################################### # 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_MCCJ25 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_MCCJ25 _Assigned_chem_shift_list.Entry_ID 5859 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_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 . 5859 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 GLY CA C 13 45.7 0.25 . 1 . . . . . . . . 5859 1 2 . 1 1 1 1 GLY H H 1 8.01 0.025 . 1 . . . . . . . . 5859 1 3 . 1 1 1 1 GLY HA2 H 1 3.63 0.025 . 2 . . . . . . . . 5859 1 4 . 1 1 1 1 GLY HA3 H 1 4.38 0.025 . 2 . . . . . . . . 5859 1 5 . 1 1 1 1 GLY N N 15 108.0 0.25 . 1 . . . . . . . . 5859 1 6 . 1 1 2 2 GLY CA C 13 47.0 0.25 . 1 . . . . . . . . 5859 1 7 . 1 1 2 2 GLY H H 1 9.05 0.025 . 1 . . . . . . . . 5859 1 8 . 1 1 2 2 GLY HA2 H 1 3.96 0.025 . 2 . . . . . . . . 5859 1 9 . 1 1 2 2 GLY HA3 H 1 4.32 0.025 . 2 . . . . . . . . 5859 1 10 . 1 1 2 2 GLY N N 15 108.8 0.25 . 1 . . . . . . . . 5859 1 11 . 1 1 3 3 ALA CA C 13 50.9 0.25 . 1 . . . . . . . . 5859 1 12 . 1 1 3 3 ALA CB C 13 19.9 0.25 . 1 . . . . . . . . 5859 1 13 . 1 1 3 3 ALA H H 1 8.59 0.025 . 1 . . . . . . . . 5859 1 14 . 1 1 3 3 ALA HA H 1 4.75 0.025 . 1 . . . . . . . . 5859 1 15 . 1 1 3 3 ALA HB1 H 1 1.39 0.025 . 1 . . . . . . . . 5859 1 16 . 1 1 3 3 ALA HB2 H 1 1.39 0.025 . 1 . . . . . . . . 5859 1 17 . 1 1 3 3 ALA HB3 H 1 1.39 0.025 . 1 . . . . . . . . 5859 1 18 . 1 1 3 3 ALA N N 15 128.3 0.25 . 1 . . . . . . . . 5859 1 19 . 1 1 4 4 GLY CA C 13 45.1 0.25 . 1 . . . . . . . . 5859 1 20 . 1 1 4 4 GLY H H 1 7.82 0.025 . 1 . . . . . . . . 5859 1 21 . 1 1 4 4 GLY HA2 H 1 3.58 0.025 . 2 . . . . . . . . 5859 1 22 . 1 1 4 4 GLY HA3 H 1 4.14 0.025 . 2 . . . . . . . . 5859 1 23 . 1 1 4 4 GLY N N 15 103.4 0.25 . 1 . . . . . . . . 5859 1 24 . 1 1 5 5 HIS CA C 13 55.5 0.25 . 1 . . . . . . . . 5859 1 25 . 1 1 5 5 HIS CB C 13 31.4 0.25 . 1 . . . . . . . . 5859 1 26 . 1 1 5 5 HIS CD2 C 13 120.3 0.25 . 1 . . . . . . . . 5859 1 27 . 1 1 5 5 HIS CE1 C 13 136.9 0.25 . 1 . . . . . . . . 5859 1 28 . 1 1 5 5 HIS H H 1 7.51 0.025 . 1 . . . . . . . . 5859 1 29 . 1 1 5 5 HIS HA H 1 4.79 0.025 . 1 . . . . . . . . 5859 1 30 . 1 1 5 5 HIS HB2 H 1 3.01 0.025 . 2 . . . . . . . . 5859 1 31 . 1 1 5 5 HIS HB3 H 1 3.34 0.025 . 2 . . . . . . . . 5859 1 32 . 1 1 5 5 HIS HD2 H 1 7.42 0.025 . 1 . . . . . . . . 5859 1 33 . 1 1 5 5 HIS HE1 H 1 8.79 0.025 . 1 . . . . . . . . 5859 1 34 . 1 1 5 5 HIS N N 15 112.6 0.25 . 1 . . . . . . . . 5859 1 35 . 1 1 6 6 VAL CA C 13 59.7 0.25 . 1 . . . . . . . . 5859 1 36 . 1 1 6 6 VAL CB C 13 33.6 0.25 . 1 . . . . . . . . 5859 1 37 . 1 1 6 6 VAL CG1 C 13 20.8 0.25 . 1 . . . . . . . . 5859 1 38 . 1 1 6 6 VAL CG2 C 13 21.2 0.25 . 1 . . . . . . . . 5859 1 39 . 1 1 6 6 VAL H H 1 8.74 0.025 . 1 . . . . . . . . 5859 1 40 . 1 1 6 6 VAL HA H 1 4.77 0.025 . 1 . . . . . . . . 5859 1 41 . 1 1 6 6 VAL HB H 1 1.87 0.025 . 1 . . . . . . . . 5859 1 42 . 1 1 6 6 VAL HG11 H 1 0.95 0.025 . 2 . . . . . . . . 5859 1 43 . 1 1 6 6 VAL HG12 H 1 0.95 0.025 . 2 . . . . . . . . 5859 1 44 . 1 1 6 6 VAL HG13 H 1 0.95 0.025 . 2 . . . . . . . . 5859 1 45 . 1 1 6 6 VAL HG21 H 1 1.18 0.025 . 2 . . . . . . . . 5859 1 46 . 1 1 6 6 VAL HG22 H 1 1.18 0.025 . 2 . . . . . . . . 5859 1 47 . 1 1 6 6 VAL HG23 H 1 1.18 0.025 . 2 . . . . . . . . 5859 1 48 . 1 1 6 6 VAL N N 15 120.6 0.25 . 1 . . . . . . . . 5859 1 49 . 1 1 7 7 PRO CA C 13 63.8 0.25 . 1 . . . . . . . . 5859 1 50 . 1 1 7 7 PRO CB C 13 32.8 0.25 . 1 . . . . . . . . 5859 1 51 . 1 1 7 7 PRO CG C 13 28.1 0.25 . 1 . . . . . . . . 5859 1 52 . 1 1 7 7 PRO CD C 13 50.9 0.25 . 1 . . . . . . . . 5859 1 53 . 1 1 7 7 PRO HA H 1 4.31 0.025 . 1 . . . . . . . . 5859 1 54 . 1 1 7 7 PRO HB2 H 1 1.78 0.025 . 2 . . . . . . . . 5859 1 55 . 1 1 7 7 PRO HB3 H 1 1.89 0.025 . 2 . . . . . . . . 5859 1 56 . 1 1 7 7 PRO HG2 H 1 2.06 0.025 . 2 . . . . . . . . 5859 1 57 . 1 1 7 7 PRO HG3 H 1 2.33 0.025 . 2 . . . . . . . . 5859 1 58 . 1 1 7 7 PRO HD2 H 1 3.91 0.025 . 2 . . . . . . . . 5859 1 59 . 1 1 7 7 PRO HD3 H 1 4.22 0.025 . 2 . . . . . . . . 5859 1 60 . 1 1 8 8 GLU CA C 13 55.4 0.25 . 1 . . . . . . . . 5859 1 61 . 1 1 8 8 GLU CB C 13 29.8 0.25 . 1 . . . . . . . . 5859 1 62 . 1 1 8 8 GLU CG C 13 34.9 0.25 . 1 . . . . . . . . 5859 1 63 . 1 1 8 8 GLU H H 1 8.41 0.025 . 1 . . . . . . . . 5859 1 64 . 1 1 8 8 GLU HA H 1 4.48 0.025 . 1 . . . . . . . . 5859 1 65 . 1 1 8 8 GLU HB2 H 1 1.76 0.025 . 1 . . . . . . . . 5859 1 66 . 1 1 8 8 GLU HB3 H 1 1.76 0.025 . 1 . . . . . . . . 5859 1 67 . 1 1 8 8 GLU HG2 H 1 1.90 0.025 . 2 . . . . . . . . 5859 1 68 . 1 1 8 8 GLU HG3 H 1 2.01 0.025 . 2 . . . . . . . . 5859 1 69 . 1 1 8 8 GLU N N 15 117.9 0.25 . 1 . . . . . . . . 5859 1 70 . 1 1 9 9 TYR CA C 13 57.5 0.25 . 1 . . . . . . . . 5859 1 71 . 1 1 9 9 TYR CB C 13 40.6 0.25 . 1 . . . . . . . . 5859 1 72 . 1 1 9 9 TYR CD1 C 13 132.9 0.25 . 1 . . . . . . . . 5859 1 73 . 1 1 9 9 TYR CD2 C 13 132.9 0.25 . 1 . . . . . . . . 5859 1 74 . 1 1 9 9 TYR CE1 C 13 118.0 0.25 . 1 . . . . . . . . 5859 1 75 . 1 1 9 9 TYR CE2 C 13 118.0 0.25 . 1 . . . . . . . . 5859 1 76 . 1 1 9 9 TYR H H 1 7.40 0.025 . 1 . . . . . . . . 5859 1 77 . 1 1 9 9 TYR HA H 1 4.65 0.025 . 1 . . . . . . . . 5859 1 78 . 1 1 9 9 TYR HB2 H 1 2.73 0.025 . 2 . . . . . . . . 5859 1 79 . 1 1 9 9 TYR HB3 H 1 2.95 0.025 . 2 . . . . . . . . 5859 1 80 . 1 1 9 9 TYR HD1 H 1 7.02 0.025 . 1 . . . . . . . . 5859 1 81 . 1 1 9 9 TYR HD2 H 1 7.02 0.025 . 1 . . . . . . . . 5859 1 82 . 1 1 9 9 TYR HE1 H 1 6.78 0.025 . 1 . . . . . . . . 5859 1 83 . 1 1 9 9 TYR HE2 H 1 6.78 0.025 . 1 . . . . . . . . 5859 1 84 . 1 1 9 9 TYR N N 15 116.6 0.25 . 1 . . . . . . . . 5859 1 85 . 1 1 10 10 PHE CA C 13 57.2 0.25 . 1 . . . . . . . . 5859 1 86 . 1 1 10 10 PHE CB C 13 41.6 0.25 . 1 . . . . . . . . 5859 1 87 . 1 1 10 10 PHE CD1 C 13 131.6 0.25 . 1 . . . . . . . . 5859 1 88 . 1 1 10 10 PHE CD2 C 13 131.6 0.25 . 1 . . . . . . . . 5859 1 89 . 1 1 10 10 PHE CE1 C 13 129.0 0.25 . 1 . . . . . . . . 5859 1 90 . 1 1 10 10 PHE CE2 C 13 129.0 0.25 . 1 . . . . . . . . 5859 1 91 . 1 1 10 10 PHE CZ C 13 131.1 0.25 . 1 . . . . . . . . 5859 1 92 . 1 1 10 10 PHE H H 1 8.39 0.025 . 1 . . . . . . . . 5859 1 93 . 1 1 10 10 PHE HA H 1 4.95 0.025 . 1 . . . . . . . . 5859 1 94 . 1 1 10 10 PHE HB2 H 1 2.84 0.025 . 2 . . . . . . . . 5859 1 95 . 1 1 10 10 PHE HB3 H 1 3.03 0.025 . 2 . . . . . . . . 5859 1 96 . 1 1 10 10 PHE HD1 H 1 7.15 0.025 . 1 . . . . . . . . 5859 1 97 . 1 1 10 10 PHE HD2 H 1 7.15 0.025 . 1 . . . . . . . . 5859 1 98 . 1 1 10 10 PHE HE1 H 1 7.15 0.025 . 1 . . . . . . . . 5859 1 99 . 1 1 10 10 PHE HE2 H 1 7.15 0.025 . 1 . . . . . . . . 5859 1 100 . 1 1 10 10 PHE HZ H 1 7.25 0.025 . 2 . . . . . . . . 5859 1 101 . 1 1 10 10 PHE N N 15 120.7 0.25 . 1 . . . . . . . . 5859 1 102 . 1 1 11 11 VAL CA C 13 61.4 0.25 . 1 . . . . . . . . 5859 1 103 . 1 1 11 11 VAL CB C 13 33.9 0.25 . 1 . . . . . . . . 5859 1 104 . 1 1 11 11 VAL CG1 C 13 20.1 0.25 . 1 . . . . . . . . 5859 1 105 . 1 1 11 11 VAL CG2 C 13 21.2 0.25 . 1 . . . . . . . . 5859 1 106 . 1 1 11 11 VAL H H 1 8.35 0.025 . 1 . . . . . . . . 5859 1 107 . 1 1 11 11 VAL HA H 1 4.37 0.025 . 1 . . . . . . . . 5859 1 108 . 1 1 11 11 VAL HB H 1 2.21 0.025 . 1 . . . . . . . . 5859 1 109 . 1 1 11 11 VAL HG11 H 1 1.00 0.025 . 2 . . . . . . . . 5859 1 110 . 1 1 11 11 VAL HG12 H 1 1.00 0.025 . 2 . . . . . . . . 5859 1 111 . 1 1 11 11 VAL HG13 H 1 1.00 0.025 . 2 . . . . . . . . 5859 1 112 . 1 1 11 11 VAL HG21 H 1 1.02 0.025 . 2 . . . . . . . . 5859 1 113 . 1 1 11 11 VAL HG22 H 1 1.02 0.025 . 2 . . . . . . . . 5859 1 114 . 1 1 11 11 VAL HG23 H 1 1.02 0.025 . 2 . . . . . . . . 5859 1 115 . 1 1 11 11 VAL N N 15 115.9 0.25 . 1 . . . . . . . . 5859 1 116 . 1 1 12 12 GLY CA C 13 45.3 0.25 . 1 . . . . . . . . 5859 1 117 . 1 1 12 12 GLY H H 1 8.25 0.025 . 1 . . . . . . . . 5859 1 118 . 1 1 12 12 GLY HA2 H 1 3.84 0.025 . 2 . . . . . . . . 5859 1 119 . 1 1 12 12 GLY HA3 H 1 4.07 0.025 . 2 . . . . . . . . 5859 1 120 . 1 1 12 12 GLY N N 15 108.6 0.25 . 1 . . . . . . . . 5859 1 121 . 1 1 13 13 ILE CA C 13 61.3 0.25 . 1 . . . . . . . . 5859 1 122 . 1 1 13 13 ILE CB C 13 38.1 0.25 . 1 . . . . . . . . 5859 1 123 . 1 1 13 13 ILE CG1 C 13 27.4 0.25 . 1 . . . . . . . . 5859 1 124 . 1 1 13 13 ILE CG2 C 13 17.4 0.25 . 1 . . . . . . . . 5859 1 125 . 1 1 13 13 ILE CD1 C 13 12.7 0.25 . 1 . . . . . . . . 5859 1 126 . 1 1 13 13 ILE H H 1 8.40 0.025 . 1 . . . . . . . . 5859 1 127 . 1 1 13 13 ILE HA H 1 4.25 0.025 . 1 . . . . . . . . 5859 1 128 . 1 1 13 13 ILE HB H 1 2.01 0.025 . 1 . . . . . . . . 5859 1 129 . 1 1 13 13 ILE HG21 H 1 1.01 0.025 . 1 . . . . . . . . 5859 1 130 . 1 1 13 13 ILE HG22 H 1 1.01 0.025 . 1 . . . . . . . . 5859 1 131 . 1 1 13 13 ILE HG23 H 1 1.01 0.025 . 1 . . . . . . . . 5859 1 132 . 1 1 13 13 ILE HG12 H 1 1.28 0.025 . 1 . . . . . . . . 5859 1 133 . 1 1 13 13 ILE HG13 H 1 1.62 0.025 . 1 . . . . . . . . 5859 1 134 . 1 1 13 13 ILE HD11 H 1 0.97 0.025 . 1 . . . . . . . . 5859 1 135 . 1 1 13 13 ILE HD12 H 1 0.97 0.025 . 1 . . . . . . . . 5859 1 136 . 1 1 13 13 ILE HD13 H 1 0.97 0.025 . 1 . . . . . . . . 5859 1 137 . 1 1 13 13 ILE N N 15 119.4 0.25 . 1 . . . . . . . . 5859 1 138 . 1 1 14 14 GLY CA C 13 45.8 0.25 . 1 . . . . . . . . 5859 1 139 . 1 1 14 14 GLY H H 1 8.52 0.025 . 1 . . . . . . . . 5859 1 140 . 1 1 14 14 GLY HA2 H 1 3.72 0.025 . 2 . . . . . . . . 5859 1 141 . 1 1 14 14 GLY HA3 H 1 4.15 0.025 . 2 . . . . . . . . 5859 1 142 . 1 1 14 14 GLY N N 15 109.4 0.25 . 1 . . . . . . . . 5859 1 143 . 1 1 15 15 THR CA C 13 59.9 0.25 . 1 . . . . . . . . 5859 1 144 . 1 1 15 15 THR CB C 13 70.1 0.25 . 1 . . . . . . . . 5859 1 145 . 1 1 15 15 THR CG2 C 13 21.3 0.25 . 1 . . . . . . . . 5859 1 146 . 1 1 15 15 THR H H 1 8.00 0.025 . 1 . . . . . . . . 5859 1 147 . 1 1 15 15 THR HA H 1 4.82 0.025 . 1 . . . . . . . . 5859 1 148 . 1 1 15 15 THR HB H 1 4.19 0.025 . 1 . . . . . . . . 5859 1 149 . 1 1 15 15 THR HG21 H 1 1.29 0.025 . 1 . . . . . . . . 5859 1 150 . 1 1 15 15 THR HG22 H 1 1.29 0.025 . 1 . . . . . . . . 5859 1 151 . 1 1 15 15 THR HG23 H 1 1.29 0.025 . 1 . . . . . . . . 5859 1 152 . 1 1 15 15 THR N N 15 114.6 0.25 . 1 . . . . . . . . 5859 1 153 . 1 1 16 16 PRO CA C 13 62.9 0.25 . 1 . . . . . . . . 5859 1 154 . 1 1 16 16 PRO CB C 13 32.3 0.25 . 1 . . . . . . . . 5859 1 155 . 1 1 16 16 PRO CG C 13 27.4 0.25 . 1 . . . . . . . . 5859 1 156 . 1 1 16 16 PRO CD C 13 50.7 0.25 . 1 . . . . . . . . 5859 1 157 . 1 1 16 16 PRO HA H 1 4.58 0.025 . 1 . . . . . . . . 5859 1 158 . 1 1 16 16 PRO HB2 H 1 1.80 0.025 . 2 . . . . . . . . 5859 1 159 . 1 1 16 16 PRO HB3 H 1 1.91 0.025 . 2 . . . . . . . . 5859 1 160 . 1 1 16 16 PRO HG2 H 1 2.05 0.025 . 2 . . . . . . . . 5859 1 161 . 1 1 16 16 PRO HG3 H 1 2.24 0.025 . 2 . . . . . . . . 5859 1 162 . 1 1 16 16 PRO HD2 H 1 3.94 0.025 . 2 . . . . . . . . 5859 1 163 . 1 1 16 16 PRO HD3 H 1 4.09 0.025 . 2 . . . . . . . . 5859 1 164 . 1 1 17 17 ILE CA C 13 60.3 0.25 . 1 . . . . . . . . 5859 1 165 . 1 1 17 17 ILE CB C 13 40.2 0.25 . 1 . . . . . . . . 5859 1 166 . 1 1 17 17 ILE CG1 C 13 27.5 0.25 . 1 . . . . . . . . 5859 1 167 . 1 1 17 17 ILE CG2 C 13 17.8 0.25 . 1 . . . . . . . . 5859 1 168 . 1 1 17 17 ILE CD1 C 13 13.4 0.25 . 1 . . . . . . . . 5859 1 169 . 1 1 17 17 ILE H H 1 8.06 0.025 . 1 . . . . . . . . 5859 1 170 . 1 1 17 17 ILE HA H 1 4.51 0.025 . 1 . . . . . . . . 5859 1 171 . 1 1 17 17 ILE HB H 1 1.95 0.025 . 1 . . . . . . . . 5859 1 172 . 1 1 17 17 ILE HG21 H 1 0.93 0.025 . 1 . . . . . . . . 5859 1 173 . 1 1 17 17 ILE HG22 H 1 0.93 0.025 . 1 . . . . . . . . 5859 1 174 . 1 1 17 17 ILE HG23 H 1 0.93 0.025 . 1 . . . . . . . . 5859 1 175 . 1 1 17 17 ILE HG12 H 1 1.50 0.025 . 1 . . . . . . . . 5859 1 176 . 1 1 17 17 ILE HG13 H 1 1.16 0.025 . 1 . . . . . . . . 5859 1 177 . 1 1 17 17 ILE HD11 H 1 1.03 0.025 . 1 . . . . . . . . 5859 1 178 . 1 1 17 17 ILE HD12 H 1 1.03 0.025 . 1 . . . . . . . . 5859 1 179 . 1 1 17 17 ILE HD13 H 1 1.03 0.025 . 1 . . . . . . . . 5859 1 180 . 1 1 17 17 ILE N N 15 114.9 0.25 . 1 . . . . . . . . 5859 1 181 . 1 1 18 18 SER CA C 13 58.3 0.25 . 1 . . . . . . . . 5859 1 182 . 1 1 18 18 SER CB C 13 63.8 0.25 . 1 . . . . . . . . 5859 1 183 . 1 1 18 18 SER H H 1 7.44 0.025 . 1 . . . . . . . . 5859 1 184 . 1 1 18 18 SER HA H 1 4.46 0.025 . 1 . . . . . . . . 5859 1 185 . 1 1 18 18 SER HB2 H 1 3.93 0.025 . 2 . . . . . . . . 5859 1 186 . 1 1 18 18 SER HB3 H 1 4.14 0.025 . 2 . . . . . . . . 5859 1 187 . 1 1 18 18 SER N N 15 113.5 0.25 . 1 . . . . . . . . 5859 1 188 . 1 1 19 19 PHE CA C 13 58.6 0.25 . 1 . . . . . . . . 5859 1 189 . 1 1 19 19 PHE CB C 13 44.7 0.25 . 1 . . . . . . . . 5859 1 190 . 1 1 19 19 PHE CD1 C 13 132.1 0.25 . 1 . . . . . . . . 5859 1 191 . 1 1 19 19 PHE CD2 C 13 132.1 0.25 . 1 . . . . . . . . 5859 1 192 . 1 1 19 19 PHE CE1 C 13 130.5 0.25 . 1 . . . . . . . . 5859 1 193 . 1 1 19 19 PHE CE2 C 13 130.5 0.25 . 1 . . . . . . . . 5859 1 194 . 1 1 19 19 PHE CZ C 13 129.3 0.25 . 2 . . . . . . . . 5859 1 195 . 1 1 19 19 PHE H H 1 8.92 0.025 . 1 . . . . . . . . 5859 1 196 . 1 1 19 19 PHE HA H 1 5.49 0.025 . 1 . . . . . . . . 5859 1 197 . 1 1 19 19 PHE HB2 H 1 2.64 0.025 . 2 . . . . . . . . 5859 1 198 . 1 1 19 19 PHE HB3 H 1 2.67 0.025 . 2 . . . . . . . . 5859 1 199 . 1 1 19 19 PHE HD1 H 1 6.95 0.025 . 1 . . . . . . . . 5859 1 200 . 1 1 19 19 PHE HD2 H 1 6.95 0.025 . 1 . . . . . . . . 5859 1 201 . 1 1 19 19 PHE HE1 H 1 7.15 0.025 . 1 . . . . . . . . 5859 1 202 . 1 1 19 19 PHE HE2 H 1 7.15 0.025 . 1 . . . . . . . . 5859 1 203 . 1 1 19 19 PHE HZ H 1 7.21 0.025 . 2 . . . . . . . . 5859 1 204 . 1 1 19 19 PHE N N 15 118.9 0.25 . 1 . . . . . . . . 5859 1 205 . 1 1 20 20 TYR CA C 13 57.5 0.25 . 1 . . . . . . . . 5859 1 206 . 1 1 20 20 TYR CB C 13 40.9 0.25 . 1 . . . . . . . . 5859 1 207 . 1 1 20 20 TYR CD1 C 13 133.2 0.25 . 1 . . . . . . . . 5859 1 208 . 1 1 20 20 TYR CD2 C 13 133.2 0.25 . 1 . . . . . . . . 5859 1 209 . 1 1 20 20 TYR CE1 C 13 117.6 0.25 . 1 . . . . . . . . 5859 1 210 . 1 1 20 20 TYR CE2 C 13 117.6 0.25 . 1 . . . . . . . . 5859 1 211 . 1 1 20 20 TYR H H 1 9.58 0.025 . 1 . . . . . . . . 5859 1 212 . 1 1 20 20 TYR HA H 1 4.95 0.025 . 1 . . . . . . . . 5859 1 213 . 1 1 20 20 TYR HB2 H 1 3.07 0.025 . 1 . . . . . . . . 5859 1 214 . 1 1 20 20 TYR HB3 H 1 3.07 0.025 . 1 . . . . . . . . 5859 1 215 . 1 1 20 20 TYR HD1 H 1 7.04 0.025 . 1 . . . . . . . . 5859 1 216 . 1 1 20 20 TYR HD2 H 1 7.04 0.025 . 1 . . . . . . . . 5859 1 217 . 1 1 20 20 TYR HE1 H 1 6.67 0.025 . 1 . . . . . . . . 5859 1 218 . 1 1 20 20 TYR HE2 H 1 6.67 0.025 . 1 . . . . . . . . 5859 1 219 . 1 1 20 20 TYR N N 15 117.4 0.25 . 1 . . . . . . . . 5859 1 220 . 1 1 21 21 GLY CA C 13 44.4 0.25 . 1 . . . . . . . . 5859 1 221 . 1 1 21 21 GLY H H 1 8.66 0.025 . 1 . . . . . . . . 5859 1 222 . 1 1 21 21 GLY HA2 H 1 3.95 0.025 . 1 . . . . . . . . 5859 1 223 . 1 1 21 21 GLY HA3 H 1 3.95 0.025 . 1 . . . . . . . . 5859 1 224 . 1 1 21 21 GLY N N 15 109.2 0.25 . 1 . . . . . . . . 5859 1 stop_ save_