . . . . A 22 GLY CA . 30406 1 173 . 1 . 1 22 22 GLY N N 15 117.780 0.000 . . . . . . A 22 GLY N . 30406 1 174 . 1 . 1 23 23 ILE H H 1 6.954 0.001 . . . . . . A 23 ILE H . 30406 1 175 . 1 . 1 23 23 ILE HA H 1 4.866 0.000 . . . . . . A 23 ILE HA . 30406 1 176 . 1 . 1 23 23 ILE HB H 1 1.333 0.000 . . . . . . A 23 ILE HB . 30406 1 177 . 1 . 1 23 23 ILE HG12 H 1 0.927 0.000 . . . . . . A 23 ILE HG12 . 30406 1 178 . 1 . 1 23 23 ILE HG13 H 1 1.069 0.000 . . . . . . A 23 ILE HG13 . 30406 1 179 . 1 . 1 23 23 ILE HG21 H 1 0.727 0.000 . . . . . . A 23 ILE HG21 . 30406 1 180 . 1 . 1 23 23 ILE HG22 H 1 0.727 0.000 . . . . . . A 23 ILE HG22 . 30406 1 181 . 1 . 1 23 23 ILE HG23 H 1 0.727 0.000 . . . . . . A 23 ILE HG23 . 30406 1 182 . 1 . 1 23 23 ILE HD11 H 1 0.648 0.000 . . . . . . A 23 ILE HD11 . 30406 1 183 . 1 . 1 23 23 ILE HD12 H 1 0.648 0.000 . . . . . . A 23 ILE HD12 . 30406 1 184 . 1 . 1 23 23 ILE HD13 H 1 0.648 0.000 . . . . . . A 23 ILE HD13 . 30406 1 185 . 1 . 1 23 23 ILE CA C 13 58.980 0.000 . . . . . . A 23 ILE CA . 30406 1 186 . 1 . 1 23 23 ILE CB C 13 42.013 0.000 . . . . . . A 23 ILE CB . 30406 1 187 . 1 . 1 23 23 ILE N N 15 111.596 0.000 . . . . . . A 23 ILE N . 30406 1 188 . 1 . 1 24 24 CYS H H 1 8.672 0.000 . . . . . . A 24 CYS H . 30406 1 189 . 1 . 1 24 24 CYS HA H 1 5.057 0.000 . . . . . . A 24 CYS HA . 30406 1 190 . 1 . 1 24 24 CYS HB2 H 1 3.087 0.003 . . . . . . A 24 CYS HB2 . 30406 1 191 . 1 . 1 24 24 CYS HB3 H 1 2.526 0.001 . . . . . . A 24 CYS HB3 . 30406 1 192 . 1 . 1 24 24 CYS CA C 13 55.897 0.000 . . . . . . A 24 CYS CA . 30406 1 193 . 1 . 1 24 24 CYS CB C 13 39.449 0.000 . . . . . . A 24 CYS CB . 30406 1 194 . 1 . 1 24 24 CYS N N 15 120.891 0.000 . . . . . . A 24 CYS N . 30406 1 195 . 1 . 1 25 25 ALA H H 1 9.895 0.000 . . . . . . A 25 ALA H . 30406 1 196 . 1 . 1 25 25 ALA HA H 1 4.648 0.000 . . . . . . A 25 ALA HA . 30406 1 197 . 1 . 1 25 25 ALA HB1 H 1 1.229 0.000 . . . . . . A 25 ALA HB1 . 30406 1 198 . 1 . 1 25 25 ALA HB2 H 1 1.229 0.000 . . . . . . A 25 ALA HB2 . 30406 1 199 . 1 . 1 25 25 ALA HB3 H 1 1.229 0.000 . . . . . . A 25 ALA HB3 . 30406 1 200 . 1 . 1 25 25 ALA CA C 13 51.582 0.000 . . . . . . A 25 ALA CA . 30406 1 201 . 1 . 1 25 25 ALA CB C 13 23.185 0.000 . . . . . . A 25 ALA CB . 30406 1 202 . 1 . 1 25 25 ALA N N 15 127.734 0.000 . . . . . . A 25 ALA N . 30406 1 203 . 1 . 1 26 26 LYS H H 1 8.523 0.000 . . . . . . A 26 LYS H . 30406 1 204 . 1 . 1 26 26 LYS HA H 1 4.597 0.000 . . . . . . A 26 LYS HA . 30406 1 205 . 1 . 1 26 26 LYS HB2 H 1 1.810 0.000 . . . . . . A 26 LYS HB2 . 30406 1 206 . 1 . 1 26 26 LYS HB3 H 1 1.555 0.000 . . . . . . A 26 LYS HB3 . 30406 1 207 . 1 . 1 26 26 LYS HG2 H 1 1.365 0.000 . . . . . . A 26 LYS HG2 . 30406 1 208 . 1 . 1 26 26 LYS HG3 H 1 1.285 0.000 . . . . . . A 26 LYS HG3 . 30406 1 209 . 1 . 1 26 26 LYS CA C 13 55.456 0.000 . . . . . . A 26 LYS CA . 30406 1 210 . 1 . 1 26 26 LYS CB C 13 31.661 0.000 . . . . . . A 26 LYS CB . 30406 1 211 . 1 . 1 26 26 LYS CG C 13 24.899 0.000 . . . . . . A 26 LYS CG . 30406 1 212 . 1 . 1 26 26 LYS N N 15 122.607 0.000 . . . . . . A 26 LYS N . 30406 1 213 . 1 . 1 27 27 THR H H 1 7.972 0.000 . . . . . . A 27 THR H . 30406 1 214 . 1 . 1 27 27 THR HA H 1 4.535 0.000 . . . . . . A 27 THR HA . 30406 1 215 . 1 . 1 27 27 THR HB H 1 4.465 0.000 . . . . . . A 27 THR HB . 30406 1 216 . 1 . 1 27 27 THR HG21 H 1 1.055 0.002 . . . . . . A 27 THR HG21 . 30406 1 217 . 1 . 1 27 27 THR HG22 H 1 1.055 0.002 . . . . . . A 27 THR HG22 . 30406 1 218 . 1 . 1 27 27 THR HG23 H 1 1.055 0.002 . . . . . . A 27 THR HG23 . 30406 1 219 . 1 . 1 27 27 THR CA C 13 60.035 0.000 . . . . . . A 27 THR CA . 30406 1 220 . 1 . 1 27 27 THR CB C 13 70.361 0.000 . . . . . . A 27 THR CB . 30406 1 221 . 1 . 1 27 27 THR N N 15 118.021 0.000 . . . . . . A 27 THR N . 30406 1 222 . 1 . 1 28 28 ILE H H 1 8.332 0.000 . . . . . . A 28 ILE H . 30406 1 223 . 1 . 1 28 28 ILE HA H 1 3.862 0.000 . . . . . . A 28 ILE HA . 30406 1 224 . 1 . 1 28 28 ILE HB H 1 1.825 0.000 . . . . . . A 28 ILE HB . 30406 1 225 . 1 . 1 28 28 ILE HG12 H 1 1.552 0.000 . . . . . . A 28 ILE HG12 . 30406 1 226 . 1 . 1 28 28 ILE HG13 H 1 1.257 0.000 . . . . . . A 28 ILE HG13 . 30406 1 227 . 1 . 1 28 28 ILE HG21 H 1 0.930 0.000 . . . . . . A 28 ILE HG21 . 30406 1 228 . 1 . 1 28 28 ILE HG22 H 1 0.930 0.000 . . . . . . A 28 ILE HG22 . 30406 1 229 . 1 . 1 28 28 ILE HG23 H 1 0.930 0.000 . . . . . . A 28 ILE HG23 . 30406 1 230 . 1 . 1 28 28 ILE HD11 H 1 0.882 0.000 . . . . . . A 28 ILE HD11 . 30406 1 231 . 1 . 1 28 28 ILE HD12 H 1 0.882 0.000 . . . . . . A 28 ILE HD12 . 30406 1 232 . 1 . 1 28 28 ILE HD13 H 1 0.882 0.000 . . . . . . A 28 ILE HD13 . 30406 1 233 . 1 . 1 28 28 ILE CA C 13 63.254 0.000 . . . . . . A 28 ILE CA . 30406 1 234 . 1 . 1 28 28 ILE CB C 13 37.901 0.000 . . . . . . A 28 ILE CB . 30406 1 235 . 1 . 1 28 28 ILE N N 15 120.935 0.000 . . . . . . A 28 ILE N . 30406 1 236 . 1 . 1 29 29 ALA H H 1 7.986 0.000 . . . . . . A 29 ALA H . 30406 1 237 . 1 . 1 29 29 ALA HA H 1 4.819 0.000 . . . . . . A 29 ALA HA . 30406 1 238 . 1 . 1 29 29 ALA HB1 H 1 1.353 0.000 . . . . . . A 29 ALA HB1 . 30406 1 239 . 1 . 1 29 29 ALA HB2 H 1 1.353 0.000 . . . . . . A 29 ALA HB2 . 30406 1 240 . 1 . 1 29 29 ALA HB3 H 1 1.353 0.000 . . . . . . A 29 ALA HB3 . 30406 1 241 . 1 . 1 29 29 ALA CA C 13 48.828 0.000 . . . . . . A 29 ALA CA . 30406 1 242 . 1 . 1 29 29 ALA CB C 13 18.609 0.000 . . . . . . A 29 ALA CB . 30406 1 243 . 1 . 1 29 29 ALA N N 15 123.523 0.000 . . . . . . A 29 ALA N . 30406 1 244 . 1 . 1 30 30 PRO HA H 1 4.638 0.001 . . . . . . A 30 PRO HA . 30406 1 245 . 1 . 1 30 30 PRO HB2 H 1 2.338 0.008 . . . . . . A 30 PRO HB2 . 30406 1 246 . 1 . 1 30 30 PRO HB3 H 1 2.055 0.001 . . . . . . A 30 PRO HB3 . 30406 1 247 . 1 . 1 30 30 PRO CA C 13 62.774 0.000 . . . . . . A 30 PRO CA . 30406 1 248 . 1 . 1 30 30 PRO CB C 13 32.802 0.000 . . . . . . A 30 PRO CB . 30406 1 249 . 1 . 1 30 30 PRO CG C 13 27.068 0.000 . . . . . . A 30 PRO CG . 30406 1 250 . 1 . 1 31 31 CYS H H 1 8.621 0.000 . . . . . . A 31 CYS H . 30406 1 251 . 1 . 1 31 31 CYS HA H 1 4.961 0.000 . . . . . . A 31 CYS HA . 30406 1 252 . 1 . 1 31 31 CYS HB2 H 1 3.706 0.001 . . . . . . A 31 CYS HB2 . 30406 1 253 . 1 . 1 31 31 CYS HB3 H 1 2.896 0.000 . . . . . . A 31 CYS HB3 . 30406 1 254 . 1 . 1 31 31 CYS CA C 13 55.629 0.000 . . . . . . A 31 CYS CA . 30406 1 255 . 1 . 1 31 31 CYS CB C 13 49.049 0.012 . . . . . . A 31 CYS CB . 30406 1 256 . 1 . 1 31 31 CYS N N 15 114.540 0.000 . . . . . . A 31 CYS N . 30406 1 257 . 1 . 1 32 32 LYS H H 1 7.588 0.001 . . . . . . A 32 LYS H . 30406 1 258 . 1 . 1 32 32 LYS HA H 1 4.130 0.000 . . . . . . A 32 LYS HA . 30406 1 259 . 1 . 1 32 32 LYS HB2 H 1 1.933 0.000 . . . . . . A 32 LYS HB2 . 30406 1 260 . 1 . 1 32 32 LYS HB3 H 1 1.453 0.000 . . . . . . A 32 LYS HB3 . 30406 1 261 . 1 . 1 32 32 LYS HG2 H 1 1.169 0.003 . . . . . . A 32 LYS HG2 . 30406 1 262 . 1 . 1 32 32 LYS HG3 H 1 0.998 0.000 . . . . . . A 32 LYS HG3 . 30406 1 263 . 1 . 1 32 32 LYS CA C 13 57.772 0.000 . . . . . . A 32 LYS CA . 30406 1 264 . 1 . 1 32 32 LYS CB C 13 35.576 0.000 . . . . . . A 32 LYS CB . 30406 1 265 . 1 . 1 32 32 LYS CG C 13 25.902 0.000 . . . . . . A 32 LYS CG . 30406 1 stop_ save_