################################### # 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 31079 _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 . _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-1H NOESY' . . . 31079 1 2 '3D 1H-15N NOESY' . . . 31079 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 GLY HA2 H 1 3.889 0000 . . . . . . A 1 GLY HA2 . 31079 1 2 . 1 . 1 1 1 GLY C C 13 166.969 0000 . . . . . . A 1 GLY C . 31079 1 3 . 1 . 1 1 1 GLY CA C 13 43.231 0012 . . . . . . A 1 GLY CA . 31079 1 4 . 1 . 1 2 2 CYS H H 1 8.601 0010 . . . . . . A 2 CYS H . 31079 1 5 . 1 . 1 2 2 CYS HA H 1 4.801 0000 . . . . . . A 2 CYS HA . 31079 1 6 . 1 . 1 2 2 CYS HB2 H 1 3.168 0011 . . . . . . A 2 CYS HB2 . 31079 1 7 . 1 . 1 2 2 CYS HB3 H 1 3.017 0009 . . . . . . A 2 CYS HB3 . 31079 1 8 . 1 . 1 2 2 CYS C C 13 170.966 0000 . . . . . . A 2 CYS C . 31079 1 9 . 1 . 1 2 2 CYS CA C 13 54.728 0103 . . . . . . A 2 CYS CA . 31079 1 10 . 1 . 1 2 2 CYS CB C 13 42.421 0025 . . . . . . A 2 CYS CB . 31079 1 11 . 1 . 1 2 2 CYS N N 15 117.217 0008 . . . . . . A 2 CYS N . 31079 1 12 . 1 . 1 3 3 LYS H H 1 9.044 0010 . . . . . . A 3 LYS H . 31079 1 13 . 1 . 1 3 3 LYS HA H 1 4.481 0000 . . . . . . A 3 LYS HA . 31079 1 14 . 1 . 1 3 3 LYS HB2 H 1 1.932 0002 . . . . . . A 3 LYS HB2 . 31079 1 15 . 1 . 1 3 3 LYS HB3 H 1 1.827 0000 . . . . . . A 3 LYS HB3 . 31079 1 16 . 1 . 1 3 3 LYS HG2 H 1 1.503 0002 . . . . . . A 3 LYS HG2 . 31079 1 17 . 1 . 1 3 3 LYS HG3 H 1 1.398 0002 . . . . . . A 3 LYS HG3 . 31079 1 18 . 1 . 1 3 3 LYS HD2 H 1 1.609 0003 . . . . . . A 3 LYS HD2 . 31079 1 19 . 1 . 1 3 3 LYS HE2 H 1 2.895 0140 . . . . . . A 3 LYS HE2 . 31079 1 20 . 1 . 1 3 3 LYS C C 13 172.505 0000 . . . . . . A 3 LYS C . 31079 1 21 . 1 . 1 3 3 LYS CA C 13 55.038 0106 . . . . . . A 3 LYS CA . 31079 1 22 . 1 . 1 3 3 LYS CB C 13 34.254 0057 . . . . . . A 3 LYS CB . 31079 1 23 . 1 . 1 3 3 LYS N N 15 121.457 0059 . . . . . . A 3 LYS N . 31079 1 24 . 1 . 1 4 4 GLY H H 1 8.373 0007 . . . . . . A 4 GLY H . 31079 1 25 . 1 . 1 4 4 GLY HA2 H 1 4.170 0002 . . . . . . A 4 GLY HA2 . 31079 1 26 . 1 . 1 4 4 GLY HA3 H 1 3.657 0001 . . . . . . A 4 GLY HA3 . 31079 1 27 . 1 . 1 4 4 GLY C C 13 169.343 0000 . . . . . . A 4 GLY C . 31079 1 28 . 1 . 1 4 4 GLY CA C 13 43.277 0035 . . . . . . A 4 GLY CA . 31079 1 29 . 1 . 1 4 4 GLY N N 15 108.702 0141 . . . . . . A 4 GLY N . 31079 1 30 . 1 . 1 5 5 GLN H H 1 8.162 0009 . . . . . . A 5 GLN H . 31079 1 31 . 1 . 1 5 5 GLN HA H 1 3.680 0012 . . . . . . A 5 GLN HA . 31079 1 32 . 1 . 1 5 5 GLN HB2 H 1 2.078 0019 . . . . . . A 5 GLN HB2 . 31079 1 33 . 1 . 1 5 5 GLN HB3 H 1 1.811 0003 . . . . . . A 5 GLN HB3 . 31079 1 34 . 1 . 1 5 5 GLN HG2 H 1 2.442 0011 . . . . . . A 5 GLN HG2 . 31079 1 35 . 1 . 1 5 5 GLN HG3 H 1 2.260 0011 . . . . . . A 5 GLN HG3 . 31079 1 36 . 1 . 1 5 5 GLN HE21 H 1 7.741 0022 . . . . . . A 5 GLN HE21 . 31079 1 37 . 1 . 1 5 5 GLN HE22 H 1 6.960 0012 . . . . . . A 5 GLN HE22 . 31079 1 38 . 1 . 1 5 5 GLN C C 13 174.636 0000 . . . . . . A 5 GLN C . 31079 1 39 . 1 . 1 5 5 GLN CA C 13 57.197 0038 . . . . . . A 5 GLN CA . 31079 1 40 . 1 . 1 5 5 GLN CB C 13 28.241 0020 . . . . . . A 5 GLN CB . 31079 1 41 . 1 . 1 5 5 GLN N N 15 117.832 0052 . . . . . . A 5 GLN N . 31079 1 42 . 1 . 1 5 5 GLN NE2 N 15 115.444 0001 . . . . . . A 5 GLN NE2 . 31079 1 43 . 1 . 1 6 6 ASP H H 1 9.277 0007 . . . . . . A 6 ASP H . 31079 1 44 . 1 . 1 6 6 ASP HA H 1 4.216 0016 . . . . . . A 6 ASP HA . 31079 1 45 . 1 . 1 6 6 ASP HB2 H 1 3.254 0022 . . . . . . A 6 ASP HB2 . 31079 1 46 . 1 . 1 6 6 ASP HB3 H 1 3.030 0001 . . . . . . A 6 ASP HB3 . 31079 1 47 . 1 . 1 6 6 ASP C C 13 170.949 0000 . . . . . . A 6 ASP C . 31079 1 48 . 1 . 1 6 6 ASP CA C 13 57.337 0052 . . . . . . A 6 ASP CA . 31079 1 49 . 1 . 1 6 6 ASP CB C 13 39.317 0037 . . . . . . A 6 ASP CB . 31079 1 50 . 1 . 1 6 6 ASP N N 15 119.842 0061 . . . . . . A 6 ASP N . 31079 1 51 . 1 . 1 7 7 ALA H H 1 8.012 0014 . . . . . . A 7 ALA H . 31079 1 52 . 1 . 1 7 7 ALA HA H 1 4.623 0001 . . . . . . A 7 ALA HA . 31079 1 53 . 1 . 1 7 7 ALA HB1 H 1 1.400 0002 . . . . . . A 7 ALA HB1 . 31079 1 54 . 1 . 1 7 7 ALA HB2 H 1 1.400 0002 . . . . . . A 7 ALA HB2 . 31079 1 55 . 1 . 1 7 7 ALA HB3 H 1 1.400 0002 . . . . . . A 7 ALA HB3 . 31079 1 56 . 1 . 1 7 7 ALA CA C 13 50.679 0000 . . . . . . A 7 ALA CA . 31079 1 57 . 1 . 1 7 7 ALA CB C 13 19.597 0000 . . . . . . A 7 ALA CB . 31079 1 58 . 1 . 1 7 7 ALA N N 15 123.980 0028 . . . . . . A 7 ALA N . 31079 1 59 . 1 . 1 8 8 PRO HA H 1 4.820 0016 . . . . . . A 8 PRO HA . 31079 1 60 . 1 . 1 8 8 PRO HB2 H 1 2.403 0008 . . . . . . A 8 PRO HB2 . 31079 1 61 . 1 . 1 8 8 PRO HB3 H 1 2.087 0008 . . . . . . A 8 PRO HB3 . 31079 1 62 . 1 . 1 8 8 PRO HG2 H 1 1.979 0013 . . . . . . A 8 PRO HG2 . 31079 1 63 . 1 . 1 8 8 PRO HG3 H 1 1.824 0008 . . . . . . A 8 PRO HG3 . 31079 1 64 . 1 . 1 8 8 PRO HD2 H 1 3.919 0007 . . . . . . A 8 PRO HD2 . 31079 1 65 . 1 . 1 8 8 PRO HD3 H 1 3.599 0008 . . . . . . A 8 PRO HD3 . 31079 1 66 . 1 . 1 8 8 PRO C C 13 172.817 0001 . . . . . . A 8 PRO C . 31079 1 67 . 1 . 1 8 8 PRO CA C 13 62.906 0022 . . . . . . A 8 PRO CA . 31079 1 68 . 1 . 1 8 8 PRO CB C 13 32.471 0002 . . . . . . A 8 PRO CB . 31079 1 69 . 1 . 1 8 8 PRO CD C 13 50.427 0008 . . . . . . A 8 PRO CD . 31079 1 70 . 1 . 1 9 9 CYS H H 1 7.695 0014 . . . . . . A 9 CYS H . 31079 1 71 . 1 . 1 9 9 CYS HA H 1 4.861 0032 . . . . . . A 9 CYS HA . 31079 1 72 . 1 . 1 9 9 CYS HB2 H 1 3.261 0003 . . . . . . A 9 CYS HB2 . 31079 1 73 . 1 . 1 9 9 CYS HB3 H 1 3.161 0006 . . . . . . A 9 CYS HB3 . 31079 1 74 . 1 . 1 9 9 CYS C C 13 169.620 0000 . . . . . . A 9 CYS C . 31079 1 75 . 1 . 1 9 9 CYS CA C 13 53.465 0047 . . . . . . A 9 CYS CA . 31079 1 76 . 1 . 1 9 9 CYS CB C 13 47.024 0049 . . . . . . A 9 CYS CB . 31079 1 77 . 1 . 1 9 9 CYS N N 15 114.896 0113 . . . . . . A 9 CYS N . 31079 1 78 . 1 . 1 10 10 SER H H 1 9.153 0015 . . . . . . A 10 SER H . 31079 1 79 . 1 . 1 10 10 SER HA H 1 4.578 0003 . . . . . . A 10 SER HA . 31079 1 80 . 1 . 1 10 10 SER HB2 H 1 3.864 0001 . . . . . . A 10 SER HB2 . 31079 1 81 . 1 . 1 10 10 SER C C 13 170.715 0000 . . . . . . A 10 SER C . 31079 1 82 . 1 . 1 10 10 SER CA C 13 59.125 0055 . . . . . . A 10 SER CA . 31079 1 83 . 1 . 1 10 10 SER CB C 13 65.087 0012 . . . . . . A 10 SER CB . 31079 1 84 . 1 . 1 10 10 SER N N 15 113.461 0176 . . . . . . A 10 SER N . 31079 1 85 . 1 . 1 11 11 LYS H H 1 8.025 0012 . . . . . . A 11 LYS H . 31079 1 86 . 1 . 1 11 11 LYS HA H 1 4.877 0000 . . . . . . A 11 LYS HA . 31079 1 87 . 1 . 1 11 11 LYS HB2 H 1 1.980 0000 . . . . . . A 11 LYS HB2 . 31079 1 88 . 1 . 1 11 11 LYS HB3 H 1 1.840 0001 . . . . . . A 11 LYS HB3 . 31079 1 89 . 1 . 1 11 11 LYS HG2 H 1 1.443 0008 . . . . . . A 11 LYS HG2 . 31079 1 90 . 1 . 1 11 11 LYS HG3 H 1 1.166 0026 . . . . . . A 11 LYS HG3 . 31079 1 91 . 1 . 1 11 11 LYS HD2 H 1 1.651 0000 . . . . . . A 11 LYS HD2 . 31079 1 92 . 1 . 1 11 11 LYS HE2 H 1 2.880 0000 . . . . . . A 11 LYS HE2 . 31079 1 93 . 1 . 1 11 11 LYS C C 13 174.441 0000 . . . . . . A 11 LYS C . 31079 1 94 . 1 . 1 11 11 LYS CA C 13 54.264 0054 . . . . . . A 11 LYS CA . 31079 1 95 . 1 . 1 11 11 LYS CB C 13 35.314 0002 . . . . . . A 11 LYS CB . 31079 1 96 . 1 . 1 11 11 LYS N N 15 120.144 0041 . . . . . . A 11 LYS N . 31079 1 97 . 1 . 1 12 12 SER H H 1 9.249 0012 . . . . . . A 12 SER H . 31079 1 98 . 1 . 1 12 12 SER HA H 1 4.748 0000 . . . . . . A 12 SER HA . 31079 1 99 . 1 . 1 12 12 SER HB2 H 1 4.049 0010 . . . . . . A 12 SER HB2 . 31079 1 100 . 1 . 1 12 12 SER HB3 H 1 3.955 0008 . . . . . . A 12 SER HB3 . 31079 1 101 . 1 . 1 12 12 SER C C 13 173.129 0000 . . . . . . A 12 SER C . 31079 1 102 . 1 . 1 12 12 SER CA C 13 63.303 0119 . . . . . . A 12 SER CA . 31079 1 103 . 1 . 1 12 12 SER CB C 13 62.076 0100 . . . . . . A 12 SER CB . 31079 1 104 . 1 . 1 12 12 SER N N 15 120.998 0027 . . . . . . A 12 SER N . 31079 1 105 . 1 . 1 13 13 LYS H H 1 8.118 0010 . . . . . . A 13 LYS H . 31079 1 106 . 1 . 1 13 13 LYS HA H 1 4.151 0057 . . . . . . A 13 LYS HA . 31079 1 107 . 1 . 1 13 13 LYS HB2 H 1 1.983 0000 . . . . . . A 13 LYS HB2 . 31079 1 108 . 1 . 1 13 13 LYS HB3 H 1 1.843 0000 . . . . . . A 13 LYS HB3 . 31079 1 109 . 1 . 1 13 13 LYS HG2 H 1 1.166 0000 . . . . . . A 13 LYS HG2 . 31079 1 110 . 1 . 1 13 13 LYS HD2 H 1 1.735 0005 . . . . . . A 13 LYS HD2 . 31079 1 111 . 1 . 1 13 13 LYS HD3 H 1 1.482 0009 . . . . . . A 13 LYS HD3 . 31079 1 112 . 1 . 1 13 13 LYS HE2 H 1 2.979 0000 . . . . . . A 13 LYS HE2 . 31079 1 113 . 1 . 1 13 13 LYS C C 13 173.643 0000 . . . . . . A 13 LYS C . 31079 1 114 . 1 . 1 13 13 LYS CA C 13 57.429 0034 . . . . . . A 13 LYS CA . 31079 1 115 . 1 . 1 13 13 LYS CB C 13 31.867 0005 . . . . . . A 13 LYS CB . 31079 1 116 . 1 . 1 13 13 LYS N N 15 118.496 0081 . . . . . . A 13 LYS N . 31079 1 117 . 1 . 1 14 14 ASP H H 1 7.826 0012 . . . . . . A 14 ASP H . 31079 1 118 . 1 . 1 14 14 ASP HA H 1 4.361 0047 . . . . . . A 14 ASP HA . 31079 1 119 . 1 . 1 14 14 ASP HB2 H 1 3.037 0021 . . . . . . A 14 ASP HB2 . 31079 1 120 . 1 . 1 14 14 ASP HB3 H 1 2.770 0036 . . . . . . A 14 ASP HB3 . 31079 1 121 . 1 . 1 14 14 ASP C C 13 174.231 0000 . . . . . . A 14 ASP C . 31079 1 122 . 1 . 1 14 14 ASP CA C 13 56.353 0101 . . . . . . A 14 ASP CA . 31079 1 123 . 1 . 1 14 14 ASP CB C 13 41.949 0104 . . . . . . A 14 ASP CB . 31079 1 124 . 1 . 1 14 14 ASP N N 15 117.897 0112 . . . . . . A 14 ASP N . 31079 1 125 . 1 . 1 15 15 CYS H H 1 7.892 0013 . . . . . . A 15 CYS H . 31079 1 126 . 1 . 1 15 15 CYS HA H 1 5.095 0004 . . . . . . A 15 CYS HA . 31079 1 127 . 1 . 1 15 15 CYS HB2 H 1 2.997 0006 . . . . . . A 15 CYS HB2 . 31079 1 128 . 1 . 1 15 15 CYS HB3 H 1 2.860 0001 . . . . . . A 15 CYS HB3 . 31079 1 129 . 1 . 1 15 15 CYS C C 13 171.703 0000 . . . . . . A 15 CYS C . 31079 1 130 . 1 . 1 15 15 CYS CA C 13 53.497 0046 . . . . . . A 15 CYS CA . 31079 1 131 . 1 . 1 15 15 CYS CB C 13 39.192 0018 . . . . . . A 15 CYS CB . 31079 1 132 . 1 . 1 15 15 CYS N N 15 118.547 0057 . . . . . . A 15 CYS N . 31079 1 133 . 1 . 1 16 16 CYS H H 1 9.458 0010 . . . . . . A 16 CYS H . 31079 1 134 . 1 . 1 16 16 CYS HA H 1 4.485 0009 . . . . . . A 16 CYS HA . 31079 1 135 . 1 . 1 16 16 CYS HB2 H 1 3.074 0001 . . . . . . A 16 CYS HB2 . 31079 1 136 . 1 . 1 16 16 CYS HB3 H 1 2.515 0001 . . . . . . A 16 CYS HB3 . 31079 1 137 . 1 . 1 16 16 CYS C C 13 172.596 0000 . . . . . . A 16 CYS C . 31079 1 138 . 1 . 1 16 16 CYS CA C 13 55.029 0076 . . . . . . A 16 CYS CA . 31079 1 139 . 1 . 1 16 16 CYS CB C 13 40.218 0094 . . . . . . A 16 CYS CB . 31079 1 140 . 1 . 1 16 16 CYS N N 15 122.570 0055 . . . . . . A 16 CYS N . 31079 1 141 . 1 . 1 17 17 GLY H H 1 8.531 0006 . . . . . . A 17 GLY H . 31079 1 142 . 1 . 1 17 17 GLY HA2 H 1 4.271 0006 . . . . . . A 17 GLY HA2 . 31079 1 143 . 1 . 1 17 17 GLY HA3 H 1 3.653 0002 . . . . . . A 17 GLY HA3 . 31079 1 144 . 1 . 1 17 17 GLY C C 13 171.764 0000 . . . . . . A 17 GLY C . 31079 1 145 . 1 . 1 17 17 GLY CA C 13 44.850 0006 . . . . . . A 17 GLY CA . 31079 1 146 . 1 . 1 17 17 GLY N N 15 110.945 0023 . . . . . . A 17 GLY N . 31079 1 147 . 1 . 1 18 18 GLU H H 1 8.600 0020 . . . . . . A 18 GLU H . 31079 1 148 . 1 . 1 18 18 GLU HA H 1 4.143 0009 . . . . . . A 18 GLU HA . 31079 1 149 . 1 . 1 18 18 GLU HB2 H 1 2.035 0002 . . . . . . A 18 GLU HB2 . 31079 1 150 . 1 . 1 18 18 GLU HB3 H 1 1.968 0001 . . . . . . A 18 GLU HB3 . 31079 1 151 . 1 . 1 18 18 GLU HG2 H 1 2.349 0001 . . . . . . A 18 GLU HG2 . 31079 1 152 . 1 . 1 18 18 GLU C C 13 174.204 0000 . . . . . . A 18 GLU C . 31079 1 153 . 1 . 1 18 18 GLU CA C 13 58.243 0094 . . . . . . A 18 GLU CA . 31079 1 154 . 1 . 1 18 18 GLU CB C 13 29.688 0054 . . . . . . A 18 GLU CB . 31079 1 155 . 1 . 1 18 18 GLU N N 15 122.668 0046 . . . . . . A 18 GLU N . 31079 1 156 . 1 . 1 19 19 ALA H H 1 8.555 0021 . . . . . . A 19 ALA H . 31079 1 157 . 1 . 1 19 19 ALA HA H 1 4.446 0059 . . . . . . A 19 ALA HA . 31079 1 158 . 1 . 1 19 19 ALA HB1 H 1 1.310 0029 . . . . . . A 19 ALA HB1 . 31079 1 159 . 1 . 1 19 19 ALA HB2 H 1 1.310 0029 . . . . . . A 19 ALA HB2 . 31079 1 160 . 1 . 1 19 19 ALA HB3 H 1 1.310 0029 . . . . . . A 19 ALA HB3 . 31079 1 161 . 1 . 1 19 19 ALA C C 13 173.832 0000 . . . . . . A 19 ALA C . 31079 1 162 . 1 . 1 19 19 ALA CA C 13 51.391 0056 . . . . . . A 19 ALA CA . 31079 1 163 . 1 . 1 19 19 ALA CB C 13 18.351 0032 . . . . . . A 19 ALA CB . 31079 1 164 . 1 . 1 19 19 ALA N N 15 122.523 0028 . . . . . . A 19 ALA N . 31079 1 165 . 1 . 1 20 20 SER H H 1 7.276 0006 . . . . . . A 20 SER H . 31079 1 166 . 1 . 1 20 20 SER HA H 1 4.639 0004 . . . . . . A 20 SER HA . 31079 1 167 . 1 . 1 20 20 SER HB2 H 1 3.700 0047 . . . . . . A 20 SER HB2 . 31079 1 168 . 1 . 1 20 20 SER HB3 H 1 3.538 0057 . . . . . . A 20 SER HB3 . 31079 1 169 . 1 . 1 20 20 SER C C 13 169.547 0000 . . . . . . A 20 SER C . 31079 1 170 . 1 . 1 20 20 SER CA C 13 58.339 0106 . . . . . . A 20 SER CA . 31079 1 171 . 1 . 1 20 20 SER CB C 13 63.972 0051 . . . . . . A 20 SER CB . 31079 1 172 . 1 . 1 20 20 SER N N 15 115.774 0047 . . . . . . A 20 SER N . 31079 1 173 . 1 . 1 21 21 MET H H 1 8.461 0006 . . . . . . A 21 MET H . 31079 1 174 . 1 . 1 21 21 MET HB2 H 1 1.917 0000 . . . . . . A 21 MET HB2 . 31079 1 175 . 1 . 1 21 21 MET HB3 H 1 1.855 0000 . . . . . . A 21 MET HB3 . 31079 1 176 . 1 . 1 21 21 MET HG2 H 1 2.410 0002 . . . . . . A 21 MET HG2 . 31079 1 177 . 1 . 1 21 21 MET C C 13 170.796 0000 . . . . . . A 21 MET C . 31079 1 178 . 1 . 1 21 21 MET CA C 13 53.771 0012 . . . . . . A 21 MET CA . 31079 1 179 . 1 . 1 21 21 MET CB C 13 36.470 0032 . . . . . . A 21 MET CB . 31079 1 180 . 1 . 1 21 21 MET N N 15 118.029 0088 . . . . . . A 21 MET N . 31079 1 181 . 1 . 1 22 22 CYS H H 1 8.487 0012 . . . . . . A 22 CYS H . 31079 1 182 . 1 . 1 22 22 CYS HA H 1 4.935 0000 . . . . . . A 22 CYS HA . 31079 1 183 . 1 . 1 22 22 CYS HB2 H 1 2.654 0001 . . . . . . A 22 CYS HB2 . 31079 1 184 . 1 . 1 22 22 CYS HB3 H 1 2.485 0001 . . . . . . A 22 CYS HB3 . 31079 1 185 . 1 . 1 22 22 CYS C C 13 171.131 0000 . . . . . . A 22 CYS C . 31079 1 186 . 1 . 1 22 22 CYS CA C 13 54.984 0100 . . . . . . A 22 CYS CA . 31079 1 187 . 1 . 1 22 22 CYS CB C 13 39.489 0019 . . . . . . A 22 CYS CB . 31079 1 188 . 1 . 1 22 22 CYS N N 15 123.921 0057 . . . . . . A 22 CYS N . 31079 1 189 . 1 . 1 23 23 SER H H 1 8.631 0014 . . . . . . A 23 SER H . 31079 1 190 . 1 . 1 23 23 SER HA H 1 4.661 0000 . . . . . . A 23 SER HA . 31079 1 191 . 1 . 1 23 23 SER HB2 H 1 3.784 0011 . . . . . . A 23 SER HB2 . 31079 1 192 . 1 . 1 23 23 SER HB3 H 1 3.547 0007 . . . . . . A 23 SER HB3 . 31079 1 193 . 1 . 1 23 23 SER C C 13 170.620 0000 . . . . . . A 23 SER C . 31079 1 194 . 1 . 1 23 23 SER CA C 13 57.362 0035 . . . . . . A 23 SER CA . 31079 1 195 . 1 . 1 23 23 SER CB C 13 65.693 0056 . . . . . . A 23 SER CB . 31079 1 196 . 1 . 1 23 23 SER N N 15 124.131 0059 . . . . . . A 23 SER N . 31079 1 197 . 1 . 1 24 24 LYS H H 1 8.698 0011 . . . . . . A 24 LYS H . 31079 1 198 . 1 . 1 24 24 LYS HA H 1 4.296 0000 . . . . . . A 24 LYS HA . 31079 1 199 . 1 . 1 24 24 LYS HB2 H 1 1.801 0002 . . . . . . A 24 LYS HB2 . 31079 1 200 . 1 . 1 24 24 LYS HG2 H 1 1.340 0117 . . . . . . A 24 LYS HG2 . 31079 1 201 . 1 . 1 24 24 LYS HG3 H 1 0.964 0001 . . . . . . A 24 LYS HG3 . 31079 1 202 . 1 . 1 24 24 LYS HD3 H 1 1.593 0012 . . . . . . A 24 LYS HD3 . 31079 1 203 . 1 . 1 24 24 LYS HE2 H 1 2.979 0000 . . . . . . A 24 LYS HE2 . 31079 1 204 . 1 . 1 24 24 LYS C C 13 173.935 0000 . . . . . . A 24 LYS C . 31079 1 205 . 1 . 1 24 24 LYS CA C 13 56.985 0095 . . . . . . A 24 LYS CA . 31079 1 206 . 1 . 1 24 24 LYS CB C 13 33.046 0029 . . . . . . A 24 LYS CB . 31079 1 207 . 1 . 1 24 24 LYS N N 15 126.751 0037 . . . . . . A 24 LYS N . 31079 1 208 . 1 . 1 25 25 GLY H H 1 8.554 0018 . . . . . . A 25 GLY H . 31079 1 209 . 1 . 1 25 25 GLY HA2 H 1 4.469 0019 . . . . . . A 25 GLY HA2 . 31079 1 210 . 1 . 1 25 25 GLY HA3 H 1 3.954 0001 . . . . . . A 25 GLY HA3 . 31079 1 211 . 1 . 1 25 25 GLY C C 13 172.798 0000 . . . . . . A 25 GLY C . 31079 1 212 . 1 . 1 25 25 GLY CA C 13 44.043 0048 . . . . . . A 25 GLY CA . 31079 1 213 . 1 . 1 25 25 GLY N N 15 114.910 0027 . . . . . . A 25 GLY N . 31079 1 214 . 1 . 1 26 26 ALA H H 1 8.832 0014 . . . . . . A 26 ALA H . 31079 1 215 . 1 . 1 26 26 ALA HA H 1 4.090 0011 . . . . . . A 26 ALA HA . 31079 1 216 . 1 . 1 26 26 ALA HB1 H 1 1.418 0000 . . . . . . A 26 ALA HB1 . 31079 1 217 . 1 . 1 26 26 ALA HB2 H 1 1.418 0000 . . . . . . A 26 ALA HB2 . 31079 1 218 . 1 . 1 26 26 ALA HB3 H 1 1.418 0000 . . . . . . A 26 ALA HB3 . 31079 1 219 . 1 . 1 26 26 ALA C C 13 175.589 0000 . . . . . . A 26 ALA C . 31079 1 220 . 1 . 1 26 26 ALA CA C 13 54.672 0067 . . . . . . A 26 ALA CA . 31079 1 221 . 1 . 1 26 26 ALA CB C 13 18.358 0058 . . . . . . A 26 ALA CB . 31079 1 222 . 1 . 1 26 26 ALA N N 15 124.405 0026 . . . . . . A 26 ALA N . 31079 1 223 . 1 . 1 27 27 ASP H H 1 8.192 0007 . . . . . . A 27 ASP H . 31079 1 224 . 1 . 1 27 27 ASP HA H 1 4.467 0011 . . . . . . A 27 ASP HA . 31079 1 225 . 1 . 1 27 27 ASP HB2 H 1 2.982 0003 . . . . . . A 27 ASP HB2 . 31079 1 226 . 1 . 1 27 27 ASP HB3 H 1 2.671 0003 . . . . . . A 27 ASP HB3 . 31079 1 227 . 1 . 1 27 27 ASP C C 13 174.321 0000 . . . . . . A 27 ASP C . 31079 1 228 . 1 . 1 27 27 ASP CA C 13 53.177 0112 . . . . . . A 27 ASP CA . 31079 1 229 . 1 . 1 27 27 ASP CB C 13 39.960 0127 . . . . . . A 27 ASP CB . 31079 1 230 . 1 . 1 27 27 ASP N N 15 114.702 0117 . . . . . . A 27 ASP N . 31079 1 231 . 1 . 1 28 28 GLY H H 1 8.103 0007 . . . . . . A 28 GLY H . 31079 1 232 . 1 . 1 28 28 GLY HA2 H 1 4.250 0001 . . . . . . A 28 GLY HA2 . 31079 1 233 . 1 . 1 28 28 GLY HA3 H 1 3.495 0001 . . . . . . A 28 GLY HA3 . 31079 1 234 . 1 . 1 28 28 GLY C C 13 171.044 0000 . . . . . . A 28 GLY C . 31079 1 235 . 1 . 1 28 28 GLY CA C 13 45.466 0055 . . . . . . A 28 GLY CA . 31079 1 236 . 1 . 1 28 28 GLY N N 15 107.442 0031 . . . . . . A 28 GLY N . 31079 1 237 . 1 . 1 29 29 LYS H H 1 7.824 0016 . . . . . . A 29 LYS H . 31079 1 238 . 1 . 1 29 29 LYS HA H 1 4.385 0015 . . . . . . A 29 LYS HA . 31079 1 239 . 1 . 1 29 29 LYS HB2 H 1 1.847 0000 . . . . . . A 29 LYS HB2 . 31079 1 240 . 1 . 1 29 29 LYS HB3 H 1 1.622 0000 . . . . . . A 29 LYS HB3 . 31079 1 241 . 1 . 1 29 29 LYS HG2 H 1 1.276 0000 . . . . . . A 29 LYS HG2 . 31079 1 242 . 1 . 1 29 29 LYS HG3 H 1 1.168 0000 . . . . . . A 29 LYS HG3 . 31079 1 243 . 1 . 1 29 29 LYS HD2 H 1 1.632 0000 . . . . . . A 29 LYS HD2 . 31079 1 244 . 1 . 1 29 29 LYS HE2 H 1 2.893 0026 . . . . . . A 29 LYS HE2 . 31079 1 245 . 1 . 1 29 29 LYS C C 13 173.759 0000 . . . . . . A 29 LYS C . 31079 1 246 . 1 . 1 29 29 LYS CA C 13 55.892 0033 . . . . . . A 29 LYS CA . 31079 1 247 . 1 . 1 29 29 LYS CB C 13 32.857 0032 . . . . . . A 29 LYS CB . 31079 1 248 . 1 . 1 29 29 LYS N N 15 121.089 0035 . . . . . . A 29 LYS N . 31079 1 249 . 1 . 1 30 30 LYS H H 1 8.428 0010 . . . . . . A 30 LYS H . 31079 1 250 . 1 . 1 30 30 LYS HA H 1 4.958 0005 . . . . . . A 30 LYS HA . 31079 1 251 . 1 . 1 30 30 LYS HB2 H 1 1.849 0000 . . . . . . A 30 LYS HB2 . 31079 1 252 . 1 . 1 30 30 LYS HB3 H 1 1.746 0009 . . . . . . A 30 LYS HB3 . 31079 1 253 . 1 . 1 30 30 LYS HG2 H 1 1.282 0000 . . . . . . A 30 LYS HG2 . 31079 1 254 . 1 . 1 30 30 LYS HG3 H 1 0.955 0011 . . . . . . A 30 LYS HG3 . 31079 1 255 . 1 . 1 30 30 LYS HD3 H 1 1.498 0007 . . . . . . A 30 LYS HD3 . 31079 1 256 . 1 . 1 30 30 LYS HE2 H 1 2.900 0000 . . . . . . A 30 LYS HE2 . 31079 1 257 . 1 . 1 30 30 LYS C C 13 174.358 0000 . . . . . . A 30 LYS C . 31079 1 258 . 1 . 1 30 30 LYS CA C 13 56.188 0070 . . . . . . A 30 LYS CA . 31079 1 259 . 1 . 1 30 30 LYS CB C 13 33.414 0063 . . . . . . A 30 LYS CB . 31079 1 260 . 1 . 1 30 30 LYS N N 15 124.089 0058 . . . . . . A 30 LYS N . 31079 1 261 . 1 . 1 31 31 THR H H 1 8.433 0010 . . . . . . A 31 THR H . 31079 1 262 . 1 . 1 31 31 THR HA H 1 5.184 0013 . . . . . . A 31 THR HA . 31079 1 263 . 1 . 1 31 31 THR HG21 H 1 0.905 0034 . . . . . . A 31 THR HG21 . 31079 1 264 . 1 . 1 31 31 THR HG22 H 1 0.905 0034 . . . . . . A 31 THR HG22 . 31079 1 265 . 1 . 1 31 31 THR HG23 H 1 0.905 0034 . . . . . . A 31 THR HG23 . 31079 1 266 . 1 . 1 31 31 THR C C 13 172.542 0000 . . . . . . A 31 THR C . 31079 1 267 . 1 . 1 31 31 THR CA C 13 59.896 0068 . . . . . . A 31 THR CA . 31079 1 268 . 1 . 1 31 31 THR CB C 13 73.736 0024 . . . . . . A 31 THR CB . 31079 1 269 . 1 . 1 31 31 THR N N 15 114.083 0129 . . . . . . A 31 THR N . 31079 1 270 . 1 . 1 32 32 CYS H H 1 8.625 0014 . . . . . . A 32 CYS H . 31079 1 271 . 1 . 1 32 32 CYS HA H 1 4.818 0001 . . . . . . A 32 CYS HA . 31079 1 272 . 1 . 1 32 32 CYS HB2 H 1 3.269 0006 . . . . . . A 32 CYS HB2 . 31079 1 273 . 1 . 1 32 32 CYS HB3 H 1 2.615 0003 . . . . . . A 32 CYS HB3 . 31079 1 274 . 1 . 1 32 32 CYS C C 13 172.573 0000 . . . . . . A 32 CYS C . 31079 1 275 . 1 . 1 32 32 CYS CA C 13 56.230 0083 . . . . . . A 32 CYS CA . 31079 1 276 . 1 . 1 32 32 CYS CB C 13 40.338 0026 . . . . . . A 32 CYS CB . 31079 1 277 . 1 . 1 32 32 CYS N N 15 118.256 0012 . . . . . . A 32 CYS N . 31079 1 278 . 1 . 1 33 33 MET H H 1 9.397 0013 . . . . . . A 33 MET H . 31079 1 279 . 1 . 1 33 33 MET HA H 1 4.915 0007 . . . . . . A 33 MET HA . 31079 1 280 . 1 . 1 33 33 MET HB2 H 1 2.052 0002 . . . . . . A 33 MET HB2 . 31079 1 281 . 1 . 1 33 33 MET HG2 H 1 2.622 0008 . . . . . . A 33 MET HG2 . 31079 1 282 . 1 . 1 33 33 MET HG3 H 1 2.495 0005 . . . . . . A 33 MET HG3 . 31079 1 283 . 1 . 1 33 33 MET C C 13 172.433 0000 . . . . . . A 33 MET C . 31079 1 284 . 1 . 1 33 33 MET CA C 13 54.066 0036 . . . . . . A 33 MET CA . 31079 1 285 . 1 . 1 33 33 MET CB C 13 33.583 0032 . . . . . . A 33 MET CB . 31079 1 286 . 1 . 1 33 33 MET N N 15 124.970 0032 . . . . . . A 33 MET N . 31079 1 287 . 1 . 1 34 34 ILE H H 1 8.632 0012 . . . . . . A 34 ILE H . 31079 1 288 . 1 . 1 34 34 ILE HA H 1 4.313 0008 . . . . . . A 34 ILE HA . 31079 1 289 . 1 . 1 34 34 ILE HB H 1 1.967 0008 . . . . . . A 34 ILE HB . 31079 1 290 . 1 . 1 34 34 ILE HG12 H 1 1.362 0032 . . . . . . A 34 ILE HG12 . 31079 1 291 . 1 . 1 34 34 ILE HG21 H 1 0.868 0004 . . . . . . A 34 ILE HG21 . 31079 1 292 . 1 . 1 34 34 ILE HG22 H 1 0.868 0004 . . . . . . A 34 ILE HG22 . 31079 1 293 . 1 . 1 34 34 ILE HG23 H 1 0.868 0004 . . . . . . A 34 ILE HG23 . 31079 1 294 . 1 . 1 34 34 ILE C C 13 173.340 0000 . . . . . . A 34 ILE C . 31079 1 295 . 1 . 1 34 34 ILE CA C 13 59.810 0048 . . . . . . A 34 ILE CA . 31079 1 296 . 1 . 1 34 34 ILE CB C 13 37.736 0044 . . . . . . A 34 ILE CB . 31079 1 297 . 1 . 1 34 34 ILE N N 15 124.678 0049 . . . . . . A 34 ILE N . 31079 1 298 . 1 . 1 35 35 ASP H H 1 8.431 0008 . . . . . . A 35 ASP H . 31079 1 299 . 1 . 1 35 35 ASP HA H 1 4.497 0008 . . . . . . A 35 ASP HA . 31079 1 300 . 1 . 1 35 35 ASP HB2 H 1 2.699 0010 . . . . . . A 35 ASP HB2 . 31079 1 301 . 1 . 1 35 35 ASP HB3 H 1 2.578 0001 . . . . . . A 35 ASP HB3 . 31079 1 302 . 1 . 1 35 35 ASP C C 13 173.151 0000 . . . . . . A 35 ASP C . 31079 1 303 . 1 . 1 35 35 ASP CA C 13 54.292 0126 . . . . . . A 35 ASP CA . 31079 1 304 . 1 . 1 35 35 ASP CB C 13 40.980 0075 . . . . . . A 35 ASP CB . 31079 1 305 . 1 . 1 35 35 ASP N N 15 125.235 0138 . . . . . . A 35 ASP N . 31079 1 306 . 1 . 1 36 36 LYS H H 1 8.198 0007 . . . . . . A 36 LYS H . 31079 1 307 . 1 . 1 36 36 LYS HA H 1 4.338 0140 . . . . . . A 36 LYS HA . 31079 1 308 . 1 . 1 36 36 LYS HB2 H 1 1.720 0002 . . . . . . A 36 LYS HB2 . 31079 1 309 . 1 . 1 36 36 LYS HB3 H 1 1.636 0001 . . . . . . A 36 LYS HB3 . 31079 1 310 . 1 . 1 36 36 LYS HG3 H 1 1.298 0004 . . . . . . A 36 LYS HG3 . 31079 1 311 . 1 . 1 36 36 LYS HE2 H 1 2.656 0000 . . . . . . A 36 LYS HE2 . 31079 1 312 . 1 . 1 36 36 LYS C C 13 173.564 0000 . . . . . . A 36 LYS C . 31079 1 313 . 1 . 1 36 36 LYS CA C 13 56.427 0124 . . . . . . A 36 LYS CA . 31079 1 314 . 1 . 1 36 36 LYS CB C 13 32.871 0054 . . . . . . A 36 LYS CB . 31079 1 315 . 1 . 1 36 36 LYS N N 15 122.516 0096 . . . . . . A 36 LYS N . 31079 1 316 . 1 . 1 37 37 LEU H H 1 8.177 0023 . . . . . . A 37 LEU H . 31079 1 317 . 1 . 1 37 37 LEU HA H 1 4.178 0008 . . . . . . A 37 LEU HA . 31079 1 318 . 1 . 1 37 37 LEU HB2 H 1 1.457 0009 . . . . . . A 37 LEU HB2 . 31079 1 319 . 1 . 1 37 37 LEU HG H 1 1.359 0022 . . . . . . A 37 LEU HG . 31079 1 320 . 1 . 1 37 37 LEU HD11 H 1 0.856 0006 . . . . . . A 37 LEU HD11 . 31079 1 321 . 1 . 1 37 37 LEU HD12 H 1 0.856 0006 . . . . . . A 37 LEU HD12 . 31079 1 322 . 1 . 1 37 37 LEU HD13 H 1 0.856 0006 . . . . . . A 37 LEU HD13 . 31079 1 323 . 1 . 1 37 37 LEU HD21 H 1 0.745 0002 . . . . . . A 37 LEU HD21 . 31079 1 324 . 1 . 1 37 37 LEU HD22 H 1 0.745 0002 . . . . . . A 37 LEU HD22 . 31079 1 325 . 1 . 1 37 37 LEU HD23 H 1 0.745 0002 . . . . . . A 37 LEU HD23 . 31079 1 326 . 1 . 1 37 37 LEU C C 13 174.336 0000 . . . . . . A 37 LEU C . 31079 1 327 . 1 . 1 37 37 LEU CA C 13 55.580 0032 . . . . . . A 37 LEU CA . 31079 1 328 . 1 . 1 37 37 LEU CB C 13 41.914 0037 . . . . . . A 37 LEU CB . 31079 1 329 . 1 . 1 37 37 LEU N N 15 121.882 0090 . . . . . . A 37 LEU N . 31079 1 330 . 1 . 1 38 38 TRP H H 1 7.892 0016 . . . . . . A 38 TRP H . 31079 1 331 . 1 . 1 38 38 TRP HA H 1 4.662 0002 . . . . . . A 38 TRP HA . 31079 1 332 . 1 . 1 38 38 TRP HB2 H 1 3.345 0011 . . . . . . A 38 TRP HB2 . 31079 1 333 . 1 . 1 38 38 TRP HB3 H 1 3.185 0001 . . . . . . A 38 TRP HB3 . 31079 1 334 . 1 . 1 38 38 TRP HD1 H 1 7.204 0007 . . . . . . A 38 TRP HD1 . 31079 1 335 . 1 . 1 38 38 TRP HE1 H 1 10.098 0015 . . . . . . A 38 TRP HE1 . 31079 1 336 . 1 . 1 38 38 TRP HE3 H 1 7.615 0007 . . . . . . A 38 TRP HE3 . 31079 1 337 . 1 . 1 38 38 TRP HZ2 H 1 7.459 0014 . . . . . . A 38 TRP HZ2 . 31079 1 338 . 1 . 1 38 38 TRP HZ3 H 1 7.146 0013 . . . . . . A 38 TRP HZ3 . 31079 1 339 . 1 . 1 38 38 TRP HH2 H 1 7.205 0000 . . . . . . A 38 TRP HH2 . 31079 1 340 . 1 . 1 38 38 TRP C C 13 172.800 0000 . . . . . . A 38 TRP C . 31079 1 341 . 1 . 1 38 38 TRP CA C 13 56.988 0048 . . . . . . A 38 TRP CA . 31079 1 342 . 1 . 1 38 38 TRP CB C 13 29.773 0033 . . . . . . A 38 TRP CB . 31079 1 343 . 1 . 1 38 38 TRP N N 15 120.657 0038 . . . . . . A 38 TRP N . 31079 1 344 . 1 . 1 38 38 TRP NE1 N 15 129.080 0000 . . . . . . A 38 TRP NE1 . 31079 1 345 . 1 . 1 39 39 GLY H H 1 7.687 0010 . . . . . . A 39 GLY H . 31079 1 346 . 1 . 1 39 39 GLY HA2 H 1 3.701 0017 . . . . . . A 39 GLY HA2 . 31079 1 347 . 1 . 1 39 39 GLY HA3 H 1 3.596 0008 . . . . . . A 39 GLY HA3 . 31079 1 348 . 1 . 1 39 39 GLY CA C 13 46.102 0000 . . . . . . A 39 GLY CA . 31079 1 349 . 1 . 1 39 39 GLY N N 15 115.891 0111 . . . . . . A 39 GLY N . 31079 1 stop_ save_