################################### # 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 30702 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err 0 _Assigned_chem_shift_list.Chem_shift_2H_err 0 _Assigned_chem_shift_list.Chem_shift_19F_err 0 _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-1H TOCSY' . . . 30702 1 2 '2D 1H-1H NOESY' . . . 30702 1 3 '3D HNCACB' . . . 30702 1 4 '3D HN(CO)CA' . . . 30702 1 5 '2D 1H-15N HSQC' . . . 30702 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 ABA HA H 1 4.255 0.000 . 1 . . . . A 1 ABA HA . 30702 1 2 . 1 . 1 1 1 ABA HB2 H 1 3.854 0.001 . 1 . . . . A 1 ABA HB2 . 30702 1 3 . 1 . 1 1 1 ABA HG1 H 1 1.408 0.002 . 1 . . . . A 1 ABA HG1 . 30702 1 4 . 1 . 1 1 1 ABA HG2 H 1 1.408 0.002 . 1 . . . . A 1 ABA HG2 . 30702 1 5 . 1 . 1 1 1 ABA HG3 H 1 1.408 0.002 . 1 . . . . A 1 ABA HG3 . 30702 1 6 . 1 . 1 2 2 DBU HB H 1 5.929 0.002 . 1 . . . . A 2 DBU HB . 30702 1 7 . 1 . 1 2 2 DBU HG1 H 1 1.829 0.002 . 1 . . . . A 2 DBU HG1 . 30702 1 8 . 1 . 1 2 2 DBU HG2 H 1 1.829 0.002 . 1 . . . . A 2 DBU HG2 . 30702 1 9 . 1 . 1 2 2 DBU HG3 H 1 1.829 0.002 . 1 . . . . A 2 DBU HG3 . 30702 1 10 . 1 . 1 3 3 PRO HA H 1 4.418 0.002 . 1 . . . . A 3 PRO HA . 30702 1 11 . 1 . 1 3 3 PRO HB2 H 1 2.127 0.002 . 2 . . . . A 3 PRO HB2 . 30702 1 12 . 1 . 1 3 3 PRO HB3 H 1 2.415 0.001 . 2 . . . . A 3 PRO HB3 . 30702 1 13 . 1 . 1 3 3 PRO HG2 H 1 2.073 0.003 . 2 . . . . A 3 PRO HG2 . 30702 1 14 . 1 . 1 3 3 PRO HG3 H 1 2.073 0.003 . 2 . . . . A 3 PRO HG3 . 30702 1 15 . 1 . 1 3 3 PRO HD2 H 1 3.768 0.002 . 2 . . . . A 3 PRO HD2 . 30702 1 16 . 1 . 1 3 3 PRO HD3 H 1 3.977 0.002 . 2 . . . . A 3 PRO HD3 . 30702 1 17 . 1 . 1 4 4 ALA H H 1 8.209 0.014 . 1 . . . . A 4 ALA H . 30702 1 18 . 1 . 1 4 4 ALA HA H 1 4.258 0.001 . 1 . . . . A 4 ALA HA . 30702 1 19 . 1 . 1 4 4 ALA HB1 H 1 1.512 0.003 . 1 . . . . A 4 ALA HB1 . 30702 1 20 . 1 . 1 4 4 ALA HB2 H 1 1.512 0.003 . 1 . . . . A 4 ALA HB2 . 30702 1 21 . 1 . 1 4 4 ALA HB3 H 1 1.512 0.003 . 1 . . . . A 4 ALA HB3 . 30702 1 22 . 1 . 1 5 5 CYS H H 1 7.846 0.003 . 1 . . . . A 5 CYS H . 30702 1 23 . 1 . 1 5 5 CYS HA H 1 4.449 0.005 . 1 . . . . A 5 CYS HA . 30702 1 24 . 1 . 1 5 5 CYS HB2 H 1 2.610 0.003 . 2 . . . . A 5 CYS HB2 . 30702 1 25 . 1 . 1 5 5 CYS HB3 H 1 3.329 0.004 . 2 . . . . A 5 CYS HB3 . 30702 1 26 . 1 . 1 5 5 CYS N N 15 114.659 0.000 . 1 . . . . A 5 CYS N . 30702 1 27 . 1 . 1 6 6 PHE H H 1 8.170 0.002 . 1 . . . . A 6 PHE H . 30702 1 28 . 1 . 1 6 6 PHE HA H 1 4.393 0.004 . 1 . . . . A 6 PHE HA . 30702 1 29 . 1 . 1 6 6 PHE HB2 H 1 3.216 0.004 . 2 . . . . A 6 PHE HB2 . 30702 1 30 . 1 . 1 6 6 PHE HB3 H 1 3.295 0.005 . 2 . . . . A 6 PHE HB3 . 30702 1 31 . 1 . 1 6 6 PHE HD1 H 1 7.270 0.003 . 3 . . . . A 6 PHE HD1 . 30702 1 32 . 1 . 1 6 6 PHE HD2 H 1 7.270 0.003 . 3 . . . . A 6 PHE HD2 . 30702 1 33 . 1 . 1 6 6 PHE HE1 H 1 7.260 0.022 . 3 . . . . A 6 PHE HE1 . 30702 1 34 . 1 . 1 6 6 PHE HE2 H 1 7.260 0.022 . 3 . . . . A 6 PHE HE2 . 30702 1 35 . 1 . 1 6 6 PHE HZ H 1 7.209 0.003 . 1 . . . . A 6 PHE HZ . 30702 1 36 . 1 . 1 6 6 PHE CA C 13 60.592 0.000 . 1 . . . . A 6 PHE CA . 30702 1 37 . 1 . 1 6 6 PHE CB C 13 38.876 0.000 . 1 . . . . A 6 PHE CB . 30702 1 38 . 1 . 1 6 6 PHE N N 15 119.646 0.000 . 1 . . . . A 6 PHE N . 30702 1 39 . 1 . 1 7 7 DBU H H 1 9.428 0.003 . 1 . . . . A 7 DBU H . 30702 1 40 . 1 . 1 7 7 DBU N N 15 118.359 0.028 . 1 . . . . A 7 DBU N . 30702 1 41 . 1 . 1 7 7 DBU HB H 1 6.295 0.002 . 1 . . . . A 7 DBU HB . 30702 1 42 . 1 . 1 7 7 DBU HG1 H 1 1.670 0.004 . 1 . . . . A 7 DBU HG1 . 30702 1 43 . 1 . 1 7 7 DBU HG2 H 1 1.670 0.004 . 1 . . . . A 7 DBU HG2 . 30702 1 44 . 1 . 1 7 7 DBU HG3 H 1 1.670 0.004 . 1 . . . . A 7 DBU HG3 . 30702 1 45 . 1 . 1 8 8 ILE H H 1 7.891 0.004 . 1 . . . . A 8 ILE H . 30702 1 46 . 1 . 1 8 8 ILE HA H 1 3.906 0.002 . 1 . . . . A 8 ILE HA . 30702 1 47 . 1 . 1 8 8 ILE HB H 1 2.045 0.002 . 1 . . . . A 8 ILE HB . 30702 1 48 . 1 . 1 8 8 ILE HG12 H 1 1.286 0.119 . 2 . . . . A 8 ILE HG12 . 30702 1 49 . 1 . 1 8 8 ILE HG13 H 1 1.816 0.003 . 2 . . . . A 8 ILE HG13 . 30702 1 50 . 1 . 1 8 8 ILE HG21 H 1 1.122 0.137 . 1 . . . . A 8 ILE HG21 . 30702 1 51 . 1 . 1 8 8 ILE HG22 H 1 1.122 0.137 . 1 . . . . A 8 ILE HG22 . 30702 1 52 . 1 . 1 8 8 ILE HG23 H 1 1.122 0.137 . 1 . . . . A 8 ILE HG23 . 30702 1 53 . 1 . 1 8 8 ILE HD11 H 1 0.949 0.009 . 1 . . . . A 8 ILE HD11 . 30702 1 54 . 1 . 1 8 8 ILE HD12 H 1 0.949 0.009 . 1 . . . . A 8 ILE HD12 . 30702 1 55 . 1 . 1 8 8 ILE HD13 H 1 0.949 0.009 . 1 . . . . A 8 ILE HD13 . 30702 1 56 . 1 . 1 8 8 ILE CA C 13 64.352 0.000 . 1 . . . . A 8 ILE CA . 30702 1 57 . 1 . 1 8 8 ILE CB C 13 37.562 0.000 . 1 . . . . A 8 ILE CB . 30702 1 58 . 1 . 1 8 8 ILE N N 15 119.348 0.029 . 1 . . . . A 8 ILE N . 30702 1 59 . 1 . 1 9 9 GLY H H 1 8.067 0.006 . 1 . . . . A 9 GLY H . 30702 1 60 . 1 . 1 9 9 GLY HA2 H 1 3.713 0.003 . 2 . . . . A 9 GLY HA2 . 30702 1 61 . 1 . 1 9 9 GLY HA3 H 1 3.873 0.004 . 2 . . . . A 9 GLY HA3 . 30702 1 62 . 1 . 1 9 9 GLY CA C 13 46.809 0.033 . 1 . . . . A 9 GLY CA . 30702 1 63 . 1 . 1 10 10 LEU H H 1 8.071 0.006 . 1 . . . . A 10 LEU H . 30702 1 64 . 1 . 1 10 10 LEU HA H 1 4.076 0.004 . 1 . . . . A 10 LEU HA . 30702 1 65 . 1 . 1 10 10 LEU HB2 H 1 1.564 0.000 . 2 . . . . A 10 LEU HB2 . 30702 1 66 . 1 . 1 10 10 LEU HB3 H 1 1.910 0.000 . 2 . . . . A 10 LEU HB3 . 30702 1 67 . 1 . 1 10 10 LEU HG H 1 1.435 0.003 . 1 . . . . A 10 LEU HG . 30702 1 68 . 1 . 1 10 10 LEU HD11 H 1 0.768 0.004 . 2 . . . . A 10 LEU HD11 . 30702 1 69 . 1 . 1 10 10 LEU HD12 H 1 0.768 0.004 . 2 . . . . A 10 LEU HD12 . 30702 1 70 . 1 . 1 10 10 LEU HD13 H 1 0.768 0.004 . 2 . . . . A 10 LEU HD13 . 30702 1 71 . 1 . 1 10 10 LEU CA C 13 57.199 0.023 . 1 . . . . A 10 LEU CA . 30702 1 72 . 1 . 1 10 10 LEU CB C 13 41.784 0.046 . 1 . . . . A 10 LEU CB . 30702 1 73 . 1 . 1 10 10 LEU N N 15 120.310 0.018 . 1 . . . . A 10 LEU N . 30702 1 74 . 1 . 1 11 11 GLY H H 1 8.285 0.002 . 1 . . . . A 11 GLY H . 30702 1 75 . 1 . 1 11 11 GLY HA2 H 1 3.794 0.005 . 2 . . . . A 11 GLY HA2 . 30702 1 76 . 1 . 1 11 11 GLY HA3 H 1 3.919 0.006 . 2 . . . . A 11 GLY HA3 . 30702 1 77 . 1 . 1 11 11 GLY CA C 13 46.856 0.032 . 1 . . . . A 11 GLY CA . 30702 1 78 . 1 . 1 11 11 GLY N N 15 106.677 0.028 . 1 . . . . A 11 GLY N . 30702 1 79 . 1 . 1 12 12 VAL H H 1 8.483 0.002 . 1 . . . . A 12 VAL H . 30702 1 80 . 1 . 1 12 12 VAL HA H 1 3.701 0.002 . 1 . . . . A 12 VAL HA . 30702 1 81 . 1 . 1 12 12 VAL HB H 1 2.203 0.002 . 1 . . . . A 12 VAL HB . 30702 1 82 . 1 . 1 12 12 VAL HG11 H 1 1.108 0.002 . 1 . . . . A 12 VAL HG11 . 30702 1 83 . 1 . 1 12 12 VAL HG12 H 1 1.108 0.002 . 1 . . . . A 12 VAL HG12 . 30702 1 84 . 1 . 1 12 12 VAL HG13 H 1 1.108 0.002 . 1 . . . . A 12 VAL HG13 . 30702 1 85 . 1 . 1 12 12 VAL HG21 H 1 0.982 0.002 . 1 . . . . A 12 VAL HG21 . 30702 1 86 . 1 . 1 12 12 VAL HG22 H 1 0.982 0.002 . 1 . . . . A 12 VAL HG22 . 30702 1 87 . 1 . 1 12 12 VAL HG23 H 1 0.982 0.002 . 1 . . . . A 12 VAL HG23 . 30702 1 88 . 1 . 1 12 12 VAL CA C 13 66.579 0.000 . 1 . . . . A 12 VAL CA . 30702 1 89 . 1 . 1 12 12 VAL CB C 13 31.454 0.000 . 1 . . . . A 12 VAL CB . 30702 1 90 . 1 . 1 12 12 VAL N N 15 120.477 0.023 . 1 . . . . A 12 VAL N . 30702 1 91 . 1 . 1 13 13 GLY H H 1 8.592 0.004 . 1 . . . . A 13 GLY H . 30702 1 92 . 1 . 1 13 13 GLY HA2 H 1 3.833 0.004 . 2 . . . . A 13 GLY HA2 . 30702 1 93 . 1 . 1 13 13 GLY HA3 H 1 3.950 0.004 . 2 . . . . A 13 GLY HA3 . 30702 1 94 . 1 . 1 13 13 GLY CA C 13 47.125 0.036 . 1 . . . . A 13 GLY CA . 30702 1 95 . 1 . 1 13 13 GLY N N 15 107.079 0.010 . 1 . . . . A 13 GLY N . 30702 1 96 . 1 . 1 14 14 ALA H H 1 8.439 0.003 . 1 . . . . A 14 ALA H . 30702 1 97 . 1 . 1 14 14 ALA HA H 1 4.235 0.001 . 1 . . . . A 14 ALA HA . 30702 1 98 . 1 . 1 14 14 ALA HB1 H 1 1.564 0.001 . 1 . . . . A 14 ALA HB1 . 30702 1 99 . 1 . 1 14 14 ALA HB2 H 1 1.564 0.001 . 1 . . . . A 14 ALA HB2 . 30702 1 100 . 1 . 1 14 14 ALA HB3 H 1 1.564 0.001 . 1 . . . . A 14 ALA HB3 . 30702 1 101 . 1 . 1 14 14 ALA CA C 13 54.945 0.000 . 1 . . . . A 14 ALA CA . 30702 1 102 . 1 . 1 14 14 ALA CB C 13 17.774 0.000 . 1 . . . . A 14 ALA CB . 30702 1 103 . 1 . 1 14 14 ALA N N 15 123.652 0.014 . 1 . . . . A 14 ALA N . 30702 1 104 . 1 . 1 15 15 LEU H H 1 8.081 0.002 . 1 . . . . A 15 LEU H . 30702 1 105 . 1 . 1 15 15 LEU HA H 1 4.068 0.004 . 1 . . . . A 15 LEU HA . 30702 1 106 . 1 . 1 15 15 LEU HB2 H 1 1.797 0.048 . 2 . . . . A 15 LEU HB2 . 30702 1 107 . 1 . 1 15 15 LEU HB3 H 1 1.902 0.023 . 2 . . . . A 15 LEU HB3 . 30702 1 108 . 1 . 1 15 15 LEU HG H 1 1.665 0.004 . 1 . . . . A 15 LEU HG . 30702 1 109 . 1 . 1 15 15 LEU HD11 H 1 0.939 0.003 . 2 . . . . A 15 LEU HD11 . 30702 1 110 . 1 . 1 15 15 LEU HD12 H 1 0.939 0.003 . 2 . . . . A 15 LEU HD12 . 30702 1 111 . 1 . 1 15 15 LEU HD13 H 1 0.939 0.003 . 2 . . . . A 15 LEU HD13 . 30702 1 112 . 1 . 1 15 15 LEU HD21 H 1 0.906 0.002 . 2 . . . . A 15 LEU HD21 . 30702 1 113 . 1 . 1 15 15 LEU HD22 H 1 0.906 0.002 . 2 . . . . A 15 LEU HD22 . 30702 1 114 . 1 . 1 15 15 LEU HD23 H 1 0.906 0.002 . 2 . . . . A 15 LEU HD23 . 30702 1 115 . 1 . 1 15 15 LEU CA C 13 57.473 0.000 . 1 . . . . A 15 LEU CA . 30702 1 116 . 1 . 1 15 15 LEU CB C 13 41.700 0.000 . 1 . . . . A 15 LEU CB . 30702 1 117 . 1 . 1 15 15 LEU N N 15 118.460 0.010 . 1 . . . . A 15 LEU N . 30702 1 118 . 1 . 1 16 16 PHE H H 1 8.580 0.003 . 1 . . . . A 16 PHE H . 30702 1 119 . 1 . 1 16 16 PHE HA H 1 4.176 0.002 . 1 . . . . A 16 PHE HA . 30702 1 120 . 1 . 1 16 16 PHE HB2 H 1 3.226 0.004 . 2 . . . . A 16 PHE HB2 . 30702 1 121 . 1 . 1 16 16 PHE HB3 H 1 3.330 0.006 . 2 . . . . A 16 PHE HB3 . 30702 1 122 . 1 . 1 16 16 PHE HD1 H 1 7.336 0.002 . 3 . . . . A 16 PHE HD1 . 30702 1 123 . 1 . 1 16 16 PHE HD2 H 1 7.336 0.002 . 3 . . . . A 16 PHE HD2 . 30702 1 124 . 1 . 1 16 16 PHE HE1 H 1 7.187 0.003 . 3 . . . . A 16 PHE HE1 . 30702 1 125 . 1 . 1 16 16 PHE HE2 H 1 7.187 0.003 . 3 . . . . A 16 PHE HE2 . 30702 1 126 . 1 . 1 16 16 PHE HZ H 1 7.088 0.001 . 1 . . . . A 16 PHE HZ . 30702 1 127 . 1 . 1 16 16 PHE CA C 13 62.065 0.000 . 1 . . . . A 16 PHE CA . 30702 1 128 . 1 . 1 16 16 PHE CB C 13 39.303 0.000 . 1 . . . . A 16 PHE CB . 30702 1 129 . 1 . 1 16 16 PHE N N 15 118.565 0.014 . 1 . . . . A 16 PHE N . 30702 1 130 . 1 . 1 17 17 DAL H H 1 9.188 0.001 . 1 . . . . A 17 DAL H . 30702 1 131 . 1 . 1 17 17 DAL N N 15 121.042 0.010 . 1 . . . . A 17 DAL N . 30702 1 132 . 1 . 1 17 17 DAL HA H 1 4.025 0.004 . 1 . . . . A 17 DAL HA . 30702 1 133 . 1 . 1 17 17 DAL HB1 H 1 2.677 0.006 . 2 . . . . A 17 DAL HB1 . 30702 1 134 . 1 . 1 17 17 DAL HB2 H 1 2.677 0.006 . 2 . . . . A 17 DAL HB2 . 30702 1 135 . 1 . 1 18 18 ALA H H 1 8.590 0.003 . 1 . . . . A 18 ALA H . 30702 1 136 . 1 . 1 18 18 ALA HA H 1 3.971 0.002 . 1 . . . . A 18 ALA HA . 30702 1 137 . 1 . 1 18 18 ALA HB1 H 1 1.486 0.001 . 1 . . . . A 18 ALA HB1 . 30702 1 138 . 1 . 1 18 18 ALA HB2 H 1 1.486 0.001 . 1 . . . . A 18 ALA HB2 . 30702 1 139 . 1 . 1 18 18 ALA HB3 H 1 1.486 0.001 . 1 . . . . A 18 ALA HB3 . 30702 1 140 . 1 . 1 18 18 ALA CA C 13 55.200 0.000 . 1 . . . . A 18 ALA CA . 30702 1 141 . 1 . 1 18 18 ALA CB C 13 17.741 0.000 . 1 . . . . A 18 ALA CB . 30702 1 142 . 1 . 1 18 18 ALA N N 15 122.154 0.000 . 1 . . . . A 18 ALA N . 30702 1 143 . 1 . 1 19 19 LYS H H 1 7.252 0.003 . 1 . . . . A 19 LYS H . 30702 1 144 . 1 . 1 19 19 LYS HA H 1 4.045 0.005 . 1 . . . . A 19 LYS HA . 30702 1 145 . 1 . 1 19 19 LYS HB2 H 1 1.235 0.002 . 2 . . . . A 19 LYS HB2 . 30702 1 146 . 1 . 1 19 19 LYS HB3 H 1 1.235 0.002 . 2 . . . . A 19 LYS HB3 . 30702 1 147 . 1 . 1 19 19 LYS HG2 H 1 0.794 0.008 . 2 . . . . A 19 LYS HG2 . 30702 1 148 . 1 . 1 19 19 LYS HG3 H 1 0.932 0.005 . 2 . . . . A 19 LYS HG3 . 30702 1 149 . 1 . 1 19 19 LYS HD2 H 1 1.400 0.005 . 2 . . . . A 19 LYS HD2 . 30702 1 150 . 1 . 1 19 19 LYS HD3 H 1 1.400 0.005 . 2 . . . . A 19 LYS HD3 . 30702 1 151 . 1 . 1 19 19 LYS HE2 H 1 2.707 0.002 . 2 . . . . A 19 LYS HE2 . 30702 1 152 . 1 . 1 19 19 LYS HE3 H 1 2.707 0.002 . 2 . . . . A 19 LYS HE3 . 30702 1 153 . 1 . 1 19 19 LYS HZ1 H 1 7.753 0.002 . 4 . . . . A 19 LYS HZ1 . 30702 1 154 . 1 . 1 19 19 LYS HZ2 H 1 7.753 0.002 . 4 . . . . A 19 LYS HZ2 . 30702 1 155 . 1 . 1 19 19 LYS HZ3 H 1 7.753 0.002 . 4 . . . . A 19 LYS HZ3 . 30702 1 156 . 1 . 1 19 19 LYS CA C 13 57.320 0.000 . 1 . . . . A 19 LYS CA . 30702 1 157 . 1 . 1 19 19 LYS CB C 13 33.630 0.000 . 1 . . . . A 19 LYS CB . 30702 1 158 . 1 . 1 19 19 LYS N N 15 111.687 0.008 . 1 . . . . A 19 LYS N . 30702 1 159 . 1 . 1 20 20 PHE H H 1 8.038 0.004 . 1 . . . . A 20 PHE H . 30702 1 160 . 1 . 1 20 20 PHE HA H 1 4.849 0.002 . 1 . . . . A 20 PHE HA . 30702 1 161 . 1 . 1 20 20 PHE HB2 H 1 2.091 0.002 . 2 . . . . A 20 PHE HB2 . 30702 1 162 . 1 . 1 20 20 PHE HB3 H 1 3.172 0.003 . 2 . . . . A 20 PHE HB3 . 30702 1 163 . 1 . 1 20 20 PHE HD1 H 1 6.918 0.002 . 3 . . . . A 20 PHE HD1 . 30702 1 164 . 1 . 1 20 20 PHE HD2 H 1 6.918 0.002 . 3 . . . . A 20 PHE HD2 . 30702 1 165 . 1 . 1 20 20 PHE HE1 H 1 7.135 0.003 . 3 . . . . A 20 PHE HE1 . 30702 1 166 . 1 . 1 20 20 PHE HE2 H 1 7.135 0.003 . 3 . . . . A 20 PHE HE2 . 30702 1 167 . 1 . 1 20 20 PHE CA C 13 57.409 0.000 . 1 . . . . A 20 PHE CA . 30702 1 168 . 1 . 1 20 20 PHE CB C 13 41.142 0.000 . 1 . . . . A 20 PHE CB . 30702 1 169 . 1 . 1 20 20 PHE N N 15 111.792 0.006 . 1 . . . . A 20 PHE N . 30702 1 170 . 1 . 1 21 21 CYS H H 1 9.333 0.002 . 1 . . . . A 21 CYS H . 30702 1 171 . 1 . 1 21 21 CYS HA H 1 4.493 0.002 . 1 . . . . A 21 CYS HA . 30702 1 172 . 1 . 1 21 21 CYS HB2 H 1 2.665 0.002 . 2 . . . . A 21 CYS HB2 . 30702 1 173 . 1 . 1 21 21 CYS HB3 H 1 3.636 0.003 . 2 . . . . A 21 CYS HB3 . 30702 1 174 . 1 . 1 21 21 CYS N N 15 120.491 0.075 . 1 . . . . A 21 CYS N . 30702 1 stop_ save_