################################### # 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 51703 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'melittin tetramer' _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.050 _Assigned_chem_shift_list.Chem_shift_15N_err 0.050 _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 '3D HNCA' . . . 51703 1 2 '3D HNCO' . . . 51703 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 . . 51703 1 2 $software_2 . . 51703 1 3 $software_3 . . 51703 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 4 4 ALA C C 13 180.73 0.050 . 1 . . . . . 4 ALA C . 51703 1 2 . 1 . 1 4 4 ALA CA C 13 54.45 0.050 . 1 . . . . . 4 ALA CA . 51703 1 3 . 1 . 1 5 5 VAL H H 1 7.613 0.005 . 1 . . . . . 5 VAL H . 51703 1 4 . 1 . 1 5 5 VAL C C 13 177.72 0.050 . 1 . . . . . 5 VAL C . 51703 1 5 . 1 . 1 5 5 VAL CA C 13 65.03 0.050 . 1 . . . . . 5 VAL CA . 51703 1 6 . 1 . 1 5 5 VAL N N 15 118.96 0.050 . 1 . . . . . 5 VAL N . 51703 1 7 . 1 . 1 6 6 LEU H H 1 8.327 0.005 . 1 . . . . . 6 LEU H . 51703 1 8 . 1 . 1 6 6 LEU C C 13 179.55 0.050 . 1 . . . . . 6 LEU C . 51703 1 9 . 1 . 1 6 6 LEU CA C 13 57.52 0.050 . 1 . . . . . 6 LEU CA . 51703 1 10 . 1 . 1 6 6 LEU N N 15 119.19 0.050 . 1 . . . . . 6 LEU N . 51703 1 11 . 1 . 1 7 7 LYS H H 1 7.811 0.005 . 1 . . . . . 7 LYS H . 51703 1 12 . 1 . 1 7 7 LYS C C 13 179.25 0.050 . 1 . . . . . 7 LYS C . 51703 1 13 . 1 . 1 7 7 LYS CA C 13 58.22 0.050 . 1 . . . . . 7 LYS CA . 51703 1 14 . 1 . 1 7 7 LYS N N 15 119.44 0.050 . 1 . . . . . 7 LYS N . 51703 1 15 . 1 . 1 8 8 VAL H H 1 7.610 0.005 . 1 . . . . . 8 VAL H . 51703 1 16 . 1 . 1 8 8 VAL C C 13 178.45 0.050 . 1 . . . . . 8 VAL C . 51703 1 17 . 1 . 1 8 8 VAL CA C 13 65.69 0.050 . 1 . . . . . 8 VAL CA . 51703 1 18 . 1 . 1 8 8 VAL N N 15 119.19 0.050 . 1 . . . . . 8 VAL N . 51703 1 19 . 1 . 1 9 9 LEU H H 1 8.131 0.005 . 1 . . . . . 9 LEU H . 51703 1 20 . 1 . 1 9 9 LEU C C 13 177.46 0.050 . 1 . . . . . 9 LEU C . 51703 1 21 . 1 . 1 9 9 LEU CA C 13 57.23 0.050 . 1 . . . . . 9 LEU CA . 51703 1 22 . 1 . 1 9 9 LEU N N 15 118.03 0.050 . 1 . . . . . 9 LEU N . 51703 1 23 . 1 . 1 10 10 THR H H 1 8.184 0.005 . 1 . . . . . 10 THR H . 51703 1 24 . 1 . 1 10 10 THR C C 13 176.69 0.050 . 1 . . . . . 10 THR C . 51703 1 25 . 1 . 1 10 10 THR CA C 13 64.86 0.050 . 1 . . . . . 10 THR CA . 51703 1 26 . 1 . 1 10 10 THR N N 15 109.66 0.050 . 1 . . . . . 10 THR N . 51703 1 27 . 1 . 1 11 11 THR H H 1 7.950 0.005 . 1 . . . . . 11 THR H . 51703 1 28 . 1 . 1 11 11 THR C C 13 176.57 0.050 . 1 . . . . . 11 THR C . 51703 1 29 . 1 . 1 11 11 THR CA C 13 63.56 0.050 . 1 . . . . . 11 THR CA . 51703 1 30 . 1 . 1 11 11 THR N N 15 112.69 0.050 . 1 . . . . . 11 THR N . 51703 1 31 . 1 . 1 12 12 GLY H H 1 8.343 0.005 . 1 . . . . . 12 GLY H . 51703 1 32 . 1 . 1 12 12 GLY C C 13 174.41 0.050 . 1 . . . . . 12 GLY C . 51703 1 33 . 1 . 1 12 12 GLY CA C 13 46.09 0.050 . 1 . . . . . 12 GLY CA . 51703 1 34 . 1 . 1 12 12 GLY N N 15 110.68 0.050 . 1 . . . . . 12 GLY N . 51703 1 35 . 1 . 1 13 13 LEU H H 1 8.188 0.005 . 1 . . . . . 13 LEU H . 51703 1 36 . 1 . 1 13 13 LEU CA C 13 58.89 0.050 . 1 . . . . . 13 LEU CA . 51703 1 37 . 1 . 1 13 13 LEU N N 15 121.22 0.050 . 1 . . . . . 13 LEU N . 51703 1 38 . 1 . 1 14 14 PRO C C 13 179.35 0.050 . 1 . . . . . 14 PRO C . 51703 1 39 . 1 . 1 14 14 PRO CA C 13 66.02 0.050 . 1 . . . . . 14 PRO CA . 51703 1 40 . 1 . 1 15 15 ALA H H 1 7.389 0.005 . 1 . . . . . 15 ALA H . 51703 1 41 . 1 . 1 15 15 ALA C C 13 180.68 0.050 . 1 . . . . . 15 ALA C . 51703 1 42 . 1 . 1 15 15 ALA CA C 13 54.40 0.050 . 1 . . . . . 15 ALA CA . 51703 1 43 . 1 . 1 15 15 ALA N N 15 119.06 0.050 . 1 . . . . . 15 ALA N . 51703 1 44 . 1 . 1 16 16 LEU H H 1 8.087 0.005 . 1 . . . . . 16 LEU H . 51703 1 45 . 1 . 1 16 16 LEU C C 13 178.06 0.050 . 1 . . . . . 16 LEU C . 51703 1 46 . 1 . 1 16 16 LEU CA C 13 57.75 0.050 . 1 . . . . . 16 LEU CA . 51703 1 47 . 1 . 1 16 16 LEU N N 15 121.12 0.050 . 1 . . . . . 16 LEU N . 51703 1 48 . 1 . 1 17 17 ILE H H 1 8.522 0.005 . 1 . . . . . 17 ILE H . 51703 1 49 . 1 . 1 17 17 ILE C C 13 178.09 0.050 . 1 . . . . . 17 ILE C . 51703 1 50 . 1 . 1 17 17 ILE CA C 13 64.97 0.050 . 1 . . . . . 17 ILE CA . 51703 1 51 . 1 . 1 17 17 ILE N N 15 118.88 0.050 . 1 . . . . . 17 ILE N . 51703 1 52 . 1 . 1 18 18 SER H H 1 8.213 0.005 . 1 . . . . . 18 SER H . 51703 1 53 . 1 . 1 18 18 SER C C 13 176.53 0.050 . 1 . . . . . 18 SER C . 51703 1 54 . 1 . 1 18 18 SER CA C 13 61.36 0.005 . 1 . . . . . 18 SER CA . 51703 1 55 . 1 . 1 18 18 SER N N 15 113.70 0.050 . 1 . . . . . 18 SER N . 51703 1 56 . 1 . 1 19 19 TRP H H 1 8.114 0.005 . 1 . . . . . 19 TRP H . 51703 1 57 . 1 . 1 19 19 TRP C C 13 178.34 0.050 . 1 . . . . . 19 TRP C . 51703 1 58 . 1 . 1 19 19 TRP CA C 13 62.14 0.050 . 1 . . . . . 19 TRP CA . 51703 1 59 . 1 . 1 19 19 TRP N N 15 123.30 0.050 . 1 . . . . . 19 TRP N . 51703 1 60 . 1 . 1 20 20 ILE H H 1 8.636 0.005 . 1 . . . . . 20 ILE H . 51703 1 61 . 1 . 1 20 20 ILE C C 13 177.73 0.050 . 1 . . . . . 20 ILE C . 51703 1 62 . 1 . 1 20 20 ILE CA C 13 65.51 0.050 . 1 . . . . . 20 ILE CA . 51703 1 63 . 1 . 1 20 20 ILE N N 15 118.42 0.050 . 1 . . . . . 20 ILE N . 51703 1 64 . 1 . 1 21 21 LYS H H 1 8.312 0.005 . 1 . . . . . 21 LYS H . 51703 1 65 . 1 . 1 21 21 LYS C C 13 179.35 0.050 . 1 . . . . . 21 LYS C . 51703 1 66 . 1 . 1 21 21 LYS CA C 13 59.66 0.050 . 1 . . . . . 21 LYS CA . 51703 1 67 . 1 . 1 21 21 LYS N N 15 117.64 0.050 . 1 . . . . . 21 LYS N . 51703 1 68 . 1 . 1 22 22 ARG H H 1 7.844 0.005 . 1 . . . . . 22 ARG H . 51703 1 69 . 1 . 1 22 22 ARG C C 13 178.74 0.050 . 1 . . . . . 22 ARG C . 51703 1 70 . 1 . 1 22 22 ARG CA C 13 58.33 0.050 . 1 . . . . . 22 ARG CA . 51703 1 71 . 1 . 1 22 22 ARG N N 15 118.34 0.050 . 1 . . . . . 22 ARG N . 51703 1 72 . 1 . 1 23 23 LYS H H 1 8.017 0.005 . 1 . . . . . 23 LYS H . 51703 1 73 . 1 . 1 23 23 LYS C C 13 179.12 0.050 . 1 . . . . . 23 LYS C . 51703 1 74 . 1 . 1 23 23 LYS CA C 13 56.06 0.050 . 1 . . . . . 23 LYS CA . 51703 1 75 . 1 . 1 23 23 LYS N N 15 119.02 0.050 . 1 . . . . . 23 LYS N . 51703 1 76 . 1 . 1 24 24 ARG H H 1 8.374 0.005 . 1 . . . . . 24 ARG H . 51703 1 77 . 1 . 1 24 24 ARG C C 13 177.47 0.050 . 1 . . . . . 24 ARG C . 51703 1 78 . 1 . 1 24 24 ARG CA C 13 57.63 0.050 . 1 . . . . . 24 ARG CA . 51703 1 79 . 1 . 1 24 24 ARG N N 15 119.32 0.050 . 1 . . . . . 24 ARG N . 51703 1 80 . 1 . 1 25 25 GLN H H 1 7.829 0.005 . 1 . . . . . 25 GLN H . 51703 1 81 . 1 . 1 25 25 GLN C C 13 176.51 0.050 . 1 . . . . . 25 GLN C . 51703 1 82 . 1 . 1 25 25 GLN CA C 13 56.39 0.050 . 1 . . . . . 25 GLN CA . 51703 1 83 . 1 . 1 25 25 GLN N N 15 119.02 0.050 . 1 . . . . . 25 GLN N . 51703 1 84 . 1 . 1 26 26 GLN H H 1 7.991 0.005 . 1 . . . . . 26 GLN H . 51703 1 85 . 1 . 1 26 26 GLN CA C 13 55.70 0.050 . 1 . . . . . 26 GLN CA . 51703 1 86 . 1 . 1 26 26 GLN N N 15 119.88 0.050 . 1 . . . . . 26 GLN N . 51703 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 51703 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'melittin monomer' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.050 _Assigned_chem_shift_list.Chem_shift_15N_err 0.050 _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 3 '3D HNCA' . . . 51703 2 4 '3D HNCO' . . . 51703 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 . . 51703 2 2 $software_2 . . 51703 2 3 $software_3 . . 51703 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 1 1 GLY C C 13 170.51 0.050 . 1 . . . . . 1 GLY C . 51703 2 2 . 1 . 1 1 1 GLY CA C 13 43.23 0.050 . 1 . . . . . 1 GLY CA . 51703 2 3 . 1 . 1 2 2 ILE H H 1 8.523 0.005 . 1 . . . . . 2 ILE H . 51703 2 4 . 1 . 1 2 2 ILE C C 13 176.83 0.050 . 1 . . . . . 2 ILE C . 51703 2 5 . 1 . 1 2 2 ILE CA C 13 61.50 0.050 . 1 . . . . . 2 ILE CA . 51703 2 6 . 1 . 1 2 2 ILE N N 15 119.81 0.050 . 1 . . . . . 2 ILE N . 51703 2 7 . 1 . 1 3 3 GLY H H 1 8.578 0.005 . 1 . . . . . 3 GLY H . 51703 2 8 . 1 . 1 3 3 GLY C C 13 173.60 0.050 . 1 . . . . . 3 GLY C . 51703 2 9 . 1 . 1 3 3 GLY CA C 13 45.02 0.050 . 1 . . . . . 3 GLY CA . 51703 2 10 . 1 . 1 3 3 GLY N N 15 112.75 0.050 . 1 . . . . . 3 GLY N . 51703 2 11 . 1 . 1 4 4 ALA H H 1 8.188 0.005 . 1 . . . . . 4 ALA H . 51703 2 12 . 1 . 1 4 4 ALA C C 13 177.73 0.050 . 1 . . . . . 4 ALA C . 51703 2 13 . 1 . 1 4 4 ALA CA C 13 52.34 0.050 . 1 . . . . . 4 ALA CA . 51703 2 14 . 1 . 1 4 4 ALA N N 15 124.36 0.050 . 1 . . . . . 4 ALA N . 51703 2 15 . 1 . 1 5 5 VAL H H 1 8.219 0.005 . 1 . . . . . 5 VAL H . 51703 2 16 . 1 . 1 5 5 VAL C C 13 176.11 0.050 . 1 . . . . . 5 VAL C . 51703 2 17 . 1 . 1 5 5 VAL CA C 13 62.29 0.050 . 1 . . . . . 5 VAL CA . 51703 2 18 . 1 . 1 5 5 VAL N N 15 120.67 0.050 . 1 . . . . . 5 VAL N . 51703 2 19 . 1 . 1 6 6 LEU H H 1 8.380 0.005 . 1 . . . . . 6 LEU H . 51703 2 20 . 1 . 1 6 6 LEU C C 13 176.98 0.050 . 1 . . . . . 6 LEU C . 51703 2 21 . 1 . 1 6 6 LEU CA C 13 55.03 0.050 . 1 . . . . . 6 LEU CA . 51703 2 22 . 1 . 1 6 6 LEU N N 15 126.99 0.050 . 1 . . . . . 6 LEU N . 51703 2 23 . 1 . 1 7 7 LYS H H 1 8.378 0.005 . 1 . . . . . 7 LYS H . 51703 2 24 . 1 . 1 7 7 LYS C C 13 176.16 0.050 . 1 . . . . . 7 LYS C . 51703 2 25 . 1 . 1 7 7 LYS CA C 13 56.14 0.050 . 1 . . . . . 7 LYS CA . 51703 2 26 . 1 . 1 7 7 LYS N N 15 123.87 0.050 . 1 . . . . . 7 LYS N . 51703 2 27 . 1 . 1 8 8 VAL H H 1 8.236 0.005 . 1 . . . . . 8 VAL H . 51703 2 28 . 1 . 1 8 8 VAL C C 13 175.95 0.050 . 1 . . . . . 8 VAL C . 51703 2 29 . 1 . 1 8 8 VAL CA C 13 62.23 0.050 . 1 . . . . . 8 VAL CA . 51703 2 30 . 1 . 1 8 8 VAL N N 15 123.00 0.050 . 1 . . . . . 8 VAL N . 51703 2 31 . 1 . 1 9 9 LEU H H 1 8.486 0.005 . 1 . . . . . 9 LEU H . 51703 2 32 . 1 . 1 9 9 LEU C C 13 177.56 0.050 . 1 . . . . . 9 LEU C . 51703 2 33 . 1 . 1 9 9 LEU CA C 13 55.05 0.050 . 1 . . . . . 9 LEU CA . 51703 2 34 . 1 . 1 9 9 LEU N N 15 126.82 0.050 . 1 . . . . . 9 LEU N . 51703 2 35 . 1 . 1 10 10 THR H H 1 8.285 0.005 . 1 . . . . . 10 THR H . 51703 2 36 . 1 . 1 10 10 THR C C 13 174.60 0.050 . 1 . . . . . 10 THR C . 51703 2 37 . 1 . 1 10 10 THR CA C 13 61.78 0.050 . 1 . . . . . 10 THR CA . 51703 2 38 . 1 . 1 10 10 THR N N 15 115.72 0.050 . 1 . . . . . 10 THR N . 51703 2 39 . 1 . 1 11 11 THR H H 1 8.117 0.005 . 1 . . . . . 11 THR H . 51703 2 40 . 1 . 1 11 11 THR C C 13 174.89 0.050 . 1 . . . . . 11 THR C . 51703 2 41 . 1 . 1 11 11 THR CA C 13 61.77 0.050 . 1 . . . . . 11 THR CA . 51703 2 42 . 1 . 1 11 11 THR N N 15 115.71 0.050 . 1 . . . . . 11 THR N . 51703 2 43 . 1 . 1 12 12 GLY H H 1 8.409 0.005 . 1 . . . . . 12 GLY H . 51703 2 44 . 1 . 1 12 12 GLY C C 13 173.67 0.050 . 1 . . . . . 12 GLY C . 51703 2 45 . 1 . 1 12 12 GLY CA C 13 45.06 0.050 . 1 . . . . . 12 GLY CA . 51703 2 46 . 1 . 1 12 12 GLY N N 15 110.82 0.050 . 1 . . . . . 12 GLY N . 51703 2 47 . 1 . 1 13 13 LEU H H 1 8.161 0.005 . 1 . . . . . 13 LEU H . 51703 2 48 . 1 . 1 13 13 LEU CA C 13 53.57 0.050 . 1 . . . . . 13 LEU CA . 51703 2 49 . 1 . 1 13 13 LEU N N 15 123.14 0.050 . 1 . . . . . 13 LEU N . 51703 2 50 . 1 . 1 14 14 PRO C C 13 176.86 0.050 . 1 . . . . . 14 PRO C . 51703 2 51 . 1 . 1 14 14 PRO CA C 13 63.32 0.050 . 1 . . . . . 14 PRO CA . 51703 2 52 . 1 . 1 15 15 ALA H H 1 8.328 0.005 . 1 . . . . . 15 ALA H . 51703 2 53 . 1 . 1 15 15 ALA C C 13 177.93 0.050 . 1 . . . . . 15 ALA C . 51703 2 54 . 1 . 1 15 15 ALA CA C 13 52.61 0.050 . 1 . . . . . 15 ALA CA . 51703 2 55 . 1 . 1 15 15 ALA N N 15 123.76 0.050 . 1 . . . . . 15 ALA N . 51703 2 56 . 1 . 1 16 16 LEU H H 1 8.169 0.005 . 1 . . . . . 16 LEU H . 51703 2 57 . 1 . 1 16 16 LEU C C 13 177.49 0.050 . 1 . . . . . 16 LEU C . 51703 2 58 . 1 . 1 16 16 LEU CA C 13 55.44 0.050 . 1 . . . . . 16 LEU CA . 51703 2 59 . 1 . 1 16 16 LEU N N 15 121.74 0.050 . 1 . . . . . 16 LEU N . 51703 2 60 . 1 . 1 17 17 ILE H H 1 8.139 0.005 . 1 . . . . . 17 ILE H . 51703 2 61 . 1 . 1 17 17 ILE C C 13 176.54 0.050 . 1 . . . . . 17 ILE C . 51703 2 62 . 1 . 1 17 17 ILE CA C 13 61.37 0.050 . 1 . . . . . 17 ILE CA . 51703 2 63 . 1 . 1 17 17 ILE N N 15 122.04 0.050 . 1 . . . . . 17 ILE N . 51703 2 64 . 1 . 1 18 18 SER H H 1 8.275 0.005 . 1 . . . . . 18 SER H . 51703 2 65 . 1 . 1 18 18 SER C C 13 174.61 0.050 . 1 . . . . . 18 SER C . 51703 2 66 . 1 . 1 18 18 SER CA C 13 58.67 0.005 . 1 . . . . . 18 SER CA . 51703 2 67 . 1 . 1 18 18 SER N N 15 119.15 0.050 . 1 . . . . . 18 SER N . 51703 2 68 . 1 . 1 19 19 TRP H H 1 8.148 0.005 . 1 . . . . . 19 TRP H . 51703 2 69 . 1 . 1 19 19 TRP C C 13 176.53 0.050 . 1 . . . . . 19 TRP C . 51703 2 70 . 1 . 1 19 19 TRP CA C 13 58.22 0.050 . 1 . . . . . 19 TRP CA . 51703 2 71 . 1 . 1 19 19 TRP N N 15 123.51 0.050 . 1 . . . . . 19 TRP N . 51703 2 72 . 1 . 1 20 20 ILE H H 1 7.892 0.005 . 1 . . . . . 20 ILE H . 51703 2 73 . 1 . 1 20 20 ILE C C 13 176.32 0.050 . 1 . . . . . 20 ILE C . 51703 2 74 . 1 . 1 20 20 ILE CA C 13 61.87 0.050 . 1 . . . . . 20 ILE CA . 51703 2 75 . 1 . 1 20 20 ILE N N 15 121.96 0.050 . 1 . . . . . 20 ILE N . 51703 2 76 . 1 . 1 21 21 LYS H H 1 8.061 0.005 . 1 . . . . . 21 LYS H . 51703 2 77 . 1 . 1 21 21 LYS C C 13 176.82 0.050 . 1 . . . . . 21 LYS C . 51703 2 78 . 1 . 1 21 21 LYS CA C 13 56.91 0.050 . 1 . . . . . 21 LYS CA . 51703 2 79 . 1 . 1 21 21 LYS N N 15 123.98 0.050 . 1 . . . . . 21 LYS N . 51703 2 80 . 1 . 1 22 22 ARG H H 1 8.121 0.005 . 1 . . . . . 22 ARG H . 51703 2 81 . 1 . 1 22 22 ARG C C 13 176.51 0.050 . 1 . . . . . 22 ARG C . 51703 2 82 . 1 . 1 22 22 ARG CA C 13 56.51 0.050 . 1 . . . . . 22 ARG CA . 51703 2 83 . 1 . 1 22 22 ARG N N 15 123.98 0.050 . 1 . . . . . 22 ARG N . 51703 2 84 . 1 . 1 23 23 LYS H H 1 8.271 0.005 . 1 . . . . . 23 LYS H . 51703 2 85 . 1 . 1 23 23 LYS C C 13 176.89 0.050 . 1 . . . . . 23 LYS C . 51703 2 86 . 1 . 1 23 23 LYS CA C 13 56.65 0.050 . 1 . . . . . 23 LYS CA . 51703 2 87 . 1 . 1 23 23 LYS N N 15 122.59 0.050 . 1 . . . . . 23 LYS N . 51703 2 88 . 1 . 1 24 24 ARG H H 1 8.330 0.005 . 1 . . . . . 24 ARG H . 51703 2 89 . 1 . 1 24 24 ARG C C 13 176.49 0.050 . 1 . . . . . 24 ARG C . 51703 2 90 . 1 . 1 24 24 ARG CA C 13 56.45 0.050 . 1 . . . . . 24 ARG CA . 51703 2 91 . 1 . 1 24 24 ARG N N 15 122.38 0.050 . 1 . . . . . 24 ARG N . 51703 2 92 . 1 . 1 25 25 GLN H H 1 8.416 0.005 . 1 . . . . . 25 GLN H . 51703 2 93 . 1 . 1 25 25 GLN C C 13 175.92 0.050 . 1 . . . . . 25 GLN C . 51703 2 94 . 1 . 1 25 25 GLN CA C 13 56.00 0.050 . 1 . . . . . 25 GLN CA . 51703 2 95 . 1 . 1 25 25 GLN N N 15 121.77 0.050 . 1 . . . . . 25 GLN N . 51703 2 96 . 1 . 1 26 26 GLN H H 1 8.416 0.005 . 1 . . . . . 26 GLN H . 51703 2 97 . 1 . 1 26 26 GLN CA C 13 55.85 0.050 . 1 . . . . . 26 GLN CA . 51703 2 98 . 1 . 1 26 26 GLN N N 15 122.19 0.050 . 1 . . . . . 26 GLN N . 51703 2 stop_ save_