################################### # 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 19856 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'spectral resolution' _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 19856 1 2 '2D 1H-1H TOCSY' . . . 19856 1 3 '2D 1H-1H NOESY' . . . 19856 1 4 '2D 1H-13C HSQC aliphatic' . . . 19856 1 5 '2D 1H-13C HSQC aromatic' . . . 19856 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 4.045 0.01 . 2 . . . A 1 GLY HA2 . 19856 1 2 . 1 1 1 1 GLY HA3 H 1 3.862 0.01 . 2 . . . A 1 GLY HA3 . 19856 1 3 . 1 1 1 1 GLY CA C 13 43.584 0.10 . 1 . . . A 1 GLY CA . 19856 1 4 . 1 1 2 2 LEU HA H 1 3.998 0.01 . 1 . . . A 2 LEU HA . 19856 1 5 . 1 1 2 2 LEU HB2 H 1 1.611 0.01 . 2 . . . A 2 LEU HB2 . 19856 1 6 . 1 1 2 2 LEU HB3 H 1 1.505 0.01 . 2 . . . A 2 LEU HB3 . 19856 1 7 . 1 1 2 2 LEU HG H 1 1.516 0.01 . 1 . . . A 2 LEU HG . 19856 1 8 . 1 1 2 2 LEU HD11 H 1 0.859 0.01 . 2 . . . A 2 LEU HD11 . 19856 1 9 . 1 1 2 2 LEU HD12 H 1 0.859 0.01 . 2 . . . A 2 LEU HD12 . 19856 1 10 . 1 1 2 2 LEU HD13 H 1 0.859 0.01 . 2 . . . A 2 LEU HD13 . 19856 1 11 . 1 1 2 2 LEU HD21 H 1 0.786 0.01 . 2 . . . A 2 LEU HD21 . 19856 1 12 . 1 1 2 2 LEU HD22 H 1 0.786 0.01 . 2 . . . A 2 LEU HD22 . 19856 1 13 . 1 1 2 2 LEU HD23 H 1 0.786 0.01 . 2 . . . A 2 LEU HD23 . 19856 1 14 . 1 1 2 2 LEU CA C 13 58.480 0.10 . 1 . . . A 2 LEU CA . 19856 1 15 . 1 1 2 2 LEU CB C 13 42.447 0.10 . 1 . . . A 2 LEU CB . 19856 1 16 . 1 1 2 2 LEU CG C 13 27.291 0.10 . 1 . . . A 2 LEU CG . 19856 1 17 . 1 1 2 2 LEU CD1 C 13 24.371 0.10 . 2 . . . A 2 LEU CD1 . 19856 1 18 . 1 1 2 2 LEU CD2 C 13 25.077 0.10 . 2 . . . A 2 LEU CD2 . 19856 1 19 . 1 1 3 3 PHE H H 1 8.946 0.01 . 1 . . . A 3 PHE H . 19856 1 20 . 1 1 3 3 PHE HA H 1 4.165 0.01 . 1 . . . A 3 PHE HA . 19856 1 21 . 1 1 3 3 PHE HB2 H 1 3.159 0.01 . 2 . . . A 3 PHE HB2 . 19856 1 22 . 1 1 3 3 PHE HB3 H 1 3.120 0.01 . 2 . . . A 3 PHE HB3 . 19856 1 23 . 1 1 3 3 PHE HD1 H 1 7.233 0.01 . 3 . . . A 3 PHE HD1 . 19856 1 24 . 1 1 3 3 PHE HE1 H 1 7.136 0.01 . 3 . . . A 3 PHE HE1 . 19856 1 25 . 1 1 3 3 PHE HE2 H 1 7.136 0.01 . 3 . . . A 3 PHE HE2 . 19856 1 26 . 1 1 3 3 PHE CA C 13 61.601 0.10 . 1 . . . A 3 PHE CA . 19856 1 27 . 1 1 3 3 PHE CB C 13 37.969 0.10 . 1 . . . A 3 PHE CB . 19856 1 28 . 1 1 3 3 PHE CD1 C 13 131.466 0.10 . 3 . . . A 3 PHE CD1 . 19856 1 29 . 1 1 4 4 GLY H H 1 8.199 0.01 . 1 . . . A 4 GLY H . 19856 1 30 . 1 1 4 4 GLY HA2 H 1 3.961 0.01 . 2 . . . A 4 GLY HA2 . 19856 1 31 . 1 1 4 4 GLY HA3 H 1 3.807 0.01 . 2 . . . A 4 GLY HA3 . 19856 1 32 . 1 1 4 4 GLY CA C 13 46.903 0.10 . 1 . . . A 4 GLY CA . 19856 1 33 . 1 1 5 5 VAL H H 1 7.715 0.01 . 1 . . . A 5 VAL H . 19856 1 34 . 1 1 5 5 VAL HA H 1 3.785 0.01 . 1 . . . A 5 VAL HA . 19856 1 35 . 1 1 5 5 VAL HB H 1 2.198 0.01 . 1 . . . A 5 VAL HB . 19856 1 36 . 1 1 5 5 VAL HG11 H 1 1.049 0.01 . 2 . . . A 5 VAL HG11 . 19856 1 37 . 1 1 5 5 VAL HG12 H 1 1.049 0.01 . 2 . . . A 5 VAL HG12 . 19856 1 38 . 1 1 5 5 VAL HG13 H 1 1.049 0.01 . 2 . . . A 5 VAL HG13 . 19856 1 39 . 1 1 5 5 VAL HG21 H 1 0.913 0.01 . 2 . . . A 5 VAL HG21 . 19856 1 40 . 1 1 5 5 VAL HG22 H 1 0.913 0.01 . 2 . . . A 5 VAL HG22 . 19856 1 41 . 1 1 5 5 VAL HG23 H 1 0.913 0.01 . 2 . . . A 5 VAL HG23 . 19856 1 42 . 1 1 5 5 VAL CA C 13 65.813 0.10 . 1 . . . A 5 VAL CA . 19856 1 43 . 1 1 5 5 VAL CB C 13 31.877 0.10 . 1 . . . A 5 VAL CB . 19856 1 44 . 1 1 5 5 VAL CG1 C 13 22.490 0.10 . 2 . . . A 5 VAL CG1 . 19856 1 45 . 1 1 5 5 VAL CG2 C 13 21.498 0.10 . 2 . . . A 5 VAL CG2 . 19856 1 46 . 1 1 6 6 LEU H H 1 8.016 0.01 . 1 . . . A 6 LEU H . 19856 1 47 . 1 1 6 6 LEU HA H 1 3.973 0.01 . 1 . . . A 6 LEU HA . 19856 1 48 . 1 1 6 6 LEU HB2 H 1 1.819 0.01 . 2 . . . A 6 LEU HB2 . 19856 1 49 . 1 1 6 6 LEU HB3 H 1 1.422 0.01 . 2 . . . A 6 LEU HB3 . 19856 1 50 . 1 1 6 6 LEU HG H 1 1.808 0.01 . 1 . . . A 6 LEU HG . 19856 1 51 . 1 1 6 6 LEU HD11 H 1 0.793 0.01 . 2 . . . A 6 LEU HD11 . 19856 1 52 . 1 1 6 6 LEU HD12 H 1 0.793 0.01 . 2 . . . A 6 LEU HD12 . 19856 1 53 . 1 1 6 6 LEU HD13 H 1 0.793 0.01 . 2 . . . A 6 LEU HD13 . 19856 1 54 . 1 1 6 6 LEU HD21 H 1 0.772 0.01 . 2 . . . A 6 LEU HD21 . 19856 1 55 . 1 1 6 6 LEU HD22 H 1 0.772 0.01 . 2 . . . A 6 LEU HD22 . 19856 1 56 . 1 1 6 6 LEU HD23 H 1 0.772 0.01 . 2 . . . A 6 LEU HD23 . 19856 1 57 . 1 1 6 6 LEU CA C 13 57.499 0.10 . 1 . . . A 6 LEU CA . 19856 1 58 . 1 1 6 6 LEU CB C 13 41.484 0.10 . 1 . . . A 6 LEU CB . 19856 1 59 . 1 1 6 6 LEU CG C 13 26.847 0.10 . 1 . . . A 6 LEU CG . 19856 1 60 . 1 1 6 6 LEU CD1 C 13 25.442 0.10 . 2 . . . A 6 LEU CD1 . 19856 1 61 . 1 1 6 6 LEU CD2 C 13 23.200 0.10 . 2 . . . A 6 LEU CD2 . 19856 1 62 . 1 1 7 7 ALA H H 1 8.133 0.01 . 1 . . . A 7 ALA H . 19856 1 63 . 1 1 7 7 ALA HA H 1 3.893 0.01 . 1 . . . A 7 ALA HA . 19856 1 64 . 1 1 7 7 ALA HB1 H 1 1.373 0.01 . 1 . . . A 7 ALA HB1 . 19856 1 65 . 1 1 7 7 ALA HB2 H 1 1.373 0.01 . 1 . . . A 7 ALA HB2 . 19856 1 66 . 1 1 7 7 ALA HB3 H 1 1.373 0.01 . 1 . . . A 7 ALA HB3 . 19856 1 67 . 1 1 7 7 ALA CA C 13 54.876 0.10 . 1 . . . A 7 ALA CA . 19856 1 68 . 1 1 7 7 ALA CB C 13 18.387 0.10 . 1 . . . A 7 ALA CB . 19856 1 69 . 1 1 8 8 LYS H H 1 7.355 0.01 . 1 . . . A 8 LYS H . 19856 1 70 . 1 1 8 8 LYS HA H 1 4.188 0.01 . 1 . . . A 8 LYS HA . 19856 1 71 . 1 1 8 8 LYS HB2 H 1 1.989 0.01 . 2 . . . A 8 LYS HB2 . 19856 1 72 . 1 1 8 8 LYS HB3 H 1 1.950 0.01 . 2 . . . A 8 LYS HB3 . 19856 1 73 . 1 1 8 8 LYS HG2 H 1 1.608 0.01 . 2 . . . A 8 LYS HG2 . 19856 1 74 . 1 1 8 8 LYS HG3 H 1 1.497 0.01 . 2 . . . A 8 LYS HG3 . 19856 1 75 . 1 1 8 8 LYS HD2 H 1 1.687 0.01 . 2 . . . A 8 LYS HD2 . 19856 1 76 . 1 1 8 8 LYS HD3 H 1 1.687 0.01 . 2 . . . A 8 LYS HD3 . 19856 1 77 . 1 1 8 8 LYS HE2 H 1 2.957 0.01 . 2 . . . A 8 LYS HE2 . 19856 1 78 . 1 1 8 8 LYS HE3 H 1 2.957 0.01 . 2 . . . A 8 LYS HE3 . 19856 1 79 . 1 1 8 8 LYS CA C 13 57.941 0.10 . 1 . . . A 8 LYS CA . 19856 1 80 . 1 1 8 8 LYS CB C 13 33.039 0.10 . 1 . . . A 8 LYS CB . 19856 1 81 . 1 1 8 8 LYS CG C 13 25.210 0.10 . 1 . . . A 8 LYS CG . 19856 1 82 . 1 1 8 8 LYS CD C 13 29.190 0.10 . 1 . . . A 8 LYS CD . 19856 1 83 . 1 1 8 8 LYS CE C 13 42.124 0.10 . 1 . . . A 8 LYS CE . 19856 1 84 . 1 1 9 9 VAL H H 1 7.570 0.01 . 1 . . . A 9 VAL H . 19856 1 85 . 1 1 9 9 VAL HA H 1 4.306 0.01 . 1 . . . A 9 VAL HA . 19856 1 86 . 1 1 9 9 VAL HB H 1 2.289 0.01 . 1 . . . A 9 VAL HB . 19856 1 87 . 1 1 9 9 VAL HG11 H 1 0.944 0.01 . 2 . . . A 9 VAL HG11 . 19856 1 88 . 1 1 9 9 VAL HG12 H 1 0.944 0.01 . 2 . . . A 9 VAL HG12 . 19856 1 89 . 1 1 9 9 VAL HG13 H 1 0.944 0.01 . 2 . . . A 9 VAL HG13 . 19856 1 90 . 1 1 9 9 VAL HG21 H 1 0.988 0.01 . 2 . . . A 9 VAL HG21 . 19856 1 91 . 1 1 9 9 VAL HG22 H 1 0.988 0.01 . 2 . . . A 9 VAL HG22 . 19856 1 92 . 1 1 9 9 VAL HG23 H 1 0.988 0.01 . 2 . . . A 9 VAL HG23 . 19856 1 93 . 1 1 9 9 VAL CA C 13 61.850 0.10 . 1 . . . A 9 VAL CA . 19856 1 94 . 1 1 9 9 VAL CB C 13 32.635 0.10 . 1 . . . A 9 VAL CB . 19856 1 95 . 1 1 9 9 VAL CG1 C 13 21.590 0.10 . 2 . . . A 9 VAL CG1 . 19856 1 96 . 1 1 9 9 VAL CG2 C 13 20.332 0.10 . 2 . . . A 9 VAL CG2 . 19856 1 97 . 1 1 10 10 ALA H H 1 7.759 0.01 . 1 . . . A 10 ALA H . 19856 1 98 . 1 1 10 10 ALA HA H 1 4.381 0.01 . 1 . . . A 10 ALA HA . 19856 1 99 . 1 1 10 10 ALA HB1 H 1 1.457 0.01 . 1 . . . A 10 ALA HB1 . 19856 1 100 . 1 1 10 10 ALA HB2 H 1 1.457 0.01 . 1 . . . A 10 ALA HB2 . 19856 1 101 . 1 1 10 10 ALA HB3 H 1 1.457 0.01 . 1 . . . A 10 ALA HB3 . 19856 1 102 . 1 1 10 10 ALA CB C 13 18.925 0.10 . 1 . . . A 10 ALA CB . 19856 1 103 . 1 1 11 11 I4G CA C 13 53.969 0.10 . 1 . . . A 11 I4G CA . 19856 1 104 . 1 1 11 11 I4G CB C 13 58.822 0.10 . 1 . . . A 11 I4G CB . 19856 1 105 . 1 1 11 11 I4G CD1 C 13 22.448 0.10 . 2 . . . A 11 I4G CD1 . 19856 1 106 . 1 1 11 11 I4G CD2 C 13 21.958 0.10 . 2 . . . A 11 I4G CD2 . 19856 1 107 . 1 1 11 11 I4G HA2 H 1 4.039 0.01 . 2 . . . A 11 I4G HA2 . 19856 1 108 . 1 1 11 11 I4G HA3 H 1 3.958 0.01 . 2 . . . A 11 I4G HA3 . 19856 1 109 . 1 1 11 11 I4G HB2 H 1 3.421 0.01 . 2 . . . A 11 I4G HB2 . 19856 1 110 . 1 1 11 11 I4G HB3 H 1 3.358 0.01 . 2 . . . A 11 I4G HB3 . 19856 1 111 . 1 1 11 11 I4G HD1 H 1 0.953 0.01 . 2 . . . A 11 I4G HD1 . 19856 1 112 . 1 1 11 11 I4G HD2 H 1 0.896 0.01 . 2 . . . A 11 I4G HD2 . 19856 1 113 . 1 1 11 11 I4G HG H 1 1.981 0.01 . 2 . . . A 11 I4G HG . 19856 1 114 . 1 1 12 12 HIS HA H 1 4.596 0.01 . 1 . . . A 12 HIS HA . 19856 1 115 . 1 1 12 12 HIS HB2 H 1 3.237 0.01 . 2 . . . A 12 HIS HB2 . 19856 1 116 . 1 1 12 12 HIS HB3 H 1 3.191 0.01 . 2 . . . A 12 HIS HB3 . 19856 1 117 . 1 1 12 12 HIS HD2 H 1 7.137 0.01 . 1 . . . A 12 HIS HD2 . 19856 1 118 . 1 1 12 12 HIS HE1 H 1 8.149 0.01 . 1 . . . A 12 HIS HE1 . 19856 1 119 . 1 1 12 12 HIS CB C 13 29.667 0.10 . 1 . . . A 12 HIS CB . 19856 1 120 . 1 1 12 12 HIS CD2 C 13 119.916 0.10 . 1 . . . A 12 HIS CD2 . 19856 1 121 . 1 1 12 12 HIS CE1 C 13 137.894 0.10 . 1 . . . A 12 HIS CE1 . 19856 1 122 . 1 1 13 13 VAL H H 1 8.242 0.01 . 1 . . . A 13 VAL H . 19856 1 123 . 1 1 13 13 VAL HA H 1 3.728 0.01 . 1 . . . A 13 VAL HA . 19856 1 124 . 1 1 13 13 VAL HB H 1 2.181 0.01 . 1 . . . A 13 VAL HB . 19856 1 125 . 1 1 13 13 VAL HG11 H 1 1.008 0.01 . 2 . . . A 13 VAL HG11 . 19856 1 126 . 1 1 13 13 VAL HG12 H 1 1.008 0.01 . 2 . . . A 13 VAL HG12 . 19856 1 127 . 1 1 13 13 VAL HG13 H 1 1.008 0.01 . 2 . . . A 13 VAL HG13 . 19856 1 128 . 1 1 13 13 VAL HG21 H 1 0.906 0.01 . 2 . . . A 13 VAL HG21 . 19856 1 129 . 1 1 13 13 VAL HG22 H 1 0.906 0.01 . 2 . . . A 13 VAL HG22 . 19856 1 130 . 1 1 13 13 VAL HG23 H 1 0.906 0.01 . 2 . . . A 13 VAL HG23 . 19856 1 131 . 1 1 13 13 VAL CA C 13 65.941 0.10 . 1 . . . A 13 VAL CA . 19856 1 132 . 1 1 13 13 VAL CB C 13 32.053 0.10 . 1 . . . A 13 VAL CB . 19856 1 133 . 1 1 13 13 VAL CG1 C 13 22.584 0.10 . 2 . . . A 13 VAL CG1 . 19856 1 134 . 1 1 13 13 VAL CG2 C 13 21.528 0.10 . 2 . . . A 13 VAL CG2 . 19856 1 135 . 1 1 14 14 VAL H H 1 8.234 0.01 . 1 . . . A 14 VAL H . 19856 1 136 . 1 1 14 14 VAL HA H 1 3.572 0.01 . 1 . . . A 14 VAL HA . 19856 1 137 . 1 1 14 14 VAL HB H 1 2.115 0.01 . 1 . . . A 14 VAL HB . 19856 1 138 . 1 1 14 14 VAL HG11 H 1 1.012 0.01 . 2 . . . A 14 VAL HG11 . 19856 1 139 . 1 1 14 14 VAL HG12 H 1 1.012 0.01 . 2 . . . A 14 VAL HG12 . 19856 1 140 . 1 1 14 14 VAL HG13 H 1 1.012 0.01 . 2 . . . A 14 VAL HG13 . 19856 1 141 . 1 1 14 14 VAL HG21 H 1 0.929 0.01 . 2 . . . A 14 VAL HG21 . 19856 1 142 . 1 1 14 14 VAL HG22 H 1 0.929 0.01 . 2 . . . A 14 VAL HG22 . 19856 1 143 . 1 1 14 14 VAL HG23 H 1 0.929 0.01 . 2 . . . A 14 VAL HG23 . 19856 1 144 . 1 1 14 14 VAL CA C 13 66.827 0.10 . 1 . . . A 14 VAL CA . 19856 1 145 . 1 1 14 14 VAL CB C 13 31.394 0.10 . 1 . . . A 14 VAL CB . 19856 1 146 . 1 1 14 14 VAL CG1 C 13 22.937 0.10 . 2 . . . A 14 VAL CG1 . 19856 1 147 . 1 1 14 14 VAL CG2 C 13 21.522 0.10 . 2 . . . A 14 VAL CG2 . 19856 1 148 . 1 1 15 15 GLY H H 1 8.285 0.01 . 1 . . . A 15 GLY H . 19856 1 149 . 1 1 15 15 GLY HA2 H 1 3.878 0.01 . 2 . . . A 15 GLY HA2 . 19856 1 150 . 1 1 15 15 GLY HA3 H 1 3.784 0.01 . 2 . . . A 15 GLY HA3 . 19856 1 151 . 1 1 15 15 GLY CA C 13 47.066 0.10 . 1 . . . A 15 GLY CA . 19856 1 152 . 1 1 16 16 ALA H H 1 7.830 0.01 . 1 . . . A 16 ALA H . 19856 1 153 . 1 1 16 16 ALA HA H 1 4.291 0.01 . 1 . . . A 16 ALA HA . 19856 1 154 . 1 1 16 16 ALA HB1 H 1 1.504 0.01 . 1 . . . A 16 ALA HB1 . 19856 1 155 . 1 1 16 16 ALA HB2 H 1 1.504 0.01 . 1 . . . A 16 ALA HB2 . 19856 1 156 . 1 1 16 16 ALA HB3 H 1 1.504 0.01 . 1 . . . A 16 ALA HB3 . 19856 1 157 . 1 1 16 16 ALA CA C 13 54.931 0.10 . 1 . . . A 16 ALA CA . 19856 1 158 . 1 1 16 16 ALA CB C 13 18.502 0.10 . 1 . . . A 16 ALA CB . 19856 1 159 . 1 1 17 17 ILE H H 1 8.045 0.01 . 1 . . . A 17 ILE H . 19856 1 160 . 1 1 17 17 ILE HA H 1 3.745 0.01 . 1 . . . A 17 ILE HA . 19856 1 161 . 1 1 17 17 ILE HB H 1 2.067 0.01 . 1 . . . A 17 ILE HB . 19856 1 162 . 1 1 17 17 ILE HG12 H 1 1.948 0.01 . 2 . . . A 17 ILE HG12 . 19856 1 163 . 1 1 17 17 ILE HG13 H 1 1.076 0.01 . 2 . . . A 17 ILE HG13 . 19856 1 164 . 1 1 17 17 ILE HG21 H 1 0.991 0.01 . 1 . . . A 17 ILE HG21 . 19856 1 165 . 1 1 17 17 ILE HG22 H 1 0.991 0.01 . 1 . . . A 17 ILE HG22 . 19856 1 166 . 1 1 17 17 ILE HG23 H 1 0.991 0.01 . 1 . . . A 17 ILE HG23 . 19856 1 167 . 1 1 17 17 ILE HD11 H 1 0.821 0.01 . 1 . . . A 17 ILE HD11 . 19856 1 168 . 1 1 17 17 ILE HD12 H 1 0.821 0.01 . 1 . . . A 17 ILE HD12 . 19856 1 169 . 1 1 17 17 ILE HD13 H 1 0.821 0.01 . 1 . . . A 17 ILE HD13 . 19856 1 170 . 1 1 17 17 ILE CA C 13 65.356 0.10 . 1 . . . A 17 ILE CA . 19856 1 171 . 1 1 17 17 ILE CB C 13 38.103 0.10 . 1 . . . A 17 ILE CB . 19856 1 172 . 1 1 17 17 ILE CG1 C 13 29.280 0.10 . 1 . . . A 17 ILE CG1 . 19856 1 173 . 1 1 17 17 ILE CG2 C 13 18.063 0.10 . 1 . . . A 17 ILE CG2 . 19856 1 174 . 1 1 17 17 ILE CD1 C 13 13.698 0.10 . 1 . . . A 17 ILE CD1 . 19856 1 175 . 1 1 18 18 ALA H H 1 8.467 0.01 . 1 . . . A 18 ALA H . 19856 1 176 . 1 1 18 18 ALA HA H 1 4.035 0.01 . 1 . . . A 18 ALA HA . 19856 1 177 . 1 1 18 18 ALA HB1 H 1 1.499 0.01 . 1 . . . A 18 ALA HB1 . 19856 1 178 . 1 1 18 18 ALA HB2 H 1 1.499 0.01 . 1 . . . A 18 ALA HB2 . 19856 1 179 . 1 1 18 18 ALA HB3 H 1 1.499 0.01 . 1 . . . A 18 ALA HB3 . 19856 1 180 . 1 1 18 18 ALA CA C 13 55.415 0.10 . 1 . . . A 18 ALA CA . 19856 1 181 . 1 1 18 18 ALA CB C 13 18.502 0.10 . 1 . . . A 18 ALA CB . 19856 1 182 . 1 1 19 19 GLU H H 1 8.007 0.01 . 1 . . . A 19 GLU H . 19856 1 183 . 1 1 19 19 GLU HA H 1 3.984 0.01 . 1 . . . A 19 GLU HA . 19856 1 184 . 1 1 19 19 GLU HB2 H 1 2.057 0.01 . 2 . . . A 19 GLU HB2 . 19856 1 185 . 1 1 19 19 GLU HB3 H 1 1.957 0.01 . 2 . . . A 19 GLU HB3 . 19856 1 186 . 1 1 19 19 GLU HG2 H 1 2.255 0.01 . 2 . . . A 19 GLU HG2 . 19856 1 187 . 1 1 19 19 GLU HG3 H 1 2.152 0.01 . 2 . . . A 19 GLU HG3 . 19856 1 188 . 1 1 19 19 GLU CA C 13 58.406 0.10 . 1 . . . A 19 GLU CA . 19856 1 189 . 1 1 19 19 GLU CB C 13 29.818 0.10 . 1 . . . A 19 GLU CB . 19856 1 190 . 1 1 19 19 GLU CG C 13 36.122 0.10 . 1 . . . A 19 GLU CG . 19856 1 191 . 1 1 20 20 HIS H H 1 7.795 0.01 . 1 . . . A 20 HIS H . 19856 1 192 . 1 1 20 20 HIS HA H 1 4.265 0.01 . 1 . . . A 20 HIS HA . 19856 1 193 . 1 1 20 20 HIS HB2 H 1 2.942 0.01 . 2 . . . A 20 HIS HB2 . 19856 1 194 . 1 1 20 20 HIS HB3 H 1 2.942 0.01 . 2 . . . A 20 HIS HB3 . 19856 1 195 . 1 1 20 20 HIS HD2 H 1 6.161 0.01 . 1 . . . A 20 HIS HD2 . 19856 1 196 . 1 1 20 20 HIS HE1 H 1 8.263 0.01 . 1 . . . A 20 HIS HE1 . 19856 1 197 . 1 1 20 20 HIS CA C 13 58.390 0.10 . 1 . . . A 20 HIS CA . 19856 1 198 . 1 1 20 20 HIS CB C 13 29.560 0.10 . 1 . . . A 20 HIS CB . 19856 1 199 . 1 1 20 20 HIS CD2 C 13 119.863 0.10 . 1 . . . A 20 HIS CD2 . 19856 1 200 . 1 1 20 20 HIS CE1 C 13 137.526 0.10 . 1 . . . A 20 HIS CE1 . 19856 1 201 . 1 1 21 21 PHE H H 1 7.899 0.01 . 1 . . . A 21 PHE H . 19856 1 202 . 1 1 21 21 PHE HA H 1 4.423 0.01 . 1 . . . A 21 PHE HA . 19856 1 203 . 1 1 21 21 PHE HB2 H 1 3.294 0.01 . 2 . . . A 21 PHE HB2 . 19856 1 204 . 1 1 21 21 PHE HB3 H 1 2.860 0.01 . 2 . . . A 21 PHE HB3 . 19856 1 205 . 1 1 21 21 PHE HD1 H 1 7.455 0.01 . 3 . . . A 21 PHE HD1 . 19856 1 206 . 1 1 21 21 PHE HD2 H 1 7.455 0.01 . 3 . . . A 21 PHE HD2 . 19856 1 207 . 1 1 21 21 PHE HE1 H 1 7.262 0.01 . 3 . . . A 21 PHE HE1 . 19856 1 208 . 1 1 21 21 PHE HE2 H 1 7.262 0.01 . 3 . . . A 21 PHE HE2 . 19856 1 209 . 1 1 21 21 PHE HZ H 1 7.140 0.01 . 1 . . . A 21 PHE HZ . 19856 1 210 . 1 1 21 21 PHE CA C 13 58.818 0.10 . 1 . . . A 21 PHE CA . 19856 1 211 . 1 1 21 21 PHE CB C 13 40.237 0.10 . 1 . . . A 21 PHE CB . 19856 1 212 . 1 1 21 21 PHE CD1 C 13 132.277 0.10 . 3 . . . A 21 PHE CD1 . 19856 1 213 . 1 1 21 21 PHE CE1 C 13 130.940 0.10 . 3 . . . A 21 PHE CE1 . 19856 1 214 . 1 1 21 21 PHE CZ C 13 129.177 0.10 . 1 . . . A 21 PHE CZ . 19856 1 215 . 1 1 22 22 NH2 HN1 H 1 7.211 0.01 . 2 . . . A 22 NH2 HN1 . 19856 1 216 . 1 1 22 22 NH2 HN2 H 1 7.154 0.01 . 2 . . . A 22 NH2 HN2 . 19856 1 stop_ save_