################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5025 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 '3D 15N-separated TOCSY' 1 $sample_1 . 5025 1 2 '3D HNHA' 1 $sample_1 . 5025 1 3 '3D 15N-separated NOESY' 1 $sample_1 . 5025 1 4 '2D TOCSY' 1 $sample_1 . 5025 1 5 '2D NOESY' 1 $sample_1 . 5025 1 6 '2D 1H-15N HSQC' 1 $sample_1 . 5025 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 ILE HA H 1 4.25 0.01 . 1 . . . . . . . . 5025 1 2 . 1 1 1 1 ILE HG21 H 1 1.24 0.01 . 1 . . . . . . . . 5025 1 3 . 1 1 1 1 ILE HG22 H 1 1.24 0.01 . 1 . . . . . . . . 5025 1 4 . 1 1 1 1 ILE HG23 H 1 1.24 0.01 . 1 . . . . . . . . 5025 1 5 . 1 1 2 2 VAL HA H 1 5.03 0.01 . 1 . . . . . . . . 5025 1 6 . 1 1 2 2 VAL HB H 1 1.64 0.01 . 1 . . . . . . . . 5025 1 7 . 1 1 2 2 VAL HG11 H 1 0.93 0.01 . 2 . . . . . . . . 5025 1 8 . 1 1 2 2 VAL HG12 H 1 0.93 0.01 . 2 . . . . . . . . 5025 1 9 . 1 1 2 2 VAL HG13 H 1 0.93 0.01 . 2 . . . . . . . . 5025 1 10 . 1 1 2 2 VAL HG21 H 1 0.65 0.01 . 2 . . . . . . . . 5025 1 11 . 1 1 2 2 VAL HG22 H 1 0.65 0.01 . 2 . . . . . . . . 5025 1 12 . 1 1 2 2 VAL HG23 H 1 0.65 0.01 . 2 . . . . . . . . 5025 1 13 . 1 1 2 2 VAL H H 1 8.19 0.01 . 1 . . . . . . . . 5025 1 14 . 1 1 3 3 CYS HA H 1 5.15 0.01 . 1 . . . . . . . . 5025 1 15 . 1 1 3 3 CYS HB2 H 1 3.08 0.01 . 2 . . . . . . . . 5025 1 16 . 1 1 3 3 CYS HB3 H 1 2.50 0.01 . 2 . . . . . . . . 5025 1 17 . 1 1 3 3 CYS H H 1 8.83 0.01 . 1 . . . . . . . . 5025 1 18 . 1 1 4 4 HIS HA H 1 5.24 0.01 . 1 . . . . . . . . 5025 1 19 . 1 1 4 4 HIS HB2 H 1 3.05 0.01 . 2 . . . . . . . . 5025 1 20 . 1 1 4 4 HIS HB3 H 1 2.61 0.01 . 2 . . . . . . . . 5025 1 21 . 1 1 4 4 HIS HD2 H 1 6.46 0.01 . 2 . . . . . . . . 5025 1 22 . 1 1 4 4 HIS H H 1 9.41 0.01 . 1 . . . . . . . . 5025 1 23 . 1 1 5 5 THR HA H 1 5.28 0.01 . 1 . . . . . . . . 5025 1 24 . 1 1 5 5 THR HB H 1 4.08 0.01 . 1 . . . . . . . . 5025 1 25 . 1 1 5 5 THR HG21 H 1 1.41 0.01 . 1 . . . . . . . . 5025 1 26 . 1 1 5 5 THR HG22 H 1 1.41 0.01 . 1 . . . . . . . . 5025 1 27 . 1 1 5 5 THR HG23 H 1 1.41 0.01 . 1 . . . . . . . . 5025 1 28 . 1 1 5 5 THR H H 1 8.99 0.01 . 1 . . . . . . . . 5025 1 29 . 1 1 6 6 THR HA H 1 4.61 0.01 . 1 . . . . . . . . 5025 1 30 . 1 1 6 6 THR HB H 1 5.28 0.01 . 1 . . . . . . . . 5025 1 31 . 1 1 6 6 THR H H 1 8.21 0.01 . 1 . . . . . . . . 5025 1 32 . 1 1 7 7 ALA HA H 1 4.75 0.01 . 1 . . . . . . . . 5025 1 33 . 1 1 7 7 ALA HB1 H 1 1.65 0.01 . 1 . . . . . . . . 5025 1 34 . 1 1 7 7 ALA HB2 H 1 1.65 0.01 . 1 . . . . . . . . 5025 1 35 . 1 1 7 7 ALA HB3 H 1 1.65 0.01 . 1 . . . . . . . . 5025 1 36 . 1 1 7 7 ALA H H 1 9.28 0.01 . 1 . . . . . . . . 5025 1 37 . 1 1 8 8 THR HA H 1 4.58 0.01 . 1 . . . . . . . . 5025 1 38 . 1 1 8 8 THR HB H 1 4.34 0.01 . 1 . . . . . . . . 5025 1 39 . 1 1 8 8 THR H H 1 7.15 0.01 . 1 . . . . . . . . 5025 1 40 . 1 1 9 9 SER HA H 1 4.43 0.01 . 1 . . . . . . . . 5025 1 41 . 1 1 9 9 SER HB2 H 1 2.89 0.01 . 2 . . . . . . . . 5025 1 42 . 1 1 9 9 SER H H 1 8.15 0.01 . 1 . . . . . . . . 5025 1 43 . 1 1 10 10 PRO HA H 1 4.95 0.01 . 1 . . . . . . . . 5025 1 44 . 1 1 10 10 PRO HB2 H 1 2.23 0.01 . 2 . . . . . . . . 5025 1 45 . 1 1 10 10 PRO HD2 H 1 3.40 0.01 . 2 . . . . . . . . 5025 1 46 . 1 1 10 10 PRO HG2 H 1 1.89 0.01 . 2 . . . . . . . . 5025 1 47 . 1 1 10 10 PRO HG3 H 1 1.64 0.01 . 2 . . . . . . . . 5025 1 48 . 1 1 11 11 ILE HA H 1 3.89 0.01 . 1 . . . . . . . . 5025 1 49 . 1 1 11 11 ILE HB H 1 0.93 0.01 . 1 . . . . . . . . 5025 1 50 . 1 1 11 11 ILE HG21 H 1 0.41 0.01 . 1 . . . . . . . . 5025 1 51 . 1 1 11 11 ILE HG22 H 1 0.41 0.01 . 1 . . . . . . . . 5025 1 52 . 1 1 11 11 ILE HG23 H 1 0.41 0.01 . 1 . . . . . . . . 5025 1 53 . 1 1 11 11 ILE H H 1 8.72 0.01 . 1 . . . . . . . . 5025 1 54 . 1 1 12 12 SER HA H 1 5.03 0.01 . 1 . . . . . . . . 5025 1 55 . 1 1 12 12 SER HB2 H 1 3.84 0.01 . 2 . . . . . . . . 5025 1 56 . 1 1 12 12 SER HB3 H 1 3.92 0.01 . 2 . . . . . . . . 5025 1 57 . 1 1 12 12 SER H H 1 7.66 0.01 . 1 . . . . . . . . 5025 1 58 . 1 1 13 13 ALA HA H 1 5.14 0.01 . 1 . . . . . . . . 5025 1 59 . 1 1 13 13 ALA HB1 H 1 0.95 0.01 . 1 . . . . . . . . 5025 1 60 . 1 1 13 13 ALA HB2 H 1 0.95 0.01 . 1 . . . . . . . . 5025 1 61 . 1 1 13 13 ALA HB3 H 1 0.95 0.01 . 1 . . . . . . . . 5025 1 62 . 1 1 13 13 ALA H H 1 8.31 0.01 . 1 . . . . . . . . 5025 1 63 . 1 1 14 14 VAL HA H 1 4.64 0.01 . 1 . . . . . . . . 5025 1 64 . 1 1 14 14 VAL HG11 H 1 0.94 0.01 . 2 . . . . . . . . 5025 1 65 . 1 1 14 14 VAL HG12 H 1 0.94 0.01 . 2 . . . . . . . . 5025 1 66 . 1 1 14 14 VAL HG13 H 1 0.94 0.01 . 2 . . . . . . . . 5025 1 67 . 1 1 14 14 VAL H H 1 8.93 0.01 . 1 . . . . . . . . 5025 1 68 . 1 1 15 15 THR HA H 1 4.51 0.01 . 1 . . . . . . . . 5025 1 69 . 1 1 15 15 THR HB H 1 4.09 0.01 . 1 . . . . . . . . 5025 1 70 . 1 1 15 15 THR HG21 H 1 1.32 0.01 . 1 . . . . . . . . 5025 1 71 . 1 1 15 15 THR HG22 H 1 1.32 0.01 . 1 . . . . . . . . 5025 1 72 . 1 1 15 15 THR HG23 H 1 1.32 0.01 . 1 . . . . . . . . 5025 1 73 . 1 1 15 15 THR H H 1 8.56 0.01 . 1 . . . . . . . . 5025 1 74 . 1 1 16 16 CYS HA H 1 4.95 0.01 . 1 . . . . . . . . 5025 1 75 . 1 1 16 16 CYS HB2 H 1 3.35 0.01 . 2 . . . . . . . . 5025 1 76 . 1 1 16 16 CYS HB3 H 1 3.11 0.01 . 2 . . . . . . . . 5025 1 77 . 1 1 16 16 CYS H H 1 8.93 0.01 . 1 . . . . . . . . 5025 1 78 . 1 1 19 19 GLY HA2 H 1 4.38 0.01 . 2 . . . . . . . . 5025 1 79 . 1 1 19 19 GLY HA3 H 1 3.75 0.01 . 2 . . . . . . . . 5025 1 80 . 1 1 19 19 GLY H H 1 8.85 0.01 . 1 . . . . . . . . 5025 1 81 . 1 1 20 20 GLU HA H 1 4.40 0.01 . 1 . . . . . . . . 5025 1 82 . 1 1 20 20 GLU HB2 H 1 2.34 0.01 . 2 . . . . . . . . 5025 1 83 . 1 1 20 20 GLU HB3 H 1 2.30 0.01 . 2 . . . . . . . . 5025 1 84 . 1 1 20 20 GLU H H 1 7.94 0.01 . 1 . . . . . . . . 5025 1 85 . 1 1 21 21 ASN HA H 1 5.05 0.01 . 1 . . . . . . . . 5025 1 86 . 1 1 21 21 ASN HB2 H 1 3.10 0.01 . 2 . . . . . . . . 5025 1 87 . 1 1 21 21 ASN HB3 H 1 2.74 0.01 . 2 . . . . . . . . 5025 1 88 . 1 1 21 21 ASN H H 1 8.07 0.01 . 1 . . . . . . . . 5025 1 89 . 1 1 22 22 LEU HA H 1 5.05 0.01 . 1 . . . . . . . . 5025 1 90 . 1 1 22 22 LEU HB2 H 1 1.78 0.01 . 2 . . . . . . . . 5025 1 91 . 1 1 22 22 LEU HB3 H 1 1.56 0.01 . 2 . . . . . . . . 5025 1 92 . 1 1 22 22 LEU HD11 H 1 0.82 0.01 . 2 . . . . . . . . 5025 1 93 . 1 1 22 22 LEU HD12 H 1 0.82 0.01 . 2 . . . . . . . . 5025 1 94 . 1 1 22 22 LEU HD13 H 1 0.82 0.01 . 2 . . . . . . . . 5025 1 95 . 1 1 22 22 LEU HG H 1 1.66 0.01 . 1 . . . . . . . . 5025 1 96 . 1 1 22 22 LEU H H 1 8.33 0.01 . 1 . . . . . . . . 5025 1 97 . 1 1 23 23 CYS HA H 1 6.01 0.01 . 1 . . . . . . . . 5025 1 98 . 1 1 23 23 CYS HB2 H 1 3.31 0.01 . 2 . . . . . . . . 5025 1 99 . 1 1 23 23 CYS HB3 H 1 2.95 0.01 . 2 . . . . . . . . 5025 1 100 . 1 1 23 23 CYS H H 1 8.83 0.01 . 1 . . . . . . . . 5025 1 101 . 1 1 24 24 TYR HA H 1 6.08 0.01 . 1 . . . . . . . . 5025 1 102 . 1 1 24 24 TYR HB2 H 1 3.10 0.01 . 2 . . . . . . . . 5025 1 103 . 1 1 24 24 TYR HB3 H 1 2.76 0.01 . 2 . . . . . . . . 5025 1 104 . 1 1 24 24 TYR HD1 H 1 6.75 0.01 . 2 . . . . . . . . 5025 1 105 . 1 1 24 24 TYR H H 1 9.06 0.01 . 1 . . . . . . . . 5025 1 106 . 1 1 25 25 ARG HA H 1 5.37 0.01 . 1 . . . . . . . . 5025 1 107 . 1 1 25 25 ARG HB2 H 1 2.01 0.01 . 2 . . . . . . . . 5025 1 108 . 1 1 25 25 ARG H H 1 9.11 0.01 . 1 . . . . . . . . 5025 1 109 . 1 1 26 26 LYS HA H 1 5.93 0.01 . 1 . . . . . . . . 5025 1 110 . 1 1 26 26 LYS HB2 H 1 2.24 0.01 . 2 . . . . . . . . 5025 1 111 . 1 1 26 26 LYS HB3 H 1 2.00 0.01 . 2 . . . . . . . . 5025 1 112 . 1 1 26 26 LYS HG2 H 1 1.72 0.01 . 2 . . . . . . . . 5025 1 113 . 1 1 26 26 LYS H H 1 9.94 0.01 . 1 . . . . . . . . 5025 1 114 . 1 1 27 27 MET HA H 1 6.28 0.01 . 1 . . . . . . . . 5025 1 115 . 1 1 27 27 MET HB2 H 1 2.08 0.01 . 2 . . . . . . . . 5025 1 116 . 1 1 27 27 MET H H 1 9.30 0.01 . 1 . . . . . . . . 5025 1 117 . 1 1 28 28 TRP HA H 1 5.26 0.01 . 1 . . . . . . . . 5025 1 118 . 1 1 28 28 TRP HB2 H 1 3.87 0.01 . 2 . . . . . . . . 5025 1 119 . 1 1 28 28 TRP H H 1 8.15 0.01 . 1 . . . . . . . . 5025 1 120 . 1 1 29 29 CYS HA H 1 5.48 0.01 . 1 . . . . . . . . 5025 1 121 . 1 1 29 29 CYS HB2 H 1 3.54 0.01 . 2 . . . . . . . . 5025 1 122 . 1 1 29 29 CYS HB3 H 1 3.15 0.01 . 2 . . . . . . . . 5025 1 123 . 1 1 29 29 CYS H H 1 9.64 0.01 . 1 . . . . . . . . 5025 1 124 . 1 1 30 30 ASP HA H 1 5.08 0.01 . 1 . . . . . . . . 5025 1 125 . 1 1 30 30 ASP H H 1 9.41 0.01 . 1 . . . . . . . . 5025 1 126 . 1 1 31 31 ALA HA H 1 4.15 0.01 . 1 . . . . . . . . 5025 1 127 . 1 1 31 31 ALA HB1 H 1 1.14 0.01 . 1 . . . . . . . . 5025 1 128 . 1 1 31 31 ALA HB2 H 1 1.14 0.01 . 1 . . . . . . . . 5025 1 129 . 1 1 31 31 ALA HB3 H 1 1.14 0.01 . 1 . . . . . . . . 5025 1 130 . 1 1 31 31 ALA H H 1 8.17 0.01 . 1 . . . . . . . . 5025 1 131 . 1 1 32 32 PHE HA H 1 4.80 0.01 . 1 . . . . . . . . 5025 1 132 . 1 1 32 32 PHE HB2 H 1 2.82 0.01 . 2 . . . . . . . . 5025 1 133 . 1 1 32 32 PHE H H 1 8.88 0.01 . 1 . . . . . . . . 5025 1 134 . 1 1 33 33 CYS HA H 1 4.79 0.01 . 1 . . . . . . . . 5025 1 135 . 1 1 33 33 CYS HB2 H 1 3.94 0.01 . 2 . . . . . . . . 5025 1 136 . 1 1 33 33 CYS H H 1 7.75 0.01 . 1 . . . . . . . . 5025 1 137 . 1 1 34 34 SER HA H 1 4.35 0.01 . 1 . . . . . . . . 5025 1 138 . 1 1 34 34 SER HB2 H 1 4.05 0.01 . 2 . . . . . . . . 5025 1 139 . 1 1 34 34 SER H H 1 9.05 0.01 . 1 . . . . . . . . 5025 1 140 . 1 1 35 35 SER HA H 1 4.78 0.01 . 1 . . . . . . . . 5025 1 141 . 1 1 35 35 SER HB2 H 1 3.94 0.01 . 2 . . . . . . . . 5025 1 142 . 1 1 35 35 SER H H 1 7.68 0.01 . 1 . . . . . . . . 5025 1 143 . 1 1 36 36 ARG HA H 1 4.55 0.01 . 1 . . . . . . . . 5025 1 144 . 1 1 36 36 ARG HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5025 1 145 . 1 1 36 36 ARG HG2 H 1 1.75 0.01 . 2 . . . . . . . . 5025 1 146 . 1 1 36 36 ARG H H 1 8.17 0.01 . 1 . . . . . . . . 5025 1 147 . 1 1 37 37 GLY HA2 H 1 4.90 0.01 . 2 . . . . . . . . 5025 1 148 . 1 1 37 37 GLY HA3 H 1 3.89 0.01 . 2 . . . . . . . . 5025 1 149 . 1 1 37 37 GLY H H 1 7.33 0.01 . 1 . . . . . . . . 5025 1 150 . 1 1 38 38 LYS HA H 1 4.38 0.01 . 1 . . . . . . . . 5025 1 151 . 1 1 38 38 LYS HB2 H 1 2.12 0.01 . 2 . . . . . . . . 5025 1 152 . 1 1 38 38 LYS HD2 H 1 1.73 0.01 . 2 . . . . . . . . 5025 1 153 . 1 1 38 38 LYS HG2 H 1 1.51 0.01 . 2 . . . . . . . . 5025 1 154 . 1 1 38 38 LYS H H 1 7.95 0.01 . 1 . . . . . . . . 5025 1 155 . 1 1 39 39 VAL HA H 1 3.66 0.01 . 1 . . . . . . . . 5025 1 156 . 1 1 39 39 VAL HB H 1 0.22 0.01 . 1 . . . . . . . . 5025 1 157 . 1 1 39 39 VAL HG11 H 1 0.48 0.01 . 2 . . . . . . . . 5025 1 158 . 1 1 39 39 VAL HG12 H 1 0.48 0.01 . 2 . . . . . . . . 5025 1 159 . 1 1 39 39 VAL HG13 H 1 0.48 0.01 . 2 . . . . . . . . 5025 1 160 . 1 1 39 39 VAL HG21 H 1 0.37 0.01 . 2 . . . . . . . . 5025 1 161 . 1 1 39 39 VAL HG22 H 1 0.37 0.01 . 2 . . . . . . . . 5025 1 162 . 1 1 39 39 VAL HG23 H 1 0.37 0.01 . 2 . . . . . . . . 5025 1 163 . 1 1 39 39 VAL H H 1 8.75 0.01 . 1 . . . . . . . . 5025 1 164 . 1 1 40 40 VAL HA H 1 4.62 0.01 . 1 . . . . . . . . 5025 1 165 . 1 1 40 40 VAL HB H 1 0.61 0.01 . 1 . . . . . . . . 5025 1 166 . 1 1 40 40 VAL HG11 H 1 0.54 0.01 . 2 . . . . . . . . 5025 1 167 . 1 1 40 40 VAL HG12 H 1 0.54 0.01 . 2 . . . . . . . . 5025 1 168 . 1 1 40 40 VAL HG13 H 1 0.54 0.01 . 2 . . . . . . . . 5025 1 169 . 1 1 40 40 VAL H H 1 8.36 0.01 . 1 . . . . . . . . 5025 1 170 . 1 1 41 41 GLU HA H 1 5.10 0.01 . 1 . . . . . . . . 5025 1 171 . 1 1 41 41 GLU HB2 H 1 2.42 0.01 . 2 . . . . . . . . 5025 1 172 . 1 1 41 41 GLU H H 1 9.32 0.01 . 1 . . . . . . . . 5025 1 173 . 1 1 42 42 LEU HA H 1 5.19 0.01 . 1 . . . . . . . . 5025 1 174 . 1 1 42 42 LEU HG H 1 1.60 0.01 . 1 . . . . . . . . 5025 1 175 . 1 1 42 42 LEU H H 1 8.79 0.01 . 1 . . . . . . . . 5025 1 176 . 1 1 43 43 GLY HA2 H 1 4.42 0.01 . 2 . . . . . . . . 5025 1 177 . 1 1 43 43 GLY HA3 H 1 4.10 0.01 . 2 . . . . . . . . 5025 1 178 . 1 1 43 43 GLY H H 1 6.80 0.01 . 1 . . . . . . . . 5025 1 179 . 1 1 44 44 CYS HA H 1 5.67 0.01 . 1 . . . . . . . . 5025 1 180 . 1 1 44 44 CYS HB2 H 1 3.36 0.01 . 2 . . . . . . . . 5025 1 181 . 1 1 44 44 CYS HB3 H 1 3.15 0.01 . 2 . . . . . . . . 5025 1 182 . 1 1 44 44 CYS H H 1 8.48 0.01 . 1 . . . . . . . . 5025 1 183 . 1 1 45 45 ALA HA H 1 4.67 0.01 . 1 . . . . . . . . 5025 1 184 . 1 1 45 45 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 5025 1 185 . 1 1 45 45 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 5025 1 186 . 1 1 45 45 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 5025 1 187 . 1 1 45 45 ALA H H 1 9.45 0.01 . 1 . . . . . . . . 5025 1 188 . 1 1 46 46 ALA HA H 1 4.93 0.01 . 1 . . . . . . . . 5025 1 189 . 1 1 46 46 ALA HB1 H 1 1.62 0.01 . 1 . . . . . . . . 5025 1 190 . 1 1 46 46 ALA HB2 H 1 1.62 0.01 . 1 . . . . . . . . 5025 1 191 . 1 1 46 46 ALA HB3 H 1 1.62 0.01 . 1 . . . . . . . . 5025 1 192 . 1 1 46 46 ALA H H 1 8.83 0.01 . 1 . . . . . . . . 5025 1 193 . 1 1 47 47 THR HA H 1 4.42 0.01 . 1 . . . . . . . . 5025 1 194 . 1 1 47 47 THR HB H 1 4.06 0.01 . 1 . . . . . . . . 5025 1 195 . 1 1 47 47 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . 5025 1 196 . 1 1 47 47 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . 5025 1 197 . 1 1 47 47 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . 5025 1 198 . 1 1 47 47 THR H H 1 7.47 0.01 . 1 . . . . . . . . 5025 1 199 . 1 1 48 48 CYS HA H 1 4.64 0.01 . 1 . . . . . . . . 5025 1 200 . 1 1 48 48 CYS HB2 H 1 3.00 0.01 . 2 . . . . . . . . 5025 1 201 . 1 1 48 48 CYS H H 1 9.08 0.01 . 1 . . . . . . . . 5025 1 202 . 1 1 49 49 PRO HA H 1 4.19 0.01 . 1 . . . . . . . . 5025 1 203 . 1 1 49 49 PRO HB2 H 1 2.18 0.01 . 2 . . . . . . . . 5025 1 204 . 1 1 50 50 SER HA H 1 4.27 0.01 . 1 . . . . . . . . 5025 1 205 . 1 1 50 50 SER HB2 H 1 3.91 0.01 . 2 . . . . . . . . 5025 1 206 . 1 1 50 50 SER HB3 H 1 3.84 0.01 . 2 . . . . . . . . 5025 1 207 . 1 1 50 50 SER H H 1 8.08 0.01 . 1 . . . . . . . . 5025 1 208 . 1 1 51 51 LYS HA H 1 4.49 0.01 . 1 . . . . . . . . 5025 1 209 . 1 1 51 51 LYS HB2 H 1 1.95 0.01 . 2 . . . . . . . . 5025 1 210 . 1 1 51 51 LYS HG2 H 1 1.38 0.01 . 2 . . . . . . . . 5025 1 211 . 1 1 51 51 LYS H H 1 8.35 0.01 . 1 . . . . . . . . 5025 1 212 . 1 1 52 52 LYS HA H 1 4.59 0.01 . 1 . . . . . . . . 5025 1 213 . 1 1 52 52 LYS HB2 H 1 1.97 0.01 . 2 . . . . . . . . 5025 1 214 . 1 1 52 52 LYS HD2 H 1 1.57 0.01 . 2 . . . . . . . . 5025 1 215 . 1 1 52 52 LYS HG2 H 1 1.45 0.01 . 2 . . . . . . . . 5025 1 216 . 1 1 52 52 LYS H H 1 8.61 0.01 . 1 . . . . . . . . 5025 1 217 . 1 1 54 54 TYR HA H 1 4.62 0.01 . 1 . . . . . . . . 5025 1 218 . 1 1 54 54 TYR HB2 H 1 3.26 0.01 . 2 . . . . . . . . 5025 1 219 . 1 1 54 54 TYR HE1 H 1 6.90 0.01 . 3 . . . . . . . . 5025 1 220 . 1 1 54 54 TYR H H 1 7.32 0.01 . 1 . . . . . . . . 5025 1 221 . 1 1 55 55 GLU HA H 1 5.19 0.01 . 1 . . . . . . . . 5025 1 222 . 1 1 55 55 GLU HB2 H 1 2.21 0.01 . 2 . . . . . . . . 5025 1 223 . 1 1 55 55 GLU HG2 H 1 2.04 0.01 . 2 . . . . . . . . 5025 1 224 . 1 1 55 55 GLU HG3 H 1 1.94 0.01 . 2 . . . . . . . . 5025 1 225 . 1 1 55 55 GLU H H 1 7.77 0.01 . 1 . . . . . . . . 5025 1 226 . 1 1 56 56 GLU HA H 1 4.87 0.01 . 1 . . . . . . . . 5025 1 227 . 1 1 56 56 GLU HB2 H 1 2.39 0.01 . 2 . . . . . . . . 5025 1 228 . 1 1 56 56 GLU HG2 H 1 2.20 0.01 . 2 . . . . . . . . 5025 1 229 . 1 1 56 56 GLU HG3 H 1 2.11 0.01 . 2 . . . . . . . . 5025 1 230 . 1 1 56 56 GLU H H 1 8.99 0.01 . 1 . . . . . . . . 5025 1 231 . 1 1 57 57 VAL HA H 1 5.38 0.01 . 1 . . . . . . . . 5025 1 232 . 1 1 57 57 VAL HB H 1 0.98 0.01 . 1 . . . . . . . . 5025 1 233 . 1 1 57 57 VAL HG11 H 1 1.04 0.01 . 2 . . . . . . . . 5025 1 234 . 1 1 57 57 VAL HG12 H 1 1.04 0.01 . 2 . . . . . . . . 5025 1 235 . 1 1 57 57 VAL HG13 H 1 1.04 0.01 . 2 . . . . . . . . 5025 1 236 . 1 1 57 57 VAL HG21 H 1 0.93 0.01 . 2 . . . . . . . . 5025 1 237 . 1 1 57 57 VAL HG22 H 1 0.93 0.01 . 2 . . . . . . . . 5025 1 238 . 1 1 57 57 VAL HG23 H 1 0.93 0.01 . 2 . . . . . . . . 5025 1 239 . 1 1 57 57 VAL H H 1 8.61 0.01 . 1 . . . . . . . . 5025 1 240 . 1 1 58 58 THR HA H 1 4.84 0.01 . 1 . . . . . . . . 5025 1 241 . 1 1 58 58 THR HB H 1 4.09 0.01 . 1 . . . . . . . . 5025 1 242 . 1 1 58 58 THR HG21 H 1 1.31 0.01 . 1 . . . . . . . . 5025 1 243 . 1 1 58 58 THR HG22 H 1 1.31 0.01 . 1 . . . . . . . . 5025 1 244 . 1 1 58 58 THR HG23 H 1 1.31 0.01 . 1 . . . . . . . . 5025 1 245 . 1 1 58 58 THR H H 1 9.17 0.01 . 1 . . . . . . . . 5025 1 246 . 1 1 59 59 CYS HA H 1 5.70 0.01 . 1 . . . . . . . . 5025 1 247 . 1 1 59 59 CYS HB2 H 1 3.81 0.01 . 2 . . . . . . . . 5025 1 248 . 1 1 59 59 CYS HB3 H 1 3.09 0.01 . 2 . . . . . . . . 5025 1 249 . 1 1 59 59 CYS H H 1 9.21 0.01 . 1 . . . . . . . . 5025 1 250 . 1 1 60 60 CYS HA H 1 5.21 0.01 . 1 . . . . . . . . 5025 1 251 . 1 1 60 60 CYS HB2 H 1 3.70 0.01 . 2 . . . . . . . . 5025 1 252 . 1 1 60 60 CYS H H 1 9.28 0.01 . 1 . . . . . . . . 5025 1 253 . 1 1 61 61 SER HA H 1 5.02 0.01 . 1 . . . . . . . . 5025 1 254 . 1 1 61 61 SER HB2 H 1 4.27 0.01 . 2 . . . . . . . . 5025 1 255 . 1 1 61 61 SER HB3 H 1 3.89 0.01 . 2 . . . . . . . . 5025 1 256 . 1 1 61 61 SER H H 1 8.94 0.01 . 1 . . . . . . . . 5025 1 257 . 1 1 62 62 THR HA H 1 4.82 0.01 . 1 . . . . . . . . 5025 1 258 . 1 1 62 62 THR HB H 1 4.35 0.01 . 1 . . . . . . . . 5025 1 259 . 1 1 62 62 THR H H 1 7.56 0.01 . 1 . . . . . . . . 5025 1 260 . 1 1 63 63 ASP HA H 1 4.87 0.01 . 1 . . . . . . . . 5025 1 261 . 1 1 63 63 ASP HB2 H 1 2.39 0.01 . 2 . . . . . . . . 5025 1 262 . 1 1 63 63 ASP H H 1 8.39 0.01 . 1 . . . . . . . . 5025 1 263 . 1 1 64 64 LYS HA H 1 3.20 0.01 . 1 . . . . . . . . 5025 1 264 . 1 1 64 64 LYS HB2 H 1 1.06 0.01 . 2 . . . . . . . . 5025 1 265 . 1 1 64 64 LYS HB3 H 1 0.40 0.01 . 2 . . . . . . . . 5025 1 266 . 1 1 64 64 LYS HG2 H 1 1.63 0.01 . 2 . . . . . . . . 5025 1 267 . 1 1 64 64 LYS H H 1 10.01 0.01 . 1 . . . . . . . . 5025 1 268 . 1 1 65 65 CYS HA H 1 4.63 0.01 . 1 . . . . . . . . 5025 1 269 . 1 1 65 65 CYS HB2 H 1 3.85 0.01 . 2 . . . . . . . . 5025 1 270 . 1 1 65 65 CYS HB3 H 1 3.61 0.01 . 2 . . . . . . . . 5025 1 271 . 1 1 65 65 CYS H H 1 7.72 0.01 . 1 . . . . . . . . 5025 1 272 . 1 1 66 66 ASN HA H 1 5.03 0.01 . 1 . . . . . . . . 5025 1 273 . 1 1 66 66 ASN HB2 H 1 2.11 0.01 . 2 . . . . . . . . 5025 1 274 . 1 1 66 66 ASN H H 1 9.02 0.01 . 1 . . . . . . . . 5025 1 275 . 1 1 67 67 PRO HA H 1 3.69 0.01 . 1 . . . . . . . . 5025 1 276 . 1 1 68 68 HIS HA H 1 4.03 0.01 . 1 . . . . . . . . 5025 1 277 . 1 1 68 68 HIS HB2 H 1 2.83 0.01 . 2 . . . . . . . . 5025 1 278 . 1 1 68 68 HIS HB3 H 1 2.75 0.01 . 2 . . . . . . . . 5025 1 279 . 1 1 68 68 HIS H H 1 8.51 0.01 . 1 . . . . . . . . 5025 1 280 . 1 1 69 69 PRO HA H 1 4.53 0.01 . 1 . . . . . . . . 5025 1 281 . 1 1 69 69 PRO HG2 H 1 2.04 0.01 . 2 . . . . . . . . 5025 1 282 . 1 1 69 69 PRO HG3 H 1 1.56 0.01 . 2 . . . . . . . . 5025 1 283 . 1 1 70 70 LYS HA H 1 4.65 0.01 . 1 . . . . . . . . 5025 1 284 . 1 1 70 70 LYS HB2 H 1 1.84 0.01 . 2 . . . . . . . . 5025 1 285 . 1 1 70 70 LYS HE2 H 1 2.22 0.01 . 3 . . . . . . . . 5025 1 286 . 1 1 70 70 LYS HG2 H 1 1.63 0.01 . 2 . . . . . . . . 5025 1 287 . 1 1 70 70 LYS H H 1 10.37 0.01 . 1 . . . . . . . . 5025 1 288 . 1 1 71 71 GLN HA H 1 4.40 0.01 . 1 . . . . . . . . 5025 1 289 . 1 1 71 71 GLN HB2 H 1 1.83 0.01 . 2 . . . . . . . . 5025 1 290 . 1 1 71 71 GLN H H 1 8.37 0.01 . 1 . . . . . . . . 5025 1 291 . 1 1 72 72 ARG HA H 1 4.38 0.01 . 1 . . . . . . . . 5025 1 292 . 1 1 72 72 ARG HB2 H 1 2.21 0.01 . 2 . . . . . . . . 5025 1 293 . 1 1 72 72 ARG HG2 H 1 2.10 0.01 . 2 . . . . . . . . 5025 1 294 . 1 1 72 72 ARG HG3 H 1 2.04 0.01 . 2 . . . . . . . . 5025 1 295 . 1 1 72 72 ARG H H 1 8.14 0.01 . 1 . . . . . . . . 5025 1 296 . 1 1 74 74 GLY HA2 H 1 3.89 0.01 . 2 . . . . . . . . 5025 1 297 . 1 1 74 74 GLY HA3 H 1 3.77 0.01 . 2 . . . . . . . . 5025 1 298 . 1 1 74 74 GLY H H 1 7.95 0.01 . 1 . . . . . . . . 5025 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_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5025 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 5025 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 . 2 2 2 2 ARG HA H 1 4.38 0.01 . 1 . . . . . . . . 5025 2 2 . 2 2 2 2 ARG H H 1 8.55 0.01 . 1 . . . . . . . . 5025 2 3 . 2 2 2 2 ARG N N 15 124.71 0.01 . 1 . . . . . . . . 5025 2 4 . 2 2 3 3 GLY HA2 H 1 4.01 0.01 . 2 . . . . . . . . 5025 2 5 . 2 2 3 3 GLY H H 1 8.11 0.01 . 1 . . . . . . . . 5025 2 6 . 2 2 3 3 GLY N N 15 110.18 0.01 . 1 . . . . . . . . 5025 2 7 . 2 2 4 4 TRP HA H 1 4.83 0.01 . 1 . . . . . . . . 5025 2 8 . 2 2 4 4 TRP HB2 H 1 3.29 0.01 . 2 . . . . . . . . 5025 2 9 . 2 2 4 4 TRP H H 1 8.05 0.01 . 1 . . . . . . . . 5025 2 10 . 2 2 4 4 TRP N N 15 120.73 0.01 . 1 . . . . . . . . 5025 2 11 . 2 2 5 5 LYS HA H 1 4.17 0.01 . 1 . . . . . . . . 5025 2 12 . 2 2 5 5 LYS HB2 H 1 1.16 0.01 . 2 . . . . . . . . 5025 2 13 . 2 2 5 5 LYS H H 1 8.10 0.01 . 1 . . . . . . . . 5025 2 14 . 2 2 5 5 LYS N N 15 122.84 0.01 . 1 . . . . . . . . 5025 2 15 . 2 2 6 6 HIS HA H 1 4.56 0.01 . 1 . . . . . . . . 5025 2 16 . 2 2 6 6 HIS HB2 H 1 3.18 0.01 . 2 . . . . . . . . 5025 2 17 . 2 2 6 6 HIS HB3 H 1 3.01 0.01 . 2 . . . . . . . . 5025 2 18 . 2 2 6 6 HIS H H 1 7.98 0.01 . 1 . . . . . . . . 5025 2 19 . 2 2 6 6 HIS N N 15 118.85 0.01 . 1 . . . . . . . . 5025 2 20 . 2 2 7 7 TRP HA H 1 4.97 0.01 . 1 . . . . . . . . 5025 2 21 . 2 2 7 7 TRP HB2 H 1 3.23 0.01 . 2 . . . . . . . . 5025 2 22 . 2 2 7 7 TRP HB3 H 1 3.13 0.01 . 2 . . . . . . . . 5025 2 23 . 2 2 7 7 TRP H H 1 7.56 0.01 . 1 . . . . . . . . 5025 2 24 . 2 2 7 7 TRP N N 15 121.43 0.01 . 1 . . . . . . . . 5025 2 25 . 2 2 8 8 VAL HA H 1 4.52 0.01 . 1 . . . . . . . . 5025 2 26 . 2 2 8 8 VAL HB H 1 2.04 0.01 . 1 . . . . . . . . 5025 2 27 . 2 2 8 8 VAL HG11 H 1 1.03 0.01 . 2 . . . . . . . . 5025 2 28 . 2 2 8 8 VAL HG12 H 1 1.03 0.01 . 2 . . . . . . . . 5025 2 29 . 2 2 8 8 VAL HG13 H 1 1.03 0.01 . 2 . . . . . . . . 5025 2 30 . 2 2 8 8 VAL HG21 H 1 0.78 0.01 . 2 . . . . . . . . 5025 2 31 . 2 2 8 8 VAL HG22 H 1 0.78 0.01 . 2 . . . . . . . . 5025 2 32 . 2 2 8 8 VAL HG23 H 1 0.78 0.01 . 2 . . . . . . . . 5025 2 33 . 2 2 8 8 VAL H H 1 8.96 0.01 . 1 . . . . . . . . 5025 2 34 . 2 2 8 8 VAL N N 15 122.84 0.01 . 1 . . . . . . . . 5025 2 35 . 2 2 9 9 TYR HA H 1 5.44 0.01 . 1 . . . . . . . . 5025 2 36 . 2 2 9 9 TYR HB2 H 1 3.26 0.01 . 2 . . . . . . . . 5025 2 37 . 2 2 9 9 TYR HB3 H 1 2.84 0.01 . 2 . . . . . . . . 5025 2 38 . 2 2 9 9 TYR H H 1 8.79 0.01 . 1 . . . . . . . . 5025 2 39 . 2 2 9 9 TYR N N 15 124.01 0.01 . 1 . . . . . . . . 5025 2 40 . 2 2 10 10 TYR HA H 1 5.43 0.01 . 1 . . . . . . . . 5025 2 41 . 2 2 10 10 TYR HB2 H 1 3.32 0.01 . 2 . . . . . . . . 5025 2 42 . 2 2 10 10 TYR HB3 H 1 2.95 0.01 . 2 . . . . . . . . 5025 2 43 . 2 2 10 10 TYR H H 1 9.57 0.01 . 1 . . . . . . . . 5025 2 44 . 2 2 10 10 TYR N N 15 116.51 0.01 . 1 . . . . . . . . 5025 2 45 . 2 2 11 11 THR HA H 1 3.70 0.01 . 1 . . . . . . . . 5025 2 46 . 2 2 11 11 THR H H 1 9.48 0.01 . 1 . . . . . . . . 5025 2 47 . 2 2 11 11 THR N N 15 119.32 0.01 . 1 . . . . . . . . 5025 2 48 . 2 2 12 12 CYS HA H 1 4.70 0.01 . 1 . . . . . . . . 5025 2 49 . 2 2 12 12 CYS HB2 H 1 3.15 0.01 . 2 . . . . . . . . 5025 2 50 . 2 2 12 12 CYS H H 1 9.40 0.01 . 1 . . . . . . . . 5025 2 51 . 2 2 12 12 CYS N N 15 120.49 0.01 . 1 . . . . . . . . 5025 2 52 . 2 2 13 13 CYS HA H 1 4.79 0.01 . 1 . . . . . . . . 5025 2 53 . 2 2 13 13 CYS HB2 H 1 2.40 0.01 . 2 . . . . . . . . 5025 2 54 . 2 2 13 13 CYS H H 1 8.94 0.01 . 1 . . . . . . . . 5025 2 55 . 2 2 13 13 CYS N N 15 114.63 0.01 . 1 . . . . . . . . 5025 2 56 . 2 2 15 15 ASP HA H 1 4.94 0.01 . 1 . . . . . . . . 5025 2 57 . 2 2 15 15 ASP HB2 H 1 2.92 0.01 . 2 . . . . . . . . 5025 2 58 . 2 2 15 15 ASP HB3 H 1 2.65 0.01 . 2 . . . . . . . . 5025 2 59 . 2 2 15 15 ASP H H 1 8.22 0.01 . 1 . . . . . . . . 5025 2 60 . 2 2 15 15 ASP N N 15 112.52 0.01 . 1 . . . . . . . . 5025 2 61 . 2 2 16 16 THR HA H 1 4.77 0.01 . 1 . . . . . . . . 5025 2 62 . 2 2 16 16 THR HB H 1 4.01 0.01 . 1 . . . . . . . . 5025 2 63 . 2 2 16 16 THR HG21 H 1 0.96 0.01 . 1 . . . . . . . . 5025 2 64 . 2 2 16 16 THR HG22 H 1 0.96 0.01 . 1 . . . . . . . . 5025 2 65 . 2 2 16 16 THR HG23 H 1 0.96 0.01 . 1 . . . . . . . . 5025 2 66 . 2 2 16 16 THR H H 1 7.08 0.01 . 1 . . . . . . . . 5025 2 67 . 2 2 16 16 THR N N 15 111.82 0.01 . 1 . . . . . . . . 5025 2 68 . 2 2 18 18 TYR HA H 1 5.52 0.01 . 1 . . . . . . . . 5025 2 69 . 2 2 18 18 TYR HB2 H 1 4.04 0.01 . 2 . . . . . . . . 5025 2 70 . 2 2 18 18 TYR HB3 H 1 3.57 0.01 . 2 . . . . . . . . 5025 2 71 . 2 2 18 18 TYR H H 1 7.37 0.01 . 1 . . . . . . . . 5025 2 72 . 2 2 18 18 TYR N N 15 111.59 0.01 . 1 . . . . . . . . 5025 2 stop_ save_