################################### # 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 5116 _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_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 '4D 13C-separated NOESY' 1 $13C-15N_DsrC_reduced . 5116 1 2 '3D 13C,15N-simultaneous NOESY' 1 $13C-15N_DsrC_reduced . 5116 1 3 '3D 15N-separated NOESY' 1 $13C-15N_DsrC_reduced . 5116 1 4 HNHA 1 $13C-15N_DsrC_reduced . 5116 1 5 1H-15N 1 $13C-15N_DsrC_reduced . 5116 1 6 'HSQC D2O exchange' 1 $13C-15N_DsrC_reduced . 5116 1 7 CBCACONNH 1 $13C-15N_DsrC_reduced . 5116 1 8 HNCACB 1 $13C-15N_DsrC_reduced . 5116 1 9 HCCH-TOCSY 1 $13C-15N_DsrC_reduced . 5116 1 10 HCC-TOCSY-NNH 1 $13C-15N_DsrC_reduced . 5116 1 11 CCC-TOCSY-NNH 1 $13C-15N_DsrC_reduced . 5116 1 12 CBCACOCAHA 1 $13C-15N_DsrC_reduced . 5116 1 13 13C-HSQC 1 $13C-15N_DsrC_reduced . 5116 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 3 3 VAL CA C 13 61.8 0.1 . 1 . . . . . . . . 5116 1 2 . 1 1 3 3 VAL CB C 13 33.6 0.1 . 1 . . . . . . . . 5116 1 3 . 1 1 4 4 LYS H H 1 7.82 0.01 . 1 . . . . . . . . 5116 1 4 . 1 1 4 4 LYS CA C 13 55.5 0.1 . 1 . . . . . . . . 5116 1 5 . 1 1 4 4 LYS CB C 13 34.0 0.1 . 1 . . . . . . . . 5116 1 6 . 1 1 4 4 LYS N N 15 123.4 0.1 . 1 . . . . . . . . 5116 1 7 . 1 1 5 5 CYS H H 1 8.68 0.01 . 1 . . . . . . . . 5116 1 8 . 1 1 5 5 CYS N N 15 122.4 0.1 . 1 . . . . . . . . 5116 1 9 . 1 1 6 6 PRO CA C 13 63.2 0.1 . 1 . . . . . . . . 5116 1 10 . 1 1 6 6 PRO CB C 13 36.4 0.1 . 1 . . . . . . . . 5116 1 11 . 1 1 7 7 GLY H H 1 8.30 0.01 . 1 . . . . . . . . 5116 1 12 . 1 1 7 7 GLY CA C 13 46.3 0.1 . 1 . . . . . . . . 5116 1 13 . 1 1 7 7 GLY N N 15 104.6 0.1 . 1 . . . . . . . . 5116 1 14 . 1 1 8 8 GLU H H 1 7.80 0.01 . 1 . . . . . . . . 5116 1 15 . 1 1 8 8 GLU CA C 13 54.8 0.1 . 1 . . . . . . . . 5116 1 16 . 1 1 8 8 GLU CB C 13 32.4 0.1 . 1 . . . . . . . . 5116 1 17 . 1 1 8 8 GLU N N 15 119.0 0.1 . 1 . . . . . . . . 5116 1 18 . 1 1 9 9 TYR H H 1 9.03 0.01 . 1 . . . . . . . . 5116 1 19 . 1 1 9 9 TYR CA C 13 57.5 0.1 . 1 . . . . . . . . 5116 1 20 . 1 1 9 9 TYR CB C 13 43.2 0.1 . 1 . . . . . . . . 5116 1 21 . 1 1 9 9 TYR N N 15 123.9 0.1 . 1 . . . . . . . . 5116 1 22 . 1 1 10 10 GLN H H 1 8.51 0.01 . 1 . . . . . . . . 5116 1 23 . 1 1 10 10 GLN CA C 13 54.8 0.1 . 1 . . . . . . . . 5116 1 24 . 1 1 10 10 GLN CB C 13 30.3 0.1 . 1 . . . . . . . . 5116 1 25 . 1 1 10 10 GLN N N 15 121.4 0.1 . 1 . . . . . . . . 5116 1 26 . 1 1 11 11 VAL H H 1 8.90 0.01 . 1 . . . . . . . . 5116 1 27 . 1 1 11 11 VAL N N 15 127.0 0.1 . 1 . . . . . . . . 5116 1 28 . 1 1 12 12 ASP H H 1 8.97 0.01 . 1 . . . . . . . . 5116 1 29 . 1 1 12 12 ASP CA C 13 55.7 0.1 . 1 . . . . . . . . 5116 1 30 . 1 1 12 12 ASP CB C 13 40.6 0.1 . 1 . . . . . . . . 5116 1 31 . 1 1 12 12 ASP N N 15 127.7 0.1 . 1 . . . . . . . . 5116 1 32 . 1 1 13 13 GLY H H 1 8.30 0.01 . 1 . . . . . . . . 5116 1 33 . 1 1 13 13 GLY CA C 13 45.3 0.1 . 1 . . . . . . . . 5116 1 34 . 1 1 13 13 GLY N N 15 104.5 0.1 . 1 . . . . . . . . 5116 1 35 . 1 1 14 14 LYS H H 1 7.92 0.01 . 1 . . . . . . . . 5116 1 36 . 1 1 14 14 LYS CA C 13 54.5 0.1 . 1 . . . . . . . . 5116 1 37 . 1 1 14 14 LYS CB C 13 32.7 0.1 . 1 . . . . . . . . 5116 1 38 . 1 1 14 14 LYS N N 15 121.7 0.1 . 1 . . . . . . . . 5116 1 39 . 1 1 15 15 LYS H H 1 8.29 0.01 . 1 . . . . . . . . 5116 1 40 . 1 1 15 15 LYS CA C 13 55.8 0.1 . 1 . . . . . . . . 5116 1 41 . 1 1 15 15 LYS CB C 13 32.9 0.1 . 1 . . . . . . . . 5116 1 42 . 1 1 15 15 LYS N N 15 123.7 0.1 . 1 . . . . . . . . 5116 1 43 . 1 1 16 16 VAL H H 1 8.94 0.01 . 1 . . . . . . . . 5116 1 44 . 1 1 16 16 VAL CA C 13 62.3 0.1 . 1 . . . . . . . . 5116 1 45 . 1 1 16 16 VAL CB C 13 34.3 0.1 . 1 . . . . . . . . 5116 1 46 . 1 1 16 16 VAL N N 15 126.2 0.1 . 1 . . . . . . . . 5116 1 47 . 1 1 17 17 ILE H H 1 8.55 0.01 . 1 . . . . . . . . 5116 1 48 . 1 1 17 17 ILE CA C 13 60.5 0.1 . 1 . . . . . . . . 5116 1 49 . 1 1 17 17 ILE CB C 13 39.1 0.1 . 1 . . . . . . . . 5116 1 50 . 1 1 17 17 ILE N N 15 128.3 0.1 . 1 . . . . . . . . 5116 1 51 . 1 1 18 18 LEU H H 1 9.31 0.01 . 1 . . . . . . . . 5116 1 52 . 1 1 18 18 LEU CA C 13 52.9 0.1 . 1 . . . . . . . . 5116 1 53 . 1 1 18 18 LEU CB C 13 44.7 0.1 . 1 . . . . . . . . 5116 1 54 . 1 1 18 18 LEU N N 15 126.5 0.1 . 1 . . . . . . . . 5116 1 55 . 1 1 19 19 ASP H H 1 9.18 0.01 . 1 . . . . . . . . 5116 1 56 . 1 1 19 19 ASP CA C 13 52.7 0.1 . 1 . . . . . . . . 5116 1 57 . 1 1 19 19 ASP CB C 13 41.5 0.1 . 1 . . . . . . . . 5116 1 58 . 1 1 19 19 ASP N N 15 123.0 0.1 . 1 . . . . . . . . 5116 1 59 . 1 1 20 20 GLU H H 1 9.25 0.01 . 1 . . . . . . . . 5116 1 60 . 1 1 20 20 GLU CA C 13 59.5 0.1 . 1 . . . . . . . . 5116 1 61 . 1 1 20 20 GLU CB C 13 29.1 0.1 . 1 . . . . . . . . 5116 1 62 . 1 1 20 20 GLU N N 15 116.5 0.1 . 1 . . . . . . . . 5116 1 63 . 1 1 21 21 ASP H H 1 8.26 0.01 . 1 . . . . . . . . 5116 1 64 . 1 1 21 21 ASP CA C 13 54.4 0.1 . 1 . . . . . . . . 5116 1 65 . 1 1 21 21 ASP CB C 13 43.1 0.1 . 1 . . . . . . . . 5116 1 66 . 1 1 21 21 ASP N N 15 119.4 0.1 . 1 . . . . . . . . 5116 1 67 . 1 1 22 22 CYS H H 1 8.26 0.01 . 1 . . . . . . . . 5116 1 68 . 1 1 22 22 CYS CA C 13 55.0 0.1 . 1 . . . . . . . . 5116 1 69 . 1 1 22 22 CYS CB C 13 38.1 0.1 . 1 . . . . . . . . 5116 1 70 . 1 1 22 22 CYS N N 15 110.3 0.1 . 1 . . . . . . . . 5116 1 71 . 1 1 23 23 PHE H H 1 8.47 0.01 . 1 . . . . . . . . 5116 1 72 . 1 1 23 23 PHE N N 15 114.4 0.1 . 1 . . . . . . . . 5116 1 73 . 1 1 24 24 MET CA C 13 58.0 0.1 . 1 . . . . . . . . 5116 1 74 . 1 1 24 24 MET CB C 13 34.1 0.1 . 1 . . . . . . . . 5116 1 75 . 1 1 25 25 GLN H H 1 9.52 0.01 . 1 . . . . . . . . 5116 1 76 . 1 1 25 25 GLN CA C 13 55.6 0.1 . 1 . . . . . . . . 5116 1 77 . 1 1 25 25 GLN CB C 13 30.6 0.1 . 1 . . . . . . . . 5116 1 78 . 1 1 25 25 GLN N N 15 121.2 0.1 . 1 . . . . . . . . 5116 1 79 . 1 1 26 26 ASN H H 1 9.04 0.01 . 1 . . . . . . . . 5116 1 80 . 1 1 26 26 ASN N N 15 116.7 0.1 . 1 . . . . . . . . 5116 1 81 . 1 1 27 27 PRO CA C 13 65.1 0.1 . 1 . . . . . . . . 5116 1 82 . 1 1 27 27 PRO CB C 13 32.4 0.1 . 1 . . . . . . . . 5116 1 83 . 1 1 28 28 GLU H H 1 10.40 0.01 . 1 . . . . . . . . 5116 1 84 . 1 1 28 28 GLU CA C 13 58.8 0.1 . 1 . . . . . . . . 5116 1 85 . 1 1 28 28 GLU CB C 13 28.1 0.1 . 1 . . . . . . . . 5116 1 86 . 1 1 28 28 GLU N N 15 122.1 0.1 . 1 . . . . . . . . 5116 1 87 . 1 1 29 29 ASP H H 1 8.19 0.01 . 1 . . . . . . . . 5116 1 88 . 1 1 29 29 ASP CA C 13 55.0 0.1 . 1 . . . . . . . . 5116 1 89 . 1 1 29 29 ASP CB C 13 41.1 0.1 . 1 . . . . . . . . 5116 1 90 . 1 1 29 29 ASP N N 15 120.3 0.1 . 1 . . . . . . . . 5116 1 91 . 1 1 30 30 TRP H H 1 7.54 0.01 . 1 . . . . . . . . 5116 1 92 . 1 1 30 30 TRP CA C 13 60.9 0.1 . 1 . . . . . . . . 5116 1 93 . 1 1 30 30 TRP CB C 13 30.7 0.1 . 1 . . . . . . . . 5116 1 94 . 1 1 30 30 TRP N N 15 120.1 0.1 . 1 . . . . . . . . 5116 1 95 . 1 1 31 31 ASP H H 1 6.45 0.01 . 1 . . . . . . . . 5116 1 96 . 1 1 31 31 ASP CA C 13 53.7 0.1 . 1 . . . . . . . . 5116 1 97 . 1 1 31 31 ASP CB C 13 41.4 0.1 . 1 . . . . . . . . 5116 1 98 . 1 1 31 31 ASP N N 15 122.3 0.1 . 1 . . . . . . . . 5116 1 99 . 1 1 32 32 GLU H H 1 8.72 0.01 . 1 . . . . . . . . 5116 1 100 . 1 1 32 32 GLU CA C 13 60.7 0.1 . 1 . . . . . . . . 5116 1 101 . 1 1 32 32 GLU CB C 13 29.0 0.1 . 1 . . . . . . . . 5116 1 102 . 1 1 32 32 GLU N N 15 114.9 0.1 . 1 . . . . . . . . 5116 1 103 . 1 1 33 33 LYS H H 1 7.89 0.01 . 1 . . . . . . . . 5116 1 104 . 1 1 33 33 LYS CA C 13 58.9 0.1 . 1 . . . . . . . . 5116 1 105 . 1 1 33 33 LYS CB C 13 31.1 0.1 . 1 . . . . . . . . 5116 1 106 . 1 1 33 33 LYS N N 15 120.4 0.1 . 1 . . . . . . . . 5116 1 107 . 1 1 34 34 VAL H H 1 8.29 0.01 . 1 . . . . . . . . 5116 1 108 . 1 1 34 34 VAL CA C 13 66.9 0.1 . 1 . . . . . . . . 5116 1 109 . 1 1 34 34 VAL CB C 13 32.3 0.1 . 1 . . . . . . . . 5116 1 110 . 1 1 34 34 VAL N N 15 123.5 0.1 . 1 . . . . . . . . 5116 1 111 . 1 1 35 35 ALA H H 1 8.06 0.01 . 1 . . . . . . . . 5116 1 112 . 1 1 35 35 ALA CA C 13 55.8 0.1 . 1 . . . . . . . . 5116 1 113 . 1 1 35 35 ALA CB C 13 19.3 0.1 . 1 . . . . . . . . 5116 1 114 . 1 1 35 35 ALA N N 15 121.6 0.1 . 1 . . . . . . . . 5116 1 115 . 1 1 36 36 GLU H H 1 7.86 0.01 . 1 . . . . . . . . 5116 1 116 . 1 1 36 36 GLU CA C 13 60.3 0.1 . 1 . . . . . . . . 5116 1 117 . 1 1 36 36 GLU CB C 13 30.3 0.1 . 1 . . . . . . . . 5116 1 118 . 1 1 36 36 GLU N N 15 115.2 0.1 . 1 . . . . . . . . 5116 1 119 . 1 1 37 37 TRP H H 1 7.83 0.01 . 1 . . . . . . . . 5116 1 120 . 1 1 37 37 TRP CA C 13 62.6 0.1 . 1 . . . . . . . . 5116 1 121 . 1 1 37 37 TRP CB C 13 30.0 0.1 . 1 . . . . . . . . 5116 1 122 . 1 1 37 37 TRP N N 15 122.6 0.1 . 1 . . . . . . . . 5116 1 123 . 1 1 38 38 LEU H H 1 9.44 0.01 . 1 . . . . . . . . 5116 1 124 . 1 1 38 38 LEU CA C 13 58.1 0.1 . 1 . . . . . . . . 5116 1 125 . 1 1 38 38 LEU CB C 13 43.3 0.1 . 1 . . . . . . . . 5116 1 126 . 1 1 38 38 LEU N N 15 120.0 0.1 . 1 . . . . . . . . 5116 1 127 . 1 1 39 39 ALA H H 1 8.97 0.01 . 1 . . . . . . . . 5116 1 128 . 1 1 39 39 ALA CA C 13 55.3 0.1 . 1 . . . . . . . . 5116 1 129 . 1 1 39 39 ALA CB C 13 18.4 0.1 . 1 . . . . . . . . 5116 1 130 . 1 1 39 39 ALA N N 15 120.0 0.1 . 1 . . . . . . . . 5116 1 131 . 1 1 40 40 ARG H H 1 7.78 0.01 . 1 . . . . . . . . 5116 1 132 . 1 1 40 40 ARG CA C 13 59.4 0.1 . 1 . . . . . . . . 5116 1 133 . 1 1 40 40 ARG CB C 13 31.1 0.1 . 1 . . . . . . . . 5116 1 134 . 1 1 40 40 ARG N N 15 119.0 0.1 . 1 . . . . . . . . 5116 1 135 . 1 1 41 41 GLU H H 1 8.76 0.01 . 1 . . . . . . . . 5116 1 136 . 1 1 41 41 GLU CA C 13 57.5 0.1 . 1 . . . . . . . . 5116 1 137 . 1 1 41 41 GLU CB C 13 28.7 0.1 . 1 . . . . . . . . 5116 1 138 . 1 1 41 41 GLU N N 15 116.3 0.1 . 1 . . . . . . . . 5116 1 139 . 1 1 42 42 LEU H H 1 8.05 0.01 . 1 . . . . . . . . 5116 1 140 . 1 1 42 42 LEU CA C 13 55.4 0.1 . 1 . . . . . . . . 5116 1 141 . 1 1 42 42 LEU CB C 13 41.2 0.1 . 1 . . . . . . . . 5116 1 142 . 1 1 42 42 LEU N N 15 114.0 0.1 . 1 . . . . . . . . 5116 1 143 . 1 1 43 43 GLU H H 1 6.44 0.01 . 1 . . . . . . . . 5116 1 144 . 1 1 43 43 GLU CA C 13 54.8 0.1 . 1 . . . . . . . . 5116 1 145 . 1 1 43 43 GLU CB C 13 33.5 0.1 . 1 . . . . . . . . 5116 1 146 . 1 1 43 43 GLU N N 15 114.6 0.1 . 1 . . . . . . . . 5116 1 147 . 1 1 44 44 GLY H H 1 7.05 0.01 . 1 . . . . . . . . 5116 1 148 . 1 1 44 44 GLY CA C 13 46.5 0.1 . 1 . . . . . . . . 5116 1 149 . 1 1 44 44 GLY N N 15 108.4 0.1 . 1 . . . . . . . . 5116 1 150 . 1 1 45 45 ILE H H 1 7.99 0.01 . 1 . . . . . . . . 5116 1 151 . 1 1 45 45 ILE CA C 13 60.2 0.1 . 1 . . . . . . . . 5116 1 152 . 1 1 45 45 ILE CB C 13 37.5 0.1 . 1 . . . . . . . . 5116 1 153 . 1 1 45 45 ILE N N 15 123.0 0.1 . 1 . . . . . . . . 5116 1 154 . 1 1 46 46 GLN H H 1 8.54 0.01 . 1 . . . . . . . . 5116 1 155 . 1 1 46 46 GLN CA C 13 57.8 0.1 . 1 . . . . . . . . 5116 1 156 . 1 1 46 46 GLN CB C 13 28.2 0.1 . 1 . . . . . . . . 5116 1 157 . 1 1 46 46 GLN N N 15 127.6 0.1 . 1 . . . . . . . . 5116 1 158 . 1 1 47 47 LYS H H 1 7.20 0.01 . 1 . . . . . . . . 5116 1 159 . 1 1 47 47 LYS CA C 13 55.0 0.1 . 1 . . . . . . . . 5116 1 160 . 1 1 47 47 LYS CB C 13 34.4 0.1 . 1 . . . . . . . . 5116 1 161 . 1 1 47 47 LYS N N 15 117.1 0.1 . 1 . . . . . . . . 5116 1 162 . 1 1 48 48 MET H H 1 9.29 0.01 . 1 . . . . . . . . 5116 1 163 . 1 1 48 48 MET CA C 13 56.4 0.1 . 1 . . . . . . . . 5116 1 164 . 1 1 48 48 MET CB C 13 33.4 0.1 . 1 . . . . . . . . 5116 1 165 . 1 1 48 48 MET N N 15 127.6 0.1 . 1 . . . . . . . . 5116 1 166 . 1 1 49 49 THR H H 1 9.36 0.01 . 1 . . . . . . . . 5116 1 167 . 1 1 49 49 THR N N 15 119.0 0.1 . 1 . . . . . . . . 5116 1 168 . 1 1 50 50 GLU CA C 13 60.3 0.1 . 1 . . . . . . . . 5116 1 169 . 1 1 50 50 GLU CB C 13 29.3 0.1 . 1 . . . . . . . . 5116 1 170 . 1 1 51 51 GLU H H 1 8.08 0.01 . 1 . . . . . . . . 5116 1 171 . 1 1 51 51 GLU CA C 13 60.1 0.1 . 1 . . . . . . . . 5116 1 172 . 1 1 51 51 GLU CB C 13 30.9 0.1 . 1 . . . . . . . . 5116 1 173 . 1 1 51 51 GLU N N 15 117.8 0.1 . 1 . . . . . . . . 5116 1 174 . 1 1 52 52 HIS H H 1 7.23 0.01 . 1 . . . . . . . . 5116 1 175 . 1 1 52 52 HIS CA C 13 63.5 0.1 . 1 . . . . . . . . 5116 1 176 . 1 1 52 52 HIS CB C 13 31.7 0.1 . 1 . . . . . . . . 5116 1 177 . 1 1 52 52 HIS N N 15 116.0 0.1 . 1 . . . . . . . . 5116 1 178 . 1 1 53 53 TRP H H 1 8.46 0.01 . 1 . . . . . . . . 5116 1 179 . 1 1 53 53 TRP CA C 13 60.3 0.1 . 1 . . . . . . . . 5116 1 180 . 1 1 53 53 TRP CB C 13 30.3 0.1 . 1 . . . . . . . . 5116 1 181 . 1 1 53 53 TRP N N 15 116.7 0.1 . 1 . . . . . . . . 5116 1 182 . 1 1 54 54 LYS H H 1 8.58 0.01 . 1 . . . . . . . . 5116 1 183 . 1 1 54 54 LYS CA C 13 60.1 0.1 . 1 . . . . . . . . 5116 1 184 . 1 1 54 54 LYS CB C 13 32.9 0.1 . 1 . . . . . . . . 5116 1 185 . 1 1 54 54 LYS N N 15 120.9 0.1 . 1 . . . . . . . . 5116 1 186 . 1 1 55 55 LEU H H 1 7.63 0.01 . 1 . . . . . . . . 5116 1 187 . 1 1 55 55 LEU CA C 13 58.1 0.1 . 1 . . . . . . . . 5116 1 188 . 1 1 55 55 LEU CB C 13 42.1 0.1 . 1 . . . . . . . . 5116 1 189 . 1 1 55 55 LEU N N 15 117.7 0.1 . 1 . . . . . . . . 5116 1 190 . 1 1 56 56 VAL H H 1 8.69 0.01 . 1 . . . . . . . . 5116 1 191 . 1 1 56 56 VAL CA C 13 67.7 0.1 . 1 . . . . . . . . 5116 1 192 . 1 1 56 56 VAL CB C 13 32.2 0.1 . 1 . . . . . . . . 5116 1 193 . 1 1 56 56 VAL N N 15 118.5 0.1 . 1 . . . . . . . . 5116 1 194 . 1 1 57 57 LYS H H 1 9.42 0.01 . 1 . . . . . . . . 5116 1 195 . 1 1 57 57 LYS CA C 13 60.5 0.1 . 1 . . . . . . . . 5116 1 196 . 1 1 57 57 LYS CB C 13 32.1 0.1 . 1 . . . . . . . . 5116 1 197 . 1 1 57 57 LYS N N 15 118.0 0.1 . 1 . . . . . . . . 5116 1 198 . 1 1 58 58 TYR H H 1 7.54 0.01 . 1 . . . . . . . . 5116 1 199 . 1 1 58 58 TYR CA C 13 61.9 0.1 . 1 . . . . . . . . 5116 1 200 . 1 1 58 58 TYR CB C 13 38.5 0.1 . 1 . . . . . . . . 5116 1 201 . 1 1 58 58 TYR N N 15 120.0 0.1 . 1 . . . . . . . . 5116 1 202 . 1 1 59 59 LEU H H 1 8.17 0.01 . 1 . . . . . . . . 5116 1 203 . 1 1 59 59 LEU CA C 13 57.8 0.1 . 1 . . . . . . . . 5116 1 204 . 1 1 59 59 LEU CB C 13 41.5 0.1 . 1 . . . . . . . . 5116 1 205 . 1 1 59 59 LEU N N 15 118.8 0.1 . 1 . . . . . . . . 5116 1 206 . 1 1 60 60 ARG H H 1 8.94 0.01 . 1 . . . . . . . . 5116 1 207 . 1 1 60 60 ARG CA C 13 58.0 0.1 . 1 . . . . . . . . 5116 1 208 . 1 1 60 60 ARG CB C 13 29.2 0.1 . 1 . . . . . . . . 5116 1 209 . 1 1 60 60 ARG N N 15 118.8 0.1 . 1 . . . . . . . . 5116 1 210 . 1 1 61 61 GLU H H 1 8.18 0.01 . 1 . . . . . . . . 5116 1 211 . 1 1 61 61 GLU CA C 13 59.4 0.1 . 1 . . . . . . . . 5116 1 212 . 1 1 61 61 GLU CB C 13 29.4 0.1 . 1 . . . . . . . . 5116 1 213 . 1 1 61 61 GLU N N 15 119.0 0.1 . 1 . . . . . . . . 5116 1 214 . 1 1 62 62 TYR H H 1 8.21 0.01 . 1 . . . . . . . . 5116 1 215 . 1 1 62 62 TYR CA C 13 62.6 0.1 . 1 . . . . . . . . 5116 1 216 . 1 1 62 62 TYR CB C 13 38.7 0.1 . 1 . . . . . . . . 5116 1 217 . 1 1 62 62 TYR N N 15 123.2 0.1 . 1 . . . . . . . . 5116 1 218 . 1 1 63 63 TRP H H 1 8.79 0.01 . 1 . . . . . . . . 5116 1 219 . 1 1 63 63 TRP CA C 13 62.5 0.1 . 1 . . . . . . . . 5116 1 220 . 1 1 63 63 TRP CB C 13 27.9 0.1 . 1 . . . . . . . . 5116 1 221 . 1 1 63 63 TRP N N 15 121.6 0.1 . 1 . . . . . . . . 5116 1 222 . 1 1 64 64 GLU H H 1 9.09 0.01 . 1 . . . . . . . . 5116 1 223 . 1 1 64 64 GLU CA C 13 59.7 0.1 . 1 . . . . . . . . 5116 1 224 . 1 1 64 64 GLU CB C 13 29.9 0.1 . 1 . . . . . . . . 5116 1 225 . 1 1 64 64 GLU N N 15 119.7 0.1 . 1 . . . . . . . . 5116 1 226 . 1 1 65 65 THR H H 1 7.60 0.01 . 1 . . . . . . . . 5116 1 227 . 1 1 65 65 THR CA C 13 65.7 0.1 . 1 . . . . . . . . 5116 1 228 . 1 1 65 65 THR CB C 13 69.2 0.1 . 1 . . . . . . . . 5116 1 229 . 1 1 65 65 THR N N 15 114.0 0.1 . 1 . . . . . . . . 5116 1 230 . 1 1 66 66 PHE H H 1 8.47 0.01 . 1 . . . . . . . . 5116 1 231 . 1 1 66 66 PHE CA C 13 59.3 0.1 . 1 . . . . . . . . 5116 1 232 . 1 1 66 66 PHE CB C 13 40.6 0.1 . 1 . . . . . . . . 5116 1 233 . 1 1 66 66 PHE N N 15 116.9 0.1 . 1 . . . . . . . . 5116 1 234 . 1 1 67 67 GLY H H 1 8.45 0.01 . 1 . . . . . . . . 5116 1 235 . 1 1 67 67 GLY CA C 13 45.8 0.1 . 1 . . . . . . . . 5116 1 236 . 1 1 67 67 GLY N N 15 109.9 0.1 . 1 . . . . . . . . 5116 1 237 . 1 1 68 68 THR H H 1 7.23 0.01 . 1 . . . . . . . . 5116 1 238 . 1 1 68 68 THR CA C 13 59.1 0.1 . 1 . . . . . . . . 5116 1 239 . 1 1 68 68 THR CB C 13 70.2 0.1 . 1 . . . . . . . . 5116 1 240 . 1 1 68 68 THR N N 15 110.2 0.1 . 1 . . . . . . . . 5116 1 241 . 1 1 69 69 CYS H H 1 8.36 0.01 . 1 . . . . . . . . 5116 1 242 . 1 1 69 69 CYS N N 15 118.3 0.1 . 1 . . . . . . . . 5116 1 243 . 1 1 73 73 LYS CA C 13 59.5 0.1 . 1 . . . . . . . . 5116 1 244 . 1 1 73 73 LYS CB C 13 32.2 0.1 . 1 . . . . . . . . 5116 1 245 . 1 1 74 74 MET H H 1 7.09 0.01 . 1 . . . . . . . . 5116 1 246 . 1 1 74 74 MET CA C 13 57.8 0.1 . 1 . . . . . . . . 5116 1 247 . 1 1 74 74 MET CB C 13 32.6 0.1 . 1 . . . . . . . . 5116 1 248 . 1 1 74 74 MET N N 15 118.0 0.1 . 1 . . . . . . . . 5116 1 249 . 1 1 75 75 VAL H H 1 7.66 0.01 . 1 . . . . . . . . 5116 1 250 . 1 1 75 75 VAL CA C 13 66.2 0.1 . 1 . . . . . . . . 5116 1 251 . 1 1 75 75 VAL CB C 13 31.8 0.1 . 1 . . . . . . . . 5116 1 252 . 1 1 75 75 VAL N N 15 119.0 0.1 . 1 . . . . . . . . 5116 1 253 . 1 1 76 76 THR H H 1 8.71 0.01 . 1 . . . . . . . . 5116 1 254 . 1 1 76 76 THR CA C 13 65.6 0.1 . 1 . . . . . . . . 5116 1 255 . 1 1 76 76 THR CB C 13 68.8 0.1 . 1 . . . . . . . . 5116 1 256 . 1 1 76 76 THR N N 15 117.4 0.1 . 1 . . . . . . . . 5116 1 257 . 1 1 77 77 LYS H H 1 7.38 0.01 . 1 . . . . . . . . 5116 1 258 . 1 1 77 77 LYS CA C 13 59.6 0.1 . 1 . . . . . . . . 5116 1 259 . 1 1 77 77 LYS CB C 13 32.8 0.1 . 1 . . . . . . . . 5116 1 260 . 1 1 77 77 LYS N N 15 123.0 0.1 . 1 . . . . . . . . 5116 1 261 . 1 1 78 78 GLU H H 1 8.28 0.01 . 1 . . . . . . . . 5116 1 262 . 1 1 78 78 GLU CA C 13 58.7 0.1 . 1 . . . . . . . . 5116 1 263 . 1 1 78 78 GLU CB C 13 29.9 0.1 . 1 . . . . . . . . 5116 1 264 . 1 1 78 78 GLU N N 15 114.8 0.1 . 1 . . . . . . . . 5116 1 265 . 1 1 79 79 THR H H 1 7.72 0.01 . 1 . . . . . . . . 5116 1 266 . 1 1 79 79 THR CA C 13 62.4 0.1 . 1 . . . . . . . . 5116 1 267 . 1 1 79 79 THR CB C 13 71.4 0.1 . 1 . . . . . . . . 5116 1 268 . 1 1 79 79 THR N N 15 105.6 0.1 . 1 . . . . . . . . 5116 1 269 . 1 1 80 80 GLY H H 1 7.40 0.01 . 1 . . . . . . . . 5116 1 270 . 1 1 80 80 GLY CA C 13 45.3 0.1 . 1 . . . . . . . . 5116 1 271 . 1 1 80 80 GLY N N 15 109.0 0.1 . 1 . . . . . . . . 5116 1 272 . 1 1 81 81 PHE H H 1 7.70 0.01 . 1 . . . . . . . . 5116 1 273 . 1 1 81 81 PHE CA C 13 54.2 0.1 . 1 . . . . . . . . 5116 1 274 . 1 1 81 81 PHE CB C 13 38.3 0.1 . 1 . . . . . . . . 5116 1 275 . 1 1 81 81 PHE N N 15 120.4 0.1 . 1 . . . . . . . . 5116 1 276 . 1 1 82 82 SER H H 1 8.43 0.01 . 1 . . . . . . . . 5116 1 277 . 1 1 82 82 SER CA C 13 56.7 0.1 . 1 . . . . . . . . 5116 1 278 . 1 1 82 82 SER CB C 13 65.2 0.1 . 1 . . . . . . . . 5116 1 279 . 1 1 82 82 SER N N 15 118.5 0.1 . 1 . . . . . . . . 5116 1 280 . 1 1 83 83 LEU H H 1 8.96 0.01 . 1 . . . . . . . . 5116 1 281 . 1 1 83 83 LEU CA C 13 58.7 0.1 . 1 . . . . . . . . 5116 1 282 . 1 1 83 83 LEU CB C 13 42.0 0.1 . 1 . . . . . . . . 5116 1 283 . 1 1 83 83 LEU N N 15 121.9 0.1 . 1 . . . . . . . . 5116 1 284 . 1 1 84 84 GLU H H 1 8.61 0.01 . 1 . . . . . . . . 5116 1 285 . 1 1 84 84 GLU CA C 13 60.3 0.1 . 1 . . . . . . . . 5116 1 286 . 1 1 84 84 GLU CB C 13 29.1 0.1 . 1 . . . . . . . . 5116 1 287 . 1 1 84 84 GLU N N 15 116.8 0.1 . 1 . . . . . . . . 5116 1 288 . 1 1 85 85 LYS H H 1 7.85 0.01 . 1 . . . . . . . . 5116 1 289 . 1 1 85 85 LYS CA C 13 57.8 0.1 . 1 . . . . . . . . 5116 1 290 . 1 1 85 85 LYS CB C 13 31.5 0.1 . 1 . . . . . . . . 5116 1 291 . 1 1 85 85 LYS N N 15 122.4 0.1 . 1 . . . . . . . . 5116 1 292 . 1 1 86 86 ILE H H 1 8.54 0.01 . 1 . . . . . . . . 5116 1 293 . 1 1 86 86 ILE CA C 13 67.4 0.1 . 1 . . . . . . . . 5116 1 294 . 1 1 86 86 ILE CB C 13 37.0 0.1 . 1 . . . . . . . . 5116 1 295 . 1 1 86 86 ILE N N 15 120.0 0.1 . 1 . . . . . . . . 5116 1 296 . 1 1 87 87 TYR H H 1 7.91 0.01 . 1 . . . . . . . . 5116 1 297 . 1 1 87 87 TYR CA C 13 61.8 0.1 . 1 . . . . . . . . 5116 1 298 . 1 1 87 87 TYR CB C 13 39.1 0.1 . 1 . . . . . . . . 5116 1 299 . 1 1 87 87 TYR N N 15 116.8 0.1 . 1 . . . . . . . . 5116 1 300 . 1 1 88 88 GLN H H 1 7.54 0.01 . 1 . . . . . . . . 5116 1 301 . 1 1 88 88 GLN CA C 13 58.1 0.1 . 1 . . . . . . . . 5116 1 302 . 1 1 88 88 GLN CB C 13 28.2 0.1 . 1 . . . . . . . . 5116 1 303 . 1 1 88 88 GLN N N 15 118.8 0.1 . 1 . . . . . . . . 5116 1 304 . 1 1 89 89 LEU H H 1 7.56 0.01 . 1 . . . . . . . . 5116 1 305 . 1 1 89 89 LEU CA C 13 56.4 0.1 . 1 . . . . . . . . 5116 1 306 . 1 1 89 89 LEU CB C 13 43.3 0.1 . 1 . . . . . . . . 5116 1 307 . 1 1 89 89 LEU N N 15 119.0 0.1 . 1 . . . . . . . . 5116 1 308 . 1 1 90 90 PHE H H 1 8.66 0.01 . 1 . . . . . . . . 5116 1 309 . 1 1 90 90 PHE N N 15 115.5 0.1 . 1 . . . . . . . . 5116 1 310 . 1 1 91 91 PRO CA C 13 64.8 0.1 . 1 . . . . . . . . 5116 1 311 . 1 1 91 91 PRO CB C 13 32.3 0.1 . 1 . . . . . . . . 5116 1 312 . 1 1 92 92 SER H H 1 10.30 0.01 . 1 . . . . . . . . 5116 1 313 . 1 1 92 92 SER CA C 13 59.5 0.1 . 1 . . . . . . . . 5116 1 314 . 1 1 92 92 SER CB C 13 61.4 0.1 . 1 . . . . . . . . 5116 1 315 . 1 1 92 92 SER N N 15 113.5 0.1 . 1 . . . . . . . . 5116 1 316 . 1 1 93 93 GLY H H 1 9.04 0.01 . 1 . . . . . . . . 5116 1 317 . 1 1 93 93 GLY N N 15 110.8 0.1 . 1 . . . . . . . . 5116 1 318 . 1 1 94 94 PRO CA C 13 65.5 0.1 . 1 . . . . . . . . 5116 1 319 . 1 1 94 94 PRO CB C 13 31.7 0.1 . 1 . . . . . . . . 5116 1 320 . 1 1 95 95 ALA H H 1 8.06 0.01 . 1 . . . . . . . . 5116 1 321 . 1 1 95 95 ALA CA C 13 54.6 0.1 . 1 . . . . . . . . 5116 1 322 . 1 1 95 95 ALA CB C 13 19.7 0.1 . 1 . . . . . . . . 5116 1 323 . 1 1 95 95 ALA N N 15 120.5 0.1 . 1 . . . . . . . . 5116 1 324 . 1 1 96 96 HIS H H 1 8.22 0.01 . 1 . . . . . . . . 5116 1 325 . 1 1 96 96 HIS CA C 13 57.7 0.1 . 1 . . . . . . . . 5116 1 326 . 1 1 96 96 HIS CB C 13 31.1 0.1 . 1 . . . . . . . . 5116 1 327 . 1 1 96 96 HIS N N 15 112.6 0.1 . 1 . . . . . . . . 5116 1 328 . 1 1 97 97 GLY H H 1 6.70 0.01 . 1 . . . . . . . . 5116 1 329 . 1 1 97 97 GLY CA C 13 46.6 0.1 . 1 . . . . . . . . 5116 1 330 . 1 1 97 97 GLY N N 15 105.2 0.1 . 1 . . . . . . . . 5116 1 331 . 1 1 98 98 ALA H H 1 7.49 0.01 . 1 . . . . . . . . 5116 1 332 . 1 1 98 98 ALA CA C 13 56.2 0.1 . 1 . . . . . . . . 5116 1 333 . 1 1 98 98 ALA CB C 13 18.7 0.1 . 1 . . . . . . . . 5116 1 334 . 1 1 98 98 ALA N N 15 126.7 0.1 . 1 . . . . . . . . 5116 1 335 . 1 1 99 99 CYS H H 1 8.12 0.01 . 1 . . . . . . . . 5116 1 336 . 1 1 99 99 CYS CA C 13 64.8 0.1 . 1 . . . . . . . . 5116 1 337 . 1 1 99 99 CYS CB C 13 26.8 0.1 . 1 . . . . . . . . 5116 1 338 . 1 1 99 99 CYS N N 15 113.6 0.1 . 1 . . . . . . . . 5116 1 339 . 1 1 100 100 LYS H H 1 6.05 0.01 . 1 . . . . . . . . 5116 1 340 . 1 1 100 100 LYS CA C 13 58.6 0.1 . 1 . . . . . . . . 5116 1 341 . 1 1 100 100 LYS CB C 13 32.0 0.1 . 1 . . . . . . . . 5116 1 342 . 1 1 100 100 LYS N N 15 117.9 0.1 . 1 . . . . . . . . 5116 1 343 . 1 1 101 101 VAL H H 1 7.70 0.01 . 1 . . . . . . . . 5116 1 344 . 1 1 101 101 VAL CA C 13 65.9 0.1 . 1 . . . . . . . . 5116 1 345 . 1 1 101 101 VAL CB C 13 31.5 0.1 . 1 . . . . . . . . 5116 1 346 . 1 1 101 101 VAL N N 15 120.6 0.1 . 1 . . . . . . . . 5116 1 347 . 1 1 102 102 ALA H H 1 7.55 0.01 . 1 . . . . . . . . 5116 1 348 . 1 1 102 102 ALA CA C 13 52.0 0.1 . 1 . . . . . . . . 5116 1 349 . 1 1 102 102 ALA CB C 13 18.6 0.1 . 1 . . . . . . . . 5116 1 350 . 1 1 102 102 ALA N N 15 119.5 0.1 . 1 . . . . . . . . 5116 1 351 . 1 1 103 103 GLY H H 1 7.52 0.01 . 1 . . . . . . . . 5116 1 352 . 1 1 103 103 GLY CA C 13 47.1 0.1 . 1 . . . . . . . . 5116 1 353 . 1 1 103 103 GLY N N 15 104.1 0.1 . 1 . . . . . . . . 5116 1 354 . 1 1 104 104 ALA H H 1 6.91 0.01 . 1 . . . . . . . . 5116 1 355 . 1 1 104 104 ALA N N 15 117.2 0.1 . 1 . . . . . . . . 5116 1 stop_ save_