################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 54046 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name EHEE_rd2_0005_N31D_RT _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 $chem_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-15N HSQC' . . . 54046 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 $software_1 . . 54046 1 2 $software_2 . . 54046 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 23 23 THR H H 1 8.439 . . 1 . . . . . 23 THR H . 54046 1 2 . 1 . 1 23 23 THR N N 15 120.252 . . 1 . . . . . 23 THR N . 54046 1 3 . 1 . 1 24 24 ARG H H 1 8.065 . . 1 . . . . . 24 ARG H . 54046 1 4 . 1 . 1 24 24 ARG N N 15 123.422 . . 1 . . . . . 24 ARG N . 54046 1 5 . 1 . 1 25 25 TYR H H 1 8.980 . . 1 . . . . . 25 TYR H . 54046 1 6 . 1 . 1 25 25 TYR N N 15 123.224 . . 1 . . . . . 25 TYR N . 54046 1 7 . 1 . 1 26 26 ARG H H 1 8.400 . . 1 . . . . . 26 ARG H . 54046 1 8 . 1 . 1 26 26 ARG N N 15 123.034 . . 1 . . . . . 26 ARG N . 54046 1 9 . 1 . 1 27 27 PHE H H 1 9.585 . . 1 . . . . . 27 PHE H . 54046 1 10 . 1 . 1 27 27 PHE N N 15 121.833 . . 1 . . . . . 27 PHE N . 54046 1 11 . 1 . 1 28 28 THR H H 1 9.108 . . 1 . . . . . 28 THR H . 54046 1 12 . 1 . 1 28 28 THR N N 15 111.335 . . 1 . . . . . 28 THR N . 54046 1 13 . 1 . 1 29 29 ASP H H 1 7.634 . . 1 . . . . . 29 ASP H . 54046 1 14 . 1 . 1 29 29 ASP N N 15 120.655 . . 1 . . . . . 29 ASP N . 54046 1 15 . 1 . 1 31 31 GLU H H 1 8.042 . . 1 . . . . . 31 GLU H . 54046 1 16 . 1 . 1 31 31 GLU N N 15 117.786 . . 1 . . . . . 31 GLU N . 54046 1 17 . 1 . 1 32 32 GLU H H 1 8.002 . . 1 . . . . . 32 GLU H . 54046 1 18 . 1 . 1 32 32 GLU N N 15 120.226 . . 1 . . . . . 32 GLU N . 54046 1 19 . 1 . 1 33 33 ALA H H 1 7.296 . . 1 . . . . . 33 ALA H . 54046 1 20 . 1 . 1 33 33 ALA N N 15 121.625 . . 1 . . . . . 33 ALA N . 54046 1 21 . 1 . 1 34 34 ARG H H 1 8.298 . . 1 . . . . . 34 ARG H . 54046 1 22 . 1 . 1 34 34 ARG N N 15 115.929 . . 1 . . . . . 34 ARG N . 54046 1 23 . 1 . 1 35 35 ARG H H 1 8.096 . . 1 . . . . . 35 ARG H . 54046 1 24 . 1 . 1 35 35 ARG N N 15 121.487 . . 1 . . . . . 35 ARG N . 54046 1 25 . 1 . 1 36 36 ALA H H 1 7.738 . . 1 . . . . . 36 ALA H . 54046 1 26 . 1 . 1 36 36 ALA N N 15 123.208 . . 1 . . . . . 36 ALA N . 54046 1 27 . 1 . 1 37 37 ALA H H 1 8.548 . . 1 . . . . . 37 ALA H . 54046 1 28 . 1 . 1 37 37 ALA N N 15 119.567 . . 1 . . . . . 37 ALA N . 54046 1 29 . 1 . 1 38 38 LYS H H 1 7.784 . . 1 . . . . . 38 LYS H . 54046 1 30 . 1 . 1 38 38 LYS N N 15 117.652 . . 1 . . . . . 38 LYS N . 54046 1 31 . 1 . 1 39 39 GLU H H 1 7.601 . . 1 . . . . . 39 GLU H . 54046 1 32 . 1 . 1 39 39 GLU N N 15 120.678 . . 1 . . . . . 39 GLU N . 54046 1 33 . 1 . 1 40 40 TRP H H 1 8.310 . . 1 . . . . . 40 TRP H . 54046 1 34 . 1 . 1 40 40 TRP HE1 H 1 9.992 . . 1 . . . . . 40 TRP HE1 . 54046 1 35 . 1 . 1 40 40 TRP N N 15 119.318 . . 1 . . . . . 40 TRP N . 54046 1 36 . 1 . 1 40 40 TRP NE1 N 15 128.996 . . 1 . . . . . 40 TRP NE1 . 54046 1 37 . 1 . 1 41 41 ALA H H 1 8.586 . . 1 . . . . . 41 ALA H . 54046 1 38 . 1 . 1 41 41 ALA N N 15 122.952 . . 1 . . . . . 41 ALA N . 54046 1 39 . 1 . 1 42 42 ARG H H 1 8.268 . . 1 . . . . . 42 ARG H . 54046 1 40 . 1 . 1 42 42 ARG N N 15 121.748 . . 1 . . . . . 42 ARG N . 54046 1 41 . 1 . 1 43 43 ARG H H 1 7.570 . . 1 . . . . . 43 ARG H . 54046 1 42 . 1 . 1 43 43 ARG N N 15 116.671 . . 1 . . . . . 43 ARG N . 54046 1 43 . 1 . 1 44 44 GLY H H 1 7.976 . . 1 . . . . . 44 GLY H . 54046 1 44 . 1 . 1 44 44 GLY N N 15 106.036 . . 1 . . . . . 44 GLY N . 54046 1 45 . 1 . 1 45 45 TYR H H 1 7.675 . . 1 . . . . . 45 TYR H . 54046 1 46 . 1 . 1 45 45 TYR N N 15 119.298 . . 1 . . . . . 45 TYR N . 54046 1 47 . 1 . 1 46 46 GLN H H 1 9.149 . . 1 . . . . . 46 GLN H . 54046 1 48 . 1 . 1 46 46 GLN HE21 H 1 6.870 . . . . . . . . 46 GLN HE21 . 54046 1 49 . 1 . 1 46 46 GLN HE22 H 1 7.719 . . . . . . . . 46 GLN HE22 . 54046 1 50 . 1 . 1 46 46 GLN N N 15 121.489 . . 1 . . . . . 46 GLN N . 54046 1 51 . 1 . 1 46 46 GLN NE2 N 15 113.082 . . 1 . . . . . 46 GLN NE2 . 54046 1 52 . 1 . 1 47 47 VAL H H 1 8.360 . . 1 . . . . . 47 VAL H . 54046 1 53 . 1 . 1 47 47 VAL N N 15 119.898 . . 1 . . . . . 47 VAL N . 54046 1 54 . 1 . 1 48 48 HIS H H 1 8.658 . . 1 . . . . . 48 HIS H . 54046 1 55 . 1 . 1 48 48 HIS N N 15 123.442 . . 1 . . . . . 48 HIS N . 54046 1 56 . 1 . 1 49 49 VAL H H 1 8.665 . . 1 . . . . . 49 VAL H . 54046 1 57 . 1 . 1 49 49 VAL N N 15 127.339 . . 1 . . . . . 49 VAL N . 54046 1 58 . 1 . 1 50 50 THR H H 1 9.302 . . 1 . . . . . 50 THR H . 54046 1 59 . 1 . 1 50 50 THR N N 15 120.993 . . 1 . . . . . 50 THR N . 54046 1 60 . 1 . 1 51 51 GLN HE21 H 1 6.596 . . . . . . . . 51 GLN HE21 . 54046 1 61 . 1 . 1 51 51 GLN HE22 H 1 6.944 . . . . . . . . 51 GLN HE22 . 54046 1 62 . 1 . 1 51 51 GLN NE2 N 15 110.711 . . 1 . . . . . 51 GLN NE2 . 54046 1 63 . 1 . 1 53 53 GLY H H 1 8.566 . . 1 . . . . . 53 GLY H . 54046 1 64 . 1 . 1 53 53 GLY N N 15 113.623 . . 1 . . . . . 53 GLY N . 54046 1 65 . 1 . 1 56 56 TRP H H 1 9.157 . . 1 . . . . . 56 TRP H . 54046 1 66 . 1 . 1 56 56 TRP HE1 H 1 9.988 . . 1 . . . . . 56 TRP HE1 . 54046 1 67 . 1 . 1 56 56 TRP N N 15 121.284 . . 1 . . . . . 56 TRP N . 54046 1 68 . 1 . 1 56 56 TRP NE1 N 15 129.350 . . 1 . . . . . 56 TRP NE1 . 54046 1 69 . 1 . 1 57 57 GLU H H 1 9.621 . . 1 . . . . . 57 GLU H . 54046 1 70 . 1 . 1 57 57 GLU N N 15 123.552 . . 1 . . . . . 57 GLU N . 54046 1 71 . 1 . 1 58 58 VAL H H 1 9.481 . . 1 . . . . . 58 VAL H . 54046 1 72 . 1 . 1 58 58 VAL N N 15 125.047 . . 1 . . . . . 58 VAL N . 54046 1 73 . 1 . 1 59 59 GLU H H 1 9.197 . . 1 . . . . . 59 GLU H . 54046 1 74 . 1 . 1 59 59 GLU N N 15 128.911 . . 1 . . . . . 59 GLU N . 54046 1 75 . 1 . 1 60 60 VAL H H 1 8.788 . . 1 . . . . . 60 VAL H . 54046 1 76 . 1 . 1 60 60 VAL N N 15 126.857 . . 1 . . . . . 60 VAL N . 54046 1 77 . 1 . 1 61 61 ARG H H 1 8.982 . . 1 . . . . . 61 ARG H . 54046 1 78 . 1 . 1 61 61 ARG N N 15 131.805 . . 1 . . . . . 61 ARG N . 54046 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_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 54046 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name EHEE_rd2_0005_N31D_70C _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 $chem_shift_reference_2 _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 2 '2D 1H-15N HSQC' . . . 54046 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 $software_1 . . 54046 2 2 $software_2 . . 54046 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 25 25 TYR H H 1 8.794 . . 1 . . . . . 25 TYR H . 54046 2 2 . 1 . 1 25 25 TYR N N 15 122.743 . . 1 . . . . . 25 TYR N . 54046 2 3 . 1 . 1 27 27 PHE H H 1 9.395 . . 1 . . . . . 27 PHE H . 54046 2 4 . 1 . 1 27 27 PHE N N 15 121.315 . . 1 . . . . . 27 PHE N . 54046 2 5 . 1 . 1 31 31 GLU H H 1 7.913 . . 1 . . . . . 31 GLU H . 54046 2 6 . 1 . 1 31 31 GLU N N 15 118.014 . . 1 . . . . . 31 GLU N . 54046 2 7 . 1 . 1 32 32 GLU H H 1 7.669 . . 1 . . . . . 32 GLU H . 54046 2 8 . 1 . 1 32 32 GLU N N 15 119.545 . . 1 . . . . . 32 GLU N . 54046 2 9 . 1 . 1 33 33 ALA H H 1 7.100 . . 1 . . . . . 33 ALA H . 54046 2 10 . 1 . 1 33 33 ALA N N 15 120.920 . . 1 . . . . . 33 ALA N . 54046 2 11 . 1 . 1 34 34 ARG H H 1 8.064 . . 1 . . . . . 34 ARG H . 54046 2 12 . 1 . 1 34 34 ARG N N 15 115.790 . . 1 . . . . . 34 ARG N . 54046 2 13 . 1 . 1 35 35 ARG H H 1 7.911 . . 1 . . . . . 35 ARG H . 54046 2 14 . 1 . 1 35 35 ARG N N 15 120.624 . . 1 . . . . . 35 ARG N . 54046 2 15 . 1 . 1 36 36 ALA H H 1 7.624 . . 1 . . . . . 36 ALA H . 54046 2 16 . 1 . 1 36 36 ALA N N 15 122.553 . . 1 . . . . . 36 ALA N . 54046 2 17 . 1 . 1 37 37 ALA H H 1 8.332 . . 1 . . . . . 37 ALA H . 54046 2 18 . 1 . 1 37 37 ALA N N 15 119.028 . . 1 . . . . . 37 ALA N . 54046 2 19 . 1 . 1 38 38 LYS H H 1 7.668 . . 1 . . . . . 38 LYS H . 54046 2 20 . 1 . 1 38 38 LYS N N 15 117.163 . . 1 . . . . . 38 LYS N . 54046 2 21 . 1 . 1 39 39 GLU H H 1 7.586 . . 1 . . . . . 39 GLU H . 54046 2 22 . 1 . 1 39 39 GLU N N 15 119.940 . . 1 . . . . . 39 GLU N . 54046 2 23 . 1 . 1 40 40 TRP H H 1 8.093 . . 1 . . . . . 40 TRP H . 54046 2 24 . 1 . 1 40 40 TRP N N 15 118.778 . . 1 . . . . . 40 TRP N . 54046 2 25 . 1 . 1 41 41 ALA H H 1 8.450 . . 1 . . . . . 41 ALA H . 54046 2 26 . 1 . 1 41 41 ALA N N 15 123.042 . . 1 . . . . . 41 ALA N . 54046 2 27 . 1 . 1 42 42 ARG H H 1 8.079 . . 1 . . . . . 42 ARG H . 54046 2 28 . 1 . 1 42 42 ARG N N 15 120.120 . . 1 . . . . . 42 ARG N . 54046 2 29 . 1 . 1 43 43 ARG H H 1 7.428 . . 1 . . . . . 43 ARG H . 54046 2 30 . 1 . 1 43 43 ARG N N 15 116.640 . . 1 . . . . . 43 ARG N . 54046 2 31 . 1 . 1 44 44 GLY H H 1 7.812 . . 1 . . . . . 44 GLY H . 54046 2 32 . 1 . 1 44 44 GLY N N 15 105.571 . . 1 . . . . . 44 GLY N . 54046 2 33 . 1 . 1 45 45 TYR H H 1 7.477 . . 1 . . . . . 45 TYR H . 54046 2 34 . 1 . 1 45 45 TYR N N 15 118.979 . . 1 . . . . . 45 TYR N . 54046 2 35 . 1 . 1 46 46 GLN H H 1 8.973 . . 1 . . . . . 46 GLN H . 54046 2 36 . 1 . 1 46 46 GLN N N 15 121.488 . . 1 . . . . . 46 GLN N . 54046 2 37 . 1 . 1 47 47 VAL H H 1 7.998 . . 1 . . . . . 47 VAL H . 54046 2 38 . 1 . 1 47 47 VAL N N 15 119.669 . . 1 . . . . . 47 VAL N . 54046 2 39 . 1 . 1 48 48 HIS H H 1 8.607 . . 1 . . . . . 48 HIS H . 54046 2 40 . 1 . 1 48 48 HIS N N 15 124.167 . . 1 . . . . . 48 HIS N . 54046 2 41 . 1 . 1 50 50 THR H H 1 9.094 . . 1 . . . . . 50 THR H . 54046 2 42 . 1 . 1 50 50 THR N N 15 121.046 . . 1 . . . . . 50 THR N . 54046 2 43 . 1 . 1 56 56 TRP H H 1 8.948 . . 1 . . . . . 56 TRP H . 54046 2 44 . 1 . 1 56 56 TRP N N 15 121.232 . . 1 . . . . . 56 TRP N . 54046 2 45 . 1 . 1 57 57 GLU H H 1 9.376 . . 1 . . . . . 57 GLU H . 54046 2 46 . 1 . 1 57 57 GLU N N 15 123.513 . . 1 . . . . . 57 GLU N . 54046 2 47 . 1 . 1 58 58 VAL H H 1 9.193 . . 1 . . . . . 58 VAL H . 54046 2 48 . 1 . 1 58 58 VAL N N 15 124.546 . . 1 . . . . . 58 VAL N . 54046 2 49 . 1 . 1 59 59 GLU H H 1 9.051 . . 1 . . . . . 59 GLU H . 54046 2 50 . 1 . 1 59 59 GLU N N 15 128.614 . . 1 . . . . . 59 GLU N . 54046 2 51 . 1 . 1 60 60 VAL H H 1 8.421 . . 1 . . . . . 60 VAL H . 54046 2 52 . 1 . 1 60 60 VAL N N 15 125.941 . . 1 . . . . . 60 VAL N . 54046 2 53 . 1 . 1 61 61 ARG H H 1 8.665 . . 1 . . . . . 61 ARG H . 54046 2 54 . 1 . 1 61 61 ARG N N 15 131.106 . . 1 . . . . . 61 ARG N . 54046 2 stop_ save_