################################### # 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 20113 _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_1 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 NOESY' . . . 20113 1 2 '2D 1H-1H TOCSY' . . . 20113 1 3 '2D 1H-13C HSQC' . . . 20113 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 PHE HA H 1 4.273 0.01 . 1 . . . . 1 PHE HA . 20113 1 2 . 1 1 1 1 PHE HB2 H 1 3.130 0.01 . 2 . . . . 1 PHE HB2 . 20113 1 3 . 1 1 1 1 PHE HB3 H 1 3.130 0.01 . 2 . . . . 1 PHE HB3 . 20113 1 4 . 1 1 1 1 PHE HD1 H 1 7.314 0.01 . 3 . . . . 1 PHE HD1 . 20113 1 5 . 1 1 1 1 PHE HD2 H 1 7.314 0.01 . 3 . . . . 1 PHE HD2 . 20113 1 6 . 1 1 1 1 PHE CA C 13 56.051 0.10 . 1 . . . . 1 PHE CA . 20113 1 7 . 1 1 1 1 PHE CB C 13 39.137 0.10 . 1 . . . . 1 PHE CB . 20113 1 8 . 1 1 1 1 PHE CD1 C 13 131.792 0.10 . 3 . . . . 1 PHE CD1 . 20113 1 9 . 1 1 1 1 PHE CD2 C 13 131.792 0.10 . 3 . . . . 1 PHE CD2 . 20113 1 10 . 1 1 2 2 PHE H H 1 8.920 0.01 . 1 . . . . 2 PHE H . 20113 1 11 . 1 1 2 2 PHE HA H 1 4.526 0.01 . 1 . . . . 2 PHE HA . 20113 1 12 . 1 1 2 2 PHE HB2 H 1 3.079 0.01 . 2 . . . . 2 PHE HB2 . 20113 1 13 . 1 1 2 2 PHE HB3 H 1 3.022 0.01 . 2 . . . . 2 PHE HB3 . 20113 1 14 . 1 1 2 2 PHE HD1 H 1 7.183 0.01 . 3 . . . . 2 PHE HD1 . 20113 1 15 . 1 1 2 2 PHE HD2 H 1 7.183 0.01 . 3 . . . . 2 PHE HD2 . 20113 1 16 . 1 1 2 2 PHE CA C 13 58.049 0.10 . 1 . . . . 2 PHE CA . 20113 1 17 . 1 1 2 2 PHE CB C 13 38.867 0.10 . 1 . . . . 2 PHE CB . 20113 1 18 . 1 1 3 3 PHE H H 1 8.450 0.01 . 1 . . . . 3 PHE H . 20113 1 19 . 1 1 3 3 PHE HA H 1 4.306 0.01 . 1 . . . . 3 PHE HA . 20113 1 20 . 1 1 3 3 PHE HB2 H 1 3.132 0.01 . 2 . . . . 3 PHE HB2 . 20113 1 21 . 1 1 3 3 PHE HB3 H 1 3.021 0.01 . 2 . . . . 3 PHE HB3 . 20113 1 22 . 1 1 3 3 PHE HD1 H 1 7.161 0.01 . 3 . . . . 3 PHE HD1 . 20113 1 23 . 1 1 3 3 PHE HD2 H 1 7.161 0.01 . 3 . . . . 3 PHE HD2 . 20113 1 24 . 1 1 3 3 PHE HE1 H 1 7.317 0.01 . 3 . . . . 3 PHE HE1 . 20113 1 25 . 1 1 3 3 PHE HE2 H 1 7.317 0.01 . 3 . . . . 3 PHE HE2 . 20113 1 26 . 1 1 3 3 PHE CA C 13 59.283 0.10 . 1 . . . . 3 PHE CA . 20113 1 27 . 1 1 3 3 PHE CB C 13 38.906 0.10 . 1 . . . . 3 PHE CB . 20113 1 28 . 1 1 4 4 LEU H H 1 8.052 0.01 . 1 . . . . 4 LEU H . 20113 1 29 . 1 1 4 4 LEU HA H 1 3.990 0.01 . 1 . . . . 4 LEU HA . 20113 1 30 . 1 1 4 4 LEU HB2 H 1 1.768 0.01 . 2 . . . . 4 LEU HB2 . 20113 1 31 . 1 1 4 4 LEU HB3 H 1 1.602 0.01 . 2 . . . . 4 LEU HB3 . 20113 1 32 . 1 1 4 4 LEU HD11 H 1 0.981 0.01 . 2 . . . . 4 LEU HD11 . 20113 1 33 . 1 1 4 4 LEU HD12 H 1 0.981 0.01 . 2 . . . . 4 LEU HD12 . 20113 1 34 . 1 1 4 4 LEU HD13 H 1 0.981 0.01 . 2 . . . . 4 LEU HD13 . 20113 1 35 . 1 1 4 4 LEU HD21 H 1 0.911 0.01 . 2 . . . . 4 LEU HD21 . 20113 1 36 . 1 1 4 4 LEU HD22 H 1 0.911 0.01 . 2 . . . . 4 LEU HD22 . 20113 1 37 . 1 1 4 4 LEU HD23 H 1 0.911 0.01 . 2 . . . . 4 LEU HD23 . 20113 1 38 . 1 1 4 4 LEU HG H 1 1.624 0.01 . 1 . . . . 4 LEU HG . 20113 1 39 . 1 1 4 4 LEU CA C 13 56.454 0.10 . 1 . . . . 4 LEU CA . 20113 1 40 . 1 1 4 4 LEU CB C 13 41.023 0.10 . 1 . . . . 4 LEU CB . 20113 1 41 . 1 1 4 4 LEU CD1 C 13 25.315 0.10 . 2 . . . . 4 LEU CD1 . 20113 1 42 . 1 1 4 4 LEU CD2 C 13 23.201 0.10 . 2 . . . . 4 LEU CD2 . 20113 1 43 . 1 1 4 4 LEU CG C 13 26.802 0.10 . 1 . . . . 4 LEU CG . 20113 1 44 . 1 1 5 5 SER H H 1 8.249 0.01 . 1 . . . . 5 SER H . 20113 1 45 . 1 1 5 5 SER HA H 1 4.195 0.01 . 1 . . . . 5 SER HA . 20113 1 46 . 1 1 5 5 SER HB2 H 1 3.907 0.01 . 2 . . . . 5 SER HB2 . 20113 1 47 . 1 1 5 5 SER HB3 H 1 3.907 0.01 . 2 . . . . 5 SER HB3 . 20113 1 48 . 1 1 5 5 SER CA C 13 60.950 0.10 . 1 . . . . 5 SER CA . 20113 1 49 . 1 1 5 5 SER CB C 13 61.931 0.10 . 1 . . . . 5 SER CB . 20113 1 50 . 1 1 6 6 ARG H H 1 7.859 0.01 . 1 . . . . 6 ARG H . 20113 1 51 . 1 1 6 6 ARG HA H 1 4.137 0.01 . 1 . . . . 6 ARG HA . 20113 1 52 . 1 1 6 6 ARG HB2 H 1 1.793 0.01 . 2 . . . . 6 ARG HB2 . 20113 1 53 . 1 1 6 6 ARG HB3 H 1 1.793 0.01 . 2 . . . . 6 ARG HB3 . 20113 1 54 . 1 1 6 6 ARG HD2 H 1 3.113 0.01 . 2 . . . . 6 ARG HD2 . 20113 1 55 . 1 1 6 6 ARG HD3 H 1 3.113 0.01 . 2 . . . . 6 ARG HD3 . 20113 1 56 . 1 1 6 6 ARG HE H 1 7.527 0.01 . 1 . . . . 6 ARG HE . 20113 1 57 . 1 1 6 6 ARG HG2 H 1 1.569 0.01 . 2 . . . . 6 ARG HG2 . 20113 1 58 . 1 1 6 6 ARG HG3 H 1 1.569 0.01 . 2 . . . . 6 ARG HG3 . 20113 1 59 . 1 1 6 6 ARG CA C 13 56.860 0.10 . 1 . . . . 6 ARG CA . 20113 1 60 . 1 1 6 6 ARG CB C 13 29.582 0.10 . 1 . . . . 6 ARG CB . 20113 1 61 . 1 1 6 6 ARG CD C 13 42.526 0.10 . 1 . . . . 6 ARG CD . 20113 1 62 . 1 1 6 6 ARG CG C 13 26.619 0.10 . 1 . . . . 6 ARG CG . 20113 1 63 . 1 1 7 7 ILE H H 1 7.440 0.01 . 1 . . . . 7 ILE H . 20113 1 64 . 1 1 7 7 ILE HA H 1 3.799 0.01 . 1 . . . . 7 ILE HA . 20113 1 65 . 1 1 7 7 ILE HB H 1 1.546 0.01 . 1 . . . . 7 ILE HB . 20113 1 66 . 1 1 7 7 ILE HD11 H 1 0.678 0.01 . 1 . . . . 7 ILE HD11 . 20113 1 67 . 1 1 7 7 ILE HD12 H 1 0.678 0.01 . 1 . . . . 7 ILE HD12 . 20113 1 68 . 1 1 7 7 ILE HD13 H 1 0.678 0.01 . 1 . . . . 7 ILE HD13 . 20113 1 69 . 1 1 7 7 ILE HG12 H 1 1.261 0.01 . 2 . . . . 7 ILE HG12 . 20113 1 70 . 1 1 7 7 ILE HG13 H 1 0.964 0.01 . 2 . . . . 7 ILE HG13 . 20113 1 71 . 1 1 7 7 ILE HG21 H 1 0.329 0.01 . 1 . . . . 7 ILE HG21 . 20113 1 72 . 1 1 7 7 ILE HG22 H 1 0.329 0.01 . 1 . . . . 7 ILE HG22 . 20113 1 73 . 1 1 7 7 ILE HG23 H 1 0.329 0.01 . 1 . . . . 7 ILE HG23 . 20113 1 74 . 1 1 7 7 ILE CA C 13 62.296 0.10 . 1 . . . . 7 ILE CA . 20113 1 75 . 1 1 7 7 ILE CB C 13 37.969 0.10 . 1 . . . . 7 ILE CB . 20113 1 76 . 1 1 7 7 ILE CD1 C 13 12.762 0.10 . 1 . . . . 7 ILE CD1 . 20113 1 77 . 1 1 7 7 ILE CG1 C 13 27.140 0.10 . 1 . . . . 7 ILE CG1 . 20113 1 78 . 1 1 7 7 ILE CG2 C 13 16.792 0.10 . 1 . . . . 7 ILE CG2 . 20113 1 79 . 1 1 8 8 NFA H H 1 7.682 0.01 . 1 . . . . 8 NFA H . 20113 1 80 . 1 1 8 8 NFA CA C 13 57.338 0.10 . 1 . . . . 8 NFA CA . 20113 1 81 . 1 1 8 8 NFA HA H 1 4.527 0.01 . 1 . . . . 8 NFA HA . 20113 1 82 . 1 1 8 8 NFA CB C 13 39.452 0.10 . 1 . . . . 8 NFA CB . 20113 1 83 . 1 1 8 8 NFA HB3 H 1 3.279 0.01 . 1 . . . . 8 NFA HB3 . 20113 1 84 . 1 1 8 8 NFA HB2 H 1 2.809 0.01 . 1 . . . . 8 NFA HB2 . 20113 1 85 . 1 1 8 8 NFA CD1 C 13 131.545 0.10 . 3 . . . . 8 NFA CD1 . 20113 1 86 . 1 1 8 8 NFA CD2 C 13 131.545 0.10 . 3 . . . . 8 NFA CD2 . 20113 1 87 . 1 1 8 8 NFA CZ C 13 128.498 0.10 . 1 . . . . 8 NFA CZ . 20113 1 88 . 1 1 8 8 NFA HZ H 1 7.093 0.01 . 1 . . . . 8 NFA HZ . 20113 1 89 . 1 1 8 8 NFA HD1 H 1 7.354 0.01 . 3 . . . . 8 NFA HD1 . 20113 1 90 . 1 1 8 8 NFA HD2 H 1 7.354 0.01 . 3 . . . . 8 NFA HD2 . 20113 1 91 . 1 1 8 8 NFA HE1 H 1 7.206 0.01 . 3 . . . . 8 NFA HE1 . 20113 1 92 . 1 1 8 8 NFA HE2 H 1 7.206 0.01 . 3 . . . . 8 NFA HE2 . 20113 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 20113 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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 . _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 4 '2D 1H-1H NOESY' . . . 20113 2 5 '2D 1H-1H TOCSY' . . . 20113 2 6 '2D 1H-13C HSQC' . . . 20113 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 PHE HA H 1 4.293 0.01 . 1 . . . . 1 PHE HA . 20113 2 2 . 1 1 1 1 PHE HB2 H 1 3.300 0.01 . 2 . . . . 1 PHE HB2 . 20113 2 3 . 1 1 1 1 PHE HB3 H 1 3.300 0.01 . 2 . . . . 1 PHE HB3 . 20113 2 4 . 1 1 1 1 PHE HD1 H 1 7.257 0.01 . 3 . . . . 1 PHE HD1 . 20113 2 5 . 1 1 1 1 PHE HD2 H 1 7.257 0.01 . 3 . . . . 1 PHE HD2 . 20113 2 6 . 1 1 1 1 PHE CA C 13 57.253 0.10 . 1 . . . . 1 PHE CA . 20113 2 7 . 1 1 1 1 PHE CB C 13 39.338 0.10 . 1 . . . . 1 PHE CB . 20113 2 8 . 1 1 2 2 PHE H H 1 7.850 0.01 . 1 . . . . 2 PHE H . 20113 2 9 . 1 1 2 2 PHE HA H 1 4.576 0.01 . 1 . . . . 2 PHE HA . 20113 2 10 . 1 1 2 2 PHE HB2 H 1 3.076 0.01 . 2 . . . . 2 PHE HB2 . 20113 2 11 . 1 1 2 2 PHE HB3 H 1 3.076 0.01 . 2 . . . . 2 PHE HB3 . 20113 2 12 . 1 1 2 2 PHE HD1 H 1 7.133 0.01 . 3 . . . . 2 PHE HD1 . 20113 2 13 . 1 1 2 2 PHE HD2 H 1 7.133 0.01 . 3 . . . . 2 PHE HD2 . 20113 2 14 . 1 1 2 2 PHE CA C 13 59.162 0.10 . 1 . . . . 2 PHE CA . 20113 2 15 . 1 1 2 2 PHE CB C 13 39.298 0.10 . 1 . . . . 2 PHE CB . 20113 2 16 . 1 1 3 3 PHE H H 1 7.820 0.01 . 1 . . . . 3 PHE H . 20113 2 17 . 1 1 3 3 PHE HA H 1 4.341 0.01 . 1 . . . . 3 PHE HA . 20113 2 18 . 1 1 3 3 PHE HB2 H 1 3.166 0.01 . 2 . . . . 3 PHE HB2 . 20113 2 19 . 1 1 3 3 PHE HB3 H 1 3.038 0.01 . 2 . . . . 3 PHE HB3 . 20113 2 20 . 1 1 3 3 PHE HD1 H 1 7.191 0.01 . 3 . . . . 3 PHE HD1 . 20113 2 21 . 1 1 3 3 PHE HD2 H 1 7.191 0.01 . 3 . . . . 3 PHE HD2 . 20113 2 22 . 1 1 3 3 PHE CA C 13 60.130 0.10 . 1 . . . . 3 PHE CA . 20113 2 23 . 1 1 3 3 PHE CB C 13 39.293 0.10 . 1 . . . . 3 PHE CB . 20113 2 24 . 1 1 4 4 LEU H H 1 7.880 0.01 . 1 . . . . 4 LEU H . 20113 2 25 . 1 1 4 4 LEU HA H 1 4.093 0.01 . 1 . . . . 4 LEU HA . 20113 2 26 . 1 1 4 4 LEU HB2 H 1 1.863 0.01 . 2 . . . . 4 LEU HB2 . 20113 2 27 . 1 1 4 4 LEU HB3 H 1 1.611 0.01 . 2 . . . . 4 LEU HB3 . 20113 2 28 . 1 1 4 4 LEU HD11 H 1 0.971 0.01 . 2 . . . . 4 LEU HD11 . 20113 2 29 . 1 1 4 4 LEU HD12 H 1 0.971 0.01 . 2 . . . . 4 LEU HD12 . 20113 2 30 . 1 1 4 4 LEU HD13 H 1 0.971 0.01 . 2 . . . . 4 LEU HD13 . 20113 2 31 . 1 1 4 4 LEU HD21 H 1 0.926 0.01 . 2 . . . . 4 LEU HD21 . 20113 2 32 . 1 1 4 4 LEU HD22 H 1 0.926 0.01 . 2 . . . . 4 LEU HD22 . 20113 2 33 . 1 1 4 4 LEU HD23 H 1 0.926 0.01 . 2 . . . . 4 LEU HD23 . 20113 2 34 . 1 1 4 4 LEU HG H 1 1.717 0.01 . 1 . . . . 4 LEU HG . 20113 2 35 . 1 1 4 4 LEU CA C 13 57.247 0.10 . 1 . . . . 4 LEU CA . 20113 2 36 . 1 1 4 4 LEU CB C 13 41.273 0.10 . 1 . . . . 4 LEU CB . 20113 2 37 . 1 1 4 4 LEU CD1 C 13 25.771 0.10 . 2 . . . . 4 LEU CD1 . 20113 2 38 . 1 1 4 4 LEU CD2 C 13 23.653 0.10 . 2 . . . . 4 LEU CD2 . 20113 2 39 . 1 1 4 4 LEU CG C 13 27.238 0.10 . 1 . . . . 4 LEU CG . 20113 2 40 . 1 1 5 5 SER H H 1 7.940 0.01 . 1 . . . . 5 SER H . 20113 2 41 . 1 1 5 5 SER HA H 1 4.266 0.01 . 1 . . . . 5 SER HA . 20113 2 42 . 1 1 5 5 SER HB2 H 1 3.945 0.01 . 2 . . . . 5 SER HB2 . 20113 2 43 . 1 1 5 5 SER HB3 H 1 3.945 0.01 . 2 . . . . 5 SER HB3 . 20113 2 44 . 1 1 5 5 SER CA C 13 60.630 0.10 . 1 . . . . 5 SER CA . 20113 2 45 . 1 1 5 5 SER CB C 13 62.988 0.10 . 1 . . . . 5 SER CB . 20113 2 46 . 1 1 6 6 ARG H H 1 7.720 0.01 . 1 . . . . 6 ARG H . 20113 2 47 . 1 1 6 6 ARG HA H 1 4.181 0.01 . 1 . . . . 6 ARG HA . 20113 2 48 . 1 1 6 6 ARG HB2 H 1 1.849 0.01 . 2 . . . . 6 ARG HB2 . 20113 2 49 . 1 1 6 6 ARG HB3 H 1 1.849 0.01 . 2 . . . . 6 ARG HB3 . 20113 2 50 . 1 1 6 6 ARG HD2 H 1 3.124 0.01 . 2 . . . . 6 ARG HD2 . 20113 2 51 . 1 1 6 6 ARG HD3 H 1 3.124 0.01 . 2 . . . . 6 ARG HD3 . 20113 2 52 . 1 1 6 6 ARG HG2 H 1 1.622 0.01 . 2 . . . . 6 ARG HG2 . 20113 2 53 . 1 1 6 6 ARG HG3 H 1 1.622 0.01 . 2 . . . . 6 ARG HG3 . 20113 2 54 . 1 1 6 6 ARG CA C 13 57.629 0.10 . 1 . . . . 6 ARG CA . 20113 2 55 . 1 1 6 6 ARG CB C 13 30.349 0.10 . 1 . . . . 6 ARG CB . 20113 2 56 . 1 1 6 6 ARG CD C 13 43.382 0.10 . 1 . . . . 6 ARG CD . 20113 2 57 . 1 1 6 6 ARG CG C 13 27.399 0.10 . 1 . . . . 6 ARG CG . 20113 2 58 . 1 1 7 7 ILE H H 1 7.450 0.01 . 1 . . . . 7 ILE H . 20113 2 59 . 1 1 7 7 ILE HA H 1 3.899 0.01 . 1 . . . . 7 ILE HA . 20113 2 60 . 1 1 7 7 ILE HB H 1 1.542 0.01 . 1 . . . . 7 ILE HB . 20113 2 61 . 1 1 7 7 ILE HD11 H 1 0.713 0.01 . 1 . . . . 7 ILE HD11 . 20113 2 62 . 1 1 7 7 ILE HD12 H 1 0.713 0.01 . 1 . . . . 7 ILE HD12 . 20113 2 63 . 1 1 7 7 ILE HD13 H 1 0.713 0.01 . 1 . . . . 7 ILE HD13 . 20113 2 64 . 1 1 7 7 ILE HG12 H 1 1.298 0.01 . 2 . . . . 7 ILE HG12 . 20113 2 65 . 1 1 7 7 ILE HG13 H 1 1.002 0.01 . 2 . . . . 7 ILE HG13 . 20113 2 66 . 1 1 7 7 ILE HG21 H 1 0.360 0.01 . 1 . . . . 7 ILE HG21 . 20113 2 67 . 1 1 7 7 ILE HG22 H 1 0.360 0.01 . 1 . . . . 7 ILE HG22 . 20113 2 68 . 1 1 7 7 ILE HG23 H 1 0.360 0.01 . 1 . . . . 7 ILE HG23 . 20113 2 69 . 1 1 7 7 ILE CA C 13 62.623 0.10 . 1 . . . . 7 ILE CA . 20113 2 70 . 1 1 7 7 ILE CB C 13 38.883 0.10 . 1 . . . . 7 ILE CB . 20113 2 71 . 1 1 7 7 ILE CD1 C 13 13.180 0.10 . 1 . . . . 7 ILE CD1 . 20113 2 72 . 1 1 7 7 ILE CG1 C 13 27.582 0.10 . 1 . . . . 7 ILE CG1 . 20113 2 73 . 1 1 7 7 ILE CG2 C 13 17.177 0.10 . 1 . . . . 7 ILE CG2 . 20113 2 74 . 1 1 8 8 NFA H H 1 7.740 0.01 . 1 . . . . 8 NFA H . 20113 2 75 . 1 1 8 8 NFA CA C 13 57.724 0.10 . 1 . . . . 8 NFA CA . 20113 2 76 . 1 1 8 8 NFA HA H 1 4.633 0.01 . 1 . . . . 8 NFA HA . 20113 2 77 . 1 1 8 8 NFA CB C 13 39.898 0.10 . 1 . . . . 8 NFA CB . 20113 2 78 . 1 1 8 8 NFA HB2 H 1 3.315 0.01 . 2 . . . . 8 NFA HB2 . 20113 2 79 . 1 1 8 8 NFA HB3 H 1 2.840 0.01 . 2 . . . . 8 NFA HB3 . 20113 2 80 . 1 1 8 8 NFA HD1 H 1 7.341 0.01 . 3 . . . . 8 NFA HD1 . 20113 2 81 . 1 1 8 8 NFA HD2 H 1 7.341 0.01 . 3 . . . . 8 NFA HD2 . 20113 2 stop_ save_