################################### # 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 19205 _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' . . . 19205 1 2 '2D 1H-13C HSQC aliphatic' . . . 19205 1 4 '3D HNCO' . . . 19205 1 11 '2D 1H-13C HSQC aromatic' . . . 19205 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 GLY HA2 H 1 3.848 0.000 . 2 . . . A 1 GLY HA2 . 19205 1 2 . 1 1 1 1 GLY HA3 H 1 3.769 0.000 . 2 . . . A 1 GLY HA3 . 19205 1 3 . 1 1 1 1 GLY C C 13 169.151 0.000 . 1 . . . A 1 GLY C . 19205 1 4 . 1 1 1 1 GLY CA C 13 43.182 0.020 . 1 . . . A 1 GLY CA . 19205 1 5 . 1 1 2 2 CYS H H 1 8.866 0.018 . 1 . . . A 2 CYS H . 19205 1 6 . 1 1 2 2 CYS HA H 1 4.873 0.002 . 1 . . . A 2 CYS HA . 19205 1 7 . 1 1 2 2 CYS HB2 H 1 2.934 0.000 . 1 . . . A 2 CYS HB2 . 19205 1 8 . 1 1 2 2 CYS HB3 H 1 3.165 0.000 . 1 . . . A 2 CYS HB3 . 19205 1 9 . 1 1 2 2 CYS CA C 13 53.145 0.000 . 1 . . . A 2 CYS CA . 19205 1 10 . 1 1 2 2 CYS CB C 13 41.921 0.000 . 1 . . . A 2 CYS CB . 19205 1 11 . 1 1 2 2 CYS N N 15 120.511 0.018 . 1 . . . A 2 CYS N . 19205 1 12 . 1 1 3 3 PRO HA H 1 4.298 0.002 . 1 . . . A 3 PRO HA . 19205 1 13 . 1 1 3 3 PRO HB2 H 1 2.100 0.000 . 2 . . . A 3 PRO HB2 . 19205 1 14 . 1 1 3 3 PRO HB3 H 1 1.634 0.000 . 2 . . . A 3 PRO HB3 . 19205 1 15 . 1 1 3 3 PRO HG2 H 1 1.773 0.000 . 1 . . . A 3 PRO HG2 . 19205 1 16 . 1 1 3 3 PRO HG3 H 1 1.927 0.000 . 1 . . . A 3 PRO HG3 . 19205 1 17 . 1 1 3 3 PRO HD2 H 1 3.969 0.000 . 2 . . . A 3 PRO HD2 . 19205 1 18 . 1 1 3 3 PRO HD3 H 1 3.642 0.000 . 2 . . . A 3 PRO HD3 . 19205 1 19 . 1 1 3 3 PRO C C 13 176.294 0.000 . 1 . . . A 3 PRO C . 19205 1 20 . 1 1 3 3 PRO CA C 13 63.774 0.072 . 1 . . . A 3 PRO CA . 19205 1 21 . 1 1 3 3 PRO CB C 13 31.891 0.050 . 1 . . . A 3 PRO CB . 19205 1 22 . 1 1 3 3 PRO CG C 13 27.252 0.004 . 1 . . . A 3 PRO CG . 19205 1 23 . 1 1 3 3 PRO CD C 13 51.374 0.036 . 1 . . . A 3 PRO CD . 19205 1 24 . 1 1 4 4 GLN H H 1 7.648 0.012 . 1 . . . A 4 GLN H . 19205 1 25 . 1 1 4 4 GLN HA H 1 3.894 0.008 . 1 . . . A 4 GLN HA . 19205 1 26 . 1 1 4 4 GLN HB2 H 1 1.811 0.000 . 1 . . . A 4 GLN HB2 . 19205 1 27 . 1 1 4 4 GLN HB3 H 1 1.767 0.000 . 1 . . . A 4 GLN HB3 . 19205 1 28 . 1 1 4 4 GLN HG2 H 1 2.045 0.000 . 1 . . . A 4 GLN HG2 . 19205 1 29 . 1 1 4 4 GLN HG3 H 1 2.110 0.000 . 1 . . . A 4 GLN HG3 . 19205 1 30 . 1 1 4 4 GLN HE21 H 1 7.292 0.000 . 2 . . . A 4 GLN HE21 . 19205 1 31 . 1 1 4 4 GLN HE22 H 1 6.987 0.000 . 2 . . . A 4 GLN HE22 . 19205 1 32 . 1 1 4 4 GLN C C 13 176.143 0.000 . 1 . . . A 4 GLN C . 19205 1 33 . 1 1 4 4 GLN CA C 13 56.173 0.030 . 1 . . . A 4 GLN CA . 19205 1 34 . 1 1 4 4 GLN CB C 13 29.568 0.097 . 1 . . . A 4 GLN CB . 19205 1 35 . 1 1 4 4 GLN CG C 13 34.600 0.054 . 1 . . . A 4 GLN CG . 19205 1 36 . 1 1 4 4 GLN N N 15 118.141 0.007 . 1 . . . A 4 GLN N . 19205 1 37 . 1 1 4 4 GLN NE2 N 15 112.500 0.000 . 1 . . . A 4 GLN NE2 . 19205 1 38 . 1 1 5 5 GLY H H 1 7.759 0.013 . 1 . . . A 5 GLY H . 19205 1 39 . 1 1 5 5 GLY HA2 H 1 3.928 0.003 . 2 . . . A 5 GLY HA2 . 19205 1 40 . 1 1 5 5 GLY HA3 H 1 3.742 0.007 . 2 . . . A 5 GLY HA3 . 19205 1 41 . 1 1 5 5 GLY C C 13 173.733 0.000 . 1 . . . A 5 GLY C . 19205 1 42 . 1 1 5 5 GLY CA C 13 45.257 0.029 . 1 . . . A 5 GLY CA . 19205 1 43 . 1 1 5 5 GLY N N 15 108.656 0.018 . 1 . . . A 5 GLY N . 19205 1 44 . 1 1 6 6 ARG H H 1 7.865 0.014 . 1 . . . A 6 ARG H . 19205 1 45 . 1 1 6 6 ARG HA H 1 4.389 0.005 . 1 . . . A 6 ARG HA . 19205 1 46 . 1 1 6 6 ARG HB2 H 1 1.860 0.000 . 2 . . . A 6 ARG HB2 . 19205 1 47 . 1 1 6 6 ARG HB3 H 1 1.668 0.000 . 2 . . . A 6 ARG HB3 . 19205 1 48 . 1 1 6 6 ARG HG2 H 1 1.534 0.000 . 1 . . . A 6 ARG HG2 . 19205 1 49 . 1 1 6 6 ARG HG3 H 1 1.534 0.000 . 1 . . . A 6 ARG HG3 . 19205 1 50 . 1 1 6 6 ARG HD2 H 1 3.089 0.000 . 2 . . . A 6 ARG HD2 . 19205 1 51 . 1 1 6 6 ARG HD3 H 1 3.014 0.000 . 2 . . . A 6 ARG HD3 . 19205 1 52 . 1 1 6 6 ARG C C 13 176.780 0.000 . 1 . . . A 6 ARG C . 19205 1 53 . 1 1 6 6 ARG CA C 13 55.538 0.037 . 1 . . . A 6 ARG CA . 19205 1 54 . 1 1 6 6 ARG CB C 13 31.543 0.014 . 1 . . . A 6 ARG CB . 19205 1 55 . 1 1 6 6 ARG CG C 13 26.869 0.010 . 1 . . . A 6 ARG CG . 19205 1 56 . 1 1 6 6 ARG CD C 13 43.267 0.000 . 1 . . . A 6 ARG CD . 19205 1 57 . 1 1 6 6 ARG N N 15 119.446 0.006 . 1 . . . A 6 ARG N . 19205 1 58 . 1 1 7 7 GLY H H 1 8.529 0.014 . 1 . . . A 7 GLY H . 19205 1 59 . 1 1 7 7 GLY HA2 H 1 3.802 0.000 . 1 . . . A 7 GLY HA2 . 19205 1 60 . 1 1 7 7 GLY HA3 H 1 3.802 0.000 . 1 . . . A 7 GLY HA3 . 19205 1 61 . 1 1 7 7 GLY C C 13 174.275 0.000 . 1 . . . A 7 GLY C . 19205 1 62 . 1 1 7 7 GLY CA C 13 46.020 0.007 . 1 . . . A 7 GLY CA . 19205 1 63 . 1 1 7 7 GLY N N 15 109.318 0.009 . 1 . . . A 7 GLY N . 19205 1 64 . 1 1 8 8 ASP H H 1 8.414 0.016 . 1 . . . A 8 ASP H . 19205 1 65 . 1 1 8 8 ASP HA H 1 4.555 0.002 . 1 . . . A 8 ASP HA . 19205 1 66 . 1 1 8 8 ASP HB2 H 1 2.598 0.000 . 1 . . . A 8 ASP HB2 . 19205 1 67 . 1 1 8 8 ASP HB3 H 1 2.598 0.000 . 1 . . . A 8 ASP HB3 . 19205 1 68 . 1 1 8 8 ASP C C 13 175.562 0.000 . 1 . . . A 8 ASP C . 19205 1 69 . 1 1 8 8 ASP CA C 13 53.748 0.017 . 1 . . . A 8 ASP CA . 19205 1 70 . 1 1 8 8 ASP CB C 13 40.059 0.012 . 1 . . . A 8 ASP CB . 19205 1 71 . 1 1 8 8 ASP N N 15 121.036 0.012 . 1 . . . A 8 ASP N . 19205 1 72 . 1 1 9 9 TRP H H 1 7.814 0.014 . 1 . . . A 9 TRP H . 19205 1 73 . 1 1 9 9 TRP HA H 1 4.493 0.001 . 1 . . . A 9 TRP HA . 19205 1 74 . 1 1 9 9 TRP HB2 H 1 3.216 0.009 . 1 . . . A 9 TRP HB2 . 19205 1 75 . 1 1 9 9 TRP HB3 H 1 3.216 0.009 . 1 . . . A 9 TRP HB3 . 19205 1 76 . 1 1 9 9 TRP HD1 H 1 7.280 0.000 . 1 . . . A 9 TRP HD1 . 19205 1 77 . 1 1 9 9 TRP HE1 H 1 10.074 0.000 . 1 . . . A 9 TRP HE1 . 19205 1 78 . 1 1 9 9 TRP HE3 H 1 7.570 0.000 . 1 . . . A 9 TRP HE3 . 19205 1 79 . 1 1 9 9 TRP HZ2 H 1 7.440 0.000 . 1 . . . A 9 TRP HZ2 . 19205 1 80 . 1 1 9 9 TRP HZ3 H 1 7.087 0.000 . 1 . . . A 9 TRP HZ3 . 19205 1 81 . 1 1 9 9 TRP HH2 H 1 7.180 0.000 . 1 . . . A 9 TRP HH2 . 19205 1 82 . 1 1 9 9 TRP C C 13 175.498 0.000 . 1 . . . A 9 TRP C . 19205 1 83 . 1 1 9 9 TRP CA C 13 57.094 0.003 . 1 . . . A 9 TRP CA . 19205 1 84 . 1 1 9 9 TRP CB C 13 29.809 0.016 . 1 . . . A 9 TRP CB . 19205 1 85 . 1 1 9 9 TRP CD1 C 13 124.900 0.000 . 1 . . . A 9 TRP CD1 . 19205 1 86 . 1 1 9 9 TRP CE3 C 13 118.900 0.000 . 1 . . . A 9 TRP CE3 . 19205 1 87 . 1 1 9 9 TRP CZ2 C 13 112.400 0.000 . 1 . . . A 9 TRP CZ2 . 19205 1 88 . 1 1 9 9 TRP CZ3 C 13 119.800 0.000 . 1 . . . A 9 TRP CZ3 . 19205 1 89 . 1 1 9 9 TRP CH2 C 13 122.500 0.000 . 1 . . . A 9 TRP CH2 . 19205 1 90 . 1 1 9 9 TRP N N 15 121.704 0.016 . 1 . . . A 9 TRP N . 19205 1 91 . 1 1 9 9 TRP NE1 N 15 129.180 0.000 . 1 . . . A 9 TRP NE1 . 19205 1 92 . 1 1 10 10 ALA H H 1 8.163 0.014 . 1 . . . A 10 ALA H . 19205 1 93 . 1 1 10 10 ALA HA H 1 4.413 0.000 . 1 . . . A 10 ALA HA . 19205 1 94 . 1 1 10 10 ALA HB1 H 1 1.222 0.000 . 1 . . . A 10 ALA HB1 . 19205 1 95 . 1 1 10 10 ALA HB2 H 1 1.222 0.000 . 1 . . . A 10 ALA HB2 . 19205 1 96 . 1 1 10 10 ALA HB3 H 1 1.222 0.000 . 1 . . . A 10 ALA HB3 . 19205 1 97 . 1 1 10 10 ALA CA C 13 50.270 0.025 . 1 . . . A 10 ALA CA . 19205 1 98 . 1 1 10 10 ALA CB C 13 18.115 0.052 . 1 . . . A 10 ALA CB . 19205 1 99 . 1 1 10 10 ALA N N 15 128.588 0.022 . 1 . . . A 10 ALA N . 19205 1 100 . 1 1 11 11 PRO HA H 1 4.331 0.002 . 1 . . . A 11 PRO HA . 19205 1 101 . 1 1 11 11 PRO HB2 H 1 1.646 0.000 . 1 . . . A 11 PRO HB2 . 19205 1 102 . 1 1 11 11 PRO HB3 H 1 2.043 0.000 . 1 . . . A 11 PRO HB3 . 19205 1 103 . 1 1 11 11 PRO HG2 H 1 1.710 0.000 . 1 . . . A 11 PRO HG2 . 19205 1 104 . 1 1 11 11 PRO HG3 H 1 1.710 0.000 . 1 . . . A 11 PRO HG3 . 19205 1 105 . 1 1 11 11 PRO HD2 H 1 3.564 0.008 . 2 . . . A 11 PRO HD2 . 19205 1 106 . 1 1 11 11 PRO HD3 H 1 3.416 0.007 . 2 . . . A 11 PRO HD3 . 19205 1 107 . 1 1 11 11 PRO C C 13 176.753 0.000 . 1 . . . A 11 PRO C . 19205 1 108 . 1 1 11 11 PRO CA C 13 62.996 0.044 . 1 . . . A 11 PRO CA . 19205 1 109 . 1 1 11 11 PRO CB C 13 32.445 0.046 . 1 . . . A 11 PRO CB . 19205 1 110 . 1 1 11 11 PRO CG C 13 27.237 0.000 . 1 . . . A 11 PRO CG . 19205 1 111 . 1 1 11 11 PRO CD C 13 50.321 0.054 . 1 . . . A 11 PRO CD . 19205 1 112 . 1 1 12 12 THR H H 1 9.006 0.013 . 1 . . . A 12 THR H . 19205 1 113 . 1 1 12 12 THR HA H 1 4.512 0.003 . 1 . . . A 12 THR HA . 19205 1 114 . 1 1 12 12 THR HB H 1 3.909 0.011 . 1 . . . A 12 THR HB . 19205 1 115 . 1 1 12 12 THR HG21 H 1 1.333 0.000 . 1 . . . A 12 THR HG21 . 19205 1 116 . 1 1 12 12 THR HG22 H 1 1.333 0.000 . 1 . . . A 12 THR HG22 . 19205 1 117 . 1 1 12 12 THR HG23 H 1 1.333 0.000 . 1 . . . A 12 THR HG23 . 19205 1 118 . 1 1 12 12 THR C C 13 173.572 0.000 . 1 . . . A 12 THR C . 19205 1 119 . 1 1 12 12 THR CA C 13 62.099 0.037 . 1 . . . A 12 THR CA . 19205 1 120 . 1 1 12 12 THR CB C 13 71.060 0.032 . 1 . . . A 12 THR CB . 19205 1 121 . 1 1 12 12 THR CG2 C 13 21.903 0.000 . 1 . . . A 12 THR CG2 . 19205 1 122 . 1 1 12 12 THR N N 15 119.798 0.009 . 1 . . . A 12 THR N . 19205 1 123 . 1 1 13 13 SER H H 1 8.805 0.015 . 1 . . . A 13 SER H . 19205 1 124 . 1 1 13 13 SER HA H 1 4.539 0.000 . 1 . . . A 13 SER HA . 19205 1 125 . 1 1 13 13 SER HB2 H 1 3.744 0.000 . 2 . . . A 13 SER HB2 . 19205 1 126 . 1 1 13 13 SER HB3 H 1 3.695 0.000 . 2 . . . A 13 SER HB3 . 19205 1 127 . 1 1 13 13 SER C C 13 172.953 0.000 . 1 . . . A 13 SER C . 19205 1 128 . 1 1 13 13 SER CA C 13 58.421 0.055 . 1 . . . A 13 SER CA . 19205 1 129 . 1 1 13 13 SER CB C 13 63.844 0.069 . 1 . . . A 13 SER CB . 19205 1 130 . 1 1 13 13 SER N N 15 123.494 0.017 . 1 . . . A 13 SER N . 19205 1 131 . 1 1 14 14 CYS H H 1 8.265 0.016 . 1 . . . A 14 CYS H . 19205 1 132 . 1 1 14 14 CYS HA H 1 4.940 0.000 . 1 . . . A 14 CYS HA . 19205 1 133 . 1 1 14 14 CYS HB2 H 1 3.216 0.009 . 1 . . . A 14 CYS HB2 . 19205 1 134 . 1 1 14 14 CYS HB3 H 1 3.083 0.010 . 1 . . . A 14 CYS HB3 . 19205 1 135 . 1 1 14 14 CYS C C 13 172.746 0.000 . 1 . . . A 14 CYS C . 19205 1 136 . 1 1 14 14 CYS CA C 13 53.806 0.022 . 1 . . . A 14 CYS CA . 19205 1 137 . 1 1 14 14 CYS CB C 13 47.605 0.038 . 1 . . . A 14 CYS CB . 19205 1 138 . 1 1 14 14 CYS N N 15 116.548 0.007 . 1 . . . A 14 CYS N . 19205 1 139 . 1 1 15 15 SER H H 1 9.497 0.017 . 1 . . . A 15 SER H . 19205 1 140 . 1 1 15 15 SER HA H 1 4.531 0.000 . 1 . . . A 15 SER HA . 19205 1 141 . 1 1 15 15 SER HB2 H 1 3.848 0.000 . 2 . . . A 15 SER HB2 . 19205 1 142 . 1 1 15 15 SER HB3 H 1 3.800 0.000 . 2 . . . A 15 SER HB3 . 19205 1 143 . 1 1 15 15 SER C C 13 173.205 0.000 . 1 . . . A 15 SER C . 19205 1 144 . 1 1 15 15 SER CA C 13 58.826 0.002 . 1 . . . A 15 SER CA . 19205 1 145 . 1 1 15 15 SER CB C 13 65.097 0.094 . 1 . . . A 15 SER CB . 19205 1 146 . 1 1 15 15 SER N N 15 113.958 0.013 . 1 . . . A 15 SER N . 19205 1 147 . 1 1 16 16 GLN H H 1 8.049 0.015 . 1 . . . A 16 GLN H . 19205 1 148 . 1 1 16 16 GLN HA H 1 4.744 0.002 . 1 . . . A 16 GLN HA . 19205 1 149 . 1 1 16 16 GLN HB2 H 1 2.006 0.028 . 1 . . . A 16 GLN HB2 . 19205 1 150 . 1 1 16 16 GLN HB3 H 1 2.237 0.028 . 1 . . . A 16 GLN HB3 . 19205 1 151 . 1 1 16 16 GLN HG2 H 1 2.196 0.008 . 1 . . . A 16 GLN HG2 . 19205 1 152 . 1 1 16 16 GLN HG3 H 1 2.196 0.008 . 1 . . . A 16 GLN HG3 . 19205 1 153 . 1 1 16 16 GLN HE21 H 1 7.658 0.000 . 2 . . . A 16 GLN HE21 . 19205 1 154 . 1 1 16 16 GLN HE22 H 1 6.730 0.000 . 2 . . . A 16 GLN HE22 . 19205 1 155 . 1 1 16 16 GLN C C 13 176.335 0.000 . 1 . . . A 16 GLN C . 19205 1 156 . 1 1 16 16 GLN CA C 13 53.941 0.028 . 1 . . . A 16 GLN CA . 19205 1 157 . 1 1 16 16 GLN CB C 13 31.323 0.001 . 1 . . . A 16 GLN CB . 19205 1 158 . 1 1 16 16 GLN CG C 13 31.897 0.019 . 1 . . . A 16 GLN CG . 19205 1 159 . 1 1 16 16 GLN N N 15 118.516 0.015 . 1 . . . A 16 GLN N . 19205 1 160 . 1 1 16 16 GLN NE2 N 15 112.800 0.000 . 1 . . . A 16 GLN NE2 . 19205 1 161 . 1 1 17 17 ASP H H 1 9.208 0.016 . 1 . . . A 17 ASP H . 19205 1 162 . 1 1 17 17 ASP HA H 1 4.109 0.000 . 1 . . . A 17 ASP HA . 19205 1 163 . 1 1 17 17 ASP HB2 H 1 2.671 0.000 . 1 . . . A 17 ASP HB2 . 19205 1 164 . 1 1 17 17 ASP HB3 H 1 2.738 0.000 . 1 . . . A 17 ASP HB3 . 19205 1 165 . 1 1 17 17 ASP C C 13 178.349 0.000 . 1 . . . A 17 ASP C . 19205 1 166 . 1 1 17 17 ASP CA C 13 58.947 0.022 . 1 . . . A 17 ASP CA . 19205 1 167 . 1 1 17 17 ASP CB C 13 39.523 0.002 . 1 . . . A 17 ASP CB . 19205 1 168 . 1 1 17 17 ASP N N 15 124.190 0.016 . 1 . . . A 17 ASP N . 19205 1 169 . 1 1 18 18 SER H H 1 8.371 0.015 . 1 . . . A 18 SER H . 19205 1 170 . 1 1 18 18 SER HA H 1 4.228 0.005 . 1 . . . A 18 SER HA . 19205 1 171 . 1 1 18 18 SER HB2 H 1 4.090 0.009 . 2 . . . A 18 SER HB2 . 19205 1 172 . 1 1 18 18 SER HB3 H 1 3.793 0.009 . 2 . . . A 18 SER HB3 . 19205 1 173 . 1 1 18 18 SER C C 13 175.037 0.000 . 1 . . . A 18 SER C . 19205 1 174 . 1 1 18 18 SER CA C 13 60.093 0.060 . 1 . . . A 18 SER CA . 19205 1 175 . 1 1 18 18 SER CB C 13 62.134 0.043 . 1 . . . A 18 SER CB . 19205 1 176 . 1 1 18 18 SER N N 15 112.259 0.003 . 1 . . . A 18 SER N . 19205 1 177 . 1 1 19 19 ASP H H 1 7.697 0.013 . 1 . . . A 19 ASP H . 19205 1 178 . 1 1 19 19 ASP HA H 1 4.591 0.004 . 1 . . . A 19 ASP HA . 19205 1 179 . 1 1 19 19 ASP HB2 H 1 2.974 0.000 . 1 . . . A 19 ASP HB2 . 19205 1 180 . 1 1 19 19 ASP HB3 H 1 2.974 0.000 . 1 . . . A 19 ASP HB3 . 19205 1 181 . 1 1 19 19 ASP C C 13 175.958 0.000 . 1 . . . A 19 ASP C . 19205 1 182 . 1 1 19 19 ASP CA C 13 55.885 0.036 . 1 . . . A 19 ASP CA . 19205 1 183 . 1 1 19 19 ASP CB C 13 42.022 0.015 . 1 . . . A 19 ASP CB . 19205 1 184 . 1 1 19 19 ASP N N 15 120.750 0.008 . 1 . . . A 19 ASP N . 19205 1 185 . 1 1 20 20 CYS H H 1 7.947 0.013 . 1 . . . A 20 CYS H . 19205 1 186 . 1 1 20 20 CYS HA H 1 4.977 0.000 . 1 . . . A 20 CYS HA . 19205 1 187 . 1 1 20 20 CYS HB2 H 1 2.719 0.000 . 1 . . . A 20 CYS HB2 . 19205 1 188 . 1 1 20 20 CYS HB3 H 1 3.169 0.000 . 1 . . . A 20 CYS HB3 . 19205 1 189 . 1 1 20 20 CYS C C 13 174.152 0.000 . 1 . . . A 20 CYS C . 19205 1 190 . 1 1 20 20 CYS CA C 13 51.981 0.030 . 1 . . . A 20 CYS CA . 19205 1 191 . 1 1 20 20 CYS CB C 13 39.974 0.011 . 1 . . . A 20 CYS CB . 19205 1 192 . 1 1 20 20 CYS N N 15 118.125 0.008 . 1 . . . A 20 CYS N . 19205 1 193 . 1 1 21 21 LEU H H 1 8.522 0.015 . 1 . . . A 21 LEU H . 19205 1 194 . 1 1 21 21 LEU HA H 1 4.167 0.006 . 1 . . . A 21 LEU HA . 19205 1 195 . 1 1 21 21 LEU HB2 H 1 1.570 0.000 . 1 . . . A 21 LEU HB2 . 19205 1 196 . 1 1 21 21 LEU HB3 H 1 1.470 0.000 . 1 . . . A 21 LEU HB3 . 19205 1 197 . 1 1 21 21 LEU HG H 1 1.730 0.000 . 1 . . . A 21 LEU HG . 19205 1 198 . 1 1 21 21 LEU HD11 H 1 0.879 0.024 . 2 . . . A 21 LEU HD11 . 19205 1 199 . 1 1 21 21 LEU HD12 H 1 0.879 0.024 . 2 . . . A 21 LEU HD12 . 19205 1 200 . 1 1 21 21 LEU HD13 H 1 0.879 0.024 . 2 . . . A 21 LEU HD13 . 19205 1 201 . 1 1 21 21 LEU HD21 H 1 0.863 0.024 . 2 . . . A 21 LEU HD21 . 19205 1 202 . 1 1 21 21 LEU HD22 H 1 0.863 0.024 . 2 . . . A 21 LEU HD22 . 19205 1 203 . 1 1 21 21 LEU HD23 H 1 0.863 0.024 . 2 . . . A 21 LEU HD23 . 19205 1 204 . 1 1 21 21 LEU C C 13 176.589 0.000 . 1 . . . A 21 LEU C . 19205 1 205 . 1 1 21 21 LEU CA C 13 54.886 0.039 . 1 . . . A 21 LEU CA . 19205 1 206 . 1 1 21 21 LEU CB C 13 42.923 0.013 . 1 . . . A 21 LEU CB . 19205 1 207 . 1 1 21 21 LEU CG C 13 26.824 0.039 . 1 . . . A 21 LEU CG . 19205 1 208 . 1 1 21 21 LEU CD1 C 13 25.465 0.030 . 1 . . . A 21 LEU CD1 . 19205 1 209 . 1 1 21 21 LEU CD2 C 13 22.782 0.003 . 1 . . . A 21 LEU CD2 . 19205 1 210 . 1 1 21 21 LEU N N 15 121.658 0.011 . 1 . . . A 21 LEU N . 19205 1 211 . 1 1 22 22 ALA H H 1 8.104 0.014 . 1 . . . A 22 ALA H . 19205 1 212 . 1 1 22 22 ALA HA H 1 4.072 0.005 . 1 . . . A 22 ALA HA . 19205 1 213 . 1 1 22 22 ALA HB1 H 1 1.349 0.020 . 1 . . . A 22 ALA HB1 . 19205 1 214 . 1 1 22 22 ALA HB2 H 1 1.349 0.020 . 1 . . . A 22 ALA HB2 . 19205 1 215 . 1 1 22 22 ALA HB3 H 1 1.349 0.020 . 1 . . . A 22 ALA HB3 . 19205 1 216 . 1 1 22 22 ALA C C 13 178.382 0.000 . 1 . . . A 22 ALA C . 19205 1 217 . 1 1 22 22 ALA CA C 13 53.965 0.033 . 1 . . . A 22 ALA CA . 19205 1 218 . 1 1 22 22 ALA CB C 13 17.944 0.070 . 1 . . . A 22 ALA CB . 19205 1 219 . 1 1 22 22 ALA N N 15 121.907 0.007 . 1 . . . A 22 ALA N . 19205 1 220 . 1 1 23 23 GLY H H 1 8.644 0.015 . 1 . . . A 23 GLY H . 19205 1 221 . 1 1 23 23 GLY HA2 H 1 4.429 0.003 . 2 . . . A 23 GLY HA2 . 19205 1 222 . 1 1 23 23 GLY HA3 H 1 3.533 0.004 . 2 . . . A 23 GLY HA3 . 19205 1 223 . 1 1 23 23 GLY C C 13 174.553 0.000 . 1 . . . A 23 GLY C . 19205 1 224 . 1 1 23 23 GLY CA C 13 44.621 0.021 . 1 . . . A 23 GLY CA . 19205 1 225 . 1 1 23 23 GLY N N 15 110.790 0.032 . 1 . . . A 23 GLY N . 19205 1 226 . 1 1 24 24 CYS H H 1 8.491 0.015 . 1 . . . A 24 CYS H . 19205 1 227 . 1 1 24 24 CYS HA H 1 4.850 0.000 . 1 . . . A 24 CYS HA . 19205 1 228 . 1 1 24 24 CYS HB2 H 1 3.581 0.000 . 1 . . . A 24 CYS HB2 . 19205 1 229 . 1 1 24 24 CYS HB3 H 1 3.061 0.017 . 1 . . . A 24 CYS HB3 . 19205 1 230 . 1 1 24 24 CYS C C 13 172.768 0.000 . 1 . . . A 24 CYS C . 19205 1 231 . 1 1 24 24 CYS CA C 13 54.902 0.000 . 1 . . . A 24 CYS CA . 19205 1 232 . 1 1 24 24 CYS CB C 13 46.168 0.022 . 1 . . . A 24 CYS CB . 19205 1 233 . 1 1 24 24 CYS N N 15 119.431 0.006 . 1 . . . A 24 CYS N . 19205 1 234 . 1 1 25 25 VAL H H 1 9.324 0.018 . 1 . . . A 25 VAL H . 19205 1 235 . 1 1 25 25 VAL HA H 1 4.367 0.005 . 1 . . . A 25 VAL HA . 19205 1 236 . 1 1 25 25 VAL HB H 1 2.105 0.000 . 1 . . . A 25 VAL HB . 19205 1 237 . 1 1 25 25 VAL HG11 H 1 0.771 0.000 . 2 . . . A 25 VAL HG11 . 19205 1 238 . 1 1 25 25 VAL HG12 H 1 0.771 0.000 . 2 . . . A 25 VAL HG12 . 19205 1 239 . 1 1 25 25 VAL HG13 H 1 0.771 0.000 . 2 . . . A 25 VAL HG13 . 19205 1 240 . 1 1 25 25 VAL HG21 H 1 0.726 0.000 . 2 . . . A 25 VAL HG21 . 19205 1 241 . 1 1 25 25 VAL HG22 H 1 0.726 0.000 . 2 . . . A 25 VAL HG22 . 19205 1 242 . 1 1 25 25 VAL HG23 H 1 0.726 0.000 . 2 . . . A 25 VAL HG23 . 19205 1 243 . 1 1 25 25 VAL C C 13 175.161 0.000 . 1 . . . A 25 VAL C . 19205 1 244 . 1 1 25 25 VAL CA C 13 59.327 0.039 . 1 . . . A 25 VAL CA . 19205 1 245 . 1 1 25 25 VAL CB C 13 35.035 0.013 . 1 . . . A 25 VAL CB . 19205 1 246 . 1 1 25 25 VAL CG1 C 13 21.585 0.001 . 1 . . . A 25 VAL CG1 . 19205 1 247 . 1 1 25 25 VAL CG2 C 13 18.605 0.000 . 1 . . . A 25 VAL CG2 . 19205 1 248 . 1 1 25 25 VAL N N 15 115.469 0.031 . 1 . . . A 25 VAL N . 19205 1 249 . 1 1 26 26 CYS H H 1 9.346 0.015 . 1 . . . A 26 CYS H . 19205 1 250 . 1 1 26 26 CYS HA H 1 4.810 0.001 . 1 . . . A 26 CYS HA . 19205 1 251 . 1 1 26 26 CYS HB2 H 1 2.411 0.000 . 1 . . . A 26 CYS HB2 . 19205 1 252 . 1 1 26 26 CYS HB3 H 1 2.826 0.000 . 1 . . . A 26 CYS HB3 . 19205 1 253 . 1 1 26 26 CYS C C 13 174.891 0.000 . 1 . . . A 26 CYS C . 19205 1 254 . 1 1 26 26 CYS CA C 13 55.199 0.017 . 1 . . . A 26 CYS CA . 19205 1 255 . 1 1 26 26 CYS CB C 13 38.260 0.012 . 1 . . . A 26 CYS CB . 19205 1 256 . 1 1 26 26 CYS N N 15 123.350 0.009 . 1 . . . A 26 CYS N . 19205 1 257 . 1 1 27 27 GLY H H 1 8.259 0.017 . 1 . . . A 27 GLY H . 19205 1 258 . 1 1 27 27 GLY HA2 H 1 4.350 0.000 . 1 . . . A 27 GLY HA2 . 19205 1 259 . 1 1 27 27 GLY HA3 H 1 4.129 0.000 . 1 . . . A 27 GLY HA3 . 19205 1 260 . 1 1 27 27 GLY CA C 13 45.458 0.020 . 1 . . . A 27 GLY CA . 19205 1 261 . 1 1 27 27 GLY N N 15 117.742 0.013 . 1 . . . A 27 GLY N . 19205 1 262 . 1 1 28 28 PRO HA H 1 4.370 0.006 . 1 . . . A 28 PRO HA . 19205 1 263 . 1 1 28 28 PRO HB2 H 1 2.330 0.000 . 2 . . . A 28 PRO HB2 . 19205 1 264 . 1 1 28 28 PRO HB3 H 1 1.976 0.000 . 2 . . . A 28 PRO HB3 . 19205 1 265 . 1 1 28 28 PRO HG2 H 1 2.004 0.000 . 1 . . . A 28 PRO HG2 . 19205 1 266 . 1 1 28 28 PRO HG3 H 1 2.052 0.000 . 1 . . . A 28 PRO HG3 . 19205 1 267 . 1 1 28 28 PRO HD2 H 1 3.770 0.000 . 2 . . . A 28 PRO HD2 . 19205 1 268 . 1 1 28 28 PRO HD3 H 1 3.677 0.000 . 2 . . . A 28 PRO HD3 . 19205 1 269 . 1 1 28 28 PRO C C 13 176.720 0.000 . 1 . . . A 28 PRO C . 19205 1 270 . 1 1 28 28 PRO CA C 13 64.486 0.059 . 1 . . . A 28 PRO CA . 19205 1 271 . 1 1 28 28 PRO CB C 13 31.553 0.061 . 1 . . . A 28 PRO CB . 19205 1 272 . 1 1 28 28 PRO CG C 13 27.161 0.020 . 1 . . . A 28 PRO CG . 19205 1 273 . 1 1 28 28 PRO CD C 13 49.907 0.051 . 1 . . . A 28 PRO CD . 19205 1 274 . 1 1 29 29 ASN H H 1 8.061 0.013 . 1 . . . A 29 ASN H . 19205 1 275 . 1 1 29 29 ASN HA H 1 4.649 0.005 . 1 . . . A 29 ASN HA . 19205 1 276 . 1 1 29 29 ASN HB2 H 1 3.131 0.013 . 2 . . . A 29 ASN HB2 . 19205 1 277 . 1 1 29 29 ASN HB3 H 1 2.970 0.018 . 2 . . . A 29 ASN HB3 . 19205 1 278 . 1 1 29 29 ASN HD21 H 1 7.729 0.000 . 1 . . . A 29 ASN HD21 . 19205 1 279 . 1 1 29 29 ASN HD22 H 1 7.035 0.000 . 1 . . . A 29 ASN HD22 . 19205 1 280 . 1 1 29 29 ASN C C 13 175.490 0.000 . 1 . . . A 29 ASN C . 19205 1 281 . 1 1 29 29 ASN CA C 13 52.335 0.001 . 1 . . . A 29 ASN CA . 19205 1 282 . 1 1 29 29 ASN CB C 13 37.566 0.030 . 1 . . . A 29 ASN CB . 19205 1 283 . 1 1 29 29 ASN N N 15 114.300 0.007 . 1 . . . A 29 ASN N . 19205 1 284 . 1 1 29 29 ASN ND2 N 15 111.525 0.000 . 1 . . . A 29 ASN ND2 . 19205 1 285 . 1 1 30 30 GLY H H 1 8.294 0.015 . 1 . . . A 30 GLY H . 19205 1 286 . 1 1 30 30 GLY HA2 H 1 3.796 0.000 . 2 . . . A 30 GLY HA2 . 19205 1 287 . 1 1 30 30 GLY HA3 H 1 3.572 0.008 . 2 . . . A 30 GLY HA3 . 19205 1 288 . 1 1 30 30 GLY C C 13 173.758 0.000 . 1 . . . A 30 GLY C . 19205 1 289 . 1 1 30 30 GLY CA C 13 46.312 0.022 . 1 . . . A 30 GLY CA . 19205 1 290 . 1 1 30 30 GLY N N 15 107.086 0.010 . 1 . . . A 30 GLY N . 19205 1 291 . 1 1 31 31 PHE H H 1 7.167 0.013 . 1 . . . A 31 PHE H . 19205 1 292 . 1 1 31 31 PHE HA H 1 5.350 0.002 . 1 . . . A 31 PHE HA . 19205 1 293 . 1 1 31 31 PHE HB2 H 1 3.038 0.000 . 1 . . . A 31 PHE HB2 . 19205 1 294 . 1 1 31 31 PHE HB3 H 1 2.612 0.000 . 1 . . . A 31 PHE HB3 . 19205 1 295 . 1 1 31 31 PHE HD1 H 1 6.890 0.000 . 1 . . . A 31 PHE HD1 . 19205 1 296 . 1 1 31 31 PHE HD2 H 1 6.890 0.000 . 1 . . . A 31 PHE HD2 . 19205 1 297 . 1 1 31 31 PHE HE1 H 1 7.228 0.000 . 1 . . . A 31 PHE HE1 . 19205 1 298 . 1 1 31 31 PHE HE2 H 1 7.228 0.000 . 1 . . . A 31 PHE HE2 . 19205 1 299 . 1 1 31 31 PHE HZ H 1 7.299 0.000 . 1 . . . A 31 PHE HZ . 19205 1 300 . 1 1 31 31 PHE C C 13 176.773 0.000 . 1 . . . A 31 PHE C . 19205 1 301 . 1 1 31 31 PHE CA C 13 56.410 0.020 . 1 . . . A 31 PHE CA . 19205 1 302 . 1 1 31 31 PHE CB C 13 42.474 0.013 . 1 . . . A 31 PHE CB . 19205 1 303 . 1 1 31 31 PHE CD1 C 13 130.000 0.000 . 1 . . . A 31 PHE CD1 . 19205 1 304 . 1 1 31 31 PHE CD2 C 13 130.000 0.000 . 1 . . . A 31 PHE CD2 . 19205 1 305 . 1 1 31 31 PHE CE1 C 13 128.900 0.000 . 1 . . . A 31 PHE CE1 . 19205 1 306 . 1 1 31 31 PHE CE2 C 13 127.600 0.000 . 1 . . . A 31 PHE CE2 . 19205 1 307 . 1 1 31 31 PHE CZ C 13 128.583 0.000 . 1 . . . A 31 PHE CZ . 19205 1 308 . 1 1 31 31 PHE N N 15 115.129 0.015 . 1 . . . A 31 PHE N . 19205 1 309 . 1 1 32 32 CYS H H 1 8.708 0.017 . 1 . . . A 32 CYS H . 19205 1 310 . 1 1 32 32 CYS HA H 1 5.099 0.000 . 1 . . . A 32 CYS HA . 19205 1 311 . 1 1 32 32 CYS HB2 H 1 2.853 0.000 . 1 . . . A 32 CYS HB2 . 19205 1 312 . 1 1 32 32 CYS HB3 H 1 2.853 0.000 . 1 . . . A 32 CYS HB3 . 19205 1 313 . 1 1 32 32 CYS C C 13 175.875 0.000 . 1 . . . A 32 CYS C . 19205 1 314 . 1 1 32 32 CYS CA C 13 55.430 0.069 . 1 . . . A 32 CYS CA . 19205 1 315 . 1 1 32 32 CYS CB C 13 42.087 0.008 . 1 . . . A 32 CYS CB . 19205 1 316 . 1 1 32 32 CYS N N 15 123.123 0.007 . 1 . . . A 32 CYS N . 19205 1 317 . 1 1 33 33 GLY H H 1 9.172 0.017 . 1 . . . A 33 GLY H . 19205 1 318 . 1 1 33 33 GLY HA2 H 1 3.999 0.000 . 2 . . . A 33 GLY HA2 . 19205 1 319 . 1 1 33 33 GLY HA3 H 1 3.823 0.000 . 2 . . . A 33 GLY HA3 . 19205 1 320 . 1 1 33 33 GLY CA C 13 47.893 0.004 . 1 . . . A 33 GLY CA . 19205 1 321 . 1 1 33 33 GLY N N 15 117.147 0.013 . 1 . . . A 33 GLY N . 19205 1 stop_ save_