################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5817 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 HNCA . . . 5817 1 2 HNCOCA . . . 5817 1 3 '13C HSQC' . . . 5817 1 4 '3D 15N-separated TOCSY' . . . 5817 1 5 '2D TOCSY' . . . 5817 1 6 15N-HSQC . . . 5817 1 7 15N-HMQC-J . . . 5817 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.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 GLU N N 15 123.670 0.015 . 1 . . . . . . . . . 5817 1 2 . 1 1 1 1 GLU H H 1 8.950 0.015 . 1 . . . . . . . . . 5817 1 3 . 1 1 1 1 GLU HA H 1 4.048 0.015 . 1 . . . . . . . . . 5817 1 4 . 1 1 1 1 GLU CB C 13 28.680 1.5 . 1 . . . . . . . . . 5817 1 5 . 1 1 1 1 GLU HB2 H 1 2.083 0.015 . 2 . . . . . . . . . 5817 1 6 . 1 1 1 1 GLU CG C 13 35.000 1.5 . 1 . . . . . . . . . 5817 1 7 . 1 1 1 1 GLU HG2 H 1 2.360 0.015 . 2 . . . . . . . . . 5817 1 8 . 1 1 2 2 GLU N N 15 123.835 0.015 . 1 . . . . . . . . . 5817 1 9 . 1 1 2 2 GLU H H 1 8.933 0.015 . 1 . . . . . . . . . 5817 1 10 . 1 1 2 2 GLU CA C 13 56.728 1.5 . 1 . . . . . . . . . 5817 1 11 . 1 1 2 2 GLU HA H 1 4.354 0.015 . 1 . . . . . . . . . 5817 1 12 . 1 1 2 2 GLU CB C 13 31.147 1.5 . 1 . . . . . . . . . 5817 1 13 . 1 1 2 2 GLU HB3 H 1 2.083 0.015 . 2 . . . . . . . . . 5817 1 14 . 1 1 2 2 GLU HB2 H 1 1.921 0.015 . 2 . . . . . . . . . 5817 1 15 . 1 1 2 2 GLU HG2 H 1 2.297 0.015 . 2 . . . . . . . . . 5817 1 16 . 1 1 3 3 ALA N N 15 125.267 0.015 . 1 . . . . . . . . . 5817 1 17 . 1 1 3 3 ALA H H 1 8.552 0.015 . 1 . . . . . . . . . 5817 1 18 . 1 1 3 3 ALA CA C 13 51.500 1.5 . 1 . . . . . . . . . 5817 1 19 . 1 1 3 3 ALA HA H 1 4.383 0.015 . 1 . . . . . . . . . 5817 1 20 . 1 1 3 3 ALA CB C 13 20.400 1.5 . 1 . . . . . . . . . 5817 1 21 . 1 1 3 3 ALA HB1 H 1 1.330 0.015 . 1 . . . . . . . . . 5817 1 22 . 1 1 3 3 ALA HB2 H 1 1.330 0.015 . 1 . . . . . . . . . 5817 1 23 . 1 1 3 3 ALA HB3 H 1 1.330 0.015 . 1 . . . . . . . . . 5817 1 24 . 1 1 4 4 CYS N N 15 120.312 0.015 . 1 . . . . . . . . . 5817 1 25 . 1 1 4 4 CYS H H 1 8.638 0.015 . 1 . . . . . . . . . 5817 1 26 . 1 1 4 4 CYS CA C 13 56.000 1.5 . 1 . . . . . . . . . 5817 1 27 . 1 1 4 4 CYS HA H 1 4.290 0.015 . 1 . . . . . . . . . 5817 1 28 . 1 1 4 4 CYS CB C 13 42.000 1.5 . 1 . . . . . . . . . 5817 1 29 . 1 1 4 4 CYS HB3 H 1 3.045 0.015 . 2 . . . . . . . . . 5817 1 30 . 1 1 4 4 CYS HB2 H 1 3.125 0.015 . 2 . . . . . . . . . 5817 1 31 . 1 1 5 5 GLU N N 15 129.841 0.015 . 1 . . . . . . . . . 5817 1 32 . 1 1 5 5 GLU H H 1 9.407 0.015 . 1 . . . . . . . . . 5817 1 33 . 1 1 5 5 GLU CA C 13 57.500 1.5 . 1 . . . . . . . . . 5817 1 34 . 1 1 5 5 GLU HA H 1 4.274 0.015 . 1 . . . . . . . . . 5817 1 35 . 1 1 5 5 GLU CB C 13 29.850 1.5 . 1 . . . . . . . . . 5817 1 36 . 1 1 5 5 GLU HB3 H 1 2.230 0.015 . 2 . . . . . . . . . 5817 1 37 . 1 1 5 5 GLU HB2 H 1 1.905 0.015 . 2 . . . . . . . . . 5817 1 38 . 1 1 5 5 GLU CG C 13 36.200 1.5 . 1 . . . . . . . . . 5817 1 39 . 1 1 5 5 GLU HG3 H 1 2.230 0.015 . 2 . . . . . . . . . 5817 1 40 . 1 1 5 5 GLU HG2 H 1 2.328 0.015 . 2 . . . . . . . . . 5817 1 41 . 1 1 6 6 LEU N N 15 121.456 0.015 . 1 . . . . . . . . . 5817 1 42 . 1 1 6 6 LEU H H 1 7.139 0.015 . 1 . . . . . . . . . 5817 1 43 . 1 1 6 6 LEU CA C 13 51.800 1.5 . 1 . . . . . . . . . 5817 1 44 . 1 1 6 6 LEU HA H 1 4.971 0.015 . 1 . . . . . . . . . 5817 1 45 . 1 1 6 6 LEU CB C 13 42.700 1.5 . 1 . . . . . . . . . 5817 1 46 . 1 1 6 6 LEU HB3 H 1 1.953 0.015 . 2 . . . . . . . . . 5817 1 47 . 1 1 6 6 LEU HB2 H 1 1.533 0.015 . 2 . . . . . . . . . 5817 1 48 . 1 1 6 6 LEU CG C 13 25.700 1.5 . 1 . . . . . . . . . 5817 1 49 . 1 1 6 6 LEU HG H 1 1.532 0.015 . 1 . . . . . . . . . 5817 1 50 . 1 1 6 6 LEU CD1 C 13 24.000 1.5 . 1 . . . . . . . . . 5817 1 51 . 1 1 6 6 LEU HD11 H 1 0.863 0.015 . 2 . . . . . . . . . 5817 1 52 . 1 1 6 6 LEU HD12 H 1 0.863 0.015 . 2 . . . . . . . . . 5817 1 53 . 1 1 6 6 LEU HD13 H 1 0.863 0.015 . 2 . . . . . . . . . 5817 1 54 . 1 1 6 6 LEU CD2 C 13 26.000 1.5 . 1 . . . . . . . . . 5817 1 55 . 1 1 7 7 PRO CA C 13 64.700 1.5 . 1 . . . . . . . . . 5817 1 56 . 1 1 7 7 PRO HA H 1 4.325 0.015 . 1 . . . . . . . . . 5817 1 57 . 1 1 7 7 PRO CB C 13 32.000 1.5 . 1 . . . . . . . . . 5817 1 58 . 1 1 7 7 PRO HB3 H 1 2.087 0.015 . 2 . . . . . . . . . 5817 1 59 . 1 1 7 7 PRO HB2 H 1 2.377 0.015 . 2 . . . . . . . . . 5817 1 60 . 1 1 7 7 PRO CG C 13 27.000 1.5 . 1 . . . . . . . . . 5817 1 61 . 1 1 7 7 PRO HG3 H 1 2.110 0.015 . 2 . . . . . . . . . 5817 1 62 . 1 1 7 7 PRO HG2 H 1 2.020 0.015 . 2 . . . . . . . . . 5817 1 63 . 1 1 7 7 PRO CD C 13 55.860 1.5 . 1 . . . . . . . . . 5817 1 64 . 1 1 7 7 PRO HD2 H 1 4.023 0.015 . 2 . . . . . . . . . 5817 1 65 . 1 1 8 8 GLU N N 15 118.025 0.015 . 1 . . . . . . . . . 5817 1 66 . 1 1 8 8 GLU H H 1 10.090 0.015 . 1 . . . . . . . . . 5817 1 67 . 1 1 8 8 GLU CA C 13 58.100 1.5 . 1 . . . . . . . . . 5817 1 68 . 1 1 8 8 GLU HA H 1 4.313 0.015 . 1 . . . . . . . . . 5817 1 69 . 1 1 8 8 GLU CB C 13 28.700 1.5 . 1 . . . . . . . . . 5817 1 70 . 1 1 8 8 GLU HB2 H 1 2.082 0.015 . 2 . . . . . . . . . 5817 1 71 . 1 1 8 8 GLU HG2 H 1 2.140 0.015 . 2 . . . . . . . . . 5817 1 72 . 1 1 9 9 CYS N N 15 118.025 0.015 . 1 . . . . . . . . . 5817 1 73 . 1 1 9 9 CYS H H 1 7.821 0.015 . 1 . . . . . . . . . 5817 1 74 . 1 1 9 9 CYS CA C 13 56.600 1.5 . 1 . . . . . . . . . 5817 1 75 . 1 1 9 9 CYS HA H 1 4.512 0.015 . 1 . . . . . . . . . 5817 1 76 . 1 1 9 9 CYS CB C 13 36.700 1.5 . 1 . . . . . . . . . 5817 1 77 . 1 1 9 9 CYS HB3 H 1 3.410 0.015 . 2 . . . . . . . . . 5817 1 78 . 1 1 9 9 CYS HB2 H 1 3.085 0.015 . 2 . . . . . . . . . 5817 1 79 . 1 1 10 10 GLN N N 15 123.362 0.015 . 1 . . . . . . . . . 5817 1 80 . 1 1 10 10 GLN H H 1 8.108 0.015 . 1 . . . . . . . . . 5817 1 81 . 1 1 10 10 GLN CA C 13 59.800 1.5 . 1 . . . . . . . . . 5817 1 82 . 1 1 10 10 GLN HA H 1 4.138 0.015 . 1 . . . . . . . . . 5817 1 83 . 1 1 10 10 GLN CB C 13 28.100 1.5 . 1 . . . . . . . . . 5817 1 84 . 1 1 10 10 GLN HB2 H 1 2.189 0.015 . 2 . . . . . . . . . 5817 1 85 . 1 1 10 10 GLN CG C 13 33.400 1.5 . 1 . . . . . . . . . 5817 1 86 . 1 1 10 10 GLN HG3 H 1 2.455 0.015 . 2 . . . . . . . . . 5817 1 87 . 1 1 10 10 GLN HG2 H 1 2.464 0.015 . 2 . . . . . . . . . 5817 1 88 . 1 1 10 10 GLN NE2 N 15 113.070 0.015 . 1 . . . . . . . . . 5817 1 89 . 1 1 10 10 GLN HE21 H 1 7.701 0.015 . 2 . . . . . . . . . 5817 1 90 . 1 1 10 10 GLN HE22 H 1 7.000 0.015 . 2 . . . . . . . . . 5817 1 91 . 1 1 11 11 GLU N N 15 117.263 0.015 . 1 . . . . . . . . . 5817 1 92 . 1 1 11 11 GLU H H 1 8.285 0.015 . 1 . . . . . . . . . 5817 1 93 . 1 1 11 11 GLU CA C 13 57.500 1.5 . 1 . . . . . . . . . 5817 1 94 . 1 1 11 11 GLU HA H 1 4.269 0.015 . 1 . . . . . . . . . 5817 1 95 . 1 1 11 11 GLU CB C 13 30.000 1.5 . 1 . . . . . . . . . 5817 1 96 . 1 1 11 11 GLU HB2 H 1 2.084 0.015 . 2 . . . . . . . . . 5817 1 97 . 1 1 11 11 GLU CG C 13 36.100 1.5 . 1 . . . . . . . . . 5817 1 98 . 1 1 11 11 GLU HG3 H 1 2.084 0.015 . 2 . . . . . . . . . 5817 1 99 . 1 1 11 11 GLU HG2 H 1 2.350 0.015 . 2 . . . . . . . . . 5817 1 100 . 1 1 12 12 ASP N N 15 118.025 0.015 . 1 . . . . . . . . . 5817 1 101 . 1 1 12 12 ASP H H 1 7.517 0.015 . 1 . . . . . . . . . 5817 1 102 . 1 1 12 12 ASP CA C 13 53.600 1.5 . 1 . . . . . . . . . 5817 1 103 . 1 1 12 12 ASP HA H 1 4.452 0.015 . 1 . . . . . . . . . 5817 1 104 . 1 1 12 12 ASP CB C 13 43.400 1.5 . 1 . . . . . . . . . 5817 1 105 . 1 1 12 12 ASP HB3 H 1 2.672 0.015 . 2 . . . . . . . . . 5817 1 106 . 1 1 12 12 ASP HB2 H 1 2.743 0.015 . 2 . . . . . . . . . 5817 1 107 . 1 1 13 13 ALA N N 15 125.649 0.015 . 1 . . . . . . . . . 5817 1 108 . 1 1 13 13 ALA H H 1 7.332 0.015 . 1 . . . . . . . . . 5817 1 109 . 1 1 13 13 ALA CA C 13 53.600 1.5 . 1 . . . . . . . . . 5817 1 110 . 1 1 13 13 ALA HA H 1 4.135 0.015 . 1 . . . . . . . . . 5817 1 111 . 1 1 13 13 ALA CB C 13 18.500 1.5 . 1 . . . . . . . . . 5817 1 112 . 1 1 13 13 ALA HB1 H 1 1.456 0.015 . 1 . . . . . . . . . 5817 1 113 . 1 1 13 13 ALA HB2 H 1 1.456 0.015 . 1 . . . . . . . . . 5817 1 114 . 1 1 13 13 ALA HB3 H 1 1.456 0.015 . 1 . . . . . . . . . 5817 1 115 . 1 1 14 14 GLY N N 15 114.595 0.015 . 1 . . . . . . . . . 5817 1 116 . 1 1 14 14 GLY H H 1 7.651 0.015 . 1 . . . . . . . . . 5817 1 117 . 1 1 14 14 GLY CA C 13 47.500 1.5 . 1 . . . . . . . . . 5817 1 118 . 1 1 14 14 GLY HA3 H 1 4.065 0.015 . 2 . . . . . . . . . 5817 1 119 . 1 1 14 14 GLY HA2 H 1 4.151 0.015 . 2 . . . . . . . . . 5817 1 120 . 1 1 15 15 ASN N N 15 121.456 0.015 . 1 . . . . . . . . . 5817 1 121 . 1 1 15 15 ASN H H 1 9.038 0.015 . 1 . . . . . . . . . 5817 1 122 . 1 1 15 15 ASN CA C 13 51.400 1.5 . 1 . . . . . . . . . 5817 1 123 . 1 1 15 15 ASN HA H 1 4.752 0.015 . 1 . . . . . . . . . 5817 1 124 . 1 1 15 15 ASN CB C 13 38.000 1.5 . 1 . . . . . . . . . 5817 1 125 . 1 1 15 15 ASN HB3 H 1 2.682 0.015 . 2 . . . . . . . . . 5817 1 126 . 1 1 15 15 ASN HB2 H 1 3.337 0.015 . 2 . . . . . . . . . 5817 1 127 . 1 1 15 15 ASN ND2 N 15 113.833 0.015 . 1 . . . . . . . . . 5817 1 128 . 1 1 15 15 ASN HD21 H 1 8.230 0.015 . 2 . . . . . . . . . 5817 1 129 . 1 1 15 15 ASN HD22 H 1 6.673 0.015 . 2 . . . . . . . . . 5817 1 130 . 1 1 16 16 LYS N N 15 112.308 0.015 . 1 . . . . . . . . . 5817 1 131 . 1 1 16 16 LYS H H 1 8.746 0.015 . 1 . . . . . . . . . 5817 1 132 . 1 1 16 16 LYS CA C 13 57.700 1.5 . 1 . . . . . . . . . 5817 1 133 . 1 1 16 16 LYS HA H 1 3.743 0.015 . 1 . . . . . . . . . 5817 1 134 . 1 1 16 16 LYS CB C 13 28.800 1.5 . 1 . . . . . . . . . 5817 1 135 . 1 1 16 16 LYS HB3 H 1 2.210 0.015 . 2 . . . . . . . . . 5817 1 136 . 1 1 16 16 LYS HB2 H 1 2.010 0.015 . 2 . . . . . . . . . 5817 1 137 . 1 1 16 16 LYS CG C 13 24.500 1.5 . 1 . . . . . . . . . 5817 1 138 . 1 1 16 16 LYS HG3 H 1 1.303 0.015 . 2 . . . . . . . . . 5817 1 139 . 1 1 16 16 LYS HG2 H 1 1.422 0.015 . 2 . . . . . . . . . 5817 1 140 . 1 1 16 16 LYS HD2 H 1 1.630 0.015 . 2 . . . . . . . . . 5817 1 141 . 1 1 16 16 LYS CE C 13 41.740 1.5 . 1 . . . . . . . . . 5817 1 142 . 1 1 16 16 LYS HE2 H 1 2.989 0.015 . 2 . . . . . . . . . 5817 1 143 . 1 1 17 17 VAL N N 15 119.169 0.015 . 1 . . . . . . . . . 5817 1 144 . 1 1 17 17 VAL H H 1 7.585 0.015 . 1 . . . . . . . . . 5817 1 145 . 1 1 17 17 VAL CA C 13 61.500 1.5 . 1 . . . . . . . . . 5817 1 146 . 1 1 17 17 VAL HA H 1 4.154 0.015 . 1 . . . . . . . . . 5817 1 147 . 1 1 17 17 VAL CB C 13 33.700 1.5 . 1 . . . . . . . . . 5817 1 148 . 1 1 17 17 VAL HB H 1 1.970 0.015 . 1 . . . . . . . . . 5817 1 149 . 1 1 17 17 VAL CG2 C 13 20.400 1.5 . 1 . . . . . . . . . 5817 1 150 . 1 1 17 17 VAL CG1 C 13 21.000 1.5 . 1 . . . . . . . . . 5817 1 151 . 1 1 17 17 VAL HG11 H 1 0.824 0.015 . 2 . . . . . . . . . 5817 1 152 . 1 1 17 17 VAL HG12 H 1 0.824 0.015 . 2 . . . . . . . . . 5817 1 153 . 1 1 17 17 VAL HG13 H 1 0.824 0.015 . 2 . . . . . . . . . 5817 1 154 . 1 1 18 18 CYS N N 15 130.604 0.015 . 1 . . . . . . . . . 5817 1 155 . 1 1 18 18 CYS H H 1 9.615 0.015 . 1 . . . . . . . . . 5817 1 156 . 1 1 18 18 CYS CA C 13 56.500 1.5 . 1 . . . . . . . . . 5817 1 157 . 1 1 18 18 CYS HA H 1 4.654 0.015 . 1 . . . . . . . . . 5817 1 158 . 1 1 18 18 CYS CB C 13 39.500 1.5 . 1 . . . . . . . . . 5817 1 159 . 1 1 18 18 CYS HB3 H 1 3.200 0.015 . 2 . . . . . . . . . 5817 1 160 . 1 1 18 18 CYS HB2 H 1 2.832 0.015 . 2 . . . . . . . . . 5817 1 161 . 1 1 19 19 SER N N 15 132.128 0.015 . 1 . . . . . . . . . 5817 1 162 . 1 1 19 19 SER H H 1 9.259 0.015 . 1 . . . . . . . . . 5817 1 163 . 1 1 19 19 SER CA C 13 56.300 1.5 . 1 . . . . . . . . . 5817 1 164 . 1 1 19 19 SER HA H 1 4.668 0.015 . 1 . . . . . . . . . 5817 1 165 . 1 1 19 19 SER CB C 13 62.430 1.5 . 1 . . . . . . . . . 5817 1 166 . 1 1 19 19 SER HB2 H 1 3.517 0.015 . 2 . . . . . . . . . 5817 1 167 . 1 1 20 20 LEU N N 15 127.935 0.015 . 1 . . . . . . . . . 5817 1 168 . 1 1 20 20 LEU H H 1 8.973 0.015 . 1 . . . . . . . . . 5817 1 169 . 1 1 20 20 LEU CA C 13 58.400 1.5 . 1 . . . . . . . . . 5817 1 170 . 1 1 20 20 LEU HA H 1 3.966 0.015 . 1 . . . . . . . . . 5817 1 171 . 1 1 20 20 LEU CB C 13 41.800 1.5 . 1 . . . . . . . . . 5817 1 172 . 1 1 20 20 LEU HB3 H 1 1.800 0.015 . 2 . . . . . . . . . 5817 1 173 . 1 1 20 20 LEU HB2 H 1 1.834 0.015 . 2 . . . . . . . . . 5817 1 174 . 1 1 20 20 LEU CG C 13 27.000 1.5 . 1 . . . . . . . . . 5817 1 175 . 1 1 20 20 LEU HG H 1 1.614 0.015 . 1 . . . . . . . . . 5817 1 176 . 1 1 20 20 LEU CD1 C 13 25.050 1.5 . 1 . . . . . . . . . 5817 1 177 . 1 1 20 20 LEU HD11 H 1 1.029 0.015 . 2 . . . . . . . . . 5817 1 178 . 1 1 20 20 LEU HD12 H 1 1.029 0.015 . 2 . . . . . . . . . 5817 1 179 . 1 1 20 20 LEU HD13 H 1 1.029 0.015 . 2 . . . . . . . . . 5817 1 180 . 1 1 20 20 LEU CD2 C 13 23.500 1.5 . 1 . . . . . . . . . 5817 1 181 . 1 1 21 21 GLN N N 15 120.693 0.015 . 1 . . . . . . . . . 5817 1 182 . 1 1 21 21 GLN H H 1 9.912 0.015 . 1 . . . . . . . . . 5817 1 183 . 1 1 21 21 GLN CA C 13 58.000 1.5 . 1 . . . . . . . . . 5817 1 184 . 1 1 21 21 GLN HA H 1 4.209 0.015 . 1 . . . . . . . . . 5817 1 185 . 1 1 21 21 GLN CB C 13 26.500 1.5 . 1 . . . . . . . . . 5817 1 186 . 1 1 21 21 GLN HB2 H 1 2.000 0.015 . 2 . . . . . . . . . 5817 1 187 . 1 1 21 21 GLN CG C 13 33.200 1.5 . 1 . . . . . . . . . 5817 1 188 . 1 1 21 21 GLN HG3 H 1 2.382 0.015 . 2 . . . . . . . . . 5817 1 189 . 1 1 21 21 GLN HG2 H 1 2.526 0.015 . 2 . . . . . . . . . 5817 1 190 . 1 1 21 21 GLN NE2 N 15 112.308 0.015 . 1 . . . . . . . . . 5817 1 191 . 1 1 21 21 GLN HE21 H 1 8.069 0.015 . 2 . . . . . . . . . 5817 1 192 . 1 1 21 21 GLN HE22 H 1 7.064 0.015 . 2 . . . . . . . . . 5817 1 193 . 1 1 22 22 CYS N N 15 115.738 0.015 . 1 . . . . . . . . . 5817 1 194 . 1 1 22 22 CYS H H 1 7.614 0.015 . 1 . . . . . . . . . 5817 1 195 . 1 1 22 22 CYS CA C 13 53.800 1.5 . 1 . . . . . . . . . 5817 1 196 . 1 1 22 22 CYS HA H 1 4.752 0.015 . 1 . . . . . . . . . 5817 1 197 . 1 1 22 22 CYS CB C 13 40.400 1.5 . 1 . . . . . . . . . 5817 1 198 . 1 1 22 22 CYS HB3 H 1 3.717 0.015 . 2 . . . . . . . . . 5817 1 199 . 1 1 22 22 CYS HB2 H 1 2.490 0.015 . 2 . . . . . . . . . 5817 1 200 . 1 1 23 23 ASN N N 15 122.599 0.015 . 1 . . . . . . . . . 5817 1 201 . 1 1 23 23 ASN H H 1 7.793 0.015 . 1 . . . . . . . . . 5817 1 202 . 1 1 23 23 ASN CA C 13 52.000 1.5 . 1 . . . . . . . . . 5817 1 203 . 1 1 23 23 ASN HA H 1 4.729 0.015 . 1 . . . . . . . . . 5817 1 204 . 1 1 23 23 ASN CB C 13 40.500 1.5 . 1 . . . . . . . . . 5817 1 205 . 1 1 23 23 ASN HB3 H 1 2.667 0.015 . 2 . . . . . . . . . 5817 1 206 . 1 1 23 23 ASN HB2 H 1 3.303 0.015 . 2 . . . . . . . . . 5817 1 207 . 1 1 23 23 ASN ND2 N 15 109.259 0.015 . 1 . . . . . . . . . 5817 1 208 . 1 1 23 23 ASN HD21 H 1 7.212 0.015 . 2 . . . . . . . . . 5817 1 209 . 1 1 23 23 ASN HD22 H 1 6.877 0.015 . 2 . . . . . . . . . 5817 1 210 . 1 1 24 24 ASN N N 15 114.595 0.015 . 1 . . . . . . . . . 5817 1 211 . 1 1 24 24 ASN H H 1 7.551 0.015 . 1 . . . . . . . . . 5817 1 212 . 1 1 24 24 ASN CA C 13 51.300 1.5 . 1 . . . . . . . . . 5817 1 213 . 1 1 24 24 ASN HA H 1 4.001 0.015 . 1 . . . . . . . . . 5817 1 214 . 1 1 24 24 ASN CB C 13 40.300 1.5 . 1 . . . . . . . . . 5817 1 215 . 1 1 24 24 ASN HB3 H 1 2.741 0.015 . 2 . . . . . . . . . 5817 1 216 . 1 1 24 24 ASN HB2 H 1 2.482 0.015 . 2 . . . . . . . . . 5817 1 217 . 1 1 24 24 ASN ND2 N 15 115.357 0.015 . 1 . . . . . . . . . 5817 1 218 . 1 1 24 24 ASN HD21 H 1 7.691 0.015 . 2 . . . . . . . . . 5817 1 219 . 1 1 24 24 ASN HD22 H 1 5.696 0.015 . 2 . . . . . . . . . 5817 1 220 . 1 1 25 25 HIS N N 15 121.456 0.015 . 1 . . . . . . . . . 5817 1 221 . 1 1 25 25 HIS H H 1 8.370 0.015 . 1 . . . . . . . . . 5817 1 222 . 1 1 25 25 HIS CA C 13 59.850 1.5 . 1 . . . . . . . . . 5817 1 223 . 1 1 25 25 HIS HA H 1 2.840 0.015 . 1 . . . . . . . . . 5817 1 224 . 1 1 25 25 HIS CB C 13 30.100 1.5 . 1 . . . . . . . . . 5817 1 225 . 1 1 25 25 HIS HB3 H 1 3.181 0.015 . 2 . . . . . . . . . 5817 1 226 . 1 1 25 25 HIS HB2 H 1 2.908 0.015 . 2 . . . . . . . . . 5817 1 227 . 1 1 25 25 HIS HD2 H 1 7.258 0.015 . 3 . . . . . . . . . 5817 1 228 . 1 1 25 25 HIS HE2 H 1 8.440 0.015 . 3 . . . . . . . . . 5817 1 229 . 1 1 25 25 HIS HE1 H 1 8.030 0.015 . 3 . . . . . . . . . 5817 1 230 . 1 1 26 26 ALA N N 15 122.599 0.015 . 1 . . . . . . . . . 5817 1 231 . 1 1 26 26 ALA H H 1 8.656 0.015 . 1 . . . . . . . . . 5817 1 232 . 1 1 26 26 ALA CA C 13 55.000 1.5 . 1 . . . . . . . . . 5817 1 233 . 1 1 26 26 ALA HA H 1 3.849 0.015 . 1 . . . . . . . . . 5817 1 234 . 1 1 26 26 ALA CB C 13 18.000 1.5 . 1 . . . . . . . . . 5817 1 235 . 1 1 26 26 ALA HB1 H 1 1.293 0.015 . 1 . . . . . . . . . 5817 1 236 . 1 1 26 26 ALA HB2 H 1 1.293 0.015 . 1 . . . . . . . . . 5817 1 237 . 1 1 26 26 ALA HB3 H 1 1.293 0.015 . 1 . . . . . . . . . 5817 1 238 . 1 1 27 27 CYS N N 15 110.783 0.015 . 1 . . . . . . . . . 5817 1 239 . 1 1 27 27 CYS H H 1 7.549 0.015 . 1 . . . . . . . . . 5817 1 240 . 1 1 27 27 CYS CA C 13 54.100 1.5 . 1 . . . . . . . . . 5817 1 241 . 1 1 27 27 CYS HA H 1 4.723 0.015 . 1 . . . . . . . . . 5817 1 242 . 1 1 27 27 CYS CB C 13 45.000 1.5 . 1 . . . . . . . . . 5817 1 243 . 1 1 27 27 CYS HB3 H 1 3.484 0.015 . 2 . . . . . . . . . 5817 1 244 . 1 1 27 27 CYS HB2 H 1 3.079 0.015 . 2 . . . . . . . . . 5817 1 245 . 1 1 28 28 GLY N N 15 109.259 0.015 . 1 . . . . . . . . . 5817 1 246 . 1 1 28 28 GLY H H 1 7.710 0.015 . 1 . . . . . . . . . 5817 1 247 . 1 1 28 28 GLY CA C 13 47.200 1.5 . 1 . . . . . . . . . 5817 1 248 . 1 1 28 28 GLY HA3 H 1 3.908 0.015 . 2 . . . . . . . . . 5817 1 249 . 1 1 28 28 GLY HA2 H 1 3.850 0.015 . 2 . . . . . . . . . 5817 1 250 . 1 1 29 29 TRP N N 15 116.882 0.015 . 1 . . . . . . . . . 5817 1 251 . 1 1 29 29 TRP H H 1 8.681 0.015 . 1 . . . . . . . . . 5817 1 252 . 1 1 29 29 TRP CA C 13 57.300 1.5 . 1 . . . . . . . . . 5817 1 253 . 1 1 29 29 TRP HA H 1 4.374 0.015 . 1 . . . . . . . . . 5817 1 254 . 1 1 29 29 TRP CB C 13 26.400 1.5 . 1 . . . . . . . . . 5817 1 255 . 1 1 29 29 TRP HB2 H 1 3.382 0.015 . 2 . . . . . . . . . 5817 1 256 . 1 1 29 29 TRP HD1 H 1 7.078 0.015 . 1 . . . . . . . . . 5817 1 257 . 1 1 29 29 TRP NE1 N 15 129.079 0.015 . 1 . . . . . . . . . 5817 1 258 . 1 1 29 29 TRP HE1 H 1 10.409 0.015 . 3 . . . . . . . . . 5817 1 259 . 1 1 29 29 TRP HZ2 H 1 7.562 0.015 . 3 . . . . . . . . . 5817 1 260 . 1 1 29 29 TRP HH2 H 1 7.282 0.015 . 1 . . . . . . . . . 5817 1 261 . 1 1 29 29 TRP HZ3 H 1 7.027 0.015 . 3 . . . . . . . . . 5817 1 262 . 1 1 29 29 TRP HE3 H 1 7.343 0.015 . 3 . . . . . . . . . 5817 1 263 . 1 1 30 30 ASP N N 15 118.025 0.015 . 1 . . . . . . . . . 5817 1 264 . 1 1 30 30 ASP H H 1 7.700 0.015 . 1 . . . . . . . . . 5817 1 265 . 1 1 30 30 ASP CA C 13 54.200 1.5 . 1 . . . . . . . . . 5817 1 266 . 1 1 30 30 ASP HA H 1 4.789 0.015 . 1 . . . . . . . . . 5817 1 267 . 1 1 30 30 ASP CB C 13 40.400 1.5 . 1 . . . . . . . . . 5817 1 268 . 1 1 30 30 ASP HB3 H 1 1.917 0.015 . 2 . . . . . . . . . 5817 1 269 . 1 1 30 30 ASP HB2 H 1 3.198 0.015 . 2 . . . . . . . . . 5817 1 270 . 1 1 31 31 GLY N N 15 105.447 0.015 . 1 . . . . . . . . . 5817 1 271 . 1 1 31 31 GLY H H 1 8.164 0.015 . 1 . . . . . . . . . 5817 1 272 . 1 1 31 31 GLY CA C 13 47.300 1.5 . 1 . . . . . . . . . 5817 1 273 . 1 1 31 31 GLY HA3 H 1 4.141 0.015 . 2 . . . . . . . . . 5817 1 274 . 1 1 31 31 GLY HA2 H 1 3.836 0.015 . 2 . . . . . . . . . 5817 1 275 . 1 1 32 32 GLY N N 15 105.828 0.015 . 1 . . . . . . . . . 5817 1 276 . 1 1 32 32 GLY H H 1 7.981 0.015 . 1 . . . . . . . . . 5817 1 277 . 1 1 32 32 GLY CA C 13 45.500 1.5 . 1 . . . . . . . . . 5817 1 278 . 1 1 32 32 GLY HA3 H 1 4.010 0.015 . 2 . . . . . . . . . 5817 1 279 . 1 1 32 32 GLY HA2 H 1 4.418 0.015 . 2 . . . . . . . . . 5817 1 280 . 1 1 33 33 ASP N N 15 118.788 0.015 . 1 . . . . . . . . . 5817 1 281 . 1 1 33 33 ASP H H 1 7.697 0.015 . 1 . . . . . . . . . 5817 1 282 . 1 1 33 33 ASP CA C 13 56.800 1.5 . 1 . . . . . . . . . 5817 1 283 . 1 1 33 33 ASP HA H 1 4.391 0.015 . 1 . . . . . . . . . 5817 1 284 . 1 1 33 33 ASP CB C 13 41.700 1.5 . 1 . . . . . . . . . 5817 1 285 . 1 1 33 33 ASP HB3 H 1 3.401 0.015 . 2 . . . . . . . . . 5817 1 286 . 1 1 33 33 ASP HB2 H 1 2.231 0.015 . 2 . . . . . . . . . 5817 1 287 . 1 1 34 34 CYS N N 15 116.882 0.015 . 1 . . . . . . . . . 5817 1 288 . 1 1 34 34 CYS H H 1 8.942 0.015 . 1 . . . . . . . . . 5817 1 289 . 1 1 34 34 CYS CA C 13 54.600 1.5 . 1 . . . . . . . . . 5817 1 290 . 1 1 34 34 CYS HA H 1 4.825 0.015 . 1 . . . . . . . . . 5817 1 291 . 1 1 34 34 CYS CB C 13 44.200 1.5 . 1 . . . . . . . . . 5817 1 292 . 1 1 34 34 CYS HB3 H 1 3.396 0.015 . 2 . . . . . . . . . 5817 1 293 . 1 1 34 34 CYS HB2 H 1 2.964 0.015 . 2 . . . . . . . . . 5817 1 294 . 1 1 35 35 SER N N 15 122.980 0.015 . 1 . . . . . . . . . 5817 1 295 . 1 1 35 35 SER H H 1 7.523 0.015 . 1 . . . . . . . . . 5817 1 296 . 1 1 35 35 SER CA C 13 60.200 1.5 . 1 . . . . . . . . . 5817 1 297 . 1 1 35 35 SER HA H 1 4.203 0.015 . 1 . . . . . . . . . 5817 1 298 . 1 1 35 35 SER CB C 13 64.300 1.5 . 1 . . . . . . . . . 5817 1 299 . 1 1 35 35 SER HB2 H 1 3.837 0.015 . 2 . . . . . . . . . 5817 1 stop_ save_