################################### # 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 16022 _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_H2O _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 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _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' . . . 16022 1 2 '2D 1H-1H TOCSY' . . . 16022 1 3 '2D 1H-1H NOESY' . . . 16022 1 4 '2D 1H-1H TOCSY' . . . 16022 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 2 $SPARKY . . 16022 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 ACE H1 H 1 2.157 0.001 . 1 . . . . 1 A CE . 16022 1 2 . 1 1 1 1 ACE H2 H 1 2.157 0.001 . 1 . . . . 1 A CE . 16022 1 3 . 1 1 1 1 ACE H3 H 1 2.157 0.001 . 1 . . . . 1 A CE . 16022 1 4 . 1 1 2 2 ALA H H 1 8.517 0.001 . 1 . . . . 1 A HN . 16022 1 5 . 1 1 2 2 ALA HA H 1 4.221 0.001 . 1 . . . . 1 A HA . 16022 1 6 . 1 1 2 2 ALA HB1 H 1 1.484 0.001 . 1 . . . . 1 A QB . 16022 1 7 . 1 1 2 2 ALA HB2 H 1 1.484 0.001 . 1 . . . . 1 A QB . 16022 1 8 . 1 1 2 2 ALA HB3 H 1 1.484 0.001 . 1 . . . . 1 A QB . 16022 1 9 . 1 1 2 2 ALA CA C 13 55.15 0.01 . 1 . . . . 1 A CA . 16022 1 10 . 1 1 2 2 ALA CB C 13 18.99 0.01 . 1 . . . . 1 A CB . 16022 1 11 . 1 1 3 3 LYS H H 1 8.516 0.001 . 1 . . . . 2 K HN . 16022 1 12 . 1 1 3 3 LYS HA H 1 4.218 0.001 . 1 . . . . 2 K HA . 16022 1 13 . 1 1 3 3 LYS HB2 H 1 1.904 0.001 . 2 . . . . 2 K HB2 . 16022 1 14 . 1 1 3 3 LYS HB3 H 1 1.703 0.001 . 2 . . . . 2 K HB3 . 16022 1 15 . 1 1 3 3 LYS HD2 H 1 1.569 0.001 . 2 . . . . 2 K QD . 16022 1 16 . 1 1 3 3 LYS HD3 H 1 1.569 0.001 . 2 . . . . 2 K QD . 16022 1 17 . 1 1 3 3 LYS HE2 H 1 3.008 0.001 . 2 . . . . 2 K QE . 16022 1 18 . 1 1 3 3 LYS HE3 H 1 3.008 0.001 . 2 . . . . 2 K QE . 16022 1 19 . 1 1 3 3 LYS HG2 H 1 1.420 0.001 . 2 . . . . 2 K QG . 16022 1 20 . 1 1 3 3 LYS HG3 H 1 1.420 0.001 . 2 . . . . 2 K QG . 16022 1 21 . 1 1 3 3 LYS HZ1 H 1 7.568 0.001 . 1 . . . . 2 K QZ . 16022 1 22 . 1 1 3 3 LYS HZ2 H 1 7.568 0.001 . 1 . . . . 2 K QZ . 16022 1 23 . 1 1 3 3 LYS HZ3 H 1 7.568 0.001 . 1 . . . . 2 K QZ . 16022 1 24 . 1 1 3 3 LYS CA C 13 58.26 0.01 . 1 . . . . 2 K CA . 16022 1 25 . 1 1 3 3 LYS CB C 13 29.21 0.01 . 1 . . . . 2 K CB . 16022 1 26 . 1 1 3 3 LYS CG C 13 25.28 0.01 . 1 . . . . 2 K CG . 16022 1 27 . 1 1 4 4 ALA H H 1 8.316 0.001 . 1 . . . . 3 A HN . 16022 1 28 . 1 1 4 4 ALA HA H 1 4.390 0.001 . 1 . . . . 3 A HA . 16022 1 29 . 1 1 4 4 ALA HB1 H 1 1.671 0.001 . 1 . . . . 3 A QB . 16022 1 30 . 1 1 4 4 ALA HB2 H 1 1.671 0.001 . 1 . . . . 3 A QB . 16022 1 31 . 1 1 4 4 ALA HB3 H 1 1.671 0.001 . 1 . . . . 3 A QB . 16022 1 32 . 1 1 4 4 ALA CA C 13 54.30 0.01 . 1 . . . . 3 A CA . 16022 1 33 . 1 1 4 4 ALA CB C 13 18.52 0.01 . 1 . . . . 3 A CB . 16022 1 34 . 1 1 5 5 ALA H H 1 8.569 0.001 . 1 . . . . 4 A HN . 16022 1 35 . 1 1 5 5 ALA HA H 1 3.840 0.001 . 1 . . . . 4 A HA . 16022 1 36 . 1 1 5 5 ALA HB1 H 1 1.229 0.001 . 1 . . . . 4 A QB . 16022 1 37 . 1 1 5 5 ALA HB2 H 1 1.229 0.001 . 1 . . . . 4 A QB . 16022 1 38 . 1 1 5 5 ALA HB3 H 1 1.229 0.001 . 1 . . . . 4 A QB . 16022 1 39 . 1 1 5 5 ALA CA C 13 55.35 0.01 . 1 . . . . 4 A CA . 16022 1 40 . 1 1 5 5 ALA CB C 13 17.46 0.01 . 1 . . . . 4 A CB . 16022 1 41 . 1 1 6 6 ALA H H 1 8.249 0.001 . 1 . . . . 5 A HN . 16022 1 42 . 1 1 6 6 ALA HA H 1 3.713 0.001 . 1 . . . . 5 A HA . 16022 1 43 . 1 1 6 6 ALA HB1 H 1 1.470 0.001 . 1 . . . . 5 A QB . 16022 1 44 . 1 1 6 6 ALA HB2 H 1 1.470 0.001 . 1 . . . . 5 A QB . 16022 1 45 . 1 1 6 6 ALA HB3 H 1 1.470 0.001 . 1 . . . . 5 A QB . 16022 1 46 . 1 1 6 6 ALA CA C 13 55.03 0.01 . 1 . . . . 5 A CA . 16022 1 47 . 1 1 6 6 ALA CB C 13 17.91 0.01 . 1 . . . . 5 A CB . 16022 1 48 . 1 1 7 7 ALA H H 1 7.764 0.001 . 1 . . . . 6 A HN . 16022 1 49 . 1 1 7 7 ALA HA H 1 4.135 0.001 . 1 . . . . 6 A HA . 16022 1 50 . 1 1 7 7 ALA HB1 H 1 1.539 0.001 . 1 . . . . 6 A QB . 16022 1 51 . 1 1 7 7 ALA HB2 H 1 1.539 0.001 . 1 . . . . 6 A QB . 16022 1 52 . 1 1 7 7 ALA HB3 H 1 1.539 0.001 . 1 . . . . 6 A QB . 16022 1 53 . 1 1 7 7 ALA CA C 13 54.76 0.01 . 1 . . . . 6 A CA . 16022 1 54 . 1 1 7 7 ALA CB C 13 18.22 0.01 . 1 . . . . 6 A CB . 16022 1 55 . 1 1 8 8 ALA H H 1 7.970 0.001 . 1 . . . . 7 A HN . 16022 1 56 . 1 1 8 8 ALA HA H 1 4.205 0.001 . 1 . . . . 7 A HA . 16022 1 57 . 1 1 8 8 ALA HB1 H 1 1.373 0.001 . 1 . . . . 7 A QB . 16022 1 58 . 1 1 8 8 ALA HB2 H 1 1.373 0.001 . 1 . . . . 7 A QB . 16022 1 59 . 1 1 8 8 ALA HB3 H 1 1.373 0.001 . 1 . . . . 7 A QB . 16022 1 60 . 1 1 8 8 ALA CA C 13 55.08 0.01 . 1 . . . . 7 A CA . 16022 1 61 . 1 1 8 8 ALA CB C 13 19.20 0.01 . 1 . . . . 7 A CB . 16022 1 62 . 1 1 9 9 ILE H H 1 8.206 0.001 . 1 . . . . 8 I HN . 16022 1 63 . 1 1 9 9 ILE HA H 1 3.431 0.001 . 1 . . . . 8 I HA . 16022 1 64 . 1 1 9 9 ILE HB H 1 1.320 0.001 . 1 . . . . 8 I HB . 16022 1 65 . 1 1 9 9 ILE HD11 H 1 0.035 0.001 . 1 . . . . 8 I QD1 . 16022 1 66 . 1 1 9 9 ILE HD12 H 1 0.035 0.001 . 1 . . . . 8 I QD1 . 16022 1 67 . 1 1 9 9 ILE HD13 H 1 0.035 0.001 . 1 . . . . 8 I QD1 . 16022 1 68 . 1 1 9 9 ILE HG12 H 1 0.619 0.001 . 2 . . . . 8 I HG12 . 16022 1 69 . 1 1 9 9 ILE HG13 H 1 0.292 0.001 . 2 . . . . 8 I HG13 . 16022 1 70 . 1 1 9 9 ILE HG21 H 1 -0.09 0.001 . 1 . . . . 8 I QG2 . 16022 1 71 . 1 1 9 9 ILE HG22 H 1 -0.09 0.001 . 1 . . . . 8 I QG2 . 16022 1 72 . 1 1 9 9 ILE HG23 H 1 -0.09 0.001 . 1 . . . . 8 I QG2 . 16022 1 73 . 1 1 9 9 ILE CA C 13 62.38 0.01 . 1 . . . . 8 I CA . 16022 1 74 . 1 1 9 9 ILE CB C 13 36.22 0.01 . 1 . . . . 8 I CB . 16022 1 75 . 1 1 9 9 ILE CD1 C 13 12.66 0.01 . 1 . . . . 8 I CD . 16022 1 76 . 1 1 9 9 ILE CG1 C 13 28.43 0.01 . 1 . . . . 8 I CG1 . 16022 1 77 . 1 1 9 9 ILE CG2 C 13 17.23 0.01 . 1 . . . . 8 I CG2 . 16022 1 78 . 1 1 10 10 LYS H H 1 7.526 0.001 . 1 . . . . 9 K HN . 16022 1 79 . 1 1 10 10 LYS HA H 1 3.934 0.001 . 1 . . . . 9 K HA . 16022 1 80 . 1 1 10 10 LYS HB2 H 1 1.907 0.001 . 2 . . . . 9 K HB2 . 16022 1 81 . 1 1 10 10 LYS HB3 H 1 1.738 0.001 . 2 . . . . 9 K HB3 . 16022 1 82 . 1 1 10 10 LYS HD2 H 1 1.474 0.001 . 2 . . . . 9 K QD . 16022 1 83 . 1 1 10 10 LYS HD3 H 1 1.474 0.001 . 2 . . . . 9 K QD . 16022 1 84 . 1 1 10 10 LYS HE2 H 1 3.033 0.001 . 2 . . . . 9 K QE . 16022 1 85 . 1 1 10 10 LYS HE3 H 1 3.033 0.001 . 2 . . . . 9 K QE . 16022 1 86 . 1 1 10 10 LYS HG2 H 1 1.626 0.001 . 2 . . . . 9 K QG . 16022 1 87 . 1 1 10 10 LYS HG3 H 1 1.626 0.001 . 2 . . . . 9 K QG . 16022 1 88 . 1 1 10 10 LYS HZ1 H 1 7.638 0.001 . 1 . . . . 9 K QZ . 16022 1 89 . 1 1 10 10 LYS HZ2 H 1 7.638 0.001 . 1 . . . . 9 K QZ . 16022 1 90 . 1 1 10 10 LYS HZ3 H 1 7.638 0.001 . 1 . . . . 9 K QZ . 16022 1 91 . 1 1 10 10 LYS CA C 13 59.79 0.01 . 1 . . . . 9 K CA . 16022 1 92 . 1 1 10 10 LYS CB C 13 29.48 0.01 . 1 . . . . 9 K CB . 16022 1 93 . 1 1 10 10 LYS CE C 13 41.97 0.01 . 1 . . . . 9 K CE . 16022 1 94 . 1 1 10 10 LYS CG C 13 25.63 0.01 . 1 . . . . 9 K CG . 16022 1 95 . 1 1 11 11 ALA H H 1 7.755 0.001 . 1 . . . . 10 A HN . 16022 1 96 . 1 1 11 11 ALA HA H 1 4.223 0.001 . 1 . . . . 10 A HA . 16022 1 97 . 1 1 11 11 ALA HB1 H 1 1.569 0.001 . 1 . . . . 10 A QB . 16022 1 98 . 1 1 11 11 ALA HB2 H 1 1.569 0.001 . 1 . . . . 10 A QB . 16022 1 99 . 1 1 11 11 ALA HB3 H 1 1.569 0.001 . 1 . . . . 10 A QB . 16022 1 100 . 1 1 11 11 ALA CA C 13 54.26 0.01 . 1 . . . . 10 A CA . 16022 1 101 . 1 1 11 11 ALA CB C 13 17.98 0.01 . 1 . . . . 10 A CB . 16022 1 102 . 1 1 12 12 ILE H H 1 8.540 0.001 . 1 . . . . 11 I HN . 16022 1 103 . 1 1 12 12 ILE HA H 1 3.528 0.001 . 1 . . . . 11 I HA . 16022 1 104 . 1 1 12 12 ILE HB H 1 1.789 0.001 . 1 . . . . 11 I HB . 16022 1 105 . 1 1 12 12 ILE HD11 H 1 0.644 0.001 . 1 . . . . 11 I QD1 . 16022 1 106 . 1 1 12 12 ILE HD12 H 1 0.644 0.001 . 1 . . . . 11 I QD1 . 16022 1 107 . 1 1 12 12 ILE HD13 H 1 0.644 0.001 . 1 . . . . 11 I QD1 . 16022 1 108 . 1 1 12 12 ILE HG12 H 1 0.852 0.001 . 2 . . . . 11 I HG12 . 16022 1 109 . 1 1 12 12 ILE HG13 H 1 2.151 0.001 . 2 . . . . 11 I HG13 . 16022 1 110 . 1 1 12 12 ILE HG21 H 1 0.747 0.001 . 1 . . . . 11 I QG2 . 16022 1 111 . 1 1 12 12 ILE HG22 H 1 0.747 0.001 . 1 . . . . 11 I QG2 . 16022 1 112 . 1 1 12 12 ILE HG23 H 1 0.747 0.001 . 1 . . . . 11 I QG2 . 16022 1 113 . 1 1 12 12 ILE CA C 13 65.94 0.01 . 1 . . . . 11 I CA . 16022 1 114 . 1 1 12 12 ILE CB C 13 38.22 0.01 . 1 . . . . 11 I CB . 16022 1 115 . 1 1 12 12 ILE CD1 C 13 13.96 0.01 . 1 . . . . 11 I CD . 16022 1 116 . 1 1 12 12 ILE CG1 C 13 30.31 0.01 . 1 . . . . 11 I CG1 . 16022 1 117 . 1 1 12 12 ILE CG2 C 13 17.19 0.01 . 1 . . . . 11 I CG2 . 16022 1 118 . 1 1 13 13 ALA H H 1 9.097 0.001 . 1 . . . . 12 A HN . 16022 1 119 . 1 1 13 13 ALA HA H 1 3.879 0.001 . 1 . . . . 12 A HA . 16022 1 120 . 1 1 13 13 ALA HB1 H 1 1.541 0.001 . 1 . . . . 12 A QB . 16022 1 121 . 1 1 13 13 ALA HB2 H 1 1.541 0.001 . 1 . . . . 12 A QB . 16022 1 122 . 1 1 13 13 ALA HB3 H 1 1.541 0.001 . 1 . . . . 12 A QB . 16022 1 123 . 1 1 13 13 ALA CA C 13 55.60 0.01 . 1 . . . . 12 A CA . 16022 1 124 . 1 1 14 14 ALA H H 1 7.791 0.001 . 1 . . . . 13 A HN . 16022 1 125 . 1 1 14 14 ALA HA H 1 4.234 0.001 . 1 . . . . 13 A HA . 16022 1 126 . 1 1 14 14 ALA HB1 H 1 1.575 0.001 . 1 . . . . 13 A QB . 16022 1 127 . 1 1 14 14 ALA HB2 H 1 1.575 0.001 . 1 . . . . 13 A QB . 16022 1 128 . 1 1 14 14 ALA HB3 H 1 1.575 0.001 . 1 . . . . 13 A QB . 16022 1 129 . 1 1 15 15 ILE H H 1 7.446 0.001 . 1 . . . . 14 I HN . 16022 1 130 . 1 1 15 15 ILE HA H 1 3.783 0.001 . 1 . . . . 14 I HA . 16022 1 131 . 1 1 15 15 ILE HB H 1 2.096 0.001 . 1 . . . . 14 I HB . 16022 1 132 . 1 1 15 15 ILE HD11 H 1 0.808 0.001 . 1 . . . . 14 I QD1 . 16022 1 133 . 1 1 15 15 ILE HD12 H 1 0.808 0.001 . 1 . . . . 14 I QD1 . 16022 1 134 . 1 1 15 15 ILE HD13 H 1 0.808 0.001 . 1 . . . . 14 I QD1 . 16022 1 135 . 1 1 15 15 ILE HG12 H 1 1.817 0.001 . 2 . . . . 14 I HG12 . 16022 1 136 . 1 1 15 15 ILE HG13 H 1 1.147 0.001 . 2 . . . . 14 I HG13 . 16022 1 137 . 1 1 15 15 ILE HG21 H 1 1.036 0.001 . 1 . . . . 14 I QG2 . 16022 1 138 . 1 1 15 15 ILE HG22 H 1 1.036 0.001 . 1 . . . . 14 I QG2 . 16022 1 139 . 1 1 15 15 ILE HG23 H 1 1.036 0.001 . 1 . . . . 14 I QG2 . 16022 1 140 . 1 1 15 15 ILE CA C 13 65.17 0.01 . 1 . . . . 14 I CA . 16022 1 141 . 1 1 15 15 ILE CB C 13 38.60 0.01 . 1 . . . . 14 I CB . 16022 1 142 . 1 1 15 15 ILE CD1 C 13 14.80 0.01 . 1 . . . . 14 I CD . 16022 1 143 . 1 1 15 15 ILE CG2 C 13 17.01 0.01 . 1 . . . . 14 I CG2 . 16022 1 144 . 1 1 16 16 ILE H H 1 8.076 0.001 . 1 . . . . 15 I HN . 16022 1 145 . 1 1 16 16 ILE HA H 1 4.196 0.001 . 1 . . . . 15 I HA . 16022 1 146 . 1 1 16 16 ILE HB H 1 2.349 0.001 . 1 . . . . 15 I HB . 16022 1 147 . 1 1 16 16 ILE HD11 H 1 0.683 0.001 . 1 . . . . 15 I QD1 . 16022 1 148 . 1 1 16 16 ILE HD12 H 1 0.683 0.001 . 1 . . . . 15 I QD1 . 16022 1 149 . 1 1 16 16 ILE HD13 H 1 0.683 0.001 . 1 . . . . 15 I QD1 . 16022 1 150 . 1 1 16 16 ILE HG12 H 1 1.757 0.001 . 2 . . . . 15 I HG12 . 16022 1 151 . 1 1 16 16 ILE HG13 H 1 1.285 0.001 . 2 . . . . 15 I HG13 . 16022 1 152 . 1 1 16 16 ILE HG21 H 1 1.047 0.001 . 1 . . . . 15 I QG2 . 16022 1 153 . 1 1 16 16 ILE HG22 H 1 1.047 0.001 . 1 . . . . 15 I QG2 . 16022 1 154 . 1 1 16 16 ILE HG23 H 1 1.047 0.001 . 1 . . . . 15 I QG2 . 16022 1 155 . 1 1 16 16 ILE CA C 13 62.13 0.01 . 1 . . . . 15 I CA . 16022 1 156 . 1 1 16 16 ILE CB C 13 36.37 0.01 . 1 . . . . 15 I CB . 16022 1 157 . 1 1 16 16 ILE CD1 C 13 10.68 0.01 . 1 . . . . 15 I CD . 16022 1 158 . 1 1 16 16 ILE CG1 C 13 28.24 0.01 . 1 . . . . 15 I CG1 . 16022 1 159 . 1 1 16 16 ILE CG2 C 13 18.32 0.01 . 1 . . . . 15 I CG2 . 16022 1 160 . 1 1 17 17 LYS H H 1 8.582 0.001 . 1 . . . . 16 K HN . 16022 1 161 . 1 1 17 17 LYS HA H 1 4.117 0.001 . 1 . . . . 16 K HA . 16022 1 162 . 1 1 17 17 LYS HB2 H 1 1.902 0.001 . 2 . . . . 16 K HB2 . 16022 1 163 . 1 1 17 17 LYS HB3 H 1 1.997 0.001 . 2 . . . . 16 K HB3 . 16022 1 164 . 1 1 17 17 LYS HD2 H 1 1.708 0.001 . 2 . . . . 16 K QD . 16022 1 165 . 1 1 17 17 LYS HD3 H 1 1.708 0.001 . 2 . . . . 16 K QD . 16022 1 166 . 1 1 17 17 LYS HE2 H 1 2.994 0.001 . 2 . . . . 16 K QE . 16022 1 167 . 1 1 17 17 LYS HE3 H 1 2.994 0.001 . 2 . . . . 16 K QE . 16022 1 168 . 1 1 17 17 LYS HG2 H 1 1.410 0.001 . 2 . . . . 16 K QG . 16022 1 169 . 1 1 17 17 LYS HG3 H 1 1.410 0.001 . 2 . . . . 16 K QG . 16022 1 170 . 1 1 17 17 LYS HZ1 H 1 7.573 0.001 . 1 . . . . 16 K QZ . 16022 1 171 . 1 1 17 17 LYS HZ2 H 1 7.573 0.001 . 1 . . . . 16 K QZ . 16022 1 172 . 1 1 17 17 LYS HZ3 H 1 7.573 0.001 . 1 . . . . 16 K QZ . 16022 1 173 . 1 1 17 17 LYS CA C 13 59.05 0.01 . 1 . . . . 16 K CA . 16022 1 174 . 1 1 17 17 LYS CB C 13 32.55 0.01 . 1 . . . . 16 K CB . 16022 1 175 . 1 1 17 17 LYS CE C 13 41.99 0.01 . 1 . . . . 16 K CE . 16022 1 176 . 1 1 18 18 ALA H H 1 8.211 0.001 . 1 . . . . 17 A HN . 16022 1 177 . 1 1 18 18 ALA HA H 1 4.102 0.001 . 1 . . . . 17 A HA . 16022 1 178 . 1 1 18 18 ALA HB1 H 1 1.508 0.001 . 1 . . . . 17 A QB . 16022 1 179 . 1 1 18 18 ALA HB2 H 1 1.508 0.001 . 1 . . . . 17 A QB . 16022 1 180 . 1 1 18 18 ALA HB3 H 1 1.508 0.001 . 1 . . . . 17 A QB . 16022 1 181 . 1 1 18 18 ALA CA C 13 54.66 0.01 . 1 . . . . 17 A CA . 16022 1 182 . 1 1 19 19 GLY H H 1 7.391 0.001 . 1 . . . . 18 G HN . 16022 1 183 . 1 1 19 19 GLY HA2 H 1 3.692 0.001 . 2 . . . . 18 G HA1 . 16022 1 184 . 1 1 19 19 GLY HA3 H 1 2.785 0.001 . 2 . . . . 18 G HA2 . 16022 1 185 . 1 1 20 20 GLY H H 1 7.391 0.001 . 1 . . . . 19 G HN . 16022 1 186 . 1 1 20 20 GLY HA2 H 1 3.717 0.001 . 2 . . . . 19 G QA . 16022 1 187 . 1 1 20 20 GLY HA3 H 1 3.717 0.001 . 2 . . . . 19 G QA . 16022 1 188 . 1 1 20 20 GLY CA C 13 44.33 0.01 . 1 . . . . 19 G CA . 16022 1 189 . 1 1 21 21 TRP H H 1 7.300 0.01 . 1 . . . . 20 W HN . 16022 1 190 . 1 1 21 21 TRP HA H 1 4.550 0.001 . 1 . . . . 20 W HA . 16022 1 191 . 1 1 21 21 TRP HB2 H 1 3.014 0.001 . 2 . . . . 20 W HB2 . 16022 1 192 . 1 1 21 21 TRP HB3 H 1 3.284 0.001 . 2 . . . . 20 W HB3 . 16022 1 193 . 1 1 21 21 TRP HD1 H 1 7.294 0.001 . 1 . . . . 20 W HD1 . 16022 1 194 . 1 1 21 21 TRP HE1 H 1 10.207 0.001 . 1 . . . . 20 W HE1 . 16022 1 195 . 1 1 21 21 TRP HE3 H 1 7.821 0.01 . 1 . . . . 20 W HE3 . 16022 1 196 . 1 1 21 21 TRP HH2 H 1 6.948 0.01 . 1 . . . . 20 W HH2 . 16022 1 197 . 1 1 21 21 TRP HZ2 H 1 7.279 0.01 . 1 . . . . 20 W HZ2 . 16022 1 198 . 1 1 21 21 TRP HZ3 H 1 6.940 0.01 . 1 . . . . 20 W HZ3 . 16022 1 199 . 1 1 21 21 TRP CA C 13 58.78 0.01 . 1 . . . . 20 W CA . 16022 1 200 . 1 1 21 21 TRP CB C 13 29.32 0.01 . 1 . . . . 20 W CB . 16022 1 201 . 1 1 22 22 NH2 HN1 H 1 7.156 0.01 . 2 . . . . 20 W HE . 16022 1 202 . 1 1 22 22 NH2 HN2 H 1 7.738 0.01 . 2 . . . . 20 W HE . 16022 1 stop_ save_