################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4552 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 ; Several unassigned signals were observed that may correspond to minor conformational species. ; _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 $sample_1 . 4552 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 ILE HA H 1 3.78 0.02 . 1 . . . . . . . . 4552 1 2 . 1 1 1 1 ILE HB H 1 1.93 0.02 . 1 . . . . . . . . 4552 1 3 . 1 1 1 1 ILE HG12 H 1 1.53 0.02 . 2 . . . . . . . . 4552 1 4 . 1 1 1 1 ILE HG13 H 1 1.17 0.02 . 2 . . . . . . . . 4552 1 5 . 1 1 1 1 ILE HG21 H 1 0.93 0.02 . 1 . . . . . . . . 4552 1 6 . 1 1 1 1 ILE HG22 H 1 0.93 0.02 . 1 . . . . . . . . 4552 1 7 . 1 1 1 1 ILE HG23 H 1 0.93 0.02 . 1 . . . . . . . . 4552 1 8 . 1 1 1 1 ILE HD11 H 1 0.88 0.02 . 1 . . . . . . . . 4552 1 9 . 1 1 1 1 ILE HD12 H 1 0.88 0.02 . 1 . . . . . . . . 4552 1 10 . 1 1 1 1 ILE HD13 H 1 0.88 0.02 . 1 . . . . . . . . 4552 1 11 . 1 1 2 2 LEU H H 1 8.55 0.02 . 1 . . . . . . . . 4552 1 12 . 1 1 2 2 LEU HA H 1 4.37 0.02 . 1 . . . . . . . . 4552 1 13 . 1 1 2 2 LEU HB2 H 1 1.45 0.02 . 2 . . . . . . . . 4552 1 14 . 1 1 2 2 LEU HB3 H 1 0.98 0.02 . 2 . . . . . . . . 4552 1 15 . 1 1 2 2 LEU HG H 1 1.62 0.02 . 1 . . . . . . . . 4552 1 16 . 1 1 2 2 LEU HD11 H 1 0.87 0.02 . 2 . . . . . . . . 4552 1 17 . 1 1 2 2 LEU HD12 H 1 0.87 0.02 . 2 . . . . . . . . 4552 1 18 . 1 1 2 2 LEU HD13 H 1 0.87 0.02 . 2 . . . . . . . . 4552 1 19 . 1 1 2 2 LEU HD21 H 1 0.81 0.02 . 2 . . . . . . . . 4552 1 20 . 1 1 2 2 LEU HD22 H 1 0.81 0.02 . 2 . . . . . . . . 4552 1 21 . 1 1 2 2 LEU HD23 H 1 0.81 0.02 . 2 . . . . . . . . 4552 1 22 . 1 1 3 3 PRO HA H 1 3.98 0.02 . 1 . . . . . . . . 4552 1 23 . 1 1 3 3 PRO HB2 H 1 1.85 0.02 . 2 . . . . . . . . 4552 1 24 . 1 1 3 3 PRO HB3 H 1 1.56 0.02 . 2 . . . . . . . . 4552 1 25 . 1 1 3 3 PRO HG2 H 1 1.73 0.02 . 2 . . . . . . . . 4552 1 26 . 1 1 3 3 PRO HG3 H 1 1.55 0.02 . 2 . . . . . . . . 4552 1 27 . 1 1 3 3 PRO HD2 H 1 3.57 0.02 . 2 . . . . . . . . 4552 1 28 . 1 1 3 3 PRO HD3 H 1 3.07 0.02 . 2 . . . . . . . . 4552 1 29 . 1 1 4 4 TRP H H 1 7.03 0.02 . 1 . . . . . . . . 4552 1 30 . 1 1 4 4 TRP HA H 1 4.39 0.02 . 1 . . . . . . . . 4552 1 31 . 1 1 4 4 TRP HB2 H 1 3.00 0.02 . 1 . . . . . . . . 4552 1 32 . 1 1 4 4 TRP HB3 H 1 3.00 0.02 . 1 . . . . . . . . 4552 1 33 . 1 1 4 4 TRP HD1 H 1 7.12 0.02 . 1 . . . . . . . . 4552 1 34 . 1 1 4 4 TRP HE1 H 1 10.31 0.02 . 1 . . . . . . . . 4552 1 35 . 1 1 4 4 TRP HE3 H 1 7.35 0.02 . 1 . . . . . . . . 4552 1 36 . 1 1 4 4 TRP HZ2 H 1 7.40 0.02 . 1 . . . . . . . . 4552 1 37 . 1 1 4 4 TRP HZ3 H 1 6.92 0.02 . 1 . . . . . . . . 4552 1 38 . 1 1 4 4 TRP HH2 H 1 7.03 0.02 . 1 . . . . . . . . 4552 1 39 . 1 1 5 5 LYS H H 1 7.62 0.02 . 1 . . . . . . . . 4552 1 40 . 1 1 5 5 LYS HA H 1 4.27 0.02 . 1 . . . . . . . . 4552 1 41 . 1 1 5 5 LYS HB2 H 1 1.67 0.02 . 2 . . . . . . . . 4552 1 42 . 1 1 5 5 LYS HB3 H 1 1.48 0.02 . 2 . . . . . . . . 4552 1 43 . 1 1 5 5 LYS HG2 H 1 1.12 0.02 . 1 . . . . . . . . 4552 1 44 . 1 1 5 5 LYS HG3 H 1 1.12 0.02 . 1 . . . . . . . . 4552 1 45 . 1 1 5 5 LYS HD2 H 1 1.55 0.02 . 1 . . . . . . . . 4552 1 46 . 1 1 5 5 LYS HD3 H 1 1.55 0.02 . 1 . . . . . . . . 4552 1 47 . 1 1 5 5 LYS HE2 H 1 2.87 0.02 . 1 . . . . . . . . 4552 1 48 . 1 1 5 5 LYS HE3 H 1 2.87 0.02 . 1 . . . . . . . . 4552 1 49 . 1 1 6 6 TRP H H 1 7.80 0.02 . 1 . . . . . . . . 4552 1 50 . 1 1 6 6 TRP HA H 1 4.70 0.02 . 1 . . . . . . . . 4552 1 51 . 1 1 6 6 TRP HB2 H 1 2.93 0.02 . 2 . . . . . . . . 4552 1 52 . 1 1 6 6 TRP HB3 H 1 2.85 0.02 . 2 . . . . . . . . 4552 1 53 . 1 1 6 6 TRP HD1 H 1 7.08 0.02 . 1 . . . . . . . . 4552 1 54 . 1 1 6 6 TRP HE1 H 1 10.19 0.02 . 1 . . . . . . . . 4552 1 55 . 1 1 6 6 TRP HE3 H 1 7.30 0.02 . 1 . . . . . . . . 4552 1 56 . 1 1 6 6 TRP HZ2 H 1 7.35 0.02 . 1 . . . . . . . . 4552 1 57 . 1 1 6 6 TRP HZ3 H 1 6.92 0.02 . 1 . . . . . . . . 4552 1 58 . 1 1 6 6 TRP HH2 H 1 7.02 0.02 . 1 . . . . . . . . 4552 1 59 . 1 1 7 7 PRO HA H 1 4.32 0.02 . 1 . . . . . . . . 4552 1 60 . 1 1 7 7 PRO HB2 H 1 2.06 0.02 . 2 . . . . . . . . 4552 1 61 . 1 1 7 7 PRO HB3 H 1 1.58 0.02 . 2 . . . . . . . . 4552 1 62 . 1 1 7 7 PRO HG2 H 1 1.80 0.02 . 2 . . . . . . . . 4552 1 63 . 1 1 7 7 PRO HG3 H 1 1.57 0.02 . 2 . . . . . . . . 4552 1 64 . 1 1 7 7 PRO HD2 H 1 3.75 0.02 . 2 . . . . . . . . 4552 1 65 . 1 1 7 7 PRO HD3 H 1 3.25 0.02 . 2 . . . . . . . . 4552 1 66 . 1 1 8 8 TRP H H 1 6.73 0.02 . 1 . . . . . . . . 4552 1 67 . 1 1 8 8 TRP HA H 1 4.55 0.02 . 1 . . . . . . . . 4552 1 68 . 1 1 8 8 TRP HB2 H 1 3.10 0.02 . 2 . . . . . . . . 4552 1 69 . 1 1 8 8 TRP HB3 H 1 3.01 0.02 . 2 . . . . . . . . 4552 1 70 . 1 1 8 8 TRP HD1 H 1 7.15 0.02 . 1 . . . . . . . . 4552 1 71 . 1 1 8 8 TRP HE1 H 1 10.34 0.02 . 1 . . . . . . . . 4552 1 72 . 1 1 8 8 TRP HE3 H 1 7.31 0.02 . 1 . . . . . . . . 4552 1 73 . 1 1 8 8 TRP HZ2 H 1 7.17 0.02 . 1 . . . . . . . . 4552 1 74 . 1 1 8 8 TRP HZ3 H 1 6.87 0.02 . 1 . . . . . . . . 4552 1 75 . 1 1 8 8 TRP HH2 H 1 6.92 0.02 . 1 . . . . . . . . 4552 1 76 . 1 1 9 9 TRP H H 1 7.51 0.02 . 1 . . . . . . . . 4552 1 77 . 1 1 9 9 TRP HA H 1 4.71 0.02 . 1 . . . . . . . . 4552 1 78 . 1 1 9 9 TRP HB2 H 1 2.97 0.02 . 2 . . . . . . . . 4552 1 79 . 1 1 9 9 TRP HB3 H 1 2.88 0.02 . 2 . . . . . . . . 4552 1 80 . 1 1 9 9 TRP HD1 H 1 7.16 0.02 . 1 . . . . . . . . 4552 1 81 . 1 1 9 9 TRP HE1 H 1 10.48 0.02 . 1 . . . . . . . . 4552 1 82 . 1 1 9 9 TRP HE3 H 1 7.51 0.02 . 1 . . . . . . . . 4552 1 83 . 1 1 9 9 TRP HZ2 H 1 7.47 0.02 . 1 . . . . . . . . 4552 1 84 . 1 1 9 9 TRP HZ3 H 1 6.96 0.02 . 1 . . . . . . . . 4552 1 85 . 1 1 9 9 TRP HH2 H 1 7.09 0.02 . 1 . . . . . . . . 4552 1 86 . 1 1 10 10 PRO HA H 1 4.11 0.02 . 1 . . . . . . . . 4552 1 87 . 1 1 10 10 PRO HB2 H 1 1.80 0.02 . 2 . . . . . . . . 4552 1 88 . 1 1 10 10 PRO HB3 H 1 1.14 0.02 . 2 . . . . . . . . 4552 1 89 . 1 1 10 10 PRO HG2 H 1 1.35 0.02 . 2 . . . . . . . . 4552 1 90 . 1 1 10 10 PRO HG3 H 1 0.94 0.02 . 2 . . . . . . . . 4552 1 91 . 1 1 10 10 PRO HD2 H 1 3.35 0.02 . 2 . . . . . . . . 4552 1 92 . 1 1 10 10 PRO HD3 H 1 2.65 0.02 . 2 . . . . . . . . 4552 1 93 . 1 1 11 11 TRP H H 1 6.46 0.02 . 1 . . . . . . . . 4552 1 94 . 1 1 11 11 TRP HA H 1 4.64 0.02 . 1 . . . . . . . . 4552 1 95 . 1 1 11 11 TRP HB2 H 1 3.30 0.02 . 2 . . . . . . . . 4552 1 96 . 1 1 11 11 TRP HB3 H 1 3.05 0.02 . 2 . . . . . . . . 4552 1 97 . 1 1 11 11 TRP HD1 H 1 7.19 0.02 . 1 . . . . . . . . 4552 1 98 . 1 1 11 11 TRP HE1 H 1 10.49 0.02 . 1 . . . . . . . . 4552 1 99 . 1 1 11 11 TRP HE3 H 1 6.90 0.02 . 1 . . . . . . . . 4552 1 100 . 1 1 11 11 TRP HZ2 H 1 7.21 0.02 . 1 . . . . . . . . 4552 1 101 . 1 1 11 11 TRP HZ3 H 1 6.61 0.02 . 1 . . . . . . . . 4552 1 102 . 1 1 11 11 TRP HH2 H 1 6.85 0.02 . 1 . . . . . . . . 4552 1 103 . 1 1 12 12 ARG H H 1 8.00 0.02 . 1 . . . . . . . . 4552 1 104 . 1 1 12 12 ARG HA H 1 4.37 0.02 . 1 . . . . . . . . 4552 1 105 . 1 1 12 12 ARG HB2 H 1 1.88 0.02 . 2 . . . . . . . . 4552 1 106 . 1 1 12 12 ARG HB3 H 1 1.78 0.02 . 2 . . . . . . . . 4552 1 107 . 1 1 12 12 ARG HG2 H 1 1.58 0.02 . 1 . . . . . . . . 4552 1 108 . 1 1 12 12 ARG HG3 H 1 1.58 0.02 . 1 . . . . . . . . 4552 1 109 . 1 1 12 12 ARG HD2 H 1 3.15 0.02 . 1 . . . . . . . . 4552 1 110 . 1 1 12 12 ARG HD3 H 1 3.15 0.02 . 1 . . . . . . . . 4552 1 111 . 1 1 12 12 ARG HE H 1 7.31 0.02 . 1 . . . . . . . . 4552 1 112 . 1 1 13 13 ARG H H 1 8.20 0.02 . 1 . . . . . . . . 4552 1 113 . 1 1 13 13 ARG HA H 1 4.29 0.02 . 1 . . . . . . . . 4552 1 114 . 1 1 13 13 ARG HB2 H 1 1.84 0.02 . 2 . . . . . . . . 4552 1 115 . 1 1 13 13 ARG HB3 H 1 1.72 0.02 . 2 . . . . . . . . 4552 1 116 . 1 1 13 13 ARG HG2 H 1 1.59 0.02 . 1 . . . . . . . . 4552 1 117 . 1 1 13 13 ARG HG3 H 1 1.59 0.02 . 1 . . . . . . . . 4552 1 118 . 1 1 13 13 ARG HD2 H 1 3.11 0.02 . 1 . . . . . . . . 4552 1 119 . 1 1 13 13 ARG HD3 H 1 3.11 0.02 . 1 . . . . . . . . 4552 1 120 . 1 1 13 13 ARG HE H 1 7.31 0.02 . 1 . . . . . . . . 4552 1 121 . 1 1 14 14 NH2 HN1 H 1 7.56 0.02 . 2 . . . . . . . . 4552 1 122 . 1 1 14 14 NH2 HN2 H 1 7.00 0.02 . 2 . . . . . . . . 4552 1 stop_ save_ ################################### # 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_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 4552 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 ; Several unassigned signals were observed that may correspond to minor conformational species. ; _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 $sample_2 . 4552 2 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 ILE HA H 1 3.89 0.02 . 1 . . . . . . . . 4552 2 2 . 1 1 1 1 ILE HB H 1 1.93 0.02 . 1 . . . . . . . . 4552 2 3 . 1 1 1 1 ILE HG12 H 1 1.47 0.02 . 2 . . . . . . . . 4552 2 4 . 1 1 1 1 ILE HG13 H 1 1.16 0.02 . 2 . . . . . . . . 4552 2 5 . 1 1 1 1 ILE HG21 H 1 0.95 0.02 . 1 . . . . . . . . 4552 2 6 . 1 1 1 1 ILE HG22 H 1 0.95 0.02 . 1 . . . . . . . . 4552 2 7 . 1 1 1 1 ILE HG23 H 1 0.95 0.02 . 1 . . . . . . . . 4552 2 8 . 1 1 1 1 ILE HD11 H 1 0.87 0.02 . 1 . . . . . . . . 4552 2 9 . 1 1 1 1 ILE HD12 H 1 0.87 0.02 . 1 . . . . . . . . 4552 2 10 . 1 1 1 1 ILE HD13 H 1 0.87 0.02 . 1 . . . . . . . . 4552 2 11 . 1 1 2 2 LEU H H 1 7.98 0.02 . 1 . . . . . . . . 4552 2 12 . 1 1 2 2 LEU HA H 1 4.32 0.02 . 1 . . . . . . . . 4552 2 13 . 1 1 2 2 LEU HB2 H 1 1.43 0.02 . 1 . . . . . . . . 4552 2 14 . 1 1 2 2 LEU HB3 H 1 1.43 0.02 . 1 . . . . . . . . 4552 2 15 . 1 1 2 2 LEU HG H 1 1.63 0.02 . 1 . . . . . . . . 4552 2 16 . 1 1 2 2 LEU HD11 H 1 0.90 0.02 . 2 . . . . . . . . 4552 2 17 . 1 1 2 2 LEU HD12 H 1 0.90 0.02 . 2 . . . . . . . . 4552 2 18 . 1 1 2 2 LEU HD13 H 1 0.90 0.02 . 2 . . . . . . . . 4552 2 19 . 1 1 2 2 LEU HD21 H 1 0.84 0.02 . 2 . . . . . . . . 4552 2 20 . 1 1 2 2 LEU HD22 H 1 0.84 0.02 . 2 . . . . . . . . 4552 2 21 . 1 1 2 2 LEU HD23 H 1 0.84 0.02 . 2 . . . . . . . . 4552 2 22 . 1 1 3 3 PRO HA H 1 3.83 0.02 . 1 . . . . . . . . 4552 2 23 . 1 1 3 3 PRO HB2 H 1 1.85 0.02 . 2 . . . . . . . . 4552 2 24 . 1 1 3 3 PRO HB3 H 1 1.53 0.02 . 2 . . . . . . . . 4552 2 25 . 1 1 3 3 PRO HG2 H 1 1.73 0.02 . 2 . . . . . . . . 4552 2 26 . 1 1 3 3 PRO HG3 H 1 1.53 0.02 . 2 . . . . . . . . 4552 2 27 . 1 1 3 3 PRO HD2 H 1 3.52 0.02 . 2 . . . . . . . . 4552 2 28 . 1 1 3 3 PRO HD3 H 1 3.02 0.02 . 2 . . . . . . . . 4552 2 29 . 1 1 4 4 TRP H H 1 6.63 0.02 . 1 . . . . . . . . 4552 2 30 . 1 1 4 4 TRP HA H 1 4.34 0.02 . 1 . . . . . . . . 4552 2 31 . 1 1 4 4 TRP HB2 H 1 3.02 0.02 . 2 . . . . . . . . 4552 2 32 . 1 1 4 4 TRP HB3 H 1 2.88 0.02 . 2 . . . . . . . . 4552 2 33 . 1 1 4 4 TRP HD1 H 1 7.08 0.02 . 1 . . . . . . . . 4552 2 34 . 1 1 4 4 TRP HE1 H 1 9.88 0.02 . 1 . . . . . . . . 4552 2 35 . 1 1 4 4 TRP HE3 H 1 7.33 0.02 . 1 . . . . . . . . 4552 2 36 . 1 1 4 4 TRP HZ2 H 1 7.41 0.02 . 1 . . . . . . . . 4552 2 37 . 1 1 4 4 TRP HZ3 H 1 6.97 0.02 . 1 . . . . . . . . 4552 2 38 . 1 1 4 4 TRP HH2 H 1 7.08 0.02 . 1 . . . . . . . . 4552 2 39 . 1 1 5 5 LYS H H 1 7.39 0.02 . 1 . . . . . . . . 4552 2 40 . 1 1 5 5 LYS HA H 1 4.24 0.02 . 1 . . . . . . . . 4552 2 41 . 1 1 5 5 LYS HB2 H 1 1.59 0.02 . 2 . . . . . . . . 4552 2 42 . 1 1 5 5 LYS HB3 H 1 1.42 0.02 . 2 . . . . . . . . 4552 2 43 . 1 1 5 5 LYS HG2 H 1 1.02 0.02 . 1 . . . . . . . . 4552 2 44 . 1 1 5 5 LYS HG3 H 1 1.02 0.02 . 1 . . . . . . . . 4552 2 45 . 1 1 5 5 LYS HD2 H 1 1.53 0.02 . 1 . . . . . . . . 4552 2 46 . 1 1 5 5 LYS HD3 H 1 1.53 0.02 . 1 . . . . . . . . 4552 2 47 . 1 1 5 5 LYS HE2 H 1 2.88 0.02 . 1 . . . . . . . . 4552 2 48 . 1 1 5 5 LYS HE3 H 1 2.88 0.02 . 1 . . . . . . . . 4552 2 49 . 1 1 6 6 TRP H H 1 7.41 0.02 . 1 . . . . . . . . 4552 2 50 . 1 1 6 6 TRP HA H 1 4.72 0.02 . 1 . . . . . . . . 4552 2 51 . 1 1 6 6 TRP HB2 H 1 2.85 0.02 . 2 . . . . . . . . 4552 2 52 . 1 1 6 6 TRP HB3 H 1 2.65 0.02 . 2 . . . . . . . . 4552 2 53 . 1 1 6 6 TRP HD1 H 1 7.02 0.02 . 1 . . . . . . . . 4552 2 54 . 1 1 6 6 TRP HE1 H 1 9.67 0.02 . 1 . . . . . . . . 4552 2 55 . 1 1 6 6 TRP HE3 H 1 7.23 0.02 . 1 . . . . . . . . 4552 2 56 . 1 1 6 6 TRP HZ2 H 1 7.34 0.02 . 1 . . . . . . . . 4552 2 57 . 1 1 6 6 TRP HZ3 H 1 6.96 0.02 . 1 . . . . . . . . 4552 2 58 . 1 1 6 6 TRP HH2 H 1 7.05 0.02 . 1 . . . . . . . . 4552 2 59 . 1 1 7 7 PRO HA H 1 4.31 0.02 . 1 . . . . . . . . 4552 2 60 . 1 1 7 7 PRO HB2 H 1 2.08 0.02 . 2 . . . . . . . . 4552 2 61 . 1 1 7 7 PRO HB3 H 1 1.62 0.02 . 2 . . . . . . . . 4552 2 62 . 1 1 7 7 PRO HG2 H 1 1.82 0.02 . 2 . . . . . . . . 4552 2 63 . 1 1 7 7 PRO HG3 H 1 1.55 0.02 . 2 . . . . . . . . 4552 2 64 . 1 1 7 7 PRO HD2 H 1 3.76 0.02 . 2 . . . . . . . . 4552 2 65 . 1 1 7 7 PRO HD3 H 1 3.30 0.02 . 2 . . . . . . . . 4552 2 66 . 1 1 8 8 TRP H H 1 6.41 0.02 . 1 . . . . . . . . 4552 2 67 . 1 1 8 8 TRP HA H 1 4.53 0.02 . 1 . . . . . . . . 4552 2 68 . 1 1 8 8 TRP HB2 H 1 3.10 0.02 . 2 . . . . . . . . 4552 2 69 . 1 1 8 8 TRP HB3 H 1 3.04 0.02 . 2 . . . . . . . . 4552 2 70 . 1 1 8 8 TRP HD1 H 1 7.13 0.02 . 1 . . . . . . . . 4552 2 71 . 1 1 8 8 TRP HE1 H 1 9.60 0.02 . 1 . . . . . . . . 4552 2 72 . 1 1 8 8 TRP HE3 H 1 7.22 0.02 . 1 . . . . . . . . 4552 2 73 . 1 1 8 8 TRP HZ2 H 1 7.02 0.02 . 1 . . . . . . . . 4552 2 74 . 1 1 8 8 TRP HZ3 H 1 7.23 0.02 . 1 . . . . . . . . 4552 2 75 . 1 1 8 8 TRP HH2 H 1 6.87 0.02 . 1 . . . . . . . . 4552 2 76 . 1 1 9 9 TRP H H 1 7.25 0.02 . 1 . . . . . . . . 4552 2 77 . 1 1 9 9 TRP HA H 1 4.61 0.02 . 1 . . . . . . . . 4552 2 78 . 1 1 9 9 TRP HB2 H 1 2.93 0.02 . 2 . . . . . . . . 4552 2 79 . 1 1 9 9 TRP HB3 H 1 2.86 0.02 . 2 . . . . . . . . 4552 2 80 . 1 1 9 9 TRP HD1 H 1 7.08 0.02 . 1 . . . . . . . . 4552 2 81 . 1 1 9 9 TRP HE1 H 1 9.96 0.02 . 1 . . . . . . . . 4552 2 82 . 1 1 9 9 TRP HE3 H 1 7.51 0.02 . 1 . . . . . . . . 4552 2 83 . 1 1 9 9 TRP HZ2 H 1 7.51 0.02 . 1 . . . . . . . . 4552 2 84 . 1 1 9 9 TRP HZ3 H 1 7.09 0.02 . 1 . . . . . . . . 4552 2 85 . 1 1 9 9 TRP HH2 H 1 6.87 0.02 . 1 . . . . . . . . 4552 2 86 . 1 1 10 10 PRO HA H 1 4.27 0.02 . 1 . . . . . . . . 4552 2 87 . 1 1 10 10 PRO HB2 H 1 1.92 0.02 . 2 . . . . . . . . 4552 2 88 . 1 1 10 10 PRO HB3 H 1 1.34 0.02 . 2 . . . . . . . . 4552 2 89 . 1 1 10 10 PRO HG2 H 1 1.44 0.02 . 2 . . . . . . . . 4552 2 90 . 1 1 10 10 PRO HG3 H 1 0.92 0.02 . 2 . . . . . . . . 4552 2 91 . 1 1 10 10 PRO HD2 H 1 3.48 0.02 . 2 . . . . . . . . 4552 2 92 . 1 1 10 10 PRO HD3 H 1 2.63 0.02 . 2 . . . . . . . . 4552 2 93 . 1 1 11 11 TRP H H 1 6.29 0.02 . 1 . . . . . . . . 4552 2 94 . 1 1 11 11 TRP HA H 1 4.71 0.02 . 1 . . . . . . . . 4552 2 95 . 1 1 11 11 TRP HB2 H 1 3.31 0.02 . 2 . . . . . . . . 4552 2 96 . 1 1 11 11 TRP HB3 H 1 3.08 0.02 . 2 . . . . . . . . 4552 2 97 . 1 1 11 11 TRP HD1 H 1 7.12 0.02 . 1 . . . . . . . . 4552 2 98 . 1 1 11 11 TRP HE1 H 1 9.69 0.02 . 1 . . . . . . . . 4552 2 99 . 1 1 11 11 TRP HE3 H 1 7.00 0.02 . 1 . . . . . . . . 4552 2 100 . 1 1 11 11 TRP HZ2 H 1 7.18 0.02 . 1 . . . . . . . . 4552 2 101 . 1 1 11 11 TRP HZ3 H 1 6.73 0.02 . 1 . . . . . . . . 4552 2 102 . 1 1 11 11 TRP HH2 H 1 6.90 0.02 . 1 . . . . . . . . 4552 2 103 . 1 1 12 12 ARG H H 1 7.85 0.02 . 1 . . . . . . . . 4552 2 104 . 1 1 12 12 ARG HA H 1 4.40 0.02 . 1 . . . . . . . . 4552 2 105 . 1 1 12 12 ARG HB2 H 1 1.90 0.02 . 2 . . . . . . . . 4552 2 106 . 1 1 12 12 ARG HB3 H 1 1.77 0.02 . 2 . . . . . . . . 4552 2 107 . 1 1 12 12 ARG HG2 H 1 1.58 0.02 . 1 . . . . . . . . 4552 2 108 . 1 1 12 12 ARG HG3 H 1 1.58 0.02 . 1 . . . . . . . . 4552 2 109 . 1 1 12 12 ARG HD2 H 1 3.19 0.02 . 1 . . . . . . . . 4552 2 110 . 1 1 12 12 ARG HD3 H 1 3.19 0.02 . 1 . . . . . . . . 4552 2 111 . 1 1 12 12 ARG HE H 1 7.07 0.02 . 1 . . . . . . . . 4552 2 112 . 1 1 13 13 ARG H H 1 7.82 0.02 . 1 . . . . . . . . 4552 2 113 . 1 1 13 13 ARG HA H 1 4.24 0.02 . 1 . . . . . . . . 4552 2 114 . 1 1 13 13 ARG HB2 H 1 1.87 0.02 . 2 . . . . . . . . 4552 2 115 . 1 1 13 13 ARG HB3 H 1 1.74 0.02 . 2 . . . . . . . . 4552 2 116 . 1 1 13 13 ARG HG2 H 1 1.65 0.02 . 2 . . . . . . . . 4552 2 117 . 1 1 13 13 ARG HG3 H 1 1.65 0.02 . 2 . . . . . . . . 4552 2 118 . 1 1 13 13 ARG HD2 H 1 3.14 0.02 . 2 . . . . . . . . 4552 2 119 . 1 1 13 13 ARG HD3 H 1 3.14 0.02 . 2 . . . . . . . . 4552 2 120 . 1 1 13 13 ARG HE H 1 7.01 0.02 . 1 . . . . . . . . 4552 2 121 . 1 1 14 14 NH2 HN1 H 1 7.35 0.02 . 2 . . . . . . . . 4552 2 122 . 1 1 14 14 NH2 HN2 H 1 6.82 0.02 . 2 . . . . . . . . 4552 2 stop_ save_