################################### # 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_apo-bla_backbone1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode apo-bla_backbone1 _Assigned_chem_shift_list.Entry_ID 4811 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ca2+_free_conditions _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 ; The amides of Glu1, Asn45 and Glu121 exchange too rapidly with solvent at this pH to give observable cross peaks in the spectra. Also, as in the holo protein, Leu105 and Ala109, situated in the D-helix, cannot be assigned, presumably as they are broadened beyond detection. In addition for the apo protein, the resonance of Asp87, which is one of the ligand-binding residues, could not be identified. ; _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 $apo-bla_15N_sample . 4811 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 GLN H H 1 8.48 0.01 . 1 . . . . . . . . 4811 1 2 . 1 1 3 3 GLN HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 3 . 1 1 3 3 GLN N N 15 121.91 0.01 . 1 . . . . . . . . 4811 1 4 . 1 1 4 4 LEU H H 1 8.28 0.01 . 1 . . . . . . . . 4811 1 5 . 1 1 4 4 LEU HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 6 . 1 1 4 4 LEU N N 15 123.80 0.01 . 1 . . . . . . . . 4811 1 7 . 1 1 5 5 THR H H 1 8.19 0.01 . 1 . . . . . . . . 4811 1 8 . 1 1 5 5 THR HA H 1 4.63 0.01 . 1 . . . . . . . . 4811 1 9 . 1 1 5 5 THR N N 15 109.04 0.01 . 1 . . . . . . . . 4811 1 10 . 1 1 6 6 LYS H H 1 8.85 0.01 . 1 . . . . . . . . 4811 1 11 . 1 1 6 6 LYS HA H 1 3.69 0.01 . 1 . . . . . . . . 4811 1 12 . 1 1 6 6 LYS N N 15 120.38 0.01 . 1 . . . . . . . . 4811 1 13 . 1 1 7 7 CYS H H 1 8.58 0.01 . 1 . . . . . . . . 4811 1 14 . 1 1 7 7 CYS HA H 1 4.63 0.01 . 1 . . . . . . . . 4811 1 15 . 1 1 7 7 CYS N N 15 113.21 0.01 . 1 . . . . . . . . 4811 1 16 . 1 1 8 8 GLU H H 1 7.75 0.01 . 1 . . . . . . . . 4811 1 17 . 1 1 8 8 GLU HA H 1 4.07 0.01 . 1 . . . . . . . . 4811 1 18 . 1 1 8 8 GLU N N 15 121.80 0.01 . 1 . . . . . . . . 4811 1 19 . 1 1 9 9 VAL H H 1 8.21 0.01 . 1 . . . . . . . . 4811 1 20 . 1 1 9 9 VAL HA H 1 3.09 0.01 . 1 . . . . . . . . 4811 1 21 . 1 1 9 9 VAL N N 15 120.79 0.01 . 1 . . . . . . . . 4811 1 22 . 1 1 10 10 PHE H H 1 8.04 0.01 . 1 . . . . . . . . 4811 1 23 . 1 1 10 10 PHE HA H 1 3.56 0.01 . 1 . . . . . . . . 4811 1 24 . 1 1 10 10 PHE N N 15 117.83 0.01 . 1 . . . . . . . . 4811 1 25 . 1 1 11 11 ARG H H 1 7.30 0.01 . 1 . . . . . . . . 4811 1 26 . 1 1 11 11 ARG HA H 1 4.11 0.01 . 1 . . . . . . . . 4811 1 27 . 1 1 11 11 ARG N N 15 114.74 0.01 . 1 . . . . . . . . 4811 1 28 . 1 1 12 12 GLU H H 1 8.55 0.01 . 1 . . . . . . . . 4811 1 29 . 1 1 12 12 GLU HA H 1 4.07 0.01 . 1 . . . . . . . . 4811 1 30 . 1 1 12 12 GLU N N 15 117.65 0.01 . 1 . . . . . . . . 4811 1 31 . 1 1 13 13 LEU H H 1 7.88 0.01 . 1 . . . . . . . . 4811 1 32 . 1 1 13 13 LEU HA H 1 4.20 0.01 . 1 . . . . . . . . 4811 1 33 . 1 1 13 13 LEU N N 15 116.33 0.01 . 1 . . . . . . . . 4811 1 34 . 1 1 14 14 LYS H H 1 6.94 0.01 . 1 . . . . . . . . 4811 1 35 . 1 1 14 14 LYS HA H 1 3.86 0.01 . 1 . . . . . . . . 4811 1 36 . 1 1 14 14 LYS N N 15 119.43 0.01 . 1 . . . . . . . . 4811 1 37 . 1 1 15 15 ASP H H 1 9.30 0.01 . 1 . . . . . . . . 4811 1 38 . 1 1 15 15 ASP HA H 1 4.50 0.01 . 1 . . . . . . . . 4811 1 39 . 1 1 15 15 ASP N N 15 118.66 0.01 . 1 . . . . . . . . 4811 1 40 . 1 1 16 16 LEU H H 1 8.36 0.01 . 1 . . . . . . . . 4811 1 41 . 1 1 16 16 LEU HA H 1 4.11 0.01 . 1 . . . . . . . . 4811 1 42 . 1 1 16 16 LEU N N 15 116.98 0.01 . 1 . . . . . . . . 4811 1 43 . 1 1 17 17 LYS H H 1 7.76 0.01 . 1 . . . . . . . . 4811 1 44 . 1 1 17 17 LYS HA H 1 3.64 0.01 . 1 . . . . . . . . 4811 1 45 . 1 1 17 17 LYS N N 15 122.35 0.01 . 1 . . . . . . . . 4811 1 46 . 1 1 18 18 GLY H H 1 8.67 0.01 . 1 . . . . . . . . 4811 1 47 . 1 1 18 18 GLY HA2 H 1 3.47 0.01 . 2 . . . . . . . . 4811 1 48 . 1 1 18 18 GLY HA3 H 1 4.20 0.01 . 2 . . . . . . . . 4811 1 49 . 1 1 18 18 GLY N N 15 118.42 0.01 . 1 . . . . . . . . 4811 1 50 . 1 1 19 19 TYR H H 1 8.37 0.01 . 1 . . . . . . . . 4811 1 51 . 1 1 19 19 TYR HA H 1 4.16 0.01 . 1 . . . . . . . . 4811 1 52 . 1 1 19 19 TYR N N 15 127.24 0.01 . 1 . . . . . . . . 4811 1 53 . 1 1 20 20 GLY H H 1 8.92 0.01 . 1 . . . . . . . . 4811 1 54 . 1 1 20 20 GLY N N 15 117.87 0.01 . 1 . . . . . . . . 4811 1 55 . 1 1 21 21 GLY H H 1 8.04 0.01 . 1 . . . . . . . . 4811 1 56 . 1 1 21 21 GLY HA2 H 1 3.64 0.01 . 2 . . . . . . . . 4811 1 57 . 1 1 21 21 GLY HA3 H 1 4.11 0.01 . 2 . . . . . . . . 4811 1 58 . 1 1 21 21 GLY N N 15 105.18 0.01 . 1 . . . . . . . . 4811 1 59 . 1 1 22 22 VAL H H 1 7.11 0.01 . 1 . . . . . . . . 4811 1 60 . 1 1 22 22 VAL HA H 1 3.73 0.01 . 1 . . . . . . . . 4811 1 61 . 1 1 22 22 VAL N N 15 122.79 0.01 . 1 . . . . . . . . 4811 1 62 . 1 1 23 23 SER H H 1 8.16 0.01 . 1 . . . . . . . . 4811 1 63 . 1 1 23 23 SER HA H 1 4.63 0.01 . 1 . . . . . . . . 4811 1 64 . 1 1 23 23 SER N N 15 122.55 0.01 . 1 . . . . . . . . 4811 1 65 . 1 1 24 24 LEU H H 1 9.65 0.01 . 1 . . . . . . . . 4811 1 66 . 1 1 24 24 LEU N N 15 120.05 0.01 . 1 . . . . . . . . 4811 1 67 . 1 1 26 26 GLU H H 1 7.03 0.01 . 1 . . . . . . . . 4811 1 68 . 1 1 26 26 GLU HA H 1 3.77 0.01 . 1 . . . . . . . . 4811 1 69 . 1 1 26 26 GLU N N 15 112.73 0.01 . 1 . . . . . . . . 4811 1 70 . 1 1 27 27 TRP H H 1 8.22 0.01 . 1 . . . . . . . . 4811 1 71 . 1 1 27 27 TRP HA H 1 4.59 0.01 . 1 . . . . . . . . 4811 1 72 . 1 1 27 27 TRP N N 15 123.46 0.01 . 1 . . . . . . . . 4811 1 73 . 1 1 28 28 VAL H H 1 8.91 0.01 . 1 . . . . . . . . 4811 1 74 . 1 1 28 28 VAL HA H 1 3.47 0.01 . 1 . . . . . . . . 4811 1 75 . 1 1 28 28 VAL N N 15 123.49 0.01 . 1 . . . . . . . . 4811 1 76 . 1 1 29 29 CYS H H 1 7.61 0.01 . 1 . . . . . . . . 4811 1 77 . 1 1 29 29 CYS N N 15 120.40 0.01 . 1 . . . . . . . . 4811 1 78 . 1 1 30 30 THR H H 1 8.40 0.01 . 1 . . . . . . . . 4811 1 79 . 1 1 30 30 THR N N 15 117.79 0.01 . 1 . . . . . . . . 4811 1 80 . 1 1 31 31 THR H H 1 8.81 0.01 . 1 . . . . . . . . 4811 1 81 . 1 1 31 31 THR N N 15 114.21 0.01 . 1 . . . . . . . . 4811 1 82 . 1 1 32 32 PHE H H 1 7.76 0.01 . 1 . . . . . . . . 4811 1 83 . 1 1 32 32 PHE N N 15 125.43 0.01 . 1 . . . . . . . . 4811 1 84 . 1 1 33 33 HIS H H 1 7.55 0.01 . 1 . . . . . . . . 4811 1 85 . 1 1 33 33 HIS HA H 1 4.07 0.01 . 1 . . . . . . . . 4811 1 86 . 1 1 33 33 HIS N N 15 116.79 0.01 . 1 . . . . . . . . 4811 1 87 . 1 1 34 34 THR H H 1 7.85 0.01 . 1 . . . . . . . . 4811 1 88 . 1 1 34 34 THR HA H 1 4.16 0.01 . 1 . . . . . . . . 4811 1 89 . 1 1 34 34 THR N N 15 116.07 0.01 . 1 . . . . . . . . 4811 1 90 . 1 1 35 35 SER H H 1 8.24 0.01 . 1 . . . . . . . . 4811 1 91 . 1 1 35 35 SER HA H 1 4.59 0.01 . 1 . . . . . . . . 4811 1 92 . 1 1 35 35 SER N N 15 111.10 0.01 . 1 . . . . . . . . 4811 1 93 . 1 1 36 36 GLY H H 1 7.99 0.01 . 1 . . . . . . . . 4811 1 94 . 1 1 36 36 GLY HA2 H 1 3.56 0.01 . 2 . . . . . . . . 4811 1 95 . 1 1 36 36 GLY HA3 H 1 3.17 0.01 . 2 . . . . . . . . 4811 1 96 . 1 1 36 36 GLY N N 15 116.43 0.01 . 1 . . . . . . . . 4811 1 97 . 1 1 37 37 TYR H H 1 7.02 0.01 . 1 . . . . . . . . 4811 1 98 . 1 1 37 37 TYR HA H 1 3.90 0.01 . 1 . . . . . . . . 4811 1 99 . 1 1 37 37 TYR N N 15 105.87 0.01 . 1 . . . . . . . . 4811 1 100 . 1 1 38 38 ASP H H 1 7.19 0.01 . 1 . . . . . . . . 4811 1 101 . 1 1 38 38 ASP HA H 1 4.84 0.01 . 1 . . . . . . . . 4811 1 102 . 1 1 38 38 ASP N N 15 118.64 0.01 . 1 . . . . . . . . 4811 1 103 . 1 1 39 39 THR H H 1 7.76 0.01 . 1 . . . . . . . . 4811 1 104 . 1 1 39 39 THR HA H 1 3.98 0.01 . 1 . . . . . . . . 4811 1 105 . 1 1 39 39 THR N N 15 115.27 0.01 . 1 . . . . . . . . 4811 1 106 . 1 1 40 40 GLU H H 1 8.26 0.01 . 1 . . . . . . . . 4811 1 107 . 1 1 40 40 GLU HA H 1 4.59 0.01 . 1 . . . . . . . . 4811 1 108 . 1 1 40 40 GLU N N 15 115.68 0.01 . 1 . . . . . . . . 4811 1 109 . 1 1 41 41 ALA H H 1 6.88 0.01 . 1 . . . . . . . . 4811 1 110 . 1 1 41 41 ALA HA H 1 3.94 0.01 . 1 . . . . . . . . 4811 1 111 . 1 1 41 41 ALA N N 15 122.59 0.01 . 1 . . . . . . . . 4811 1 112 . 1 1 42 42 ILE H H 1 8.06 0.01 . 1 . . . . . . . . 4811 1 113 . 1 1 42 42 ILE HA H 1 4.24 0.01 . 1 . . . . . . . . 4811 1 114 . 1 1 42 42 ILE N N 15 121.61 0.01 . 1 . . . . . . . . 4811 1 115 . 1 1 43 43 VAL H H 1 8.63 0.01 . 1 . . . . . . . . 4811 1 116 . 1 1 43 43 VAL HA H 1 4.24 0.01 . 1 . . . . . . . . 4811 1 117 . 1 1 43 43 VAL N N 15 128.43 0.01 . 1 . . . . . . . . 4811 1 118 . 1 1 44 44 GLN H H 1 8.83 0.01 . 1 . . . . . . . . 4811 1 119 . 1 1 44 44 GLN HA H 1 4.76 0.01 . 1 . . . . . . . . 4811 1 120 . 1 1 44 44 GLN N N 15 127.27 0.01 . 1 . . . . . . . . 4811 1 121 . 1 1 45 45 ASN H H 1 8.83 0.01 . 1 . . . . . . . . 4811 1 122 . 1 1 45 45 ASN HA H 1 5.01 0.01 . 1 . . . . . . . . 4811 1 123 . 1 1 45 45 ASN N N 15 124.35 0.01 . 1 . . . . . . . . 4811 1 124 . 1 1 47 47 ASP H H 1 8.62 0.01 . 1 . . . . . . . . 4811 1 125 . 1 1 47 47 ASP N N 15 117.79 0.01 . 1 . . . . . . . . 4811 1 126 . 1 1 48 48 SER H H 1 7.82 0.01 . 1 . . . . . . . . 4811 1 127 . 1 1 48 48 SER HA H 1 4.89 0.01 . 1 . . . . . . . . 4811 1 128 . 1 1 48 48 SER N N 15 113.52 0.01 . 1 . . . . . . . . 4811 1 129 . 1 1 49 49 THR H H 1 8.58 0.01 . 1 . . . . . . . . 4811 1 130 . 1 1 49 49 THR HA H 1 5.01 0.01 . 1 . . . . . . . . 4811 1 131 . 1 1 49 49 THR N N 15 118.62 0.01 . 1 . . . . . . . . 4811 1 132 . 1 1 50 50 GLU H H 1 8.87 0.01 . 1 . . . . . . . . 4811 1 133 . 1 1 50 50 GLU HA H 1 4.63 0.01 . 1 . . . . . . . . 4811 1 134 . 1 1 50 50 GLU N N 15 124.83 0.01 . 1 . . . . . . . . 4811 1 135 . 1 1 51 51 TYR H H 1 8.42 0.01 . 1 . . . . . . . . 4811 1 136 . 1 1 51 51 TYR N N 15 117.62 0.01 . 1 . . . . . . . . 4811 1 137 . 1 1 52 52 GLY H H 1 9.56 0.01 . 1 . . . . . . . . 4811 1 138 . 1 1 52 52 GLY N N 15 110.81 0.01 . 1 . . . . . . . . 4811 1 139 . 1 1 53 53 LEU H H 1 10.44 0.01 . 1 . . . . . . . . 4811 1 140 . 1 1 53 53 LEU N N 15 123.65 0.01 . 1 . . . . . . . . 4811 1 141 . 1 1 54 54 PHE H H 1 9.56 0.01 . 1 . . . . . . . . 4811 1 142 . 1 1 54 54 PHE N N 15 110.81 0.01 . 1 . . . . . . . . 4811 1 143 . 1 1 55 55 GLN H H 1 8.07 0.01 . 1 . . . . . . . . 4811 1 144 . 1 1 55 55 GLN HA H 1 3.64 0.01 . 1 . . . . . . . . 4811 1 145 . 1 1 55 55 GLN N N 15 116.84 0.01 . 1 . . . . . . . . 4811 1 146 . 1 1 56 56 ILE H H 1 8.22 0.01 . 1 . . . . . . . . 4811 1 147 . 1 1 56 56 ILE HA H 1 3.64 0.01 . 1 . . . . . . . . 4811 1 148 . 1 1 56 56 ILE N N 15 125.03 0.01 . 1 . . . . . . . . 4811 1 149 . 1 1 57 57 ASN H H 1 7.47 0.01 . 1 . . . . . . . . 4811 1 150 . 1 1 57 57 ASN HA H 1 5.87 0.01 . 1 . . . . . . . . 4811 1 151 . 1 1 57 57 ASN N N 15 125.47 0.01 . 1 . . . . . . . . 4811 1 152 . 1 1 58 58 ASN H H 1 8.48 0.01 . 1 . . . . . . . . 4811 1 153 . 1 1 58 58 ASN HA H 1 5.35 0.01 . 1 . . . . . . . . 4811 1 154 . 1 1 58 58 ASN N N 15 118.42 0.01 . 1 . . . . . . . . 4811 1 155 . 1 1 59 59 LYS H H 1 8.84 0.01 . 1 . . . . . . . . 4811 1 156 . 1 1 59 59 LYS HA H 1 4.33 0.01 . 1 . . . . . . . . 4811 1 157 . 1 1 59 59 LYS N N 15 119.76 0.01 . 1 . . . . . . . . 4811 1 158 . 1 1 60 60 ILE H H 1 7.74 0.01 . 1 . . . . . . . . 4811 1 159 . 1 1 60 60 ILE HA H 1 4.24 0.01 . 1 . . . . . . . . 4811 1 160 . 1 1 60 60 ILE N N 15 112.29 0.01 . 1 . . . . . . . . 4811 1 161 . 1 1 61 61 TRP H H 1 6.53 0.01 . 1 . . . . . . . . 4811 1 162 . 1 1 61 61 TRP HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 163 . 1 1 61 61 TRP N N 15 118.30 0.01 . 1 . . . . . . . . 4811 1 164 . 1 1 62 62 CYS H H 1 8.18 0.01 . 1 . . . . . . . . 4811 1 165 . 1 1 62 62 CYS HA H 1 5.87 0.01 . 1 . . . . . . . . 4811 1 166 . 1 1 62 62 CYS N N 15 112.81 0.01 . 1 . . . . . . . . 4811 1 167 . 1 1 63 63 LYS H H 1 8.29 0.01 . 1 . . . . . . . . 4811 1 168 . 1 1 63 63 LYS HA H 1 4.97 0.01 . 1 . . . . . . . . 4811 1 169 . 1 1 63 63 LYS N N 15 122.78 0.01 . 1 . . . . . . . . 4811 1 170 . 1 1 64 64 ASN H H 1 8.67 0.01 . 1 . . . . . . . . 4811 1 171 . 1 1 64 64 ASN N N 15 128.31 0.01 . 1 . . . . . . . . 4811 1 172 . 1 1 65 65 ASP H H 1 8.21 0.01 . 1 . . . . . . . . 4811 1 173 . 1 1 65 65 ASP HA H 1 4.37 0.01 . 1 . . . . . . . . 4811 1 174 . 1 1 65 65 ASP N N 15 114.65 0.01 . 1 . . . . . . . . 4811 1 175 . 1 1 66 66 GLN H H 1 7.98 0.01 . 1 . . . . . . . . 4811 1 176 . 1 1 66 66 GLN HA H 1 4.16 0.01 . 1 . . . . . . . . 4811 1 177 . 1 1 66 66 GLN N N 15 119.03 0.01 . 1 . . . . . . . . 4811 1 178 . 1 1 67 67 ASP H H 1 7.88 0.01 . 1 . . . . . . . . 4811 1 179 . 1 1 67 67 ASP HA H 1 5.36 0.01 . 1 . . . . . . . . 4811 1 180 . 1 1 67 67 ASP N N 15 113.63 0.01 . 1 . . . . . . . . 4811 1 181 . 1 1 69 69 HIS H H 1 7.72 0.01 . 1 . . . . . . . . 4811 1 182 . 1 1 69 69 HIS HA H 1 3.34 0.01 . 1 . . . . . . . . 4811 1 183 . 1 1 69 69 HIS N N 15 115.95 0.01 . 1 . . . . . . . . 4811 1 184 . 1 1 70 70 SER H H 1 6.99 0.01 . 1 . . . . . . . . 4811 1 185 . 1 1 70 70 SER HA H 1 4.37 0.01 . 1 . . . . . . . . 4811 1 186 . 1 1 70 70 SER N N 15 113.09 0.01 . 1 . . . . . . . . 4811 1 187 . 1 1 71 71 SER H H 1 8.15 0.01 . 1 . . . . . . . . 4811 1 188 . 1 1 71 71 SER N N 15 122.07 0.01 . 1 . . . . . . . . 4811 1 189 . 1 1 72 72 ASN H H 1 8.02 0.01 . 1 . . . . . . . . 4811 1 190 . 1 1 72 72 ASN HA H 1 3.60 0.01 . 1 . . . . . . . . 4811 1 191 . 1 1 72 72 ASN N N 15 116.96 0.01 . 1 . . . . . . . . 4811 1 192 . 1 1 73 73 ILE H H 1 8.85 0.01 . 1 . . . . . . . . 4811 1 193 . 1 1 73 73 ILE HA H 1 3.60 0.01 . 1 . . . . . . . . 4811 1 194 . 1 1 73 73 ILE N N 15 120.38 0.01 . 1 . . . . . . . . 4811 1 195 . 1 1 74 74 CYS H H 1 9.62 0.01 . 1 . . . . . . . . 4811 1 196 . 1 1 74 74 CYS HA H 1 4.24 0.01 . 1 . . . . . . . . 4811 1 197 . 1 1 74 74 CYS N N 15 113.38 0.01 . 1 . . . . . . . . 4811 1 198 . 1 1 75 75 ASN H H 1 8.08 0.01 . 1 . . . . . . . . 4811 1 199 . 1 1 75 75 ASN HA H 1 4.16 0.01 . 1 . . . . . . . . 4811 1 200 . 1 1 75 75 ASN N N 15 121.12 0.01 . 1 . . . . . . . . 4811 1 201 . 1 1 76 76 ILE H H 1 9.32 0.01 . 1 . . . . . . . . 4811 1 202 . 1 1 76 76 ILE HA H 1 4.33 0.01 . 1 . . . . . . . . 4811 1 203 . 1 1 76 76 ILE N N 15 120.78 0.01 . 1 . . . . . . . . 4811 1 204 . 1 1 77 77 SER H H 1 7.86 0.01 . 1 . . . . . . . . 4811 1 205 . 1 1 77 77 SER HA H 1 4.97 0.01 . 1 . . . . . . . . 4811 1 206 . 1 1 77 77 SER N N 15 120.55 0.01 . 1 . . . . . . . . 4811 1 207 . 1 1 78 78 CYS H H 1 8.58 0.01 . 1 . . . . . . . . 4811 1 208 . 1 1 78 78 CYS HA H 1 4.97 0.01 . 1 . . . . . . . . 4811 1 209 . 1 1 78 78 CYS N N 15 124.74 0.01 . 1 . . . . . . . . 4811 1 210 . 1 1 79 79 ASP H H 1 8.13 0.01 . 1 . . . . . . . . 4811 1 211 . 1 1 79 79 ASP HA H 1 3.99 0.01 . 1 . . . . . . . . 4811 1 212 . 1 1 79 79 ASP N N 15 113.83 0.01 . 1 . . . . . . . . 4811 1 213 . 1 1 80 80 LYS H H 1 7.75 0.01 . 1 . . . . . . . . 4811 1 214 . 1 1 80 80 LYS HA H 1 3.99 0.01 . 1 . . . . . . . . 4811 1 215 . 1 1 80 80 LYS N N 15 121.38 0.01 . 1 . . . . . . . . 4811 1 216 . 1 1 81 81 PHE H H 1 7.56 0.01 . 1 . . . . . . . . 4811 1 217 . 1 1 81 81 PHE HA H 1 5.31 0.01 . 1 . . . . . . . . 4811 1 218 . 1 1 81 81 PHE N N 15 116.34 0.01 . 1 . . . . . . . . 4811 1 219 . 1 1 82 82 LYS H H 1 7.20 0.01 . 1 . . . . . . . . 4811 1 220 . 1 1 82 82 LYS N N 15 114.50 0.01 . 1 . . . . . . . . 4811 1 221 . 1 1 83 83 ASP H H 1 7.81 0.01 . 1 . . . . . . . . 4811 1 222 . 1 1 83 83 ASP HA H 1 4.80 0.01 . 1 . . . . . . . . 4811 1 223 . 1 1 83 83 ASP N N 15 120.48 0.01 . 1 . . . . . . . . 4811 1 224 . 1 1 84 84 ASP H H 1 8.40 0.01 . 1 . . . . . . . . 4811 1 225 . 1 1 84 84 ASP HA H 1 4.41 0.01 . 1 . . . . . . . . 4811 1 226 . 1 1 84 84 ASP N N 15 116.46 0.01 . 1 . . . . . . . . 4811 1 227 . 1 1 85 85 ASP H H 1 8.12 0.01 . 1 . . . . . . . . 4811 1 228 . 1 1 85 85 ASP HA H 1 4.89 0.01 . 1 . . . . . . . . 4811 1 229 . 1 1 85 85 ASP N N 15 118.95 0.01 . 1 . . . . . . . . 4811 1 230 . 1 1 86 86 LEU H H 1 8.70 0.01 . 1 . . . . . . . . 4811 1 231 . 1 1 86 86 LEU N N 15 124.79 0.01 . 1 . . . . . . . . 4811 1 232 . 1 1 87 87 THR H H 1 8.40 0.01 . 1 . . . . . . . . 4811 1 233 . 1 1 87 87 THR HA H 1 3.69 0.01 . 1 . . . . . . . . 4811 1 234 . 1 1 87 87 THR N N 15 115.41 0.01 . 1 . . . . . . . . 4811 1 235 . 1 1 89 89 ASP H H 1 9.44 0.01 . 1 . . . . . . . . 4811 1 236 . 1 1 89 89 ASP HA H 1 3.81 0.01 . 1 . . . . . . . . 4811 1 237 . 1 1 89 89 ASP N N 15 119.67 0.01 . 1 . . . . . . . . 4811 1 238 . 1 1 90 90 ILE H H 1 8.49 0.01 . 1 . . . . . . . . 4811 1 239 . 1 1 90 90 ILE HA H 1 2.79 0.01 . 1 . . . . . . . . 4811 1 240 . 1 1 90 90 ILE N N 15 116.84 0.01 . 1 . . . . . . . . 4811 1 241 . 1 1 91 91 VAL H H 1 7.65 0.01 . 1 . . . . . . . . 4811 1 242 . 1 1 91 91 VAL HA H 1 3.34 0.01 . 1 . . . . . . . . 4811 1 243 . 1 1 91 91 VAL N N 15 118.65 0.01 . 1 . . . . . . . . 4811 1 244 . 1 1 92 92 CYS H H 1 7.66 0.01 . 1 . . . . . . . . 4811 1 245 . 1 1 92 92 CYS N N 15 117.20 0.01 . 1 . . . . . . . . 4811 1 246 . 1 1 93 93 VAL H H 1 8.96 0.01 . 1 . . . . . . . . 4811 1 247 . 1 1 93 93 VAL HA H 1 3.04 0.01 . 1 . . . . . . . . 4811 1 248 . 1 1 93 93 VAL N N 15 121.78 0.01 . 1 . . . . . . . . 4811 1 249 . 1 1 94 94 LYS H H 1 7.75 0.01 . 1 . . . . . . . . 4811 1 250 . 1 1 94 94 LYS HA H 1 3.47 0.01 . 1 . . . . . . . . 4811 1 251 . 1 1 94 94 LYS N N 15 117.17 0.01 . 1 . . . . . . . . 4811 1 252 . 1 1 95 95 LYS H H 1 7.05 0.01 . 1 . . . . . . . . 4811 1 253 . 1 1 95 95 LYS HA H 1 4.11 0.01 . 1 . . . . . . . . 4811 1 254 . 1 1 95 95 LYS N N 15 117.59 0.01 . 1 . . . . . . . . 4811 1 255 . 1 1 96 96 ILE H H 1 8.15 0.01 . 1 . . . . . . . . 4811 1 256 . 1 1 96 96 ILE HA H 1 3.04 0.01 . 1 . . . . . . . . 4811 1 257 . 1 1 96 96 ILE N N 15 121.79 0.01 . 1 . . . . . . . . 4811 1 258 . 1 1 97 97 LEU H H 1 9.17 0.01 . 1 . . . . . . . . 4811 1 259 . 1 1 97 97 LEU HA H 1 3.77 0.01 . 1 . . . . . . . . 4811 1 260 . 1 1 97 97 LEU N N 15 121.48 0.01 . 1 . . . . . . . . 4811 1 261 . 1 1 98 98 ASP H H 1 8.47 0.01 . 1 . . . . . . . . 4811 1 262 . 1 1 98 98 ASP HA H 1 4.41 0.01 . 1 . . . . . . . . 4811 1 263 . 1 1 98 98 ASP N N 15 118.24 0.01 . 1 . . . . . . . . 4811 1 264 . 1 1 99 99 LYS H H 1 7.99 0.01 . 1 . . . . . . . . 4811 1 265 . 1 1 99 99 LYS HA H 1 4.50 0.01 . 1 . . . . . . . . 4811 1 266 . 1 1 99 99 LYS N N 15 118.31 0.01 . 1 . . . . . . . . 4811 1 267 . 1 1 100 100 VAL H H 1 8.94 0.01 . 1 . . . . . . . . 4811 1 268 . 1 1 100 100 VAL HA H 1 4.50 0.01 . 1 . . . . . . . . 4811 1 269 . 1 1 100 100 VAL N N 15 114.45 0.01 . 1 . . . . . . . . 4811 1 270 . 1 1 101 101 GLY H H 1 8.24 0.01 . 1 . . . . . . . . 4811 1 271 . 1 1 101 101 GLY HA2 H 1 4.67 0.01 . 2 . . . . . . . . 4811 1 272 . 1 1 101 101 GLY HA3 H 1 4.24 0.01 . 2 . . . . . . . . 4811 1 273 . 1 1 101 101 GLY N N 15 110.28 0.01 . 1 . . . . . . . . 4811 1 274 . 1 1 102 102 ILE H H 1 8.33 0.01 . 1 . . . . . . . . 4811 1 275 . 1 1 102 102 ILE HA H 1 4.37 0.01 . 1 . . . . . . . . 4811 1 276 . 1 1 102 102 ILE N N 15 117.37 0.01 . 1 . . . . . . . . 4811 1 277 . 1 1 103 103 ASN H H 1 8.28 0.01 . 1 . . . . . . . . 4811 1 278 . 1 1 103 103 ASN HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 279 . 1 1 103 103 ASN N N 15 116.20 0.01 . 1 . . . . . . . . 4811 1 280 . 1 1 104 104 TYR H H 1 7.53 0.01 . 1 . . . . . . . . 4811 1 281 . 1 1 104 104 TYR HA H 1 3.81 0.01 . 1 . . . . . . . . 4811 1 282 . 1 1 104 104 TYR N N 15 120.16 0.01 . 1 . . . . . . . . 4811 1 283 . 1 1 105 105 TRP H H 1 8.27 0.01 . 1 . . . . . . . . 4811 1 284 . 1 1 105 105 TRP HA H 1 4.33 0.01 . 1 . . . . . . . . 4811 1 285 . 1 1 105 105 TRP N N 15 117.56 0.01 . 1 . . . . . . . . 4811 1 286 . 1 1 107 107 ALA H H 1 8.67 0.01 . 1 . . . . . . . . 4811 1 287 . 1 1 107 107 ALA HA H 1 4.03 0.01 . 1 . . . . . . . . 4811 1 288 . 1 1 107 107 ALA N N 15 115.88 0.01 . 1 . . . . . . . . 4811 1 289 . 1 1 108 108 HIS H H 1 7.77 0.01 . 1 . . . . . . . . 4811 1 290 . 1 1 108 108 HIS HA H 1 4.03 0.01 . 1 . . . . . . . . 4811 1 291 . 1 1 108 108 HIS N N 15 115.87 0.01 . 1 . . . . . . . . 4811 1 292 . 1 1 109 109 LYS H H 1 8.56 0.01 . 1 . . . . . . . . 4811 1 293 . 1 1 109 109 LYS N N 15 118.49 0.01 . 1 . . . . . . . . 4811 1 294 . 1 1 111 111 LEU H H 1 7.82 0.01 . 1 . . . . . . . . 4811 1 295 . 1 1 111 111 LEU HA H 1 4.59 0.01 . 1 . . . . . . . . 4811 1 296 . 1 1 111 111 LEU N N 15 113.93 0.01 . 1 . . . . . . . . 4811 1 297 . 1 1 112 112 CYS H H 1 7.42 0.01 . 1 . . . . . . . . 4811 1 298 . 1 1 112 112 CYS HA H 1 5.10 0.01 . 1 . . . . . . . . 4811 1 299 . 1 1 112 112 CYS N N 15 117.05 0.01 . 1 . . . . . . . . 4811 1 300 . 1 1 113 113 SER H H 1 8.11 0.01 . 1 . . . . . . . . 4811 1 301 . 1 1 113 113 SER HA H 1 4.46 0.01 . 1 . . . . . . . . 4811 1 302 . 1 1 113 113 SER N N 15 111.05 0.01 . 1 . . . . . . . . 4811 1 303 . 1 1 114 114 GLU H H 1 7.77 0.01 . 1 . . . . . . . . 4811 1 304 . 1 1 114 114 GLU HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 305 . 1 1 114 114 GLU N N 15 118.49 0.01 . 1 . . . . . . . . 4811 1 306 . 1 1 115 115 LYS H H 1 8.82 0.01 . 1 . . . . . . . . 4811 1 307 . 1 1 115 115 LYS HA H 1 4.11 0.01 . 1 . . . . . . . . 4811 1 308 . 1 1 115 115 LYS N N 15 118.60 0.01 . 1 . . . . . . . . 4811 1 309 . 1 1 116 116 LEU H H 1 8.56 0.01 . 1 . . . . . . . . 4811 1 310 . 1 1 116 116 LEU HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 311 . 1 1 116 116 LEU N N 15 119.63 0.01 . 1 . . . . . . . . 4811 1 312 . 1 1 117 117 ASP H H 1 8.40 0.01 . 1 . . . . . . . . 4811 1 313 . 1 1 117 117 ASP HA H 1 4.20 0.01 . 1 . . . . . . . . 4811 1 314 . 1 1 117 117 ASP N N 15 117.79 0.01 . 1 . . . . . . . . 4811 1 315 . 1 1 118 118 GLN H H 1 8.11 0.01 . 1 . . . . . . . . 4811 1 316 . 1 1 118 118 GLN HA H 1 4.03 0.01 . 1 . . . . . . . . 4811 1 317 . 1 1 118 118 GLN N N 15 115.96 0.01 . 1 . . . . . . . . 4811 1 318 . 1 1 119 119 TRP H H 1 7.86 0.01 . 1 . . . . . . . . 4811 1 319 . 1 1 119 119 TRP HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 320 . 1 1 119 119 TRP N N 15 121.53 0.01 . 1 . . . . . . . . 4811 1 321 . 1 1 120 120 LEU H H 1 6.97 0.01 . 1 . . . . . . . . 4811 1 322 . 1 1 120 120 LEU HA H 1 4.24 0.01 . 1 . . . . . . . . 4811 1 323 . 1 1 120 120 LEU N N 15 115.22 0.01 . 1 . . . . . . . . 4811 1 324 . 1 1 121 121 CYS H H 1 7.08 0.01 . 1 . . . . . . . . 4811 1 325 . 1 1 121 121 CYS HA H 1 4.24 0.01 . 1 . . . . . . . . 4811 1 326 . 1 1 121 121 CYS N N 15 118.75 0.01 . 1 . . . . . . . . 4811 1 327 . 1 1 123 123 LYS H H 1 8.12 0.01 . 1 . . . . . . . . 4811 1 328 . 1 1 123 123 LYS HA H 1 4.29 0.01 . 1 . . . . . . . . 4811 1 329 . 1 1 123 123 LYS N N 15 121.59 0.01 . 1 . . . . . . . . 4811 1 330 . 1 1 124 124 LEU H H 1 7.86 0.01 . 1 . . . . . . . . 4811 1 331 . 1 1 124 124 LEU HA H 1 4.16 0.01 . 1 . . . . . . . . 4811 1 332 . 1 1 124 124 LEU N N 15 129.73 0.01 . 1 . . . . . . . . 4811 1 stop_ save_