################################### # 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 25959 _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_303 _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-13C HSQC aliphatic' . . . 25959 1 2 '2D 1H-1H TOCSY' . . . 25959 1 3 '2D 1H-1H TOCSY' . . . 25959 1 4 '2D 1H-1H TOCSY' . . . 25959 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 ASP HA H 1 4.312 0.020 . 1 . . . A 1 ASP HA . 25959 1 2 . 1 1 1 1 ASP HB2 H 1 3.009 0.020 . 2 . . . A 1 ASP HB2 . 25959 1 3 . 1 1 1 1 ASP HB3 H 1 3.220 0.020 . 2 . . . A 1 ASP HB3 . 25959 1 4 . 1 1 1 1 ASP CA C 13 53.121 0.3 . 1 . . . A 1 ASP CA . 25959 1 5 . 1 1 1 1 ASP CB C 13 39.707 0.3 . 1 . . . A 1 ASP CB . 25959 1 6 . 1 1 2 2 ARG H H 1 8.868 0.020 . 1 . . . A 2 ARG H . 25959 1 7 . 1 1 2 2 ARG HA H 1 4.174 0.020 . 1 . . . A 2 ARG HA . 25959 1 8 . 1 1 2 2 ARG HB2 H 1 1.929 0.020 . 2 . . . A 2 ARG HB2 . 25959 1 9 . 1 1 2 2 ARG HB3 H 1 1.959 0.020 . 2 . . . A 2 ARG HB3 . 25959 1 10 . 1 1 2 2 ARG HG2 H 1 1.730 0.020 . 2 . . . A 2 ARG HG2 . 25959 1 11 . 1 1 2 2 ARG HG3 H 1 1.782 0.020 . 2 . . . A 2 ARG HG3 . 25959 1 12 . 1 1 2 2 ARG HD2 H 1 3.259 0.020 . 2 . . . A 2 ARG HD2 . 25959 1 13 . 1 1 2 2 ARG HD3 H 1 3.298 0.020 . 2 . . . A 2 ARG HD3 . 25959 1 14 . 1 1 2 2 ARG HE H 1 7.284 0.020 . 1 . . . A 2 ARG HE . 25959 1 15 . 1 1 2 2 ARG CA C 13 59.523 0.3 . 1 . . . A 2 ARG CA . 25959 1 16 . 1 1 2 2 ARG CB C 13 30.068 0.3 . 1 . . . A 2 ARG CB . 25959 1 17 . 1 1 2 2 ARG CG C 13 27.184 0.3 . 1 . . . A 2 ARG CG . 25959 1 18 . 1 1 2 2 ARG CD C 13 43.451 0.3 . 1 . . . A 2 ARG CD . 25959 1 19 . 1 1 3 3 TYR H H 1 8.358 0.020 . 1 . . . A 3 TYR H . 25959 1 20 . 1 1 3 3 TYR HA H 1 4.283 0.020 . 1 . . . A 3 TYR HA . 25959 1 21 . 1 1 3 3 TYR HB2 H 1 3.164 0.020 . 1 . . . A 3 TYR HB2 . 25959 1 22 . 1 1 3 3 TYR HB3 H 1 3.040 0.020 . 1 . . . A 3 TYR HB3 . 25959 1 23 . 1 1 3 3 TYR HD1 H 1 7.081 0.020 . 1 . . . A 3 TYR HD1 . 25959 1 24 . 1 1 3 3 TYR HD2 H 1 7.081 0.020 . 1 . . . A 3 TYR HD2 . 25959 1 25 . 1 1 3 3 TYR HE1 H 1 6.701 0.020 . 1 . . . A 3 TYR HE1 . 25959 1 26 . 1 1 3 3 TYR HE2 H 1 6.701 0.020 . 1 . . . A 3 TYR HE2 . 25959 1 27 . 1 1 3 3 TYR CA C 13 61.888 0.3 . 1 . . . A 3 TYR CA . 25959 1 28 . 1 1 3 3 TYR CB C 13 38.367 0.3 . 1 . . . A 3 TYR CB . 25959 1 29 . 1 1 4 4 GLN H H 1 8.314 0.020 . 1 . . . A 4 GLN H . 25959 1 30 . 1 1 4 4 GLN HA H 1 3.752 0.020 . 1 . . . A 4 GLN HA . 25959 1 31 . 1 1 4 4 GLN HB2 H 1 2.131 0.020 . 1 . . . A 4 GLN HB2 . 25959 1 32 . 1 1 4 4 GLN HB3 H 1 2.131 0.020 . 1 . . . A 4 GLN HB3 . 25959 1 33 . 1 1 4 4 GLN HG2 H 1 2.554 0.020 . 1 . . . A 4 GLN HG2 . 25959 1 34 . 1 1 4 4 GLN HG3 H 1 2.554 0.020 . 1 . . . A 4 GLN HG3 . 25959 1 35 . 1 1 4 4 GLN HE21 H 1 6.895 0.020 . 1 . . . A 4 GLN HE21 . 25959 1 36 . 1 1 4 4 GLN HE22 H 1 7.600 0.020 . 1 . . . A 4 GLN HE22 . 25959 1 37 . 1 1 4 4 GLN CA C 13 58.954 0.3 . 1 . . . A 4 GLN CA . 25959 1 38 . 1 1 4 4 GLN CB C 13 28.291 0.3 . 1 . . . A 4 GLN CB . 25959 1 39 . 1 1 4 4 GLN CG C 13 34.132 0.3 . 1 . . . A 4 GLN CG . 25959 1 40 . 1 1 5 5 ASP H H 1 8.148 0.020 . 1 . . . A 5 ASP H . 25959 1 41 . 1 1 5 5 ASP HA H 1 4.412 0.020 . 1 . . . A 5 ASP HA . 25959 1 42 . 1 1 5 5 ASP HB2 H 1 2.789 0.020 . 2 . . . A 5 ASP HB2 . 25959 1 43 . 1 1 5 5 ASP HB3 H 1 2.852 0.020 . 2 . . . A 5 ASP HB3 . 25959 1 44 . 1 1 5 5 ASP CA C 13 57.034 0.3 . 1 . . . A 5 ASP CA . 25959 1 45 . 1 1 5 5 ASP CB C 13 39.028 0.3 . 1 . . . A 5 ASP CB . 25959 1 46 . 1 1 6 6 CYS H H 1 8.207 0.020 . 1 . . . A 6 CYS H . 25959 1 47 . 1 1 6 6 CYS HA H 1 4.186 0.020 . 1 . . . A 6 CYS HA . 25959 1 48 . 1 1 6 6 CYS HB2 H 1 3.104 0.020 . 1 . . . A 6 CYS HB2 . 25959 1 49 . 1 1 6 6 CYS HB3 H 1 3.397 0.020 . 1 . . . A 6 CYS HB3 . 25959 1 50 . 1 1 6 6 CYS CA C 13 60.303 0.3 . 5 . . . A 6 CYS CA . 25959 1 51 . 1 1 6 6 CYS CB C 13 37.020 0.3 . 1 . . . A 6 CYS CB . 25959 1 52 . 1 1 7 7 LEU H H 1 8.427 0.020 . 1 . . . A 7 LEU H . 25959 1 53 . 1 1 7 7 LEU HA H 1 3.703 0.020 . 1 . . . A 7 LEU HA . 25959 1 54 . 1 1 7 7 LEU HB2 H 1 1.388 0.020 . 2 . . . A 7 LEU HB2 . 25959 1 55 . 1 1 7 7 LEU HB3 H 1 1.518 0.020 . 2 . . . A 7 LEU HB3 . 25959 1 56 . 1 1 7 7 LEU HG H 1 1.279 0.020 . 1 . . . A 7 LEU HG . 25959 1 57 . 1 1 7 7 LEU HD11 H 1 0.625 0.020 . 2 . . . A 7 LEU HD11 . 25959 1 58 . 1 1 7 7 LEU HD12 H 1 0.625 0.020 . 2 . . . A 7 LEU HD12 . 25959 1 59 . 1 1 7 7 LEU HD13 H 1 0.625 0.020 . 2 . . . A 7 LEU HD13 . 25959 1 60 . 1 1 7 7 LEU HD21 H 1 0.685 0.020 . 2 . . . A 7 LEU HD21 . 25959 1 61 . 1 1 7 7 LEU HD22 H 1 0.685 0.020 . 2 . . . A 7 LEU HD22 . 25959 1 62 . 1 1 7 7 LEU HD23 H 1 0.685 0.020 . 2 . . . A 7 LEU HD23 . 25959 1 63 . 1 1 7 7 LEU CA C 13 58.471 0.3 . 1 . . . A 7 LEU CA . 25959 1 64 . 1 1 7 7 LEU CB C 13 42.118 0.3 . 1 . . . A 7 LEU CB . 25959 1 65 . 1 1 7 7 LEU CG C 13 26.222 0.3 . 1 . . . A 7 LEU CG . 25959 1 66 . 1 1 7 7 LEU CD1 C 13 25.146 0.3 . 2 . . . A 7 LEU CD1 . 25959 1 67 . 1 1 7 7 LEU CD2 C 13 23.342 0.3 . 2 . . . A 7 LEU CD2 . 25959 1 68 . 1 1 8 8 SER H H 1 8.397 0.020 . 1 . . . A 8 SER H . 25959 1 69 . 1 1 8 8 SER HA H 1 4.207 0.020 . 1 . . . A 8 SER HA . 25959 1 70 . 1 1 8 8 SER HB2 H 1 4.027 0.020 . 1 . . . A 8 SER HB2 . 25959 1 71 . 1 1 8 8 SER HB3 H 1 4.027 0.020 . 1 . . . A 8 SER HB3 . 25959 1 72 . 1 1 8 8 SER CA C 13 61.942 0.3 . 1 . . . A 8 SER CA . 25959 1 73 . 1 1 8 8 SER CB C 13 62.941 0.3 . 1 . . . A 8 SER CB . 25959 1 74 . 1 1 9 9 GLU H H 1 8.121 0.020 . 1 . . . A 9 GLU H . 25959 1 75 . 1 1 9 9 GLU HA H 1 4.145 0.020 . 1 . . . A 9 GLU HA . 25959 1 76 . 1 1 9 9 GLU HB2 H 1 2.130 0.020 . 2 . . . A 9 GLU HB2 . 25959 1 77 . 1 1 9 9 GLU HB3 H 1 2.230 0.020 . 2 . . . A 9 GLU HB3 . 25959 1 78 . 1 1 9 9 GLU HG2 H 1 2.508 0.020 . 2 . . . A 9 GLU HG2 . 25959 1 79 . 1 1 9 9 GLU HG3 H 1 2.574 0.020 . 2 . . . A 9 GLU HG3 . 25959 1 80 . 1 1 9 9 GLU CA C 13 59.008 0.3 . 1 . . . A 9 GLU CA . 25959 1 81 . 1 1 9 9 GLU CB C 13 27.929 0.3 . 1 . . . A 9 GLU CB . 25959 1 82 . 1 1 9 9 GLU CG C 13 33.479 0.3 . 1 . . . A 9 GLU CG . 25959 1 83 . 1 1 10 10 CYS H H 1 8.396 0.020 . 1 . . . A 10 CYS H . 25959 1 84 . 1 1 10 10 CYS HA H 1 4.253 0.020 . 1 . . . A 10 CYS HA . 25959 1 85 . 1 1 10 10 CYS HB2 H 1 3.250 0.020 . 1 . . . A 10 CYS HB2 . 25959 1 86 . 1 1 10 10 CYS HB3 H 1 3.027 0.020 . 1 . . . A 10 CYS HB3 . 25959 1 87 . 1 1 10 10 CYS CA C 13 59.671 0.3 . 1 . . . A 10 CYS CA . 25959 1 88 . 1 1 10 10 CYS CB C 13 38.421 0.3 . 1 . . . A 10 CYS CB . 25959 1 89 . 1 1 11 11 ASN H H 1 8.710 0.020 . 1 . . . A 11 ASN H . 25959 1 90 . 1 1 11 11 ASN HA H 1 4.123 0.020 . 1 . . . A 11 ASN HA . 25959 1 91 . 1 1 11 11 ASN HB2 H 1 2.730 0.020 . 2 . . . A 11 ASN HB2 . 25959 1 92 . 1 1 11 11 ASN HB3 H 1 2.897 0.020 . 2 . . . A 11 ASN HB3 . 25959 1 93 . 1 1 11 11 ASN HD21 H 1 6.666 0.020 . 1 . . . A 11 ASN HD21 . 25959 1 94 . 1 1 11 11 ASN HD22 H 1 7.247 0.020 . 1 . . . A 11 ASN HD22 . 25959 1 95 . 1 1 11 11 ASN CA C 13 57.101 0.3 . 1 . . . A 11 ASN CA . 25959 1 96 . 1 1 11 11 ASN CB C 13 38.725 0.3 . 1 . . . A 11 ASN CB . 25959 1 97 . 1 1 12 12 SER H H 1 8.029 0.020 . 1 . . . A 12 SER H . 25959 1 98 . 1 1 12 12 SER HA H 1 4.211 0.020 . 1 . . . A 12 SER HA . 25959 1 99 . 1 1 12 12 SER HB2 H 1 4.042 0.020 . 1 . . . A 12 SER HB2 . 25959 1 100 . 1 1 12 12 SER HB3 H 1 4.042 0.020 . 1 . . . A 12 SER HB3 . 25959 1 101 . 1 1 12 12 SER CA C 13 61.961 0.3 . 1 . . . A 12 SER CA . 25959 1 102 . 1 1 12 12 SER CB C 13 62.948 0.3 . 1 . . . A 12 SER CB . 25959 1 103 . 1 1 13 13 ARG H H 1 7.955 0.020 . 1 . . . A 13 ARG H . 25959 1 104 . 1 1 13 13 ARG HA H 1 4.182 0.020 . 1 . . . A 13 ARG HA . 25959 1 105 . 1 1 13 13 ARG HB2 H 1 2.000 0.020 . 2 . . . A 13 ARG HB2 . 25959 1 106 . 1 1 13 13 ARG HB3 H 1 2.055 0.020 . 2 . . . A 13 ARG HB3 . 25959 1 107 . 1 1 13 13 ARG HG2 H 1 1.707 0.020 . 2 . . . A 13 ARG HG2 . 25959 1 108 . 1 1 13 13 ARG HG3 H 1 1.870 0.020 . 2 . . . A 13 ARG HG3 . 25959 1 109 . 1 1 13 13 ARG HD2 H 1 3.206 0.020 . 1 . . . A 13 ARG HD2 . 25959 1 110 . 1 1 13 13 ARG HD3 H 1 3.206 0.020 . 1 . . . A 13 ARG HD3 . 25959 1 111 . 1 1 13 13 ARG HE H 1 7.217 0.020 . 1 . . . A 13 ARG HE . 25959 1 112 . 1 1 13 13 ARG CA C 13 59.154 0.3 . 5 . . . A 13 ARG CA . 25959 1 113 . 1 1 13 13 ARG CB C 13 30.091 0.3 . 1 . . . A 13 ARG CB . 25959 1 114 . 1 1 13 13 ARG CG C 13 27.836 0.3 . 1 . . . A 13 ARG CG . 25959 1 115 . 1 1 13 13 ARG CD C 13 43.704 0.3 . 1 . . . A 13 ARG CD . 25959 1 116 . 1 1 14 14 CYS H H 1 7.926 0.020 . 1 . . . A 14 CYS H . 25959 1 117 . 1 1 14 14 CYS HA H 1 4.732 0.020 . 1 . . . A 14 CYS HA . 25959 1 118 . 1 1 14 14 CYS HB2 H 1 2.994 0.020 . 2 . . . A 14 CYS HB2 . 25959 1 119 . 1 1 14 14 CYS HB3 H 1 3.244 0.020 . 2 . . . A 14 CYS HB3 . 25959 1 120 . 1 1 14 14 CYS CB C 13 37.752 0.3 . 1 . . . A 14 CYS CB . 25959 1 121 . 1 1 15 15 THR H H 1 7.641 0.020 . 1 . . . A 15 THR H . 25959 1 122 . 1 1 15 15 THR HA H 1 4.117 0.020 . 1 . . . A 15 THR HA . 25959 1 123 . 1 1 15 15 THR HB H 1 4.249 0.020 . 1 . . . A 15 THR HB . 25959 1 124 . 1 1 15 15 THR HG21 H 1 1.273 0.020 . 1 . . . A 15 THR HG21 . 25959 1 125 . 1 1 15 15 THR HG22 H 1 1.273 0.020 . 1 . . . A 15 THR HG22 . 25959 1 126 . 1 1 15 15 THR HG23 H 1 1.273 0.020 . 1 . . . A 15 THR HG23 . 25959 1 127 . 1 1 15 15 THR CA C 13 64.667 0.3 . 1 . . . A 15 THR CA . 25959 1 128 . 1 1 15 15 THR CB C 13 69.599 0.3 . 1 . . . A 15 THR CB . 25959 1 129 . 1 1 15 15 THR CG2 C 13 21.706 0.3 . 1 . . . A 15 THR CG2 . 25959 1 130 . 1 1 16 16 TYR H H 1 7.370 0.020 . 1 . . . A 16 TYR H . 25959 1 131 . 1 1 16 16 TYR HA H 1 4.428 0.020 . 1 . . . A 16 TYR HA . 25959 1 132 . 1 1 16 16 TYR HB2 H 1 3.244 0.020 . 1 . . . A 16 TYR HB2 . 25959 1 133 . 1 1 16 16 TYR HB3 H 1 2.969 0.020 . 1 . . . A 16 TYR HB3 . 25959 1 134 . 1 1 16 16 TYR HD1 H 1 7.251 0.020 . 1 . . . A 16 TYR HD1 . 25959 1 135 . 1 1 16 16 TYR HD2 H 1 7.251 0.020 . 1 . . . A 16 TYR HD2 . 25959 1 136 . 1 1 16 16 TYR HE1 H 1 6.821 0.020 . 1 . . . A 16 TYR HE1 . 25959 1 137 . 1 1 16 16 TYR HE2 H 1 6.821 0.020 . 1 . . . A 16 TYR HE2 . 25959 1 138 . 1 1 16 16 TYR CA C 13 58.699 0.3 . 1 . . . A 16 TYR CA . 25959 1 139 . 1 1 16 16 TYR CB C 13 37.869 0.3 . 1 . . . A 16 TYR CB . 25959 1 140 . 1 1 17 17 ILE H H 1 7.385 0.020 . 1 . . . A 17 ILE H . 25959 1 141 . 1 1 17 17 ILE HA H 1 4.187 0.020 . 1 . . . A 17 ILE HA . 25959 1 142 . 1 1 17 17 ILE HB H 1 1.810 0.020 . 1 . . . A 17 ILE HB . 25959 1 143 . 1 1 17 17 ILE HG12 H 1 1.060 0.020 . 2 . . . A 17 ILE HG12 . 25959 1 144 . 1 1 17 17 ILE HG13 H 1 1.419 0.020 . 2 . . . A 17 ILE HG13 . 25959 1 145 . 1 1 17 17 ILE HG21 H 1 0.960 0.020 . 1 . . . A 17 ILE HG21 . 25959 1 146 . 1 1 17 17 ILE HG22 H 1 0.960 0.020 . 1 . . . A 17 ILE HG22 . 25959 1 147 . 1 1 17 17 ILE HG23 H 1 0.960 0.020 . 1 . . . A 17 ILE HG23 . 25959 1 148 . 1 1 17 17 ILE HD11 H 1 0.901 0.020 . 1 . . . A 17 ILE HD11 . 25959 1 149 . 1 1 17 17 ILE HD12 H 1 0.901 0.020 . 1 . . . A 17 ILE HD12 . 25959 1 150 . 1 1 17 17 ILE HD13 H 1 0.901 0.020 . 1 . . . A 17 ILE HD13 . 25959 1 151 . 1 1 17 17 ILE CA C 13 59.521 0.3 . 5 . . . A 17 ILE CA . 25959 1 152 . 1 1 17 17 ILE CB C 13 38.821 0.3 . 1 . . . A 17 ILE CB . 25959 1 153 . 1 1 17 17 ILE CG1 C 13 28.054 0.3 . 1 . . . A 17 ILE CG1 . 25959 1 154 . 1 1 17 17 ILE CG2 C 13 17.354 0.3 . 1 . . . A 17 ILE CG2 . 25959 1 155 . 1 1 17 17 ILE CD1 C 13 17.309 0.3 . 1 . . . A 17 ILE CD1 . 25959 1 156 . 1 1 18 18 PRO HA H 1 4.459 0.020 . 1 . . . A 18 PRO HA . 25959 1 157 . 1 1 18 18 PRO HB2 H 1 2.119 0.020 . 1 . . . A 18 PRO HB2 . 25959 1 158 . 1 1 18 18 PRO HB3 H 1 2.194 0.020 . 1 . . . A 18 PRO HB3 . 25959 1 159 . 1 1 18 18 PRO HG2 H 1 2.019 0.020 . 2 . . . A 18 PRO HG2 . 25959 1 160 . 1 1 18 18 PRO HG3 H 1 2.066 0.020 . 2 . . . A 18 PRO HG3 . 25959 1 161 . 1 1 18 18 PRO HD2 H 1 3.787 0.020 . 2 . . . A 18 PRO HD2 . 25959 1 162 . 1 1 18 18 PRO HD3 H 1 4.056 0.020 . 2 . . . A 18 PRO HD3 . 25959 1 163 . 1 1 18 18 PRO CA C 13 64.517 0.3 . 1 . . . A 18 PRO CA . 25959 1 164 . 1 1 18 18 PRO CB C 13 31.720 0.3 . 1 . . . A 18 PRO CB . 25959 1 165 . 1 1 18 18 PRO CG C 13 27.340 0.3 . 1 . . . A 18 PRO CG . 25959 1 166 . 1 1 18 18 PRO CD C 13 51.273 0.3 . 1 . . . A 18 PRO CD . 25959 1 167 . 1 1 19 19 ASP H H 1 7.527 0.020 . 1 . . . A 19 ASP H . 25959 1 168 . 1 1 19 19 ASP HA H 1 4.824 0.020 . 1 . . . A 19 ASP HA . 25959 1 169 . 1 1 19 19 ASP HB2 H 1 2.735 0.020 . 1 . . . A 19 ASP HB2 . 25959 1 170 . 1 1 19 19 ASP HB3 H 1 2.786 0.020 . 1 . . . A 19 ASP HB3 . 25959 1 171 . 1 1 19 19 ASP CB C 13 41.791 0.3 . 1 . . . A 19 ASP CB . 25959 1 172 . 1 1 20 20 TYR H H 1 8.858 0.020 . 1 . . . A 20 TYR H . 25959 1 173 . 1 1 20 20 TYR HA H 1 4.206 0.020 . 1 . . . A 20 TYR HA . 25959 1 174 . 1 1 20 20 TYR HB2 H 1 2.979 0.020 . 1 . . . A 20 TYR HB2 . 25959 1 175 . 1 1 20 20 TYR HB3 H 1 3.221 0.020 . 1 . . . A 20 TYR HB3 . 25959 1 176 . 1 1 20 20 TYR HD1 H 1 7.134 0.020 . 1 . . . A 20 TYR HD1 . 25959 1 177 . 1 1 20 20 TYR HD2 H 1 7.134 0.020 . 1 . . . A 20 TYR HD2 . 25959 1 178 . 1 1 20 20 TYR HE1 H 1 6.811 0.020 . 1 . . . A 20 TYR HE1 . 25959 1 179 . 1 1 20 20 TYR HE2 H 1 6.811 0.020 . 1 . . . A 20 TYR HE2 . 25959 1 180 . 1 1 20 20 TYR CA C 13 61.913 0.3 . 5 . . . A 20 TYR CA . 25959 1 181 . 1 1 20 20 TYR CB C 13 38.618 0.3 . 1 . . . A 20 TYR CB . 25959 1 182 . 1 1 21 21 ALA H H 1 8.669 0.020 . 1 . . . A 21 ALA H . 25959 1 183 . 1 1 21 21 ALA HA H 1 3.964 0.020 . 1 . . . A 21 ALA HA . 25959 1 184 . 1 1 21 21 ALA HB1 H 1 1.469 0.020 . 1 . . . A 21 ALA HB1 . 25959 1 185 . 1 1 21 21 ALA HB2 H 1 1.469 0.020 . 1 . . . A 21 ALA HB2 . 25959 1 186 . 1 1 21 21 ALA HB3 H 1 1.469 0.020 . 1 . . . A 21 ALA HB3 . 25959 1 187 . 1 1 21 21 ALA CA C 13 55.366 0.3 . 1 . . . A 21 ALA CA . 25959 1 188 . 1 1 21 21 ALA CB C 13 18.060 0.3 . 1 . . . A 21 ALA CB . 25959 1 189 . 1 1 22 22 GLY H H 1 8.106 0.020 . 1 . . . A 22 GLY H . 25959 1 190 . 1 1 22 22 GLY HA2 H 1 3.821 0.020 . 2 . . . A 22 GLY HA2 . 25959 1 191 . 1 1 22 22 GLY HA3 H 1 3.890 0.020 . 2 . . . A 22 GLY HA3 . 25959 1 192 . 1 1 22 22 GLY CA C 13 46.921 0.3 . 1 . . . A 22 GLY CA . 25959 1 193 . 1 1 23 23 MET H H 1 8.406 0.020 . 1 . . . A 23 MET H . 25959 1 194 . 1 1 23 23 MET HA H 1 3.983 0.020 . 1 . . . A 23 MET HA . 25959 1 195 . 1 1 23 23 MET HB2 H 1 2.146 0.020 . 2 . . . A 23 MET HB2 . 25959 1 196 . 1 1 23 23 MET HB3 H 1 2.238 0.020 . 2 . . . A 23 MET HB3 . 25959 1 197 . 1 1 23 23 MET HG2 H 1 2.691 0.020 . 1 . . . A 23 MET HG2 . 25959 1 198 . 1 1 23 23 MET HG3 H 1 2.236 0.020 . 1 . . . A 23 MET HG3 . 25959 1 199 . 1 1 23 23 MET HE1 H 1 2.005 0.020 . 1 . . . A 23 MET HE1 . 25959 1 200 . 1 1 23 23 MET HE2 H 1 2.005 0.020 . 1 . . . A 23 MET HE2 . 25959 1 201 . 1 1 23 23 MET HE3 H 1 2.005 0.020 . 1 . . . A 23 MET HE3 . 25959 1 202 . 1 1 23 23 MET CA C 13 60.246 0.3 . 1 . . . A 23 MET CA . 25959 1 203 . 1 1 23 23 MET CB C 13 31.953 0.3 . 1 . . . A 23 MET CB . 25959 1 204 . 1 1 23 23 MET CG C 13 31.363 0.3 . 1 . . . A 23 MET CG . 25959 1 205 . 1 1 23 23 MET CE C 13 17.362 0.3 . 1 . . . A 23 MET CE . 25959 1 206 . 1 1 24 24 ARG H H 1 8.411 0.020 . 1 . . . A 24 ARG H . 25959 1 207 . 1 1 24 24 ARG HA H 1 3.795 0.020 . 1 . . . A 24 ARG HA . 25959 1 208 . 1 1 24 24 ARG HB2 H 1 1.671 0.020 . 2 . . . A 24 ARG HB2 . 25959 1 209 . 1 1 24 24 ARG HB3 H 1 1.738 0.020 . 2 . . . A 24 ARG HB3 . 25959 1 210 . 1 1 24 24 ARG HG2 H 1 1.313 0.020 . 2 . . . A 24 ARG HG2 . 25959 1 211 . 1 1 24 24 ARG HG3 H 1 1.478 0.020 . 2 . . . A 24 ARG HG3 . 25959 1 212 . 1 1 24 24 ARG HD2 H 1 3.000 0.020 . 1 . . . A 24 ARG HD2 . 25959 1 213 . 1 1 24 24 ARG HD3 H 1 3.000 0.020 . 1 . . . A 24 ARG HD3 . 25959 1 214 . 1 1 24 24 ARG HE H 1 7.102 0.020 . 1 . . . A 24 ARG HE . 25959 1 215 . 1 1 24 24 ARG CA C 13 58.767 0.3 . 1 . . . A 24 ARG CA . 25959 1 216 . 1 1 24 24 ARG CB C 13 29.097 0.3 . 1 . . . A 24 ARG CB . 25959 1 217 . 1 1 24 24 ARG CG C 13 26.598 0.3 . 1 . . . A 24 ARG CG . 25959 1 218 . 1 1 24 24 ARG CD C 13 42.630 0.3 . 1 . . . A 24 ARG CD . 25959 1 219 . 1 1 25 25 ALA H H 1 8.004 0.020 . 1 . . . A 25 ALA H . 25959 1 220 . 1 1 25 25 ALA HA H 1 4.133 0.020 . 1 . . . A 25 ALA HA . 25959 1 221 . 1 1 25 25 ALA HB1 H 1 1.466 0.020 . 1 . . . A 25 ALA HB1 . 25959 1 222 . 1 1 25 25 ALA HB2 H 1 1.466 0.020 . 1 . . . A 25 ALA HB2 . 25959 1 223 . 1 1 25 25 ALA HB3 H 1 1.466 0.020 . 1 . . . A 25 ALA HB3 . 25959 1 224 . 1 1 25 25 ALA CA C 13 54.891 0.3 . 1 . . . A 25 ALA CA . 25959 1 225 . 1 1 25 25 ALA CB C 13 18.060 0.3 . 1 . . . A 25 ALA CB . 25959 1 226 . 1 1 26 26 CYS H H 1 7.761 0.020 . 1 . . . A 26 CYS H . 25959 1 227 . 1 1 26 26 CYS HA H 1 4.138 0.020 . 1 . . . A 26 CYS HA . 25959 1 228 . 1 1 26 26 CYS HB2 H 1 2.854 0.020 . 1 . . . A 26 CYS HB2 . 25959 1 229 . 1 1 26 26 CYS HB3 H 1 3.612 0.020 . 1 . . . A 26 CYS HB3 . 25959 1 230 . 1 1 26 26 CYS CA C 13 60.160 0.3 . 1 . . . A 26 CYS CA . 25959 1 231 . 1 1 26 26 CYS CB C 13 35.207 0.3 . 1 . . . A 26 CYS CB . 25959 1 232 . 1 1 27 27 ILE H H 1 8.363 0.020 . 1 . . . A 27 ILE H . 25959 1 233 . 1 1 27 27 ILE HA H 1 3.725 0.020 . 1 . . . A 27 ILE HA . 25959 1 234 . 1 1 27 27 ILE HB H 1 1.840 0.020 . 1 . . . A 27 ILE HB . 25959 1 235 . 1 1 27 27 ILE HG12 H 1 1.085 0.020 . 2 . . . A 27 ILE HG12 . 25959 1 236 . 1 1 27 27 ILE HG13 H 1 1.719 0.020 . 2 . . . A 27 ILE HG13 . 25959 1 237 . 1 1 27 27 ILE HG21 H 1 0.902 0.020 . 1 . . . A 27 ILE HG21 . 25959 1 238 . 1 1 27 27 ILE HG22 H 1 0.902 0.020 . 1 . . . A 27 ILE HG22 . 25959 1 239 . 1 1 27 27 ILE HG23 H 1 0.902 0.020 . 1 . . . A 27 ILE HG23 . 25959 1 240 . 1 1 27 27 ILE HD11 H 1 0.802 0.020 . 1 . . . A 27 ILE HD11 . 25959 1 241 . 1 1 27 27 ILE HD12 H 1 0.802 0.020 . 1 . . . A 27 ILE HD12 . 25959 1 242 . 1 1 27 27 ILE HD13 H 1 0.802 0.020 . 1 . . . A 27 ILE HD13 . 25959 1 243 . 1 1 27 27 ILE CA C 13 65.188 0.3 . 1 . . . A 27 ILE CA . 25959 1 244 . 1 1 27 27 ILE CB C 13 38.232 0.3 . 1 . . . A 27 ILE CB . 25959 1 245 . 1 1 27 27 ILE CG1 C 13 29.756 0.3 . 1 . . . A 27 ILE CG1 . 25959 1 246 . 1 1 27 27 ILE CG2 C 13 14.695 0.3 . 1 . . . A 27 ILE CG2 . 25959 1 247 . 1 1 27 27 ILE CD1 C 13 13.901 0.3 . 1 . . . A 27 ILE CD1 . 25959 1 248 . 1 1 28 28 GLY H H 1 8.037 0.020 . 1 . . . A 28 GLY H . 25959 1 249 . 1 1 28 28 GLY HA2 H 1 3.951 0.020 . 1 . . . A 28 GLY HA2 . 25959 1 250 . 1 1 28 28 GLY HA3 H 1 3.922 0.020 . 1 . . . A 28 GLY HA3 . 25959 1 251 . 1 1 28 28 GLY CA C 13 46.835 0.3 . 1 . . . A 28 GLY CA . 25959 1 252 . 1 1 29 29 LEU H H 1 7.457 0.020 . 1 . . . A 29 LEU H . 25959 1 253 . 1 1 29 29 LEU HA H 1 4.380 0.020 . 1 . . . A 29 LEU HA . 25959 1 254 . 1 1 29 29 LEU HB2 H 1 1.637 0.020 . 1 . . . A 29 LEU HB2 . 25959 1 255 . 1 1 29 29 LEU HB3 H 1 1.923 0.020 . 1 . . . A 29 LEU HB3 . 25959 1 256 . 1 1 29 29 LEU HG H 1 1.832 0.020 . 1 . . . A 29 LEU HG . 25959 1 257 . 1 1 29 29 LEU HD11 H 1 0.890 0.020 . 2 . . . A 29 LEU HD11 . 25959 1 258 . 1 1 29 29 LEU HD12 H 1 0.890 0.020 . 2 . . . A 29 LEU HD12 . 25959 1 259 . 1 1 29 29 LEU HD13 H 1 0.890 0.020 . 2 . . . A 29 LEU HD13 . 25959 1 260 . 1 1 29 29 LEU HD21 H 1 0.914 0.020 . 2 . . . A 29 LEU HD21 . 25959 1 261 . 1 1 29 29 LEU HD22 H 1 0.914 0.020 . 2 . . . A 29 LEU HD22 . 25959 1 262 . 1 1 29 29 LEU HD23 H 1 0.914 0.020 . 2 . . . A 29 LEU HD23 . 25959 1 263 . 1 1 29 29 LEU CA C 13 55.833 0.3 . 1 . . . A 29 LEU CA . 25959 1 264 . 1 1 29 29 LEU CB C 13 42.688 0.3 . 1 . . . A 29 LEU CB . 25959 1 265 . 1 1 29 29 LEU CG C 13 26.864 0.3 . 1 . . . A 29 LEU CG . 25959 1 266 . 1 1 29 29 LEU CD1 C 13 22.932 0.3 . 2 . . . A 29 LEU CD1 . 25959 1 267 . 1 1 29 29 LEU CD2 C 13 25.469 0.3 . 2 . . . A 29 LEU CD2 . 25959 1 268 . 1 1 30 30 CYS H H 1 7.869 0.020 . 1 . . . A 30 CYS H . 25959 1 269 . 1 1 30 30 CYS HA H 1 4.497 0.020 . 1 . . . A 30 CYS HA . 25959 1 270 . 1 1 30 30 CYS HB2 H 1 2.857 0.020 . 1 . . . A 30 CYS HB2 . 25959 1 271 . 1 1 30 30 CYS HB3 H 1 3.215 0.020 . 1 . . . A 30 CYS HB3 . 25959 1 272 . 1 1 30 30 CYS CA C 13 57.852 0.3 . 1 . . . A 30 CYS CA . 25959 1 273 . 1 1 30 30 CYS CB C 13 38.468 0.3 . 1 . . . A 30 CYS CB . 25959 1 274 . 1 1 31 31 ALA H H 1 8.506 0.020 . 1 . . . A 31 ALA H . 25959 1 275 . 1 1 31 31 ALA HA H 1 4.259 0.020 . 1 . . . A 31 ALA HA . 25959 1 276 . 1 1 31 31 ALA HB1 H 1 1.507 0.020 . 1 . . . A 31 ALA HB1 . 25959 1 277 . 1 1 31 31 ALA HB2 H 1 1.507 0.020 . 1 . . . A 31 ALA HB2 . 25959 1 278 . 1 1 31 31 ALA HB3 H 1 1.507 0.020 . 1 . . . A 31 ALA HB3 . 25959 1 279 . 1 1 31 31 ALA CA C 13 57.288 0.3 . 1 . . . A 31 ALA CA . 25959 1 280 . 1 1 31 31 ALA CB C 13 15.569 0.3 . 1 . . . A 31 ALA CB . 25959 1 281 . 1 1 32 32 PRO HA H 1 4.374 0.020 . 1 . . . A 32 PRO HA . 25959 1 282 . 1 1 32 32 PRO HB2 H 1 1.929 0.020 . 1 . . . A 32 PRO HB2 . 25959 1 283 . 1 1 32 32 PRO HB3 H 1 2.346 0.020 . 1 . . . A 32 PRO HB3 . 25959 1 284 . 1 1 32 32 PRO HG2 H 1 2.232 0.020 . 1 . . . A 32 PRO HG2 . 25959 1 285 . 1 1 32 32 PRO HG3 H 1 2.066 0.020 . 1 . . . A 32 PRO HG3 . 25959 1 286 . 1 1 32 32 PRO HD2 H 1 3.740 0.020 . 1 . . . A 32 PRO HD2 . 25959 1 287 . 1 1 32 32 PRO HD3 H 1 3.693 0.020 . 1 . . . A 32 PRO HD3 . 25959 1 288 . 1 1 32 32 PRO CA C 13 66.018 0.3 . 1 . . . A 32 PRO CA . 25959 1 289 . 1 1 32 32 PRO CB C 13 30.645 0.3 . 1 . . . A 32 PRO CB . 25959 1 290 . 1 1 32 32 PRO CG C 13 28.264 0.3 . 1 . . . A 32 PRO CG . 25959 1 291 . 1 1 32 32 PRO CD C 13 50.347 0.3 . 1 . . . A 32 PRO CD . 25959 1 292 . 1 1 33 33 ALA H H 1 7.427 0.020 . 1 . . . A 33 ALA H . 25959 1 293 . 1 1 33 33 ALA HA H 1 4.241 0.020 . 1 . . . A 33 ALA HA . 25959 1 294 . 1 1 33 33 ALA HB1 H 1 1.558 0.020 . 1 . . . A 33 ALA HB1 . 25959 1 295 . 1 1 33 33 ALA HB2 H 1 1.558 0.020 . 1 . . . A 33 ALA HB2 . 25959 1 296 . 1 1 33 33 ALA HB3 H 1 1.558 0.020 . 1 . . . A 33 ALA HB3 . 25959 1 297 . 1 1 33 33 ALA CA C 13 54.851 0.3 . 1 . . . A 33 ALA CA . 25959 1 298 . 1 1 33 33 ALA CB C 13 18.667 0.3 . 1 . . . A 33 ALA CB . 25959 1 299 . 1 1 34 34 CYS H H 1 8.137 0.020 . 1 . . . A 34 CYS H . 25959 1 300 . 1 1 34 34 CYS HA H 1 4.797 0.020 . 1 . . . A 34 CYS HA . 25959 1 301 . 1 1 34 34 CYS HB2 H 1 2.961 0.020 . 1 . . . A 34 CYS HB2 . 25959 1 302 . 1 1 34 34 CYS HB3 H 1 3.129 0.020 . 1 . . . A 34 CYS HB3 . 25959 1 303 . 1 1 34 34 CYS CB C 13 39.519 0.3 . 1 . . . A 34 CYS CB . 25959 1 304 . 1 1 35 35 LEU H H 1 7.968 0.020 . 1 . . . A 35 LEU H . 25959 1 305 . 1 1 35 35 LEU HA H 1 4.299 0.020 . 1 . . . A 35 LEU HA . 25959 1 306 . 1 1 35 35 LEU HB2 H 1 1.729 0.020 . 2 . . . A 35 LEU HB2 . 25959 1 307 . 1 1 35 35 LEU HB3 H 1 1.911 0.020 . 2 . . . A 35 LEU HB3 . 25959 1 308 . 1 1 35 35 LEU HG H 1 1.850 0.020 . 1 . . . A 35 LEU HG . 25959 1 309 . 1 1 35 35 LEU HD11 H 1 0.825 0.020 . 2 . . . A 35 LEU HD11 . 25959 1 310 . 1 1 35 35 LEU HD12 H 1 0.825 0.020 . 2 . . . A 35 LEU HD12 . 25959 1 311 . 1 1 35 35 LEU HD13 H 1 0.825 0.020 . 2 . . . A 35 LEU HD13 . 25959 1 312 . 1 1 35 35 LEU HD21 H 1 0.909 0.020 . 2 . . . A 35 LEU HD21 . 25959 1 313 . 1 1 35 35 LEU HD22 H 1 0.909 0.020 . 2 . . . A 35 LEU HD22 . 25959 1 314 . 1 1 35 35 LEU HD23 H 1 0.909 0.020 . 2 . . . A 35 LEU HD23 . 25959 1 315 . 1 1 35 35 LEU CA C 13 57.660 0.3 . 1 . . . A 35 LEU CA . 25959 1 316 . 1 1 35 35 LEU CB C 13 42.671 0.3 . 1 . . . A 35 LEU CB . 25959 1 317 . 1 1 35 35 LEU CG C 13 26.964 0.3 . 1 . . . A 35 LEU CG . 25959 1 318 . 1 1 35 35 LEU CD1 C 13 23.971 0.3 . 2 . . . A 35 LEU CD1 . 25959 1 319 . 1 1 35 35 LEU CD2 C 13 24.856 0.3 . 2 . . . A 35 LEU CD2 . 25959 1 320 . 1 1 36 36 THR H H 1 7.771 0.020 . 1 . . . A 36 THR H . 25959 1 321 . 1 1 36 36 THR HA H 1 4.372 0.020 . 1 . . . A 36 THR HA . 25959 1 322 . 1 1 36 36 THR HB H 1 4.416 0.020 . 1 . . . A 36 THR HB . 25959 1 323 . 1 1 36 36 THR HG21 H 1 1.286 0.020 . 1 . . . A 36 THR HG21 . 25959 1 324 . 1 1 36 36 THR HG22 H 1 1.286 0.020 . 1 . . . A 36 THR HG22 . 25959 1 325 . 1 1 36 36 THR HG23 H 1 1.286 0.020 . 1 . . . A 36 THR HG23 . 25959 1 326 . 1 1 36 36 THR CA C 13 62.615 0.3 . 1 . . . A 36 THR CA . 25959 1 327 . 1 1 36 36 THR CB C 13 69.567 0.3 . 1 . . . A 36 THR CB . 25959 1 328 . 1 1 36 36 THR CG2 C 13 21.849 0.3 . 1 . . . A 36 THR CG2 . 25959 1 329 . 1 1 37 37 SER H H 1 7.987 0.020 . 1 . . . A 37 SER H . 25959 1 330 . 1 1 37 37 SER HA H 1 4.535 0.020 . 1 . . . A 37 SER HA . 25959 1 331 . 1 1 37 37 SER HB2 H 1 3.949 0.020 . 2 . . . A 37 SER HB2 . 25959 1 332 . 1 1 37 37 SER HB3 H 1 4.006 0.020 . 2 . . . A 37 SER HB3 . 25959 1 333 . 1 1 37 37 SER CA C 13 58.861 0.3 . 1 . . . A 37 SER CA . 25959 1 334 . 1 1 37 37 SER CB C 13 64.134 0.3 . 1 . . . A 37 SER CB . 25959 1 335 . 1 1 38 38 ARG H H 1 7.854 0.020 . 1 . . . A 38 ARG H . 25959 1 336 . 1 1 38 38 ARG HA H 1 4.211 0.020 . 1 . . . A 38 ARG HA . 25959 1 337 . 1 1 38 38 ARG HB2 H 1 1.733 0.020 . 2 . . . A 38 ARG HB2 . 25959 1 338 . 1 1 38 38 ARG HB3 H 1 1.876 0.020 . 2 . . . A 38 ARG HB3 . 25959 1 339 . 1 1 38 38 ARG HG2 H 1 1.574 0.020 . 1 . . . A 38 ARG HG2 . 25959 1 340 . 1 1 38 38 ARG HG3 H 1 1.574 0.020 . 1 . . . A 38 ARG HG3 . 25959 1 341 . 1 1 38 38 ARG HD2 H 1 3.076 0.020 . 1 . . . A 38 ARG HD2 . 25959 1 342 . 1 1 38 38 ARG HD3 H 1 3.076 0.020 . 1 . . . A 38 ARG HD3 . 25959 1 343 . 1 1 38 38 ARG HE H 1 7.066 0.020 . 1 . . . A 38 ARG HE . 25959 1 344 . 1 1 38 38 ARG CA C 13 57.264 0.3 . 5 . . . A 38 ARG CA . 25959 1 345 . 1 1 38 38 ARG CB C 13 31.332 0.3 . 1 . . . A 38 ARG CB . 25959 1 346 . 1 1 38 38 ARG CG C 13 27.397 0.3 . 1 . . . A 38 ARG CG . 25959 1 347 . 1 1 38 38 ARG CD C 13 43.672 0.3 . 1 . . . A 38 ARG CD . 25959 1 stop_ save_