################################### # 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5731 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5731 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 SER HA H 1 4.23 0.02 . 1 . . . . . . . . 5731 1 2 . 1 1 1 1 SER HB2 H 1 3.98 0.02 . 1 . . . . . . . . 5731 1 3 . 1 1 1 1 SER HB3 H 1 3.98 0.02 . 1 . . . . . . . . 5731 1 4 . 1 1 2 2 THR H H 1 8.69 0.02 . 1 . . . . . . . . 5731 1 5 . 1 1 2 2 THR HA H 1 4.40 0.02 . 1 . . . . . . . . 5731 1 6 . 1 1 2 2 THR HB H 1 4.19 0.02 . 1 . . . . . . . . 5731 1 7 . 1 1 2 2 THR HG21 H 1 1.17 0.02 . 1 . . . . . . . . 5731 1 8 . 1 1 2 2 THR HG22 H 1 1.17 0.02 . 1 . . . . . . . . 5731 1 9 . 1 1 2 2 THR HG23 H 1 1.17 0.02 . 1 . . . . . . . . 5731 1 10 . 1 1 3 3 ASN H H 1 8.58 0.02 . 1 . . . . . . . . 5731 1 11 . 1 1 3 3 ASN HA H 1 4.69 0.02 . 1 . . . . . . . . 5731 1 12 . 1 1 3 3 ASN HB2 H 1 2.83 0.02 . 1 . . . . . . . . 5731 1 13 . 1 1 3 3 ASN HB3 H 1 2.78 0.02 . 1 . . . . . . . . 5731 1 14 . 1 1 3 3 ASN HD21 H 1 7.61 0.02 . 1 . . . . . . . . 5731 1 15 . 1 1 3 3 ASN HD22 H 1 7.13 0.02 . 1 . . . . . . . . 5731 1 16 . 1 1 4 4 ARG H H 1 8.43 0.02 . 1 . . . . . . . . 5731 1 17 . 1 1 4 4 ARG HA H 1 4.28 0.02 . 1 . . . . . . . . 5731 1 18 . 1 1 4 4 ARG HB2 H 1 1.86 0.02 . 1 . . . . . . . . 5731 1 19 . 1 1 4 4 ARG HB3 H 1 1.73 0.02 . 1 . . . . . . . . 5731 1 20 . 1 1 4 4 ARG HG2 H 1 1.60 0.02 . 1 . . . . . . . . 5731 1 21 . 1 1 4 4 ARG HG3 H 1 1.60 0.02 . 1 . . . . . . . . 5731 1 22 . 1 1 4 4 ARG HD2 H 1 3.16 0.02 . 1 . . . . . . . . 5731 1 23 . 1 1 4 4 ARG HD3 H 1 3.16 0.02 . 1 . . . . . . . . 5731 1 24 . 1 1 4 4 ARG HH11 H 1 7.15 0.02 . 2 . . . . . . . . 5731 1 25 . 1 1 4 4 ARG HH21 H 1 7.15 0.02 . 2 . . . . . . . . 5731 1 26 . 1 1 5 5 GLU H H 1 8.42 0.02 . 1 . . . . . . . . 5731 1 27 . 1 1 5 5 GLU HA H 1 4.19 0.02 . 1 . . . . . . . . 5731 1 28 . 1 1 5 5 GLU HB2 H 1 1.91 0.02 . 1 . . . . . . . . 5731 1 29 . 1 1 5 5 GLU HB3 H 1 1.91 0.02 . 1 . . . . . . . . 5731 1 30 . 1 1 5 5 GLU HG2 H 1 2.21 0.02 . 1 . . . . . . . . 5731 1 31 . 1 1 5 5 GLU HG3 H 1 2.21 0.02 . 1 . . . . . . . . 5731 1 32 . 1 1 6 6 ASN H H 1 8.36 0.02 . 1 . . . . . . . . 5731 1 33 . 1 1 6 6 ASN HA H 1 4.61 0.02 . 1 . . . . . . . . 5731 1 34 . 1 1 6 6 ASN HB2 H 1 2.73 0.02 . 1 . . . . . . . . 5731 1 35 . 1 1 6 6 ASN HB3 H 1 2.65 0.02 . 1 . . . . . . . . 5731 1 36 . 1 1 6 6 ASN HD21 H 1 7.52 0.02 . 1 . . . . . . . . 5731 1 37 . 1 1 6 6 ASN HD22 H 1 6.87 0.02 . 1 . . . . . . . . 5731 1 38 . 1 1 7 7 PHE H H 1 8.05 0.02 . 1 . . . . . . . . 5731 1 39 . 1 1 7 7 PHE HA H 1 4.46 0.02 . 1 . . . . . . . . 5731 1 40 . 1 1 7 7 PHE HB2 H 1 2.91 0.02 . 1 . . . . . . . . 5731 1 41 . 1 1 7 7 PHE HB3 H 1 2.91 0.02 . 1 . . . . . . . . 5731 1 42 . 1 1 7 7 PHE HD1 H 1 7.09 0.02 . 1 . . . . . . . . 5731 1 43 . 1 1 7 7 PHE HD2 H 1 7.09 0.02 . 1 . . . . . . . . 5731 1 44 . 1 1 7 7 PHE HE1 H 1 7.26 0.02 . 1 . . . . . . . . 5731 1 45 . 1 1 7 7 PHE HE2 H 1 7.26 0.02 . 1 . . . . . . . . 5731 1 46 . 1 1 8 8 HIS H H 1 8.23 0.02 . 1 . . . . . . . . 5731 1 47 . 1 1 8 8 HIS HA H 1 4.56 0.02 . 1 . . . . . . . . 5731 1 48 . 1 1 8 8 HIS HB2 H 1 2.97 0.02 . 1 . . . . . . . . 5731 1 49 . 1 1 8 8 HIS HB3 H 1 2.97 0.02 . 1 . . . . . . . . 5731 1 50 . 1 1 8 8 HIS HE1 H 1 8.45 0.02 . 1 . . . . . . . . 5731 1 51 . 1 1 8 8 HIS HE2 H 1 7.11 0.02 . 1 . . . . . . . . 5731 1 52 . 1 1 9 9 TYR H H 1 8.19 0.02 . 1 . . . . . . . . 5731 1 53 . 1 1 9 9 TYR HA H 1 4.46 0.02 . 1 . . . . . . . . 5731 1 54 . 1 1 9 9 TYR HB2 H 1 2.91 0.02 . 1 . . . . . . . . 5731 1 55 . 1 1 9 9 TYR HB3 H 1 2.91 0.02 . 1 . . . . . . . . 5731 1 56 . 1 1 9 9 TYR HD1 H 1 7.14 0.02 . 1 . . . . . . . . 5731 1 57 . 1 1 9 9 TYR HD2 H 1 7.14 0.02 . 1 . . . . . . . . 5731 1 58 . 1 1 9 9 TYR HE1 H 1 6.83 0.02 . 1 . . . . . . . . 5731 1 59 . 1 1 9 9 TYR HE2 H 1 6.83 0.02 . 1 . . . . . . . . 5731 1 60 . 1 1 10 10 GLY H H 1 8.36 0.02 . 1 . . . . . . . . 5731 1 61 . 1 1 10 10 GLY HA2 H 1 3.95 0.02 . 1 . . . . . . . . 5731 1 62 . 1 1 10 10 GLY HA3 H 1 3.88 0.02 . 1 . . . . . . . . 5731 1 63 . 1 1 11 11 SER H H 1 8.15 0.02 . 1 . . . . . . . . 5731 1 64 . 1 1 11 11 SER HA H 1 4.48 0.02 . 1 . . . . . . . . 5731 1 65 . 1 1 11 11 SER HB2 H 1 3.83 0.02 . 1 . . . . . . . . 5731 1 66 . 1 1 11 11 SER HB3 H 1 3.83 0.02 . 1 . . . . . . . . 5731 1 67 . 1 1 12 12 VAL H H 1 8.20 0.02 . 1 . . . . . . . . 5731 1 68 . 1 1 12 12 VAL HA H 1 4.14 0.02 . 1 . . . . . . . . 5731 1 69 . 1 1 12 12 VAL HB H 1 2.06 0.02 . 1 . . . . . . . . 5731 1 70 . 1 1 12 12 VAL HG11 H 1 0.91 0.02 . 1 . . . . . . . . 5731 1 71 . 1 1 12 12 VAL HG12 H 1 0.91 0.02 . 1 . . . . . . . . 5731 1 72 . 1 1 12 12 VAL HG13 H 1 0.91 0.02 . 1 . . . . . . . . 5731 1 73 . 1 1 12 12 VAL HG21 H 1 0.91 0.02 . 1 . . . . . . . . 5731 1 74 . 1 1 12 12 VAL HG22 H 1 0.91 0.02 . 1 . . . . . . . . 5731 1 75 . 1 1 12 12 VAL HG23 H 1 0.91 0.02 . 1 . . . . . . . . 5731 1 76 . 1 1 13 13 VAL H H 1 8.25 0.02 . 1 . . . . . . . . 5731 1 77 . 1 1 13 13 VAL HA H 1 4.10 0.02 . 1 . . . . . . . . 5731 1 78 . 1 1 13 13 VAL HB H 1 1.97 0.02 . 1 . . . . . . . . 5731 1 79 . 1 1 13 13 VAL HG11 H 1 0.88 0.02 . 1 . . . . . . . . 5731 1 80 . 1 1 13 13 VAL HG12 H 1 0.88 0.02 . 1 . . . . . . . . 5731 1 81 . 1 1 13 13 VAL HG13 H 1 0.88 0.02 . 1 . . . . . . . . 5731 1 82 . 1 1 13 13 VAL HG21 H 1 0.79 0.02 . 1 . . . . . . . . 5731 1 83 . 1 1 13 13 VAL HG22 H 1 0.79 0.02 . 1 . . . . . . . . 5731 1 84 . 1 1 13 13 VAL HG23 H 1 0.79 0.02 . 1 . . . . . . . . 5731 1 85 . 1 1 14 14 THR H H 1 8.14 0.02 . 1 . . . . . . . . 5731 1 86 . 1 1 14 14 THR HA H 1 4.29 0.02 . 1 . . . . . . . . 5731 1 87 . 1 1 14 14 THR HB H 1 4.10 0.02 . 1 . . . . . . . . 5731 1 88 . 1 1 14 14 THR HG21 H 1 1.13 0.02 . 1 . . . . . . . . 5731 1 89 . 1 1 14 14 THR HG22 H 1 1.13 0.02 . 1 . . . . . . . . 5731 1 90 . 1 1 14 14 THR HG23 H 1 1.13 0.02 . 1 . . . . . . . . 5731 1 91 . 1 1 15 15 TYR H H 1 8.20 0.02 . 1 . . . . . . . . 5731 1 92 . 1 1 15 15 TYR HA H 1 4.59 0.02 . 1 . . . . . . . . 5731 1 93 . 1 1 15 15 TYR HB2 H 1 3.07 0.02 . 1 . . . . . . . . 5731 1 94 . 1 1 15 15 TYR HB3 H 1 3.07 0.02 . 1 . . . . . . . . 5731 1 95 . 1 1 15 15 TYR HD1 H 1 7.09 0.02 . 1 . . . . . . . . 5731 1 96 . 1 1 15 15 TYR HD2 H 1 7.09 0.02 . 1 . . . . . . . . 5731 1 97 . 1 1 15 15 TYR HE1 H 1 6.78 0.02 . 1 . . . . . . . . 5731 1 98 . 1 1 15 15 TYR HE2 H 1 6.78 0.02 . 1 . . . . . . . . 5731 1 99 . 1 1 16 16 ARG H H 1 8.21 0.02 . 1 . . . . . . . . 5731 1 100 . 1 1 16 16 ARG HA H 1 4.31 0.02 . 1 . . . . . . . . 5731 1 101 . 1 1 16 16 ARG HB2 H 1 1.80 0.02 . 1 . . . . . . . . 5731 1 102 . 1 1 16 16 ARG HB3 H 1 1.68 0.02 . 1 . . . . . . . . 5731 1 103 . 1 1 16 16 ARG HG2 H 1 1.54 0.02 . 1 . . . . . . . . 5731 1 104 . 1 1 16 16 ARG HG3 H 1 1.54 0.02 . 1 . . . . . . . . 5731 1 105 . 1 1 16 16 ARG HD2 H 1 3.15 0.02 . 1 . . . . . . . . 5731 1 106 . 1 1 16 16 ARG HD3 H 1 3.15 0.02 . 1 . . . . . . . . 5731 1 107 . 1 1 16 16 ARG HH11 H 1 7.16 0.02 . 2 . . . . . . . . 5731 1 108 . 1 1 16 16 ARG HH21 H 1 7.16 0.02 . 2 . . . . . . . . 5731 1 109 . 1 1 17 17 SER H H 1 8.22 0.02 . 1 . . . . . . . . 5731 1 110 . 1 1 17 17 SER HA H 1 4.34 0.02 . 1 . . . . . . . . 5731 1 111 . 1 1 17 17 SER HB2 H 1 3.86 0.02 . 1 . . . . . . . . 5731 1 112 . 1 1 17 17 SER HB3 H 1 3.86 0.02 . 1 . . . . . . . . 5731 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_chemical_shift_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_2 _Assigned_chem_shift_list.Entry_ID 5731 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_2 . 5731 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 SER HA H 1 4.29 0.02 . 1 . . . . . . . . 5731 2 2 . 1 1 1 1 SER HB2 H 1 4.09 0.02 . 1 . . . . . . . . 5731 2 3 . 1 1 1 1 SER HB3 H 1 4.09 0.02 . 1 . . . . . . . . 5731 2 4 . 1 1 2 2 THR H H 1 8.65 0.02 . 1 . . . . . . . . 5731 2 5 . 1 1 2 2 THR HA H 1 4.49 0.02 . 1 . . . . . . . . 5731 2 6 . 1 1 2 2 THR HB H 1 4.30 0.02 . 1 . . . . . . . . 5731 2 7 . 1 1 2 2 THR HG21 H 1 1.27 0.02 . 1 . . . . . . . . 5731 2 8 . 1 1 2 2 THR HG22 H 1 1.27 0.02 . 1 . . . . . . . . 5731 2 9 . 1 1 2 2 THR HG23 H 1 1.27 0.02 . 1 . . . . . . . . 5731 2 10 . 1 1 3 3 ASN H H 1 8.56 0.02 . 1 . . . . . . . . 5731 2 11 . 1 1 3 3 ASN HA H 1 4.75 0.02 . 1 . . . . . . . . 5731 2 12 . 1 1 3 3 ASN HB2 H 1 2.88 0.02 . 1 . . . . . . . . 5731 2 13 . 1 1 3 3 ASN HB3 H 1 2.88 0.02 . 1 . . . . . . . . 5731 2 14 . 1 1 3 3 ASN HD21 H 1 7.57 0.02 . 1 . . . . . . . . 5731 2 15 . 1 1 3 3 ASN HD22 H 1 6.87 0.02 . 1 . . . . . . . . 5731 2 16 . 1 1 4 4 ARG H H 1 8.38 0.02 . 1 . . . . . . . . 5731 2 17 . 1 1 4 4 ARG HA H 1 4.30 0.02 . 1 . . . . . . . . 5731 2 18 . 1 1 4 4 ARG HB2 H 1 1.92 0.02 . 1 . . . . . . . . 5731 2 19 . 1 1 4 4 ARG HB3 H 1 1.81 0.02 . 1 . . . . . . . . 5731 2 20 . 1 1 4 4 ARG HG2 H 1 1.68 0.02 . 1 . . . . . . . . 5731 2 21 . 1 1 4 4 ARG HG3 H 1 1.68 0.02 . 1 . . . . . . . . 5731 2 22 . 1 1 4 4 ARG HD2 H 1 3.21 0.02 . 1 . . . . . . . . 5731 2 23 . 1 1 4 4 ARG HD3 H 1 3.21 0.02 . 1 . . . . . . . . 5731 2 24 . 1 1 4 4 ARG HH11 H 1 7.22 0.02 . 2 . . . . . . . . 5731 2 25 . 1 1 4 4 ARG HH21 H 1 7.22 0.02 . 2 . . . . . . . . 5731 2 26 . 1 1 5 5 GLU H H 1 8.37 0.02 . 1 . . . . . . . . 5731 2 27 . 1 1 5 5 GLU HA H 1 4.28 0.02 . 1 . . . . . . . . 5731 2 28 . 1 1 5 5 GLU HB2 H 1 2.04 0.02 . 1 . . . . . . . . 5731 2 29 . 1 1 5 5 GLU HB3 H 1 2.04 0.02 . 1 . . . . . . . . 5731 2 30 . 1 1 5 5 GLU HG2 H 1 2.37 0.02 . 1 . . . . . . . . 5731 2 31 . 1 1 5 5 GLU HG3 H 1 2.37 0.02 . 1 . . . . . . . . 5731 2 32 . 1 1 6 6 ASN H H 1 8.24 0.02 . 1 . . . . . . . . 5731 2 33 . 1 1 6 6 ASN HA H 1 4.68 0.02 . 1 . . . . . . . . 5731 2 34 . 1 1 6 6 ASN HB2 H 1 2.80 0.02 . 1 . . . . . . . . 5731 2 35 . 1 1 6 6 ASN HB3 H 1 2.72 0.02 . 1 . . . . . . . . 5731 2 36 . 1 1 6 6 ASN HD21 H 1 7.49 0.02 . 1 . . . . . . . . 5731 2 37 . 1 1 6 6 ASN HD22 H 1 6.80 0.02 . 1 . . . . . . . . 5731 2 38 . 1 1 7 7 PHE H H 1 8.00 0.02 . 1 . . . . . . . . 5731 2 39 . 1 1 7 7 PHE HA H 1 4.52 0.02 . 1 . . . . . . . . 5731 2 40 . 1 1 7 7 PHE HB2 H 1 3.03 0.02 . 1 . . . . . . . . 5731 2 41 . 1 1 7 7 PHE HB3 H 1 3.03 0.02 . 1 . . . . . . . . 5731 2 42 . 1 1 7 7 PHE HD1 H 1 7.19 0.02 . 1 . . . . . . . . 5731 2 43 . 1 1 7 7 PHE HD2 H 1 7.19 0.02 . 1 . . . . . . . . 5731 2 44 . 1 1 7 7 PHE HE1 H 1 7.30 0.02 . 1 . . . . . . . . 5731 2 45 . 1 1 7 7 PHE HE2 H 1 7.30 0.02 . 1 . . . . . . . . 5731 2 46 . 1 1 8 8 HIS H H 1 8.12 0.02 . 1 . . . . . . . . 5731 2 47 . 1 1 8 8 HIS HA H 1 4.61 0.02 . 1 . . . . . . . . 5731 2 48 . 1 1 8 8 HIS HB2 H 1 3.19 0.02 . 1 . . . . . . . . 5731 2 49 . 1 1 8 8 HIS HB3 H 1 3.09 0.02 . 1 . . . . . . . . 5731 2 50 . 1 1 8 8 HIS HE1 H 1 8.55 0.02 . 1 . . . . . . . . 5731 2 51 . 1 1 8 8 HIS HE2 H 1 7.16 0.02 . 1 . . . . . . . . 5731 2 52 . 1 1 9 9 TYR H H 1 8.04 0.02 . 1 . . . . . . . . 5731 2 53 . 1 1 9 9 TYR HA H 1 4.44 0.02 . 1 . . . . . . . . 5731 2 54 . 1 1 9 9 TYR HB2 H 1 3.09 0.02 . 1 . . . . . . . . 5731 2 55 . 1 1 9 9 TYR HB3 H 1 2.97 0.02 . 1 . . . . . . . . 5731 2 56 . 1 1 9 9 TYR HD1 H 1 7.14 0.02 . 1 . . . . . . . . 5731 2 57 . 1 1 9 9 TYR HD2 H 1 7.14 0.02 . 1 . . . . . . . . 5731 2 58 . 1 1 9 9 TYR HE1 H 1 6.87 0.02 . 1 . . . . . . . . 5731 2 59 . 1 1 9 9 TYR HE2 H 1 6.87 0.02 . 1 . . . . . . . . 5731 2 60 . 1 1 10 10 GLY H H 1 8.23 0.02 . 1 . . . . . . . . 5731 2 61 . 1 1 10 10 GLY HA2 H 1 4.00 0.02 . 1 . . . . . . . . 5731 2 62 . 1 1 10 10 GLY HA3 H 1 3.87 0.02 . 1 . . . . . . . . 5731 2 63 . 1 1 11 11 SER H H 1 8.03 0.02 . 1 . . . . . . . . 5731 2 64 . 1 1 11 11 SER HA H 1 4.51 0.02 . 1 . . . . . . . . 5731 2 65 . 1 1 11 11 SER HB2 H 1 3.95 0.02 . 1 . . . . . . . . 5731 2 66 . 1 1 11 11 SER HB3 H 1 3.88 0.02 . 1 . . . . . . . . 5731 2 67 . 1 1 12 12 VAL H H 1 8.01 0.02 . 1 . . . . . . . . 5731 2 68 . 1 1 12 12 VAL HA H 1 4.09 0.02 . 1 . . . . . . . . 5731 2 69 . 1 1 12 12 VAL HB H 1 2.16 0.02 . 1 . . . . . . . . 5731 2 70 . 1 1 12 12 VAL HG11 H 1 0.98 0.02 . 1 . . . . . . . . 5731 2 71 . 1 1 12 12 VAL HG12 H 1 0.98 0.02 . 1 . . . . . . . . 5731 2 72 . 1 1 12 12 VAL HG13 H 1 0.98 0.02 . 1 . . . . . . . . 5731 2 73 . 1 1 12 12 VAL HG21 H 1 0.98 0.02 . 1 . . . . . . . . 5731 2 74 . 1 1 12 12 VAL HG22 H 1 0.98 0.02 . 1 . . . . . . . . 5731 2 75 . 1 1 12 12 VAL HG23 H 1 0.98 0.02 . 1 . . . . . . . . 5731 2 76 . 1 1 13 13 VAL H H 1 7.93 0.02 . 1 . . . . . . . . 5731 2 77 . 1 1 13 13 VAL HA H 1 4.06 0.02 . 1 . . . . . . . . 5731 2 78 . 1 1 13 13 VAL HB H 1 2.07 0.02 . 1 . . . . . . . . 5731 2 79 . 1 1 13 13 VAL HG11 H 1 0.95 0.02 . 1 . . . . . . . . 5731 2 80 . 1 1 13 13 VAL HG12 H 1 0.95 0.02 . 1 . . . . . . . . 5731 2 81 . 1 1 13 13 VAL HG13 H 1 0.95 0.02 . 1 . . . . . . . . 5731 2 82 . 1 1 13 13 VAL HG21 H 1 0.89 0.02 . 1 . . . . . . . . 5731 2 83 . 1 1 13 13 VAL HG22 H 1 0.89 0.02 . 1 . . . . . . . . 5731 2 84 . 1 1 13 13 VAL HG23 H 1 0.89 0.02 . 1 . . . . . . . . 5731 2 85 . 1 1 14 14 THR H H 1 7.89 0.02 . 1 . . . . . . . . 5731 2 86 . 1 1 14 14 THR HA H 1 4.29 0.02 . 1 . . . . . . . . 5731 2 87 . 1 1 14 14 THR HB H 1 4.21 0.02 . 1 . . . . . . . . 5731 2 88 . 1 1 14 14 THR HG21 H 1 1.18 0.02 . 1 . . . . . . . . 5731 2 89 . 1 1 14 14 THR HG22 H 1 1.18 0.02 . 1 . . . . . . . . 5731 2 90 . 1 1 14 14 THR HG23 H 1 1.18 0.02 . 1 . . . . . . . . 5731 2 91 . 1 1 15 15 TYR H H 1 7.94 0.02 . 1 . . . . . . . . 5731 2 92 . 1 1 15 15 TYR HA H 1 4.55 0.02 . 1 . . . . . . . . 5731 2 93 . 1 1 15 15 TYR HB2 H 1 3.07 0.02 . 1 . . . . . . . . 5731 2 94 . 1 1 15 15 TYR HB3 H 1 3.07 0.02 . 1 . . . . . . . . 5731 2 95 . 1 1 15 15 TYR HD1 H 1 7.13 0.02 . 1 . . . . . . . . 5731 2 96 . 1 1 15 15 TYR HD2 H 1 7.13 0.02 . 1 . . . . . . . . 5731 2 97 . 1 1 15 15 TYR HE1 H 1 6.82 0.02 . 1 . . . . . . . . 5731 2 98 . 1 1 15 15 TYR HE2 H 1 6.82 0.02 . 1 . . . . . . . . 5731 2 99 . 1 1 16 16 ARG H H 1 8.05 0.02 . 1 . . . . . . . . 5731 2 100 . 1 1 16 16 ARG HA H 1 4.33 0.02 . 1 . . . . . . . . 5731 2 101 . 1 1 16 16 ARG HB2 H 1 1.89 0.02 . 1 . . . . . . . . 5731 2 102 . 1 1 16 16 ARG HB3 H 1 1.77 0.02 . 1 . . . . . . . . 5731 2 103 . 1 1 16 16 ARG HG2 H 1 1.64 0.02 . 1 . . . . . . . . 5731 2 104 . 1 1 16 16 ARG HG3 H 1 1.64 0.02 . 1 . . . . . . . . 5731 2 105 . 1 1 16 16 ARG HD2 H 1 3.19 0.02 . 1 . . . . . . . . 5731 2 106 . 1 1 16 16 ARG HD3 H 1 3.19 0.02 . 1 . . . . . . . . 5731 2 107 . 1 1 16 16 ARG HH11 H 1 7.18 0.02 . 2 . . . . . . . . 5731 2 108 . 1 1 16 16 ARG HH21 H 1 7.18 0.02 . 2 . . . . . . . . 5731 2 109 . 1 1 17 17 SER H H 1 8.01 0.02 . 1 . . . . . . . . 5731 2 110 . 1 1 17 17 SER HA H 1 4.40 0.02 . 1 . . . . . . . . 5731 2 111 . 1 1 17 17 SER HB2 H 1 3.92 0.02 . 1 . . . . . . . . 5731 2 112 . 1 1 17 17 SER HB3 H 1 3.92 0.02 . 1 . . . . . . . . 5731 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_chemical_shift_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_3 _Assigned_chem_shift_list.Entry_ID 5731 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 3 $sample_3 . 5731 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 THR H H 1 8.41 0.02 . 1 . . . . . . . . 5731 3 2 . 1 1 2 2 THR HA H 1 4.53 0.02 . 1 . . . . . . . . 5731 3 3 . 1 1 2 2 THR HB H 1 4.40 0.02 . 1 . . . . . . . . 5731 3 4 . 1 1 2 2 THR HG21 H 1 1.30 0.02 . 1 . . . . . . . . 5731 3 5 . 1 1 2 2 THR HG22 H 1 1.30 0.02 . 1 . . . . . . . . 5731 3 6 . 1 1 2 2 THR HG23 H 1 1.30 0.02 . 1 . . . . . . . . 5731 3 7 . 1 1 3 3 ASN H H 1 8.43 0.02 . 1 . . . . . . . . 5731 3 8 . 1 1 3 3 ASN HA H 1 4.74 0.02 . 1 . . . . . . . . 5731 3 9 . 1 1 3 3 ASN HB2 H 1 2.91 0.02 . 1 . . . . . . . . 5731 3 10 . 1 1 3 3 ASN HB3 H 1 2.91 0.02 . 1 . . . . . . . . 5731 3 11 . 1 1 3 3 ASN HD21 H 1 7.29 0.02 . 1 . . . . . . . . 5731 3 12 . 1 1 3 3 ASN HD22 H 1 6.57 0.02 . 1 . . . . . . . . 5731 3 13 . 1 1 4 4 ARG H H 1 8.18 0.02 . 1 . . . . . . . . 5731 3 14 . 1 1 4 4 ARG HA H 1 4.27 0.02 . 1 . . . . . . . . 5731 3 15 . 1 1 4 4 ARG HB2 H 1 1.95 0.02 . 1 . . . . . . . . 5731 3 16 . 1 1 4 4 ARG HB3 H 1 1.85 0.02 . 1 . . . . . . . . 5731 3 17 . 1 1 4 4 ARG HG2 H 1 1.75 0.02 . 1 . . . . . . . . 5731 3 18 . 1 1 4 4 ARG HG3 H 1 1.71 0.02 . 1 . . . . . . . . 5731 3 19 . 1 1 4 4 ARG HD2 H 1 3.22 0.02 . 1 . . . . . . . . 5731 3 20 . 1 1 4 4 ARG HD3 H 1 3.22 0.02 . 1 . . . . . . . . 5731 3 21 . 1 1 4 4 ARG HH11 H 1 7.10 0.02 . 2 . . . . . . . . 5731 3 22 . 1 1 4 4 ARG HH21 H 1 7.10 0.02 . 2 . . . . . . . . 5731 3 23 . 1 1 5 5 GLU H H 1 8.14 0.02 . 1 . . . . . . . . 5731 3 24 . 1 1 5 5 GLU HA H 1 4.30 0.02 . 1 . . . . . . . . 5731 3 25 . 1 1 5 5 GLU HB2 H 1 2.14 0.02 . 1 . . . . . . . . 5731 3 26 . 1 1 5 5 GLU HB3 H 1 2.14 0.02 . 1 . . . . . . . . 5731 3 27 . 1 1 5 5 GLU HG2 H 1 2.49 0.02 . 1 . . . . . . . . 5731 3 28 . 1 1 5 5 GLU HG3 H 1 2.49 0.02 . 1 . . . . . . . . 5731 3 29 . 1 1 6 6 ASN H H 1 8.12 0.02 . 1 . . . . . . . . 5731 3 30 . 1 1 6 6 ASN HA H 1 4.67 0.02 . 1 . . . . . . . . 5731 3 31 . 1 1 6 6 ASN HB2 H 1 2.84 0.02 . 1 . . . . . . . . 5731 3 32 . 1 1 6 6 ASN HB3 H 1 2.84 0.02 . 1 . . . . . . . . 5731 3 33 . 1 1 6 6 ASN HD21 H 1 7.27 0.02 . 1 . . . . . . . . 5731 3 34 . 1 1 6 6 ASN HD22 H 1 6.54 0.02 . 1 . . . . . . . . 5731 3 35 . 1 1 7 7 PHE H H 1 7.98 0.02 . 1 . . . . . . . . 5731 3 36 . 1 1 7 7 PHE HA H 1 4.50 0.02 . 1 . . . . . . . . 5731 3 37 . 1 1 7 7 PHE HB2 H 1 3.13 0.02 . 1 . . . . . . . . 5731 3 38 . 1 1 7 7 PHE HB3 H 1 3.13 0.02 . 1 . . . . . . . . 5731 3 39 . 1 1 7 7 PHE HD1 H 1 7.20 0.02 . 1 . . . . . . . . 5731 3 40 . 1 1 7 7 PHE HD2 H 1 7.20 0.02 . 1 . . . . . . . . 5731 3 41 . 1 1 7 7 PHE HE1 H 1 7.31 0.02 . 1 . . . . . . . . 5731 3 42 . 1 1 7 7 PHE HE2 H 1 7.31 0.02 . 1 . . . . . . . . 5731 3 43 . 1 1 7 7 PHE HZ H 1 7.27 0.02 . 1 . . . . . . . . 5731 3 44 . 1 1 8 8 HIS H H 1 8.11 0.02 . 1 . . . . . . . . 5731 3 45 . 1 1 8 8 HIS HA H 1 4.54 0.02 . 1 . . . . . . . . 5731 3 46 . 1 1 8 8 HIS HB2 H 1 3.29 0.02 . 1 . . . . . . . . 5731 3 47 . 1 1 8 8 HIS HB3 H 1 3.21 0.02 . 1 . . . . . . . . 5731 3 48 . 1 1 8 8 HIS HE1 H 1 8.44 0.02 . 1 . . . . . . . . 5731 3 49 . 1 1 8 8 HIS HE2 H 1 7.12 0.02 . 1 . . . . . . . . 5731 3 50 . 1 1 9 9 TYR H H 1 7.99 0.02 . 1 . . . . . . . . 5731 3 51 . 1 1 9 9 TYR HA H 1 4.38 0.02 . 1 . . . . . . . . 5731 3 52 . 1 1 9 9 TYR HB2 H 1 3.12 0.02 . 1 . . . . . . . . 5731 3 53 . 1 1 9 9 TYR HB3 H 1 3.05 0.02 . 1 . . . . . . . . 5731 3 54 . 1 1 9 9 TYR HD1 H 1 7.12 0.02 . 1 . . . . . . . . 5731 3 55 . 1 1 9 9 TYR HD2 H 1 7.12 0.02 . 1 . . . . . . . . 5731 3 56 . 1 1 9 9 TYR HE1 H 1 6.83 0.02 . 1 . . . . . . . . 5731 3 57 . 1 1 9 9 TYR HE2 H 1 6.83 0.02 . 1 . . . . . . . . 5731 3 58 . 1 1 10 10 GLY H H 1 8.16 0.02 . 1 . . . . . . . . 5731 3 59 . 1 1 10 10 GLY HA2 H 1 3.96 0.02 . 1 . . . . . . . . 5731 3 60 . 1 1 10 10 GLY HA3 H 1 3.84 0.02 . 1 . . . . . . . . 5731 3 61 . 1 1 11 11 SER H H 1 7.94 0.02 . 1 . . . . . . . . 5731 3 62 . 1 1 11 11 SER HA H 1 4.40 0.02 . 1 . . . . . . . . 5731 3 63 . 1 1 11 11 SER HB2 H 1 4.01 0.02 . 1 . . . . . . . . 5731 3 64 . 1 1 11 11 SER HB3 H 1 3.88 0.02 . 1 . . . . . . . . 5731 3 65 . 1 1 12 12 VAL H H 1 7.74 0.02 . 1 . . . . . . . . 5731 3 66 . 1 1 12 12 VAL HA H 1 3.92 0.02 . 1 . . . . . . . . 5731 3 67 . 1 1 12 12 VAL HB H 1 2.20 0.02 . 1 . . . . . . . . 5731 3 68 . 1 1 12 12 VAL HG11 H 1 1.01 0.02 . 1 . . . . . . . . 5731 3 69 . 1 1 12 12 VAL HG12 H 1 1.01 0.02 . 1 . . . . . . . . 5731 3 70 . 1 1 12 12 VAL HG13 H 1 1.01 0.02 . 1 . . . . . . . . 5731 3 71 . 1 1 12 12 VAL HG21 H 1 1.01 0.02 . 1 . . . . . . . . 5731 3 72 . 1 1 12 12 VAL HG22 H 1 1.01 0.02 . 1 . . . . . . . . 5731 3 73 . 1 1 12 12 VAL HG23 H 1 1.01 0.02 . 1 . . . . . . . . 5731 3 74 . 1 1 13 13 VAL H H 1 7.75 0.02 . 1 . . . . . . . . 5731 3 75 . 1 1 13 13 VAL HA H 1 3.86 0.02 . 1 . . . . . . . . 5731 3 76 . 1 1 13 13 VAL HB H 1 2.10 0.02 . 1 . . . . . . . . 5731 3 77 . 1 1 13 13 VAL HG11 H 1 0.95 0.02 . 1 . . . . . . . . 5731 3 78 . 1 1 13 13 VAL HG12 H 1 0.95 0.02 . 1 . . . . . . . . 5731 3 79 . 1 1 13 13 VAL HG13 H 1 0.95 0.02 . 1 . . . . . . . . 5731 3 80 . 1 1 13 13 VAL HG21 H 1 0.95 0.02 . 1 . . . . . . . . 5731 3 81 . 1 1 13 13 VAL HG22 H 1 0.95 0.02 . 1 . . . . . . . . 5731 3 82 . 1 1 13 13 VAL HG23 H 1 0.95 0.02 . 1 . . . . . . . . 5731 3 83 . 1 1 14 14 THR H H 1 7.79 0.02 . 1 . . . . . . . . 5731 3 84 . 1 1 14 14 THR HA H 1 4.13 0.02 . 1 . . . . . . . . 5731 3 85 . 1 1 14 14 THR HB H 1 4.27 0.02 . 1 . . . . . . . . 5731 3 86 . 1 1 14 14 THR HG21 H 1 1.21 0.02 . 1 . . . . . . . . 5731 3 87 . 1 1 14 14 THR HG22 H 1 1.21 0.02 . 1 . . . . . . . . 5731 3 88 . 1 1 14 14 THR HG23 H 1 1.21 0.02 . 1 . . . . . . . . 5731 3 89 . 1 1 15 15 TYR H H 1 7.90 0.02 . 1 . . . . . . . . 5731 3 90 . 1 1 15 15 TYR HA H 1 4.45 0.02 . 1 . . . . . . . . 5731 3 91 . 1 1 15 15 TYR HB2 H 1 3.16 0.02 . 1 . . . . . . . . 5731 3 92 . 1 1 15 15 TYR HB3 H 1 3.16 0.02 . 1 . . . . . . . . 5731 3 93 . 1 1 15 15 TYR HD1 H 1 7.13 0.02 . 1 . . . . . . . . 5731 3 94 . 1 1 15 15 TYR HD2 H 1 7.13 0.02 . 1 . . . . . . . . 5731 3 95 . 1 1 15 15 TYR HE1 H 1 6.86 0.02 . 1 . . . . . . . . 5731 3 96 . 1 1 15 15 TYR HE2 H 1 6.86 0.02 . 1 . . . . . . . . 5731 3 97 . 1 1 16 16 ARG H H 1 8.04 0.02 . 1 . . . . . . . . 5731 3 98 . 1 1 16 16 ARG HA H 1 4.26 0.02 . 1 . . . . . . . . 5731 3 99 . 1 1 16 16 ARG HB2 H 1 1.98 0.02 . 1 . . . . . . . . 5731 3 100 . 1 1 16 16 ARG HB3 H 1 1.87 0.02 . 1 . . . . . . . . 5731 3 101 . 1 1 16 16 ARG HG2 H 1 1.77 0.02 . 1 . . . . . . . . 5731 3 102 . 1 1 16 16 ARG HG3 H 1 1.71 0.02 . 1 . . . . . . . . 5731 3 103 . 1 1 16 16 ARG HD2 H 1 3.21 0.02 . 1 . . . . . . . . 5731 3 104 . 1 1 16 16 ARG HD3 H 1 3.21 0.02 . 1 . . . . . . . . 5731 3 105 . 1 1 16 16 ARG HH11 H 1 7.04 0.02 . 2 . . . . . . . . 5731 3 106 . 1 1 16 16 ARG HH21 H 1 7.04 0.02 . 2 . . . . . . . . 5731 3 107 . 1 1 17 17 SER H H 1 7.82 0.02 . 1 . . . . . . . . 5731 3 108 . 1 1 17 17 SER HA H 1 4.42 0.02 . 1 . . . . . . . . 5731 3 109 . 1 1 17 17 SER HB2 H 1 4.00 0.02 . 1 . . . . . . . . 5731 3 110 . 1 1 17 17 SER HB3 H 1 3.95 0.02 . 1 . . . . . . . . 5731 3 stop_ save_