################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7169 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 . 2D_TOCSY 1 $sample_1 isotropic 7169 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 2 2 GLY H H 1 7.75 0.02 . 1 . . . . 2 GLY H . 7169 1 2 . 1 1 2 2 GLY HA2 H 1 4.17 0.02 . 2 . . . . 2 GLY HA2 . 7169 1 3 . 1 1 2 2 GLY HA3 H 1 4.23 0.02 . 2 . . . . 2 GLY HA2 . 7169 1 4 . 1 1 3 3 GLY H H 1 8.08 0.02 . 2 . . . . 3 GLY H . 7169 1 5 . 1 1 3 3 GLY HA2 H 1 3.89 0.02 . 2 . . . . 3 GLY HA2 . 7169 1 6 . 1 1 3 3 GLY HA3 H 1 3.95 0.02 . 2 . . . . 3 GLY HA2 . 7169 1 7 . 1 1 4 4 PHE H H 1 8.19 0.02 . 1 . . . . 4 PHE H . 7169 1 8 . 1 1 4 4 PHE HA H 1 4.56 0.02 . 1 . . . . 4 PHE HA . 7169 1 9 . 1 1 5 5 LEU H H 1 8.11 0.02 . 1 . . . . 5 LEU H . 7169 1 10 . 1 1 5 5 LEU HA H 1 4.64 0.02 . 1 . . . . 5 LEU HA . 7169 1 11 . 1 1 5 5 LEU HD11 H 1 1.58 0.02 . 2 . . . . 5 LEU HD1 . 7169 1 12 . 1 1 5 5 LEU HD12 H 1 1.58 0.02 . 2 . . . . 5 LEU HD1 . 7169 1 13 . 1 1 5 5 LEU HD13 H 1 1.58 0.02 . 2 . . . . 5 LEU HD1 . 7169 1 14 . 1 1 6 6 ARG H H 1 8.08 0.02 . 1 . . . . 6 ARG H . 7169 1 15 . 1 1 6 6 ARG HA H 1 4.70 0.02 . 1 . . . . 6 ARG HA . 7169 1 16 . 1 1 6 6 ARG HB2 H 1 1.88 0.02 . 2 . . . . 6 ARG HB2 . 7169 1 17 . 1 1 6 6 ARG HB3 H 1 1.61 0.02 . 2 . . . . 6 ARG HB3 . 7169 1 18 . 1 1 7 7 ARG H H 1 8.07 0.02 . 1 . . . . 7 ARG H . 7169 1 19 . 1 1 7 7 ARG HA H 1 4.34 0.02 . 1 . . . . 7 ARG HA . 7169 1 20 . 1 1 7 7 ARG HB2 H 1 1.82 0.02 . 2 . . . . 7 ARG HB2 . 7169 1 21 . 1 1 7 7 ARG HB3 H 1 1.68 0.02 . 2 . . . . 7 ARG HB3 . 7169 1 22 . 1 1 8 8 GLN H H 1 8.19 0.02 . 1 . . . . 8 GLN H . 7169 1 23 . 1 1 8 8 GLN HA H 1 4.70 0.02 . 1 . . . . 8 GLN HA . 7169 1 24 . 1 1 9 9 PHE H H 1 8.11 0.02 . 1 . . . . 9 PHE H . 7169 1 25 . 1 1 9 9 PHE HA H 1 4.25 0.02 . 1 . . . . 9 PHE HA . 7169 1 26 . 1 1 9 9 PHE HB2 H 1 3.17 0.02 . 1 . . . . 9 PHE HB2 . 7169 1 27 . 1 1 9 9 PHE HB3 H 1 3.00 0.02 . 1 . . . . 9 PHE HB3 . 7169 1 28 . 1 1 10 10 LYS H H 1 8.07 0.02 . 1 . . . . 10 LYS H . 7169 1 29 . 1 1 10 10 LYS HA H 1 4.34 0.02 . 1 . . . . 10 LYS HA . 7169 1 30 . 1 1 10 10 LYS HB2 H 1 1.76 0.02 . 1 . . . . 10 LYS HB2 . 7169 1 31 . 1 1 10 10 LYS HB3 H 1 1.69 0.02 . 1 . . . . 10 LYS HB3 . 7169 1 32 . 1 1 10 10 LYS HG2 H 1 1.37 0.02 . 2 . . . . 10 LYS HG2 . 7169 1 33 . 1 1 11 11 VAL H H 1 8.17 0.02 . 1 . . . . 11 VAL H . 7169 1 34 . 1 1 11 11 VAL HA H 1 4.14 0.02 . 1 . . . . 11 VAL HA . 7169 1 35 . 1 1 11 11 VAL HB H 1 2.08 0.02 . 1 . . . . 11 VAL HB . 7169 1 36 . 1 1 11 11 VAL HG11 H 1 0.97 0.02 . 2 . . . . 11 VAL HG1 . 7169 1 37 . 1 1 11 11 VAL HG12 H 1 0.97 0.02 . 2 . . . . 11 VAL HG1 . 7169 1 38 . 1 1 11 11 VAL HG13 H 1 0.97 0.02 . 2 . . . . 11 VAL HG1 . 7169 1 39 . 1 1 12 12 VAL H H 1 8.19 0.02 . 1 . . . . 12 VAL H . 7169 1 40 . 1 1 12 12 VAL HA H 1 4.25 0.02 . 1 . . . . 12 VAL HA . 7169 1 41 . 1 1 12 12 VAL HB H 1 2.14 0.02 . 1 . . . . 12 VAL HB . 7169 1 42 . 1 1 12 12 VAL HG11 H 1 0.96 0.02 . 2 . . . . 12 VAL HG1 . 7169 1 43 . 1 1 12 12 VAL HG12 H 1 0.96 0.02 . 2 . . . . 12 VAL HG1 . 7169 1 44 . 1 1 12 12 VAL HG13 H 1 0.96 0.02 . 2 . . . . 12 VAL HG1 . 7169 1 45 . 1 1 13 13 THR H H 1 8.11 0.02 . 1 . . . . 13 THR H . 7169 1 46 . 1 1 13 13 THR HA H 1 4.72 0.02 . 1 . . . . 13 THR HA . 7169 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 7169 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 . 2D_TOCSY 2 $sample_2 isotropic 7169 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 2 2 GLY H H 1 7.75 0.02 . 1 . . . . 2 GLY HN . 7169 2 2 . 1 1 2 2 GLY HA2 H 1 4.17 0.02 . 2 . . . . 2 GLY HA2 . 7169 2 3 . 1 1 3 3 GLY H H 1 8.09 0.02 . 1 . . . . 3 GLY HN . 7169 2 4 . 1 1 3 3 GLY HA2 H 1 3.92 0.02 . 2 . . . . 3 GLY HA2 . 7169 2 5 . 1 1 4 4 PHE H H 1 8.22 0.02 . 1 . . . . 4 PHE HN . 7169 2 6 . 1 1 4 4 PHE HA H 1 4.53 0.02 . 1 . . . . 4 PHE HA . 7169 2 7 . 1 1 5 5 LEU H H 1 8.10 0.02 . 1 . . . . 5 LEU HN . 7169 2 8 . 1 1 5 5 LEU HA H 1 4.62 0.02 . 1 . . . . 5 LEU HA . 7169 2 9 . 1 1 6 6 ARG H H 1 8.05 0.02 . 1 . . . . 6 ARG HN . 7169 2 10 . 1 1 6 6 ARG HA H 1 4.33 0.02 . 1 . . . . 6 ARG HA . 7169 2 11 . 1 1 7 7 ARG H H 1 8.08 0.02 . 1 . . . . 7 ARG HN . 7169 2 12 . 1 1 7 7 ARG HA H 1 4.23 0.02 . 1 . . . . 7 ARG HA . 7169 2 13 . 1 1 8 8 GLN H H 1 8.22 0.02 . 1 . . . . 8 GLN HN . 7169 2 14 . 1 1 8 8 GLN HA H 1 4.68 0.02 . 1 . . . . 8 GLN HA . 7169 2 15 . 1 1 9 9 PHE H H 1 8.11 0.02 . 1 . . . . 9 PHE HN . 7169 2 16 . 1 1 9 9 PHE HA H 1 4.20 0.02 . 1 . . . . 9 PHE HA . 7169 2 17 . 1 1 10 10 LYS H H 1 8.07 0.02 . 1 . . . . 10 LYS HN . 7169 2 18 . 1 1 10 10 LYS HA H 1 4.24 0.02 . 1 . . . . 10 LYS HA . 7169 2 19 . 1 1 11 11 VAL H H 1 8.16 0.02 . 1 . . . . 11 VAL HN . 7169 2 20 . 1 1 11 11 VAL HA H 1 4.13 0.02 . 1 . . . . 11 VAL HA . 7169 2 21 . 1 1 12 12 VAL H H 1 8.18 0.02 . 1 . . . . 12 VAL HN . 7169 2 22 . 1 1 12 12 VAL HA H 1 4.24 0.02 . 1 . . . . 12 VAL HA . 7169 2 23 . 1 1 13 13 THR H H 1 8.09 0.02 . 1 . . . . 13 THR HN . 7169 2 24 . 1 1 13 13 THR HA H 1 4.70 0.02 . 1 . . . . 13 THR HA . 7169 2 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_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 7169 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 . 2D_TOCSY 1 $sample_1 isotropic 7169 3 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 2 2 GLY H H 1 8.50 0.02 . 1 . . . . 2 GLY H . 7169 3 2 . 1 1 2 2 GLY HA2 H 1 3.91 0.02 . 1 . . . . 2 GLY HA2 . 7169 3 3 . 1 1 3 3 GLY H H 1 7.91 0.02 . 1 . . . . 3 GLY H . 7169 3 4 . 1 1 3 3 GLY HA2 H 1 3.87 0.02 . 1 . . . . 3 GLY HA2 . 7169 3 5 . 1 1 4 4 PHE H H 1 8.18 0.02 . 1 . . . . 4 PHE H . 7169 3 6 . 1 1 4 4 PHE HA H 1 4.64 0.02 . 1 . . . . 4 PHE HA . 7169 3 7 . 1 1 4 4 PHE HB2 H 1 3.12 0.02 . 1 . . . . 4 PHE HB2 . 7169 3 8 . 1 1 4 4 PHE HB3 H 1 2.99 0.02 . 1 . . . . 4 PHE HB3 . 7169 3 9 . 1 1 5 5 LEU H H 1 8.18 0.02 . 1 . . . . 5 LEU H . 7169 3 10 . 1 1 5 5 LEU HA H 1 4.64 0.02 . 1 . . . . 5 LEU HA . 7169 3 11 . 1 1 5 5 LEU HD11 H 1 0.90 0.02 . 2 . . . . 5 LEU HD1 . 7169 3 12 . 1 1 5 5 LEU HD12 H 1 0.90 0.02 . 2 . . . . 5 LEU HD1 . 7169 3 13 . 1 1 5 5 LEU HD13 H 1 0.90 0.02 . 2 . . . . 5 LEU HD1 . 7169 3 14 . 1 1 5 5 LEU HD21 H 1 0.85 0.02 . 2 . . . . 5 LEU HD2 . 7169 3 15 . 1 1 5 5 LEU HD22 H 1 0.85 0.02 . 2 . . . . 5 LEU HD2 . 7169 3 16 . 1 1 5 5 LEU HD23 H 1 0.85 0.02 . 2 . . . . 5 LEU HD2 . 7169 3 17 . 1 1 6 6 ARG H H 1 8.20 0.02 . 1 . . . . 6 ARG H . 7169 3 18 . 1 1 6 6 ARG HA H 1 4.27 0.02 . 1 . . . . 6 ARG HA . 7169 3 19 . 1 1 6 6 ARG HB2 H 1 1.88 0.02 . 1 . . . . 6 ARG HB2 . 7169 3 20 . 1 1 6 6 ARG HB3 H 1 1.75 0.02 . 1 . . . . 6 ARG HB3 . 7169 3 21 . 1 1 6 6 ARG HG2 H 1 1.63 0.02 . 1 . . . . 6 ARG HG2 . 7169 3 22 . 1 1 6 6 ARG HG3 H 1 1.60 0.02 . 1 . . . . 6 ARG HG3 . 7169 3 23 . 1 1 8 8 GLN H H 1 8.32 0.02 . 1 . . . . 8 GLN H . 7169 3 24 . 1 1 8 8 GLN HA H 1 4.30 0.02 . 1 . . . . 8 GLN HA . 7169 3 25 . 1 1 8 8 GLN HB2 H 1 2.25 0.02 . 1 . . . . 8 GLN HB2 . 7169 3 26 . 1 1 8 8 GLN HB3 H 1 2.01 0.02 . 1 . . . . 8 GLN HB3 . 7169 3 27 . 1 1 8 8 GLN HG2 H 1 1.97 0.02 . 1 . . . . 8 GLN HG2 . 7169 3 28 . 1 1 8 8 GLN HG3 H 1 1.90 0.02 . 1 . . . . 8 GLN HG3 . 7169 3 29 . 1 1 9 9 PHE H H 1 8.06 0.02 . 1 . . . . 9 PHE H . 7169 3 30 . 1 1 9 9 PHE HA H 1 4.61 0.02 . 1 . . . . 9 PHE HA . 7169 3 31 . 1 1 9 9 PHE HB2 H 1 3.02 0.02 . 1 . . . . 9 PHE HB2 . 7169 3 32 . 1 1 9 9 PHE HB3 H 1 3.10 0.02 . 1 . . . . 9 PHE HB3 . 7169 3 33 . 1 1 11 11 VAL H H 1 8.25 0.02 . 1 . . . . 11 VAL H . 7169 3 34 . 1 1 11 11 VAL HA H 1 4.23 0.02 . 1 . . . . 11 VAL HA . 7169 3 35 . 1 1 11 11 VAL HB H 1 2.10 0.02 . 1 . . . . 11 VAL HB . 7169 3 36 . 1 1 11 11 VAL HG11 H 1 0.95 0.02 . 1 . . . . 11 VAL HG1 . 7169 3 37 . 1 1 11 11 VAL HG12 H 1 0.95 0.02 . 1 . . . . 11 VAL HG1 . 7169 3 38 . 1 1 11 11 VAL HG13 H 1 0.95 0.02 . 1 . . . . 11 VAL HG1 . 7169 3 39 . 1 1 12 12 VAL H H 1 8.16 0.02 . 1 . . . . 12 VAL H . 7169 3 40 . 1 1 12 12 VAL HA H 1 4.12 0.02 . 1 . . . . 12 VAL HA . 7169 3 41 . 1 1 12 12 VAL HB H 1 2.04 0.02 . 1 . . . . 12 VAL HB . 7169 3 42 . 1 1 12 12 VAL HG11 H 1 0.94 0.02 . 1 . . . . 12 VAL HG1 . 7169 3 43 . 1 1 12 12 VAL HG12 H 1 0.94 0.02 . 1 . . . . 12 VAL HG1 . 7169 3 44 . 1 1 12 12 VAL HG13 H 1 0.94 0.02 . 1 . . . . 12 VAL HG1 . 7169 3 stop_ save_