################################### # 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 27756 _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_ACS-I-020A _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 . _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 1 '2D 1H-1H TOCSY' . . . 27756 1 2 '2D 1H-1H COSY' . . . 27756 1 3 '2D 1H-1H ROESY' . . . 27756 1 4 '1D 1H acquisition' . . . 27756 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 1 $Mestrenova . . 27756 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.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 TYR HA H 1 4.82 0.01 . 1 . . . . . 1 TYR HA . 27756 1 2 . 1 1 1 1 TYR HB2 H 1 2.57 0.01 . 1 . . . . . 1 TYR HB2 . 27756 1 3 . 1 1 1 1 TYR HB3 H 1 2.70 0.01 . 1 . . . . . 1 TYR HB3 . 27756 1 4 . 1 1 1 1 TYR HD1 H 1 7.06 0.01 . 3 . . . . . 1 TYR HD1 . 27756 1 5 . 1 1 1 1 TYR HD2 H 1 7.06 0.01 . 3 . . . . . 1 TYR HD2 . 27756 1 6 . 1 1 1 1 TYR HE1 H 1 6.82 0.01 . 3 . . . . . 1 TYR HE1 . 27756 1 7 . 1 1 1 1 TYR HE2 H 1 6.82 0.01 . 3 . . . . . 1 TYR HE2 . 27756 1 8 . 1 1 2 2 PRO HA H 1 4.41 0.01 . 1 . . . . . 2 PRO HA . 27756 1 9 . 1 1 2 2 PRO HB2 H 1 1.71 0.01 . 1 . . . . . 2 PRO HB2 . 27756 1 10 . 1 1 2 2 PRO HB3 H 1 2.13 0.01 . 1 . . . . . 2 PRO HB3 . 27756 1 11 . 1 1 2 2 PRO HG2 H 1 1.86 0.01 . 1 . . . . . 2 PRO HG2 . 27756 1 12 . 1 1 2 2 PRO HG3 H 1 1.91 0.01 . 1 . . . . . 2 PRO HG3 . 27756 1 13 . 1 1 2 2 PRO HD2 H 1 3.18 0.01 . 1 . . . . . 2 PRO HD2 . 27756 1 14 . 1 1 2 2 PRO HD3 H 1 3.62 0.01 . 1 . . . . . 2 PRO HD3 . 27756 1 15 . 1 1 3 3 TRP H H 1 7.72 0.01 . 1 . . . . . 3 TRP H . 27756 1 16 . 1 1 3 3 TRP HA H 1 4.54 0.01 . 1 . . . . . 3 TRP HA . 27756 1 17 . 1 1 3 3 TRP HB2 H 1 3.23 0.01 . 2 . . . . . 3 TRP HB2 . 27756 1 18 . 1 1 3 3 TRP HB3 H 1 3.23 0.01 . 2 . . . . . 3 TRP HB3 . 27756 1 19 . 1 1 3 3 TRP HD1 H 1 7.14 0.01 . 1 . . . . . 3 TRP HD1 . 27756 1 20 . 1 1 3 3 TRP HE1 H 1 10.13 0.01 . 1 . . . . . 3 TRP HE1 . 27756 1 21 . 1 1 3 3 TRP HE3 H 1 7.63 0.01 . 1 . . . . . 3 TRP HE3 . 27756 1 22 . 1 1 3 3 TRP HZ2 H 1 7.37 0.01 . 1 . . . . . 3 TRP HZ2 . 27756 1 23 . 1 1 3 3 TRP HZ3 H 1 7.20 0.01 . 1 . . . . . 3 TRP HZ3 . 27756 1 24 . 1 1 3 3 TRP HH2 H 1 7.16 0.01 . 1 . . . . . 3 TRP HH2 . 27756 1 25 . 1 1 4 4 PHE H H 1 7.73 0.01 . 1 . . . . . 4 PHE H . 27756 1 26 . 1 1 4 4 PHE HA H 1 4.50 0.01 . 1 . . . . . 4 PHE HA . 27756 1 27 . 1 1 4 4 PHE HB2 H 1 2.85 0.01 . 1 . . . . . 4 PHE HB2 . 27756 1 28 . 1 1 4 4 PHE HB3 H 1 2.95 0.01 . 1 . . . . . 4 PHE HB3 . 27756 1 29 . 1 1 4 4 PHE HD1 H 1 7.27 0.01 . 4 . . . . . 4 PHE HD1 . 27756 1 30 . 1 1 4 4 PHE HD2 H 1 7.27 0.01 . 4 . . . . . 4 PHE HD2 . 27756 1 31 . 1 1 4 4 PHE HE1 H 1 7.27 0.01 . 4 . . . . . 4 PHE HE1 . 27756 1 32 . 1 1 4 4 PHE HE2 H 1 7.27 0.01 . 4 . . . . . 4 PHE HE2 . 27756 1 33 . 1 1 4 4 PHE HZ H 1 7.27 0.01 . 4 . . . . . 4 PHE HZ . 27756 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_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27756 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_ACS-I-020A-lipids-major_conf _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 . _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 5 '2D 1H-1H TOCSY' . . . 27756 2 6 '2D 1H-1H COSY' . . . 27756 2 7 '2D 1H-1H NOESY' . . . 27756 2 8 '1D 1H acquisition' . . . 27756 2 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 1 $Mestrenova . . 27756 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.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 TYR HA H 1 4.46 0.01 . 1 . . . . . 1 TYR HA . 27756 2 2 . 1 1 1 1 TYR HB2 H 1 2.70 0.01 . 1 . . . . . 1 TYR HB2 . 27756 2 3 . 1 1 1 1 TYR HB3 H 1 3.06 0.01 . 1 . . . . . 1 TYR HB3 . 27756 2 4 . 1 1 1 1 TYR HD1 H 1 7.00 0.01 . 3 . . . . . 1 TYR HD1 . 27756 2 5 . 1 1 1 1 TYR HD2 H 1 7.00 0.01 . 3 . . . . . 1 TYR HD2 . 27756 2 6 . 1 1 1 1 TYR HE1 H 1 6.78 0.01 . 3 . . . . . 1 TYR HE1 . 27756 2 7 . 1 1 1 1 TYR HE2 H 1 6.78 0.01 . 3 . . . . . 1 TYR HE2 . 27756 2 8 . 1 1 2 2 PRO HA H 1 4.49 0.01 . 1 . . . . . 2 PRO HA . 27756 2 9 . 1 1 2 2 PRO HB2 H 1 1.93 0.01 . 1 . . . . . 2 PRO HB2 . 27756 2 10 . 1 1 2 2 PRO HB3 H 1 2.13 0.01 . 1 . . . . . 2 PRO HB3 . 27756 2 11 . 1 1 2 2 PRO HG2 H 1 1.76 0.01 . 2 . . . . . 2 PRO HG2 . 27756 2 12 . 1 1 2 2 PRO HG3 H 1 1.76 0.01 . 2 . . . . . 2 PRO HG3 . 27756 2 13 . 1 1 2 2 PRO HD2 H 1 3.09 0.01 . 1 . . . . . 2 PRO HD2 . 27756 2 14 . 1 1 2 2 PRO HD3 H 1 3.63 0.01 . 1 . . . . . 2 PRO HD3 . 27756 2 15 . 1 1 3 3 TRP H H 1 7.81 0.01 . 1 . . . . . 3 TRP H . 27756 2 16 . 1 1 3 3 TRP HA H 1 4.45 0.01 . 1 . . . . . 3 TRP HA . 27756 2 17 . 1 1 3 3 TRP HB2 H 1 3.09 0.01 . 2 . . . . . 3 TRP HB2 . 27756 2 18 . 1 1 3 3 TRP HB3 H 1 3.09 0.01 . 2 . . . . . 3 TRP HB3 . 27756 2 19 . 1 1 3 3 TRP HD1 H 1 7.28 0.01 . 1 . . . . . 3 TRP HD1 . 27756 2 20 . 1 1 3 3 TRP HE1 H 1 10.47 0.01 . 1 . . . . . 3 TRP HE1 . 27756 2 21 . 1 1 3 3 TRP HE3 H 1 7.56 0.01 . 1 . . . . . 3 TRP HE3 . 27756 2 22 . 1 1 3 3 TRP HZ2 H 1 7.40 0.01 . 1 . . . . . 3 TRP HZ2 . 27756 2 23 . 1 1 3 3 TRP HZ3 H 1 7.00 0.01 . 1 . . . . . 3 TRP HZ3 . 27756 2 24 . 1 1 3 3 TRP HH2 H 1 7.06 0.01 . 1 . . . . . 3 TRP HH2 . 27756 2 25 . 1 1 4 4 PHE H H 1 7.56 0.01 . 1 . . . . . 4 PHE H . 27756 2 26 . 1 1 4 4 PHE HA H 1 4.61 0.01 . 1 . . . . . 4 PHE HA . 27756 2 27 . 1 1 4 4 PHE HB2 H 1 2.93 0.01 . 1 . . . . . 4 PHE HB2 . 27756 2 28 . 1 1 4 4 PHE HB3 H 1 3.10 0.01 . 1 . . . . . 4 PHE HB3 . 27756 2 29 . 1 1 4 4 PHE HD1 H 1 7.21 0.01 . 3 . . . . . 4 PHE HD1 . 27756 2 30 . 1 1 4 4 PHE HD2 H 1 7.21 0.01 . 3 . . . . . 4 PHE HD2 . 27756 2 31 . 1 1 4 4 PHE HE1 H 1 7.27 0.01 . 3 . . . . . 4 PHE HE1 . 27756 2 32 . 1 1 4 4 PHE HE2 H 1 7.27 0.01 . 3 . . . . . 4 PHE HE2 . 27756 2 33 . 1 1 4 4 PHE HZ H 1 7.15 0.01 . 1 . . . . . 4 PHE HZ . 27756 2 34 . 1 1 5 5 NH2 HN1 H 1 7.22 0.01 . 1 . . . . . 5 NH2 HN1 . 27756 2 35 . 1 1 5 5 NH2 HN2 H 1 7.77 0.01 . 1 . . . . . 5 NH2 HN2 . 27756 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_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 27756 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_ACS-I-020A-lipids-minor_conf _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 . _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 9 '2D 1H-1H TOCSY' . . . 27756 3 10 '2D 1H-1H COSY' . . . 27756 3 11 '2D 1H-1H NOESY' . . . 27756 3 12 '1D 1H acquisition' . . . 27756 3 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 1 $Mestrenova . . 27756 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.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 TYR HB2 H 1 2.70 0.01 . 1 . . . . . 1 TYR HB2 . 27756 3 2 . 1 1 1 1 TYR HB3 H 1 2.95 0.01 . 1 . . . . . 1 TYR HB3 . 27756 3 3 . 1 1 1 1 TYR HD1 H 1 6.68 0.01 . 3 . . . . . 1 TYR HD1 . 27756 3 4 . 1 1 1 1 TYR HD2 H 1 6.68 0.01 . 3 . . . . . 1 TYR HD2 . 27756 3 5 . 1 1 1 1 TYR HE1 H 1 6.57 0.01 . 3 . . . . . 1 TYR HE1 . 27756 3 6 . 1 1 1 1 TYR HE2 H 1 6.57 0.01 . 3 . . . . . 1 TYR HE2 . 27756 3 7 . 1 1 3 3 TRP H H 1 8.03 0.01 . 1 . . . . . 3 TRP H . 27756 3 8 . 1 1 3 3 TRP HA H 1 4.66 0.01 . 1 . . . . . 3 TRP HA . 27756 3 9 . 1 1 3 3 TRP HB2 H 1 3.03 0.01 . 2 . . . . . 3 TRP HB2 . 27756 3 10 . 1 1 3 3 TRP HB3 H 1 3.03 0.01 . 2 . . . . . 3 TRP HB3 . 27756 3 11 . 1 1 3 3 TRP HD1 H 1 7.33 0.01 . 1 . . . . . 3 TRP HD1 . 27756 3 12 . 1 1 3 3 TRP HE1 H 1 10.60 0.01 . 1 . . . . . 3 TRP HE1 . 27756 3 13 . 1 1 3 3 TRP HE3 H 1 7.62 0.01 . 1 . . . . . 3 TRP HE3 . 27756 3 14 . 1 1 3 3 TRP HZ2 H 1 7.57 0.01 . 1 . . . . . 3 TRP HZ2 . 27756 3 15 . 1 1 3 3 TRP HZ3 H 1 7.16 0.01 . 1 . . . . . 3 TRP HZ3 . 27756 3 16 . 1 1 3 3 TRP HH2 H 1 7.14 0.01 . 1 . . . . . 3 TRP HH2 . 27756 3 stop_ save_