################################### # 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 52321 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Poecitoxin-1a_chem_shifts _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 2 '2D 1H-15N HSQC' . . . 52321 1 4 '2D 1H-1H TOCSY' . . . 52321 1 5 '2D DQF-COSY' . . . 52321 1 6 '2D 1H-1H NOESY' . . . 52321 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52321 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 GLU HA H 1 4.16 0.01 . 1 . . . . . 1 GLU HA . 52321 1 2 . 1 . 1 1 1 GLU HB2 H 1 2.19 0.01 . 2 . . . . . 1 GLU HB2 . 52321 1 3 . 1 . 1 1 1 GLU HB3 H 1 2.15 0.01 . 2 . . . . . 1 GLU HB3 . 52321 1 4 . 1 . 1 1 1 GLU HG2 H 1 2.46 0.01 . 1 . . . . . 1 GLU HG2 . 52321 1 5 . 1 . 1 1 1 GLU HG3 H 1 2.46 0.01 . 1 . . . . . 1 GLU HG3 . 52321 1 6 . 1 . 1 2 2 CYS H H 1 8.765 0.01 . 1 . . . . . 2 CYS H . 52321 1 7 . 1 . 1 2 2 CYS HA H 1 4.73 0.01 . 1 . . . . . 2 CYS HA . 52321 1 8 . 1 . 1 2 2 CYS HB2 H 1 3.17 0.01 . 2 . . . . . 2 CYS HB2 . 52321 1 9 . 1 . 1 2 2 CYS HB3 H 1 2.86 0.01 . 2 . . . . . 2 CYS HB3 . 52321 1 10 . 1 . 1 3 3 ARG H H 1 9.14 0.01 . 1 . . . . . 3 ARG H . 52321 1 11 . 1 . 1 3 3 ARG HA H 1 4.51 0.01 . 1 . . . . . 3 ARG HA . 52321 1 12 . 1 . 1 3 3 ARG HB2 H 1 2.08 0.01 . 1 . . . . . 3 ARG HB2 . 52321 1 13 . 1 . 1 3 3 ARG HB3 H 1 2.08 0.01 . 1 . . . . . 3 ARG HB3 . 52321 1 14 . 1 . 1 3 3 ARG HG2 H 1 1.79 0.01 . 2 . . . . . 3 ARG HG2 . 52321 1 15 . 1 . 1 3 3 ARG HG3 H 1 1.96 0.01 . 2 . . . . . 3 ARG HG3 . 52321 1 16 . 1 . 1 3 3 ARG HD2 H 1 3.26 0.01 . 2 . . . . . 3 ARG HD2 . 52321 1 17 . 1 . 1 3 3 ARG HD3 H 1 3.34 0.01 . 2 . . . . . 3 ARG HD3 . 52321 1 18 . 1 . 1 3 3 ARG HE H 1 7.27 0.01 . 1 . . . . . 3 ARG HE . 52321 1 19 . 1 . 1 4 4 GLN H H 1 8.23 0.01 . 1 . . . . . 4 GLN H . 52321 1 20 . 1 . 1 4 4 GLN HA H 1 4.05 0.01 . 1 . . . . . 4 GLN HA . 52321 1 21 . 1 . 1 4 4 GLN HB2 H 1 2.32 0.01 . 2 . . . . . 4 GLN HB2 . 52321 1 22 . 1 . 1 4 4 GLN HB3 H 1 1.87 0.01 . 2 . . . . . 4 GLN HB3 . 52321 1 23 . 1 . 1 4 4 GLN HG2 H 1 2.57 0.01 . 2 . . . . . 4 GLN HG2 . 52321 1 24 . 1 . 1 4 4 GLN HG3 H 1 2.46 0.01 . 2 . . . . . 4 GLN HG3 . 52321 1 25 . 1 . 1 4 4 GLN HE21 H 1 7.63 0.01 . 2 . . . . . 4 GLN HE21 . 52321 1 26 . 1 . 1 4 4 GLN HE22 H 1 6.83 0.01 . 2 . . . . . 4 GLN HE22 . 52321 1 27 . 1 . 1 5 5 MET H H 1 8.19 0.01 . 1 . . . . . 5 MET H . 52321 1 28 . 1 . 1 5 5 MET HA H 1 3.656 0.01 . 1 . . . . . 5 MET HA . 52321 1 29 . 1 . 1 5 5 MET HB2 H 1 1.74 0.01 . 2 . . . . . 5 MET HB2 . 52321 1 30 . 1 . 1 5 5 MET HB3 H 1 1.59 0.01 . 2 . . . . . 5 MET HB3 . 52321 1 31 . 1 . 1 5 5 MET HG2 H 1 1.935 0.01 . 2 . . . . . 5 MET HG2 . 52321 1 32 . 1 . 1 5 5 MET HG3 H 1 1.27 0.01 . 2 . . . . . 5 MET HG3 . 52321 1 33 . 1 . 1 5 5 MET HE1 H 1 1.86 0.01 . 1 . . . . . 5 MET ME . 52321 1 34 . 1 . 1 5 5 MET HE2 H 1 1.86 0.01 . 1 . . . . . 5 MET ME . 52321 1 35 . 1 . 1 5 5 MET HE3 H 1 1.86 0.01 . 1 . . . . . 5 MET ME . 52321 1 36 . 1 . 1 6 6 PHE H H 1 8.925 0.01 . 1 . . . . . 6 PHE H . 52321 1 37 . 1 . 1 6 6 PHE HA H 1 3.565 0.01 . 1 . . . . . 6 PHE HA . 52321 1 38 . 1 . 1 6 6 PHE HB2 H 1 3.42 0.01 . 1 . . . . . 6 PHE HB2 proR 52321 1 39 . 1 . 1 6 6 PHE HB3 H 1 3.00 0.01 . 1 . . . . . 6 PHE HB3 proS 52321 1 40 . 1 . 1 6 6 PHE HD1 H 1 6.60 0.01 . 3 . . . . . 6 PHE HD1 . 52321 1 41 . 1 . 1 6 6 PHE HD2 H 1 6.60 0.01 . 3 . . . . . 6 PHE HD2 . 52321 1 42 . 1 . 1 6 6 PHE HE1 H 1 7.245 0.01 . 3 . . . . . 6 PHE HE1 . 52321 1 43 . 1 . 1 6 6 PHE HE2 H 1 7.245 0.01 . 3 . . . . . 6 PHE HE2 . 52321 1 44 . 1 . 1 6 6 PHE HZ H 1 7.245 0.01 . 1 . . . . . 6 PHE HZ . 52321 1 45 . 1 . 1 7 7 GLY H H 1 9.01 0.01 . 1 . . . . . 7 GLY H . 52321 1 46 . 1 . 1 7 7 GLY HA2 H 1 4.23 0.01 . 1 . . . . . 7 GLY HA2 proR 52321 1 47 . 1 . 1 7 7 GLY HA3 H 1 3.515 0.01 . 1 . . . . . 7 GLY HA3 proS 52321 1 48 . 1 . 1 8 8 GLY H H 1 8.71 0.01 . 1 . . . . . 8 GLY H . 52321 1 49 . 1 . 1 8 8 GLY HA2 H 1 4.38 0.01 . 1 . . . . . 8 GLY HA2 proR 52321 1 50 . 1 . 1 8 8 GLY HA3 H 1 3.85 0.01 . 1 . . . . . 8 GLY HA3 proS 52321 1 51 . 1 . 1 9 9 CYS H H 1 7.77 0.01 . 1 . . . . . 9 CYS H . 52321 1 52 . 1 . 1 9 9 CYS HA H 1 5.09 0.01 . 1 . . . . . 9 CYS HA . 52321 1 53 . 1 . 1 9 9 CYS HB2 H 1 3.22 0.01 . 2 . . . . . 9 CYS HB2 . 52321 1 54 . 1 . 1 9 9 CYS HB3 H 1 3.18 0.01 . 2 . . . . . 9 CYS HB3 . 52321 1 55 . 1 . 1 10 10 THR H H 1 9.81 0.01 . 1 . . . . . 10 THR H . 52321 1 56 . 1 . 1 10 10 THR HA H 1 4.46 0.01 . 1 . . . . . 10 THR HA . 52321 1 57 . 1 . 1 10 10 THR HB H 1 4.21 0.01 . 1 . . . . . 10 THR HB . 52321 1 58 . 1 . 1 10 10 THR HG21 H 1 1.20 0.01 . 1 . . . . . 10 THR MG . 52321 1 59 . 1 . 1 10 10 THR HG22 H 1 1.20 0.01 . 1 . . . . . 10 THR MG . 52321 1 60 . 1 . 1 10 10 THR HG23 H 1 1.20 0.01 . 1 . . . . . 10 THR MG . 52321 1 61 . 1 . 1 11 11 LYS H H 1 7.82 0.01 . 1 . . . . . 11 LYS H . 52321 1 62 . 1 . 1 11 11 LYS HA H 1 4.71 0.01 . 1 . . . . . 11 LYS HA . 52321 1 63 . 1 . 1 11 11 LYS HB2 H 1 2.01 0.01 . 2 . . . . . 11 LYS HB2 . 52321 1 64 . 1 . 1 11 11 LYS HB3 H 1 1.78 0.01 . 2 . . . . . 11 LYS HB3 . 52321 1 65 . 1 . 1 11 11 LYS HG2 H 1 1.37 0.01 . 1 . . . . . 11 LYS HG2 . 52321 1 66 . 1 . 1 11 11 LYS HG3 H 1 1.37 0.01 . 1 . . . . . 11 LYS HG3 . 52321 1 67 . 1 . 1 11 11 LYS HD2 H 1 1.61 0.01 . 1 . . . . . 11 LYS HD2 . 52321 1 68 . 1 . 1 11 11 LYS HD3 H 1 1.61 0.01 . 1 . . . . . 11 LYS HD3 . 52321 1 69 . 1 . 1 11 11 LYS HE2 H 1 2.90 0.01 . 1 . . . . . 11 LYS HE2 . 52321 1 70 . 1 . 1 11 11 LYS HE3 H 1 2.90 0.01 . 1 . . . . . 11 LYS HE3 . 52321 1 71 . 1 . 1 12 12 ASP H H 1 8.89 0.01 . 1 . . . . . 12 ASP H . 52321 1 72 . 1 . 1 12 12 ASP HA H 1 4.14 0.01 . 1 . . . . . 12 ASP HA . 52321 1 73 . 1 . 1 12 12 ASP HB2 H 1 2.89 0.01 . 2 . . . . . 12 ASP HB2 . 52321 1 74 . 1 . 1 12 12 ASP HB3 H 1 2.69 0.01 . 2 . . . . . 12 ASP HB3 . 52321 1 75 . 1 . 1 13 13 SER H H 1 8.18 0.01 . 1 . . . . . 13 SER H . 52321 1 76 . 1 . 1 13 13 SER HA H 1 4.245 0.01 . 1 . . . . . 13 SER HA . 52321 1 77 . 1 . 1 13 13 SER HB2 H 1 4.06 0.01 . 2 . . . . . 13 SER HB2 . 52321 1 78 . 1 . 1 13 13 SER HB3 H 1 3.885 0.01 . 2 . . . . . 13 SER HB3 . 52321 1 79 . 1 . 1 14 14 GLU H H 1 7.44 0.01 . 1 . . . . . 14 GLU H . 52321 1 80 . 1 . 1 14 14 GLU HA H 1 4.26 0.01 . 1 . . . . . 14 GLU HA . 52321 1 81 . 1 . 1 14 14 GLU HB2 H 1 2.37 0.01 . 2 . . . . . 14 GLU HB2 . 52321 1 82 . 1 . 1 14 14 GLU HB3 H 1 2.15 0.01 . 2 . . . . . 14 GLU HB3 . 52321 1 83 . 1 . 1 14 14 GLU HG2 H 1 2.37 0.01 . 2 . . . . . 14 GLU HG2 . 52321 1 84 . 1 . 1 14 14 GLU HG3 H 1 2.21 0.01 . 2 . . . . . 14 GLU HG3 . 52321 1 85 . 1 . 1 15 15 CYS H H 1 8.03 0.01 . 1 . . . . . 15 CYS H . 52321 1 86 . 1 . 1 15 15 CYS HA H 1 5.16 0.01 . 1 . . . . . 15 CYS HA . 52321 1 87 . 1 . 1 15 15 CYS HB2 H 1 2.88 0.01 . 1 . . . . . 15 CYS HB2 proS 52321 1 88 . 1 . 1 15 15 CYS HB3 H 1 3.17 0.01 . 1 . . . . . 15 CYS HB3 proR 52321 1 89 . 1 . 1 16 16 CYS H H 1 8.97 0.01 . 1 . . . . . 16 CYS H . 52321 1 90 . 1 . 1 16 16 CYS HA H 1 4.60 0.01 . 1 . . . . . 16 CYS HA . 52321 1 91 . 1 . 1 16 16 CYS HB2 H 1 2.50 0.01 . 1 . . . . . 16 CYS HB2 proS 52321 1 92 . 1 . 1 16 16 CYS HB3 H 1 3.48 0.01 . 1 . . . . . 16 CYS HB3 proR 52321 1 93 . 1 . 1 17 17 ALA H H 1 7.85 0.01 . 1 . . . . . 17 ALA H . 52321 1 94 . 1 . 1 17 17 ALA HA H 1 3.98 0.01 . 1 . . . . . 17 ALA HA . 52321 1 95 . 1 . 1 17 17 ALA HB1 H 1 1.14 0.01 . 1 . . . . . 17 ALA MB . 52321 1 96 . 1 . 1 17 17 ALA HB2 H 1 1.14 0.01 . 1 . . . . . 17 ALA MB . 52321 1 97 . 1 . 1 17 17 ALA HB3 H 1 1.14 0.01 . 1 . . . . . 17 ALA MB . 52321 1 98 . 1 . 1 18 18 HIS H H 1 8.48 0.01 . 1 . . . . . 18 HIS H . 52321 1 99 . 1 . 1 18 18 HIS HA H 1 4.10 0.01 . 1 . . . . . 18 HIS HA . 52321 1 100 . 1 . 1 18 18 HIS HB2 H 1 3.63 0.01 . 2 . . . . . 18 HIS HB2 . 52321 1 101 . 1 . 1 18 18 HIS HB3 H 1 3.39 0.01 . 2 . . . . . 18 HIS HB3 . 52321 1 102 . 1 . 1 18 18 HIS HD2 H 1 7.17 0.01 . 1 . . . . . 18 HIS HD2 . 52321 1 103 . 1 . 1 18 18 HIS HE1 H 1 8.52 0.01 . 1 . . . . . 18 HIS HE1 . 52321 1 104 . 1 . 1 19 19 LEU H H 1 7.74 0.01 . 1 . . . . . 19 LEU H . 52321 1 105 . 1 . 1 19 19 LEU HA H 1 5.05 0.01 . 1 . . . . . 19 LEU HA . 52321 1 106 . 1 . 1 19 19 LEU HB2 H 1 2.17 0.01 . 1 . . . . . 19 LEU HB2 proR 52321 1 107 . 1 . 1 19 19 LEU HB3 H 1 1.10 0.01 . 1 . . . . . 19 LEU HB3 proS 52321 1 108 . 1 . 1 19 19 LEU HG H 1 1.49 0.01 . 1 . . . . . 19 LEU HG . 52321 1 109 . 1 . 1 19 19 LEU HD11 H 1 0.74 0.01 . 1 . . . . . 19 LEU MD1 proR 52321 1 110 . 1 . 1 19 19 LEU HD12 H 1 0.74 0.01 . 1 . . . . . 19 LEU MD1 proR 52321 1 111 . 1 . 1 19 19 LEU HD13 H 1 0.74 0.01 . 1 . . . . . 19 LEU MD1 proR 52321 1 112 . 1 . 1 19 19 LEU HD21 H 1 0.63 0.01 . 1 . . . . . 19 LEU MD2 proS 52321 1 113 . 1 . 1 19 19 LEU HD22 H 1 0.63 0.01 . 1 . . . . . 19 LEU MD2 proS 52321 1 114 . 1 . 1 19 19 LEU HD23 H 1 0.63 0.01 . 1 . . . . . 19 LEU MD2 proS 52321 1 115 . 1 . 1 20 20 GLY H H 1 8.96 0.01 . 1 . . . . . 20 GLY H . 52321 1 116 . 1 . 1 20 20 GLY HA2 H 1 4.35 0.01 . 1 . . . . . 20 GLY HA2 proR 52321 1 117 . 1 . 1 20 20 GLY HA3 H 1 3.67 0.01 . 1 . . . . . 20 GLY HA3 proS 52321 1 118 . 1 . 1 21 21 CYS H H 1 9.59 0.01 . 1 . . . . . 21 CYS H . 52321 1 119 . 1 . 1 21 21 CYS HA H 1 4.71 0.01 . 1 . . . . . 21 CYS HA . 52321 1 120 . 1 . 1 21 21 CYS HB2 H 1 2.70 0.01 . 2 . . . . . 21 CYS HB2 . 52321 1 121 . 1 . 1 21 21 CYS HB3 H 1 2.55 0.01 . 2 . . . . . 21 CYS HB3 . 52321 1 122 . 1 . 1 22 22 ARG H H 1 8.07 0.01 . 1 . . . . . 22 ARG H . 52321 1 123 . 1 . 1 22 22 ARG HA H 1 4.11 0.01 . 1 . . . . . 22 ARG HA . 52321 1 124 . 1 . 1 22 22 ARG HB2 H 1 2.14 0.01 . 2 . . . . . 22 ARG HB2 . 52321 1 125 . 1 . 1 22 22 ARG HB3 H 1 1.79 0.01 . 2 . . . . . 22 ARG HB3 . 52321 1 126 . 1 . 1 22 22 ARG HG2 H 1 1.71 0.01 . 1 . . . . . 22 ARG HG2 . 52321 1 127 . 1 . 1 22 22 ARG HG3 H 1 1.71 0.01 . 1 . . . . . 22 ARG HG3 . 52321 1 128 . 1 . 1 22 22 ARG HD2 H 1 2.94 0.01 . 2 . . . . . 22 ARG HD2 . 52321 1 129 . 1 . 1 22 22 ARG HD3 H 1 2.22 0.01 . 2 . . . . . 22 ARG HD3 . 52321 1 130 . 1 . 1 22 22 ARG HE H 1 7.05 0.01 . 1 . . . . . 22 ARG HE . 52321 1 131 . 1 . 1 23 23 THR H H 1 8.03 0.01 . 1 . . . . . 23 THR H . 52321 1 132 . 1 . 1 23 23 THR HA H 1 4.285 0.01 . 1 . . . . . 23 THR HA . 52321 1 133 . 1 . 1 23 23 THR HB H 1 4.54 0.01 . 1 . . . . . 23 THR HB . 52321 1 134 . 1 . 1 23 23 THR HG21 H 1 1.245 0.01 . 1 . . . . . 23 THR MG . 52321 1 135 . 1 . 1 23 23 THR HG22 H 1 1.245 0.01 . 1 . . . . . 23 THR MG . 52321 1 136 . 1 . 1 23 23 THR HG23 H 1 1.245 0.01 . 1 . . . . . 23 THR MG . 52321 1 137 . 1 . 1 24 24 LYS H H 1 7.22 0.01 . 1 . . . . . 24 LYS H . 52321 1 138 . 1 . 1 24 24 LYS HA H 1 4.61 0.01 . 1 . . . . . 24 LYS HA . 52321 1 139 . 1 . 1 24 24 LYS HB2 H 1 1.76 0.01 . 2 . . . . . 24 LYS HB2 . 52321 1 140 . 1 . 1 24 24 LYS HB3 H 1 1.57 0.01 . 2 . . . . . 24 LYS HB3 . 52321 1 141 . 1 . 1 24 24 LYS HG2 H 1 1.43 0.01 . 1 . . . . . 24 LYS HG2 . 52321 1 142 . 1 . 1 24 24 LYS HG3 H 1 1.43 0.01 . 1 . . . . . 24 LYS HG3 . 52321 1 143 . 1 . 1 24 24 LYS HD2 H 1 1.71 0.01 . 1 . . . . . 24 LYS HD2 . 52321 1 144 . 1 . 1 24 24 LYS HD3 H 1 1.71 0.01 . 1 . . . . . 24 LYS HD3 . 52321 1 145 . 1 . 1 24 24 LYS HE2 H 1 3.03 0.01 . 1 . . . . . 24 LYS HE2 . 52321 1 146 . 1 . 1 24 24 LYS HE3 H 1 3.03 0.01 . 1 . . . . . 24 LYS HE3 . 52321 1 147 . 1 . 1 25 25 TRP H H 1 8.30 0.01 . 1 . . . . . 25 TRP H . 52321 1 148 . 1 . 1 25 25 TRP HA H 1 3.09 0.01 . 1 . . . . . 25 TRP HA . 52321 1 149 . 1 . 1 25 25 TRP HB2 H 1 2.99 0.01 . 1 . . . . . 25 TRP HB2 . 52321 1 150 . 1 . 1 25 25 TRP HB3 H 1 2.99 0.01 . 1 . . . . . 25 TRP HB3 . 52321 1 151 . 1 . 1 25 25 TRP HD1 H 1 7.18 0.01 . 1 . . . . . 25 TRP HD1 . 52321 1 152 . 1 . 1 25 25 TRP HE1 H 1 10.21 0.01 . 1 . . . . . 25 TRP HE1 . 52321 1 153 . 1 . 1 25 25 TRP HE3 H 1 7.22 0.01 . 1 . . . . . 25 TRP HE3 . 52321 1 154 . 1 . 1 25 25 TRP HZ2 H 1 7.51 0.01 . 1 . . . . . 25 TRP HZ2 . 52321 1 155 . 1 . 1 25 25 TRP HZ3 H 1 7.13 0.01 . 1 . . . . . 25 TRP HZ3 . 52321 1 156 . 1 . 1 25 25 TRP HH2 H 1 7.25 0.01 . 1 . . . . . 25 TRP HH2 . 52321 1 157 . 1 . 1 26 26 PRO HA H 1 2.75 0.01 . 1 . . . . . 26 PRO HA . 52321 1 158 . 1 . 1 26 26 PRO HB2 H 1 1.31 0.01 . 1 . . . . . 26 PRO HB2 proR 52321 1 159 . 1 . 1 26 26 PRO HB3 H 1 0.82 0.01 . 1 . . . . . 26 PRO HB3 proS 52321 1 160 . 1 . 1 26 26 PRO HG2 H 1 1.43 0.01 . 1 . . . . . 26 PRO HG2 proS 52321 1 161 . 1 . 1 26 26 PRO HG3 H 1 0.99 0.01 . 1 . . . . . 26 PRO HG3 proR 52321 1 162 . 1 . 1 26 26 PRO HD2 H 1 3.18 0.01 . 1 . . . . . 26 PRO HD2 proS 52321 1 163 . 1 . 1 26 26 PRO HD3 H 1 3.00 0.01 . 1 . . . . . 26 PRO HD3 proR 52321 1 164 . 1 . 1 27 27 TYR H H 1 7.53 0.01 . 1 . . . . . 27 TYR H . 52321 1 165 . 1 . 1 27 27 TYR HA H 1 4.305 0.01 . 1 . . . . . 27 TYR HA . 52321 1 166 . 1 . 1 27 27 TYR HB2 H 1 3.11 0.01 . 1 . . . . . 27 TYR HB2 proR 52321 1 167 . 1 . 1 27 27 TYR HB3 H 1 3.305 0.01 . 1 . . . . . 27 TYR HB3 proS 52321 1 168 . 1 . 1 27 27 TYR HD1 H 1 7.19 0.01 . 3 . . . . . 27 TYR HD1 . 52321 1 169 . 1 . 1 27 27 TYR HD2 H 1 7.19 0.01 . 3 . . . . . 27 TYR HD2 . 52321 1 170 . 1 . 1 27 27 TYR HE1 H 1 6.85 0.01 . 3 . . . . . 27 TYR HE1 . 52321 1 171 . 1 . 1 27 27 TYR HE2 H 1 6.85 0.01 . 3 . . . . . 27 TYR HE2 . 52321 1 172 . 1 . 1 28 28 TYR H H 1 6.785 0.01 . 1 . . . . . 28 TYR H . 52321 1 173 . 1 . 1 28 28 TYR HA H 1 5.555 0.01 . 1 . . . . . 28 TYR HA . 52321 1 174 . 1 . 1 28 28 TYR HB2 H 1 2.675 0.01 . 1 . . . . . 28 TYR HB2 proR 52321 1 175 . 1 . 1 28 28 TYR HB3 H 1 2.76 0.01 . 1 . . . . . 28 TYR HB3 proS 52321 1 176 . 1 . 1 28 28 TYR HD1 H 1 6.86 0.01 . 3 . . . . . 28 TYR HD1 . 52321 1 177 . 1 . 1 28 28 TYR HD2 H 1 6.86 0.01 . 3 . . . . . 28 TYR HD2 . 52321 1 178 . 1 . 1 28 28 TYR HE1 H 1 6.68 0.01 . 3 . . . . . 28 TYR HE1 . 52321 1 179 . 1 . 1 28 28 TYR HE2 H 1 6.68 0.01 . 3 . . . . . 28 TYR HE2 . 52321 1 180 . 1 . 1 29 29 CYS H H 1 8.89 0.01 . 1 . . . . . 29 CYS H . 52321 1 181 . 1 . 1 29 29 CYS HA H 1 5.02 0.01 . 1 . . . . . 29 CYS HA . 52321 1 182 . 1 . 1 29 29 CYS HB2 H 1 3.00 0.01 . 1 . . . . . 29 CYS HB2 proS 52321 1 183 . 1 . 1 29 29 CYS HB3 H 1 2.66 0.01 . 1 . . . . . 29 CYS HB3 proR 52321 1 184 . 1 . 1 30 30 ALA H H 1 9.72 0.01 . 1 . . . . . 30 ALA H . 52321 1 185 . 1 . 1 30 30 ALA HA H 1 4.88 0.01 . 1 . . . . . 30 ALA HA . 52321 1 186 . 1 . 1 30 30 ALA HB1 H 1 1.51 0.01 . 1 . . . . . 30 ALA MB . 52321 1 187 . 1 . 1 30 30 ALA HB2 H 1 1.51 0.01 . 1 . . . . . 30 ALA MB . 52321 1 188 . 1 . 1 30 30 ALA HB3 H 1 1.51 0.01 . 1 . . . . . 30 ALA MB . 52321 1 189 . 1 . 1 31 31 TRP H H 1 8.585 0.01 . 1 . . . . . 31 TRP H . 52321 1 190 . 1 . 1 31 31 TRP HA H 1 4.84 0.01 . 1 . . . . . 31 TRP HA . 52321 1 191 . 1 . 1 31 31 TRP HB2 H 1 3.35 0.01 . 2 . . . . . 31 TRP HB2 . 52321 1 192 . 1 . 1 31 31 TRP HB3 H 1 3.18 0.01 . 2 . . . . . 31 TRP HB3 . 52321 1 193 . 1 . 1 31 31 TRP HD1 H 1 7.61 0.01 . 1 . . . . . 31 TRP HD1 . 52321 1 194 . 1 . 1 31 31 TRP HE1 H 1 10.46 0.01 . 1 . . . . . 31 TRP HE1 . 52321 1 195 . 1 . 1 31 31 TRP HE3 H 1 7.61 0.01 . 1 . . . . . 31 TRP HE3 . 52321 1 196 . 1 . 1 31 31 TRP HZ2 H 1 7.24 0.01 . 1 . . . . . 31 TRP HZ2 . 52321 1 197 . 1 . 1 31 31 TRP HZ3 H 1 7.13 0.01 . 1 . . . . . 31 TRP HZ3 . 52321 1 198 . 1 . 1 31 31 TRP HH2 H 1 7.13 0.01 . 1 . . . . . 31 TRP HH2 . 52321 1 199 . 1 . 1 32 32 ASP H H 1 8.215 0.01 . 1 . . . . . 32 ASP H . 52321 1 200 . 1 . 1 32 32 ASP HA H 1 4.45 0.01 . 1 . . . . . 32 ASP HA . 52321 1 201 . 1 . 1 32 32 ASP HB2 H 1 2.75 0.01 . 2 . . . . . 32 ASP HB2 . 52321 1 202 . 1 . 1 32 32 ASP HB3 H 1 2.32 0.01 . 2 . . . . . 32 ASP HB3 . 52321 1 203 . 1 . 1 33 33 GLY H H 1 6.46 0.01 . 1 . . . . . 33 GLY H . 52321 1 204 . 1 . 1 33 33 GLY HA2 H 1 3.65 0.01 . 2 . . . . . 33 GLY HA2 . 52321 1 205 . 1 . 1 33 33 GLY HA3 H 1 2.61 0.01 . 2 . . . . . 33 GLY HA3 . 52321 1 206 . 1 . 1 34 34 THR H H 1 8.075 0.01 . 1 . . . . . 34 THR H . 52321 1 207 . 1 . 1 34 34 THR HA H 1 4.44 0.01 . 1 . . . . . 34 THR HA . 52321 1 208 . 1 . 1 34 34 THR HB H 1 4.30 0.01 . 1 . . . . . 34 THR HB . 52321 1 209 . 1 . 1 34 34 THR HG21 H 1 1.135 0.01 . 1 . . . . . 34 THR MG . 52321 1 210 . 1 . 1 34 34 THR HG22 H 1 1.135 0.01 . 1 . . . . . 34 THR MG . 52321 1 211 . 1 . 1 34 34 THR HG23 H 1 1.135 0.01 . 1 . . . . . 34 THR MG . 52321 1 212 . 1 . 1 35 35 VAL H H 1 8.13 0.01 . 1 . . . . . 35 VAL H . 52321 1 213 . 1 . 1 35 35 VAL HA H 1 4.09 0.01 . 1 . . . . . 35 VAL HA . 52321 1 214 . 1 . 1 35 35 VAL HB H 1 2.00 0.01 . 1 . . . . . 35 VAL HB . 52321 1 215 . 1 . 1 35 35 VAL HG11 H 1 0.90 0.01 . 1 . . . . . 35 VAL MG1 . 52321 1 216 . 1 . 1 35 35 VAL HG12 H 1 0.90 0.01 . 1 . . . . . 35 VAL MG1 . 52321 1 217 . 1 . 1 35 35 VAL HG13 H 1 0.90 0.01 . 1 . . . . . 35 VAL MG1 . 52321 1 218 . 1 . 1 35 35 VAL HG21 H 1 0.90 0.01 . 1 . . . . . 35 VAL MG2 . 52321 1 219 . 1 . 1 35 35 VAL HG22 H 1 0.90 0.01 . 1 . . . . . 35 VAL MG2 . 52321 1 220 . 1 . 1 35 35 VAL HG23 H 1 0.90 0.01 . 1 . . . . . 35 VAL MG2 . 52321 1 stop_ save_