################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5396 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 DQF-COSY . . . 5396 1 2 TOCSY . . . 5396 1 3 NOESY . . . 5396 1 4 '1H-15N HSQC' . . . 5396 1 5 '1H-15N NOESY-HSQC' . . . 5396 1 6 '1H-15N TOCSY-HSQC' . . . 5396 1 7 HNHA . . . 5396 1 8 HNHB . . . 5396 1 9 '15N-rejected NOESY' . . . 5396 1 10 'J-modulated 1H-15N HSQC' . . . 5396 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 THR HA H 1 4.107 0.004 . 1 . . . . . . . . 5396 1 2 . 1 1 1 1 THR HB H 1 4.450 0.000 . 1 . . . . . . . . 5396 1 3 . 1 1 1 1 THR HG21 H 1 1.227 0.001 . 1 . . . . . . . . 5396 1 4 . 1 1 1 1 THR HG22 H 1 1.227 0.001 . 1 . . . . . . . . 5396 1 5 . 1 1 1 1 THR HG23 H 1 1.227 0.001 . 1 . . . . . . . . 5396 1 6 . 1 1 2 2 ALA N N 15 132.042 0.038 . 1 . . . . . . . . 5396 1 7 . 1 1 2 2 ALA H H 1 8.675 0.004 . 1 . . . . . . . . 5396 1 8 . 1 1 2 2 ALA HA H 1 5.998 0.001 . 1 . . . . . . . . 5396 1 9 . 1 1 2 2 ALA HB1 H 1 1.529 0.001 . 1 . . . . . . . . 5396 1 10 . 1 1 2 2 ALA HB2 H 1 1.529 0.001 . 1 . . . . . . . . 5396 1 11 . 1 1 2 2 ALA HB3 H 1 1.529 0.001 . 1 . . . . . . . . 5396 1 12 . 1 1 3 3 PHE N N 15 120.878 0.054 . 1 . . . . . . . . 5396 1 13 . 1 1 3 3 PHE H H 1 8.837 0.002 . 1 . . . . . . . . 5396 1 14 . 1 1 3 3 PHE HA H 1 5.894 0.002 . 1 . . . . . . . . 5396 1 15 . 1 1 3 3 PHE HB3 H 1 3.262 0.002 . 1 . . . . . . . . 5396 1 16 . 1 1 3 3 PHE HB2 H 1 3.497 0.002 . 1 . . . . . . . . 5396 1 17 . 1 1 3 3 PHE HD1 H 1 6.747 0.001 . 3 . . . . . . . . 5396 1 18 . 1 1 3 3 PHE HE1 H 1 7.031 0.001 . 3 . . . . . . . . 5396 1 19 . 1 1 3 3 PHE HZ H 1 7.538 0.001 . 1 . . . . . . . . 5396 1 20 . 1 1 4 4 LEU N N 15 125.468 0.043 . 1 . . . . . . . . 5396 1 21 . 1 1 4 4 LEU H H 1 8.552 0.003 . 1 . . . . . . . . 5396 1 22 . 1 1 4 4 LEU HA H 1 6.218 0.001 . 1 . . . . . . . . 5396 1 23 . 1 1 4 4 LEU HB3 H 1 2.128 0.003 . 1 . . . . . . . . 5396 1 24 . 1 1 4 4 LEU HB2 H 1 1.455 0.000 . 1 . . . . . . . . 5396 1 25 . 1 1 4 4 LEU HG H 1 2.489 0.005 . 1 . . . . . . . . 5396 1 26 . 1 1 4 4 LEU HD11 H 1 1.193 0.001 . 1 . . . . . . . . 5396 1 27 . 1 1 4 4 LEU HD12 H 1 1.193 0.001 . 1 . . . . . . . . 5396 1 28 . 1 1 4 4 LEU HD13 H 1 1.193 0.001 . 1 . . . . . . . . 5396 1 29 . 1 1 4 4 LEU HD21 H 1 0.808 0.003 . 1 . . . . . . . . 5396 1 30 . 1 1 4 4 LEU HD22 H 1 0.808 0.003 . 1 . . . . . . . . 5396 1 31 . 1 1 4 4 LEU HD23 H 1 0.808 0.003 . 1 . . . . . . . . 5396 1 32 . 1 1 5 5 TRP N N 15 127.417 0.008 . 1 . . . . . . . . 5396 1 33 . 1 1 5 5 TRP H H 1 9.211 0.006 . 1 . . . . . . . . 5396 1 34 . 1 1 5 5 TRP HA H 1 5.800 0.003 . 1 . . . . . . . . 5396 1 35 . 1 1 5 5 TRP HB2 H 1 3.352 0.002 . 2 . . . . . . . . 5396 1 36 . 1 1 5 5 TRP HB3 H 1 3.480 0.002 . 2 . . . . . . . . 5396 1 37 . 1 1 5 5 TRP HE1 H 1 10.940 0.000 . 1 . . . . . . . . 5396 1 38 . 1 1 5 5 TRP HD1 H 1 6.882 0.000 . 1 . . . . . . . . 5396 1 39 . 1 1 5 5 TRP HE3 H 1 7.169 0.001 . 1 . . . . . . . . 5396 1 40 . 1 1 5 5 TRP HZ3 H 1 6.688 0.001 . 1 . . . . . . . . 5396 1 41 . 1 1 5 5 TRP HH2 H 1 6.591 0.004 . 1 . . . . . . . . 5396 1 42 . 1 1 5 5 TRP HZ2 H 1 7.338 0.001 . 1 . . . . . . . . 5396 1 43 . 1 1 6 6 ALA N N 15 124.778 0.043 . 1 . . . . . . . . 5396 1 44 . 1 1 6 6 ALA H H 1 10.749 0.002 . 1 . . . . . . . . 5396 1 45 . 1 1 6 6 ALA HA H 1 5.410 0.002 . 1 . . . . . . . . 5396 1 46 . 1 1 6 6 ALA HB1 H 1 1.514 0.001 . 1 . . . . . . . . 5396 1 47 . 1 1 6 6 ALA HB2 H 1 1.514 0.001 . 1 . . . . . . . . 5396 1 48 . 1 1 6 6 ALA HB3 H 1 1.514 0.001 . 1 . . . . . . . . 5396 1 49 . 1 1 7 7 GLN N N 15 114.431 0.029 . 1 . . . . . . . . 5396 1 50 . 1 1 7 7 GLN H H 1 9.172 0.003 . 1 . . . . . . . . 5396 1 51 . 1 1 7 7 GLN HA H 1 6.260 0.001 . 1 . . . . . . . . 5396 1 52 . 1 1 7 7 GLN HB3 H 1 1.968 0.000 . 1 . . . . . . . . 5396 1 53 . 1 1 7 7 GLN HB2 H 1 2.429 0.000 . 1 . . . . . . . . 5396 1 54 . 1 1 7 7 GLN HG2 H 1 2.326 0.000 . 2 . . . . . . . . 5396 1 55 . 1 1 7 7 GLN HG3 H 1 2.107 0.000 . 2 . . . . . . . . 5396 1 56 . 1 1 7 7 GLN HE21 H 1 6.833 0.002 . 2 . . . . . . . . 5396 1 57 . 1 1 7 7 GLN HE22 H 1 7.356 0.002 . 2 . . . . . . . . 5396 1 58 . 1 1 7 7 GLN NE2 N 15 110.965 0.027 . 1 . . . . . . . . 5396 1 59 . 1 1 8 8 ASP N N 15 120.147 0.020 . 1 . . . . . . . . 5396 1 60 . 1 1 8 8 ASP H H 1 8.383 0.002 . 1 . . . . . . . . 5396 1 61 . 1 1 8 8 ASP HA H 1 4.703 0.000 . 1 . . . . . . . . 5396 1 62 . 1 1 8 8 ASP HB2 H 1 4.211 0.000 . 1 . . . . . . . . 5396 1 63 . 1 1 8 8 ASP HB3 H 1 2.878 0.000 . 1 . . . . . . . . 5396 1 64 . 1 1 9 9 ARG N N 15 115.258 0.009 . 1 . . . . . . . . 5396 1 65 . 1 1 9 9 ARG H H 1 7.690 0.002 . 1 . . . . . . . . 5396 1 66 . 1 1 9 9 ARG HA H 1 4.182 0.000 . 1 . . . . . . . . 5396 1 67 . 1 1 9 9 ARG HB3 H 1 1.829 0.006 . 1 . . . . . . . . 5396 1 68 . 1 1 9 9 ARG HB2 H 1 1.593 0.013 . 1 . . . . . . . . 5396 1 69 . 1 1 9 9 ARG HG2 H 1 1.481 0.001 . 2 . . . . . . . . 5396 1 70 . 1 1 9 9 ARG HG3 H 1 1.861 0.000 . 2 . . . . . . . . 5396 1 71 . 1 1 9 9 ARG HD2 H 1 3.138 0.001 . 2 . . . . . . . . 5396 1 72 . 1 1 9 9 ARG HD3 H 1 3.144 0.001 . 2 . . . . . . . . 5396 1 73 . 1 1 9 9 ARG HE H 1 7.246 0.000 . 1 . . . . . . . . 5396 1 74 . 1 1 9 9 ARG NE N 15 120.138 0.017 . 1 . . . . . . . . 5396 1 75 . 1 1 10 10 ASP N N 15 118.794 0.016 . 1 . . . . . . . . 5396 1 76 . 1 1 10 10 ASP H H 1 8.419 0.005 . 1 . . . . . . . . 5396 1 77 . 1 1 10 10 ASP HA H 1 5.040 0.005 . 1 . . . . . . . . 5396 1 78 . 1 1 10 10 ASP HB2 H 1 2.688 0.003 . 1 . . . . . . . . 5396 1 79 . 1 1 10 10 ASP HB3 H 1 3.002 0.005 . 1 . . . . . . . . 5396 1 80 . 1 1 11 11 GLY N N 15 107.477 0.028 . 1 . . . . . . . . 5396 1 81 . 1 1 11 11 GLY H H 1 7.962 0.001 . 1 . . . . . . . . 5396 1 82 . 1 1 11 11 GLY HA2 H 1 4.601 0.005 . 2 . . . . . . . . 5396 1 83 . 1 1 11 11 GLY HA3 H 1 3.500 0.008 . 2 . . . . . . . . 5396 1 84 . 1 1 12 12 LEU N N 15 125.799 0.007 . 1 . . . . . . . . 5396 1 85 . 1 1 12 12 LEU H H 1 9.179 0.002 . 1 . . . . . . . . 5396 1 86 . 1 1 12 12 LEU HA H 1 4.264 0.000 . 1 . . . . . . . . 5396 1 87 . 1 1 12 12 LEU HB2 H 1 1.921 0.007 . 1 . . . . . . . . 5396 1 88 . 1 1 12 12 LEU HB3 H 1 1.816 0.000 . 1 . . . . . . . . 5396 1 89 . 1 1 12 12 LEU HG H 1 1.764 0.000 . 1 . . . . . . . . 5396 1 90 . 1 1 12 12 LEU HD11 H 1 0.930 0.009 . 1 . . . . . . . . 5396 1 91 . 1 1 12 12 LEU HD12 H 1 0.930 0.009 . 1 . . . . . . . . 5396 1 92 . 1 1 12 12 LEU HD13 H 1 0.930 0.009 . 1 . . . . . . . . 5396 1 93 . 1 1 12 12 LEU HD21 H 1 0.813 0.000 . 1 . . . . . . . . 5396 1 94 . 1 1 12 12 LEU HD22 H 1 0.813 0.000 . 1 . . . . . . . . 5396 1 95 . 1 1 12 12 LEU HD23 H 1 0.813 0.000 . 1 . . . . . . . . 5396 1 96 . 1 1 13 13 ILE N N 15 112.255 0.030 . 1 . . . . . . . . 5396 1 97 . 1 1 13 13 ILE H H 1 9.040 0.001 . 1 . . . . . . . . 5396 1 98 . 1 1 13 13 ILE HA H 1 5.300 0.001 . 1 . . . . . . . . 5396 1 99 . 1 1 13 13 ILE HB H 1 2.540 0.003 . 1 . . . . . . . . 5396 1 100 . 1 1 13 13 ILE HG12 H 1 0.701 0.001 . 2 . . . . . . . . 5396 1 101 . 1 1 13 13 ILE HG21 H 1 1.299 0.001 . 1 . . . . . . . . 5396 1 102 . 1 1 13 13 ILE HG22 H 1 1.299 0.001 . 1 . . . . . . . . 5396 1 103 . 1 1 13 13 ILE HG23 H 1 1.299 0.001 . 1 . . . . . . . . 5396 1 104 . 1 1 13 13 ILE HD11 H 1 0.842 0.003 . 1 . . . . . . . . 5396 1 105 . 1 1 13 13 ILE HD12 H 1 0.842 0.003 . 1 . . . . . . . . 5396 1 106 . 1 1 13 13 ILE HD13 H 1 0.842 0.003 . 1 . . . . . . . . 5396 1 107 . 1 1 14 14 GLY N N 15 106.060 0.013 . 1 . . . . . . . . 5396 1 108 . 1 1 14 14 GLY H H 1 7.761 0.002 . 1 . . . . . . . . 5396 1 109 . 1 1 14 14 GLY HA2 H 1 4.775 0.002 . 2 . . . . . . . . 5396 1 110 . 1 1 14 14 GLY HA3 H 1 4.075 0.003 . 2 . . . . . . . . 5396 1 111 . 1 1 15 15 LYS N N 15 122.273 0.011 . 1 . . . . . . . . 5396 1 112 . 1 1 15 15 LYS H H 1 8.609 0.001 . 1 . . . . . . . . 5396 1 113 . 1 1 15 15 LYS HA H 1 4.203 0.001 . 1 . . . . . . . . 5396 1 114 . 1 1 15 15 LYS HB3 H 1 1.199 0.000 . 1 . . . . . . . . 5396 1 115 . 1 1 15 15 LYS HB2 H 1 1.828 0.005 . 1 . . . . . . . . 5396 1 116 . 1 1 15 15 LYS HG2 H 1 1.027 0.000 . 2 . . . . . . . . 5396 1 117 . 1 1 15 15 LYS HG3 H 1 1.260 0.009 . 2 . . . . . . . . 5396 1 118 . 1 1 16 16 ASP N N 15 130.648 0.009 . 1 . . . . . . . . 5396 1 119 . 1 1 16 16 ASP H H 1 10.362 0.002 . 1 . . . . . . . . 5396 1 120 . 1 1 16 16 ASP HA H 1 4.241 0.008 . 1 . . . . . . . . 5396 1 121 . 1 1 16 16 ASP HB2 H 1 2.386 0.000 . 1 . . . . . . . . 5396 1 122 . 1 1 16 16 ASP HB3 H 1 2.937 0.000 . 1 . . . . . . . . 5396 1 123 . 1 1 17 17 GLY N N 15 103.597 0.045 . 1 . . . . . . . . 5396 1 124 . 1 1 17 17 GLY H H 1 9.008 0.006 . 1 . . . . . . . . 5396 1 125 . 1 1 17 17 GLY HA2 H 1 4.061 0.001 . 2 . . . . . . . . 5396 1 126 . 1 1 17 17 GLY HA3 H 1 3.324 0.000 . 2 . . . . . . . . 5396 1 127 . 1 1 18 18 HIS N N 15 117.428 0.000 . 1 . . . . . . . . 5396 1 128 . 1 1 18 18 HIS H H 1 7.970 0.002 . 1 . . . . . . . . 5396 1 129 . 1 1 18 18 HIS HA H 1 5.106 0.003 . 1 . . . . . . . . 5396 1 130 . 1 1 18 18 HIS HB2 H 1 3.329 0.005 . 2 . . . . . . . . 5396 1 131 . 1 1 18 18 HIS HB3 H 1 3.334 0.000 . 2 . . . . . . . . 5396 1 132 . 1 1 18 18 HIS HE1 H 1 8.570 0.000 . 1 . . . . . . . . 5396 1 133 . 1 1 18 18 HIS HD2 H 1 7.299 0.000 . 1 . . . . . . . . 5396 1 134 . 1 1 19 19 LEU N N 15 121.254 0.054 . 1 . . . . . . . . 5396 1 135 . 1 1 19 19 LEU H H 1 8.889 0.001 . 1 . . . . . . . . 5396 1 136 . 1 1 19 19 LEU HA H 1 4.461 0.000 . 1 . . . . . . . . 5396 1 137 . 1 1 19 19 LEU HB3 H 1 1.627 0.000 . 1 . . . . . . . . 5396 1 138 . 1 1 19 19 LEU HB2 H 1 0.187 0.004 . 1 . . . . . . . . 5396 1 139 . 1 1 19 19 LEU HG H 1 1.453 0.002 . 1 . . . . . . . . 5396 1 140 . 1 1 19 19 LEU HD11 H 1 0.702 0.000 . 1 . . . . . . . . 5396 1 141 . 1 1 19 19 LEU HD12 H 1 0.702 0.000 . 1 . . . . . . . . 5396 1 142 . 1 1 19 19 LEU HD13 H 1 0.702 0.000 . 1 . . . . . . . . 5396 1 143 . 1 1 19 19 LEU HD21 H 1 0.402 0.001 . 1 . . . . . . . . 5396 1 144 . 1 1 19 19 LEU HD22 H 1 0.402 0.001 . 1 . . . . . . . . 5396 1 145 . 1 1 19 19 LEU HD23 H 1 0.402 0.001 . 1 . . . . . . . . 5396 1 146 . 1 1 20 20 PRO HA H 1 4.242 0.000 . 1 . . . . . . . . 5396 1 147 . 1 1 20 20 PRO HB2 H 1 2.491 0.000 . 2 . . . . . . . . 5396 1 148 . 1 1 20 20 PRO HB3 H 1 1.656 0.004 . 2 . . . . . . . . 5396 1 149 . 1 1 20 20 PRO HD2 H 1 3.237 0.000 . 2 . . . . . . . . 5396 1 150 . 1 1 20 20 PRO HD3 H 1 1.222 0.005 . 2 . . . . . . . . 5396 1 151 . 1 1 21 21 TRP N N 15 110.676 0.008 . 1 . . . . . . . . 5396 1 152 . 1 1 21 21 TRP H H 1 5.681 0.002 . 1 . . . . . . . . 5396 1 153 . 1 1 21 21 TRP HA H 1 4.621 0.004 . 1 . . . . . . . . 5396 1 154 . 1 1 21 21 TRP HB2 H 1 2.411 0.000 . 1 . . . . . . . . 5396 1 155 . 1 1 21 21 TRP HB3 H 1 2.178 0.000 . 1 . . . . . . . . 5396 1 156 . 1 1 21 21 TRP HE1 H 1 10.420 0.000 . 1 . . . . . . . . 5396 1 157 . 1 1 21 21 TRP HD1 H 1 6.466 0.001 . 1 . . . . . . . . 5396 1 158 . 1 1 21 21 TRP HE3 H 1 6.154 0.002 . 1 . . . . . . . . 5396 1 159 . 1 1 21 21 TRP HZ3 H 1 6.609 0.000 . 1 . . . . . . . . 5396 1 160 . 1 1 21 21 TRP HH2 H 1 7.521 0.000 . 1 . . . . . . . . 5396 1 161 . 1 1 21 21 TRP HZ2 H 1 7.035 0.000 . 1 . . . . . . . . 5396 1 162 . 1 1 22 22 HIS N N 15 120.363 0.047 . 1 . . . . . . . . 5396 1 163 . 1 1 22 22 HIS H H 1 8.758 0.001 . 1 . . . . . . . . 5396 1 164 . 1 1 22 22 HIS HA H 1 5.020 0.000 . 1 . . . . . . . . 5396 1 165 . 1 1 22 22 HIS HB2 H 1 2.842 0.000 . 1 . . . . . . . . 5396 1 166 . 1 1 22 22 HIS HB3 H 1 3.213 0.000 . 1 . . . . . . . . 5396 1 167 . 1 1 22 22 HIS HE1 H 1 7.970 0.000 . 1 . . . . . . . . 5396 1 168 . 1 1 22 22 HIS HD2 H 1 7.020 0.000 . 1 . . . . . . . . 5396 1 169 . 1 1 23 23 LEU N N 15 126.067 0.008 . 1 . . . . . . . . 5396 1 170 . 1 1 23 23 LEU H H 1 8.827 0.002 . 1 . . . . . . . . 5396 1 171 . 1 1 23 23 LEU HA H 1 4.797 0.000 . 1 . . . . . . . . 5396 1 172 . 1 1 23 23 LEU HB2 H 1 0.981 0.000 . 1 . . . . . . . . 5396 1 173 . 1 1 23 23 LEU HB3 H 1 2.105 0.000 . 1 . . . . . . . . 5396 1 174 . 1 1 23 23 LEU HG H 1 1.009 0.000 . 1 . . . . . . . . 5396 1 175 . 1 1 23 23 LEU HD11 H 1 0.750 0.001 . 1 . . . . . . . . 5396 1 176 . 1 1 23 23 LEU HD12 H 1 0.750 0.001 . 1 . . . . . . . . 5396 1 177 . 1 1 23 23 LEU HD13 H 1 0.750 0.001 . 1 . . . . . . . . 5396 1 178 . 1 1 23 23 LEU HD21 H 1 -0.034 0.001 . 1 . . . . . . . . 5396 1 179 . 1 1 23 23 LEU HD22 H 1 -0.034 0.001 . 1 . . . . . . . . 5396 1 180 . 1 1 23 23 LEU HD23 H 1 -0.034 0.001 . 1 . . . . . . . . 5396 1 181 . 1 1 24 24 PRO HA H 1 3.361 0.000 . 1 . . . . . . . . 5396 1 182 . 1 1 24 24 PRO HB2 H 1 2.253 0.000 . 2 . . . . . . . . 5396 1 183 . 1 1 24 24 PRO HB3 H 1 1.992 0.000 . 2 . . . . . . . . 5396 1 184 . 1 1 24 24 PRO HG2 H 1 2.354 0.000 . 2 . . . . . . . . 5396 1 185 . 1 1 24 24 PRO HD2 H 1 3.724 0.000 . 2 . . . . . . . . 5396 1 186 . 1 1 25 25 ASP N N 15 114.454 0.006 . 1 . . . . . . . . 5396 1 187 . 1 1 25 25 ASP H H 1 8.767 0.001 . 1 . . . . . . . . 5396 1 188 . 1 1 25 25 ASP HA H 1 4.477 0.000 . 1 . . . . . . . . 5396 1 189 . 1 1 25 25 ASP HB2 H 1 3.068 0.000 . 1 . . . . . . . . 5396 1 190 . 1 1 25 25 ASP HB3 H 1 2.256 0.005 . 1 . . . . . . . . 5396 1 191 . 1 1 26 26 ASP N N 15 116.597 0.014 . 1 . . . . . . . . 5396 1 192 . 1 1 26 26 ASP H H 1 6.953 0.001 . 1 . . . . . . . . 5396 1 193 . 1 1 26 26 ASP HA H 1 5.257 0.001 . 1 . . . . . . . . 5396 1 194 . 1 1 26 26 ASP HB2 H 1 2.267 0.002 . 1 . . . . . . . . 5396 1 195 . 1 1 26 26 ASP HB3 H 1 2.653 0.000 . 1 . . . . . . . . 5396 1 196 . 1 1 27 27 LEU N N 15 119.076 0.021 . 1 . . . . . . . . 5396 1 197 . 1 1 27 27 LEU H H 1 7.409 0.004 . 1 . . . . . . . . 5396 1 198 . 1 1 27 27 LEU HA H 1 4.220 0.002 . 1 . . . . . . . . 5396 1 199 . 1 1 27 27 LEU HB2 H 1 2.070 0.000 . 1 . . . . . . . . 5396 1 200 . 1 1 27 27 LEU HB3 H 1 1.575 0.001 . 1 . . . . . . . . 5396 1 201 . 1 1 27 27 LEU HG H 1 1.764 0.000 . 1 . . . . . . . . 5396 1 202 . 1 1 27 27 LEU HD21 H 1 0.601 0.000 . 1 . . . . . . . . 5396 1 203 . 1 1 27 27 LEU HD22 H 1 0.601 0.000 . 1 . . . . . . . . 5396 1 204 . 1 1 27 27 LEU HD23 H 1 0.601 0.000 . 1 . . . . . . . . 5396 1 205 . 1 1 27 27 LEU HD11 H 1 0.956 0.000 . 1 . . . . . . . . 5396 1 206 . 1 1 27 27 LEU HD12 H 1 0.956 0.000 . 1 . . . . . . . . 5396 1 207 . 1 1 27 27 LEU HD13 H 1 0.956 0.000 . 1 . . . . . . . . 5396 1 208 . 1 1 28 28 HIS N N 15 121.522 0.051 . 1 . . . . . . . . 5396 1 209 . 1 1 28 28 HIS H H 1 8.309 0.002 . 1 . . . . . . . . 5396 1 210 . 1 1 28 28 HIS HA H 1 4.564 0.000 . 1 . . . . . . . . 5396 1 211 . 1 1 28 28 HIS HB3 H 1 3.343 0.000 . 1 . . . . . . . . 5396 1 212 . 1 1 28 28 HIS HB2 H 1 3.361 0.000 . 1 . . . . . . . . 5396 1 213 . 1 1 28 28 HIS HE1 H 1 7.790 0.000 . 1 . . . . . . . . 5396 1 214 . 1 1 28 28 HIS HD2 H 1 7.106 0.000 . 1 . . . . . . . . 5396 1 215 . 1 1 29 29 TYR N N 15 125.285 0.018 . 1 . . . . . . . . 5396 1 216 . 1 1 29 29 TYR H H 1 8.220 0.001 . 1 . . . . . . . . 5396 1 217 . 1 1 29 29 TYR HA H 1 4.182 0.002 . 1 . . . . . . . . 5396 1 218 . 1 1 29 29 TYR HB2 H 1 3.114 0.000 . 1 . . . . . . . . 5396 1 219 . 1 1 29 29 TYR HB3 H 1 3.353 0.003 . 1 . . . . . . . . 5396 1 220 . 1 1 29 29 TYR HD1 H 1 6.772 0.001 . 3 . . . . . . . . 5396 1 221 . 1 1 29 29 TYR HE1 H 1 6.663 0.001 . 3 . . . . . . . . 5396 1 222 . 1 1 30 30 PHE N N 15 119.866 0.008 . 1 . . . . . . . . 5396 1 223 . 1 1 30 30 PHE H H 1 9.314 0.002 . 1 . . . . . . . . 5396 1 224 . 1 1 30 30 PHE HA H 1 3.730 0.000 . 1 . . . . . . . . 5396 1 225 . 1 1 30 30 PHE HB2 H 1 2.948 0.001 . 1 . . . . . . . . 5396 1 226 . 1 1 30 30 PHE HB3 H 1 3.372 0.003 . 1 . . . . . . . . 5396 1 227 . 1 1 30 30 PHE HD1 H 1 6.957 0.002 . 3 . . . . . . . . 5396 1 228 . 1 1 30 30 PHE HE1 H 1 7.176 0.001 . 3 . . . . . . . . 5396 1 229 . 1 1 30 30 PHE HZ H 1 7.365 0.003 . 1 . . . . . . . . 5396 1 230 . 1 1 31 31 ARG N N 15 120.903 0.013 . 1 . . . . . . . . 5396 1 231 . 1 1 31 31 ARG H H 1 7.766 0.002 . 1 . . . . . . . . 5396 1 232 . 1 1 31 31 ARG HA H 1 3.375 0.004 . 1 . . . . . . . . 5396 1 233 . 1 1 31 31 ARG HB3 H 1 2.162 0.001 . 1 . . . . . . . . 5396 1 234 . 1 1 31 31 ARG HB2 H 1 2.020 0.000 . 1 . . . . . . . . 5396 1 235 . 1 1 31 31 ARG HG2 H 1 1.601 0.000 . 2 . . . . . . . . 5396 1 236 . 1 1 31 31 ARG HG3 H 1 1.523 0.006 . 2 . . . . . . . . 5396 1 237 . 1 1 31 31 ARG HD2 H 1 3.228 0.000 . 2 . . . . . . . . 5396 1 238 . 1 1 31 31 ARG HD3 H 1 3.376 0.000 . 2 . . . . . . . . 5396 1 239 . 1 1 31 31 ARG HE H 1 7.022 0.001 . 1 . . . . . . . . 5396 1 240 . 1 1 31 31 ARG NE N 15 118.777 0.000 . 1 . . . . . . . . 5396 1 241 . 1 1 32 32 ALA N N 15 121.474 0.006 . 1 . . . . . . . . 5396 1 242 . 1 1 32 32 ALA H H 1 7.847 0.001 . 1 . . . . . . . . 5396 1 243 . 1 1 32 32 ALA HA H 1 3.922 0.002 . 1 . . . . . . . . 5396 1 244 . 1 1 32 32 ALA HB1 H 1 1.342 0.001 . 1 . . . . . . . . 5396 1 245 . 1 1 32 32 ALA HB2 H 1 1.342 0.001 . 1 . . . . . . . . 5396 1 246 . 1 1 32 32 ALA HB3 H 1 1.342 0.001 . 1 . . . . . . . . 5396 1 247 . 1 1 33 33 GLN N N 15 112.282 0.016 . 1 . . . . . . . . 5396 1 248 . 1 1 33 33 GLN H H 1 7.937 0.005 . 1 . . . . . . . . 5396 1 249 . 1 1 33 33 GLN HA H 1 4.048 0.003 . 1 . . . . . . . . 5396 1 250 . 1 1 33 33 GLN HB2 H 1 1.349 0.002 . 1 . . . . . . . . 5396 1 251 . 1 1 33 33 GLN HB3 H 1 1.986 0.000 . 1 . . . . . . . . 5396 1 252 . 1 1 33 33 GLN HE21 H 1 5.951 0.001 . 2 . . . . . . . . 5396 1 253 . 1 1 33 33 GLN HE22 H 1 6.568 0.000 . 2 . . . . . . . . 5396 1 254 . 1 1 33 33 GLN NE2 N 15 111.386 0.003 . 1 . . . . . . . . 5396 1 255 . 1 1 33 33 GLN HG2 H 1 1.496 0.005 . 2 . . . . . . . . 5396 1 256 . 1 1 33 33 GLN HG3 H 1 2.006 0.000 . 2 . . . . . . . . 5396 1 257 . 1 1 34 34 THR N N 15 104.770 0.016 . 1 . . . . . . . . 5396 1 258 . 1 1 34 34 THR H H 1 7.169 0.002 . 1 . . . . . . . . 5396 1 259 . 1 1 34 34 THR HA H 1 4.174 0.003 . 1 . . . . . . . . 5396 1 260 . 1 1 34 34 THR HB H 1 3.728 0.000 . 1 . . . . . . . . 5396 1 261 . 1 1 34 34 THR HG21 H 1 0.459 0.000 . 1 . . . . . . . . 5396 1 262 . 1 1 34 34 THR HG22 H 1 0.459 0.000 . 1 . . . . . . . . 5396 1 263 . 1 1 34 34 THR HG23 H 1 0.459 0.000 . 1 . . . . . . . . 5396 1 264 . 1 1 34 34 THR HG1 H 1 3.504 0.002 . 1 . . . . . . . . 5396 1 265 . 1 1 35 35 VAL N N 15 120.659 0.007 . 1 . . . . . . . . 5396 1 266 . 1 1 35 35 VAL H H 1 7.681 0.002 . 1 . . . . . . . . 5396 1 267 . 1 1 35 35 VAL HA H 1 3.731 0.003 . 1 . . . . . . . . 5396 1 268 . 1 1 35 35 VAL HB H 1 2.020 0.001 . 1 . . . . . . . . 5396 1 269 . 1 1 35 35 VAL HG11 H 1 0.957 0.006 . 1 . . . . . . . . 5396 1 270 . 1 1 35 35 VAL HG12 H 1 0.957 0.006 . 1 . . . . . . . . 5396 1 271 . 1 1 35 35 VAL HG13 H 1 0.957 0.006 . 1 . . . . . . . . 5396 1 272 . 1 1 35 35 VAL HG21 H 1 0.957 0.000 . 1 . . . . . . . . 5396 1 273 . 1 1 35 35 VAL HG22 H 1 0.957 0.000 . 1 . . . . . . . . 5396 1 274 . 1 1 35 35 VAL HG23 H 1 0.957 0.000 . 1 . . . . . . . . 5396 1 275 . 1 1 36 36 GLY N N 15 111.796 0.014 . 1 . . . . . . . . 5396 1 276 . 1 1 36 36 GLY H H 1 9.235 0.001 . 1 . . . . . . . . 5396 1 277 . 1 1 36 36 GLY HA2 H 1 4.187 0.003 . 2 . . . . . . . . 5396 1 278 . 1 1 36 36 GLY HA3 H 1 3.872 0.000 . 2 . . . . . . . . 5396 1 279 . 1 1 37 37 LYS N N 15 120.352 0.021 . 1 . . . . . . . . 5396 1 280 . 1 1 37 37 LYS H H 1 7.805 0.001 . 1 . . . . . . . . 5396 1 281 . 1 1 37 37 LYS HA H 1 4.712 0.005 . 1 . . . . . . . . 5396 1 282 . 1 1 37 37 LYS HB2 H 1 2.022 0.005 . 1 . . . . . . . . 5396 1 283 . 1 1 37 37 LYS HB3 H 1 1.679 0.005 . 1 . . . . . . . . 5396 1 284 . 1 1 37 37 LYS HG2 H 1 1.280 0.002 . 2 . . . . . . . . 5396 1 285 . 1 1 37 37 LYS HG3 H 1 1.600 0.000 . 2 . . . . . . . . 5396 1 286 . 1 1 38 38 ILE N N 15 119.104 0.033 . 1 . . . . . . . . 5396 1 287 . 1 1 38 38 ILE H H 1 8.393 0.003 . 1 . . . . . . . . 5396 1 288 . 1 1 38 38 ILE HA H 1 4.103 0.006 . 1 . . . . . . . . 5396 1 289 . 1 1 38 38 ILE HB H 1 1.857 0.003 . 1 . . . . . . . . 5396 1 290 . 1 1 38 38 ILE HG12 H 1 0.742 0.000 . 2 . . . . . . . . 5396 1 291 . 1 1 38 38 ILE HG13 H 1 1.714 0.000 . 2 . . . . . . . . 5396 1 292 . 1 1 38 38 ILE HG21 H 1 0.676 0.005 . 1 . . . . . . . . 5396 1 293 . 1 1 38 38 ILE HG22 H 1 0.676 0.005 . 1 . . . . . . . . 5396 1 294 . 1 1 38 38 ILE HG23 H 1 0.676 0.005 . 1 . . . . . . . . 5396 1 295 . 1 1 38 38 ILE HD11 H 1 1.002 0.000 . 1 . . . . . . . . 5396 1 296 . 1 1 38 38 ILE HD12 H 1 1.002 0.000 . 1 . . . . . . . . 5396 1 297 . 1 1 38 38 ILE HD13 H 1 1.002 0.000 . 1 . . . . . . . . 5396 1 298 . 1 1 39 39 MET N N 15 129.049 0.039 . 1 . . . . . . . . 5396 1 299 . 1 1 39 39 MET H H 1 8.866 0.003 . 1 . . . . . . . . 5396 1 300 . 1 1 39 39 MET HA H 1 5.082 0.005 . 1 . . . . . . . . 5396 1 301 . 1 1 39 39 MET HB2 H 1 2.180 0.002 . 1 . . . . . . . . 5396 1 302 . 1 1 39 39 MET HB3 H 1 2.401 0.002 . 1 . . . . . . . . 5396 1 303 . 1 1 39 39 MET HE1 H 1 2.043 0.014 . 1 . . . . . . . . 5396 1 304 . 1 1 39 39 MET HE2 H 1 2.043 0.014 . 1 . . . . . . . . 5396 1 305 . 1 1 39 39 MET HE3 H 1 2.043 0.014 . 1 . . . . . . . . 5396 1 306 . 1 1 40 40 VAL N N 15 129.545 0.026 . 1 . . . . . . . . 5396 1 307 . 1 1 40 40 VAL H H 1 9.054 0.000 . 1 . . . . . . . . 5396 1 308 . 1 1 40 40 VAL HA H 1 4.839 0.000 . 1 . . . . . . . . 5396 1 309 . 1 1 40 40 VAL HB H 1 1.712 0.000 . 1 . . . . . . . . 5396 1 310 . 1 1 40 40 VAL HG11 H 1 0.512 0.020 . 1 . . . . . . . . 5396 1 311 . 1 1 40 40 VAL HG12 H 1 0.512 0.020 . 1 . . . . . . . . 5396 1 312 . 1 1 40 40 VAL HG13 H 1 0.512 0.020 . 1 . . . . . . . . 5396 1 313 . 1 1 40 40 VAL HG21 H 1 0.512 0.000 . 1 . . . . . . . . 5396 1 314 . 1 1 40 40 VAL HG22 H 1 0.512 0.000 . 1 . . . . . . . . 5396 1 315 . 1 1 40 40 VAL HG23 H 1 0.512 0.000 . 1 . . . . . . . . 5396 1 316 . 1 1 41 41 VAL N N 15 119.776 0.047 . 1 . . . . . . . . 5396 1 317 . 1 1 41 41 VAL H H 1 8.975 0.005 . 1 . . . . . . . . 5396 1 318 . 1 1 41 41 VAL HA H 1 5.504 0.001 . 1 . . . . . . . . 5396 1 319 . 1 1 41 41 VAL HB H 1 2.107 0.000 . 1 . . . . . . . . 5396 1 320 . 1 1 41 41 VAL HG11 H 1 0.895 0.006 . 2 . . . . . . . . 5396 1 321 . 1 1 41 41 VAL HG12 H 1 0.895 0.006 . 2 . . . . . . . . 5396 1 322 . 1 1 41 41 VAL HG13 H 1 0.895 0.006 . 2 . . . . . . . . 5396 1 323 . 1 1 41 41 VAL HG21 H 1 0.930 0.000 . 2 . . . . . . . . 5396 1 324 . 1 1 41 41 VAL HG22 H 1 0.930 0.000 . 2 . . . . . . . . 5396 1 325 . 1 1 41 41 VAL HG23 H 1 0.930 0.000 . 2 . . . . . . . . 5396 1 326 . 1 1 42 42 GLY N N 15 107.717 0.005 . 1 . . . . . . . . 5396 1 327 . 1 1 42 42 GLY H H 1 9.056 0.002 . 1 . . . . . . . . 5396 1 328 . 1 1 42 42 GLY HA2 H 1 3.995 0.001 . 2 . . . . . . . . 5396 1 329 . 1 1 42 42 GLY HA3 H 1 3.879 0.000 . 2 . . . . . . . . 5396 1 330 . 1 1 43 43 ARG N N 15 120.112 0.012 . 1 . . . . . . . . 5396 1 331 . 1 1 43 43 ARG H H 1 7.418 0.001 . 1 . . . . . . . . 5396 1 332 . 1 1 43 43 ARG HA H 1 3.509 0.004 . 1 . . . . . . . . 5396 1 333 . 1 1 43 43 ARG HB2 H 1 1.904 0.000 . 2 . . . . . . . . 5396 1 334 . 1 1 43 43 ARG HB3 H 1 1.941 0.000 . 2 . . . . . . . . 5396 1 335 . 1 1 43 43 ARG HG2 H 1 1.321 0.000 . 2 . . . . . . . . 5396 1 336 . 1 1 43 43 ARG HG3 H 1 1.340 0.000 . 2 . . . . . . . . 5396 1 337 . 1 1 43 43 ARG HD2 H 1 2.714 0.000 . 2 . . . . . . . . 5396 1 338 . 1 1 43 43 ARG HD3 H 1 3.078 0.000 . 2 . . . . . . . . 5396 1 339 . 1 1 43 43 ARG HE H 1 9.220 0.002 . 1 . . . . . . . . 5396 1 340 . 1 1 43 43 ARG NE N 15 119.596 0.013 . 1 . . . . . . . . 5396 1 341 . 1 1 44 44 ARG N N 15 112.791 0.044 . 1 . . . . . . . . 5396 1 342 . 1 1 44 44 ARG H H 1 6.918 0.001 . 1 . . . . . . . . 5396 1 343 . 1 1 44 44 ARG HA H 1 3.890 0.001 . 1 . . . . . . . . 5396 1 344 . 1 1 44 44 ARG HB2 H 1 1.960 0.000 . 2 . . . . . . . . 5396 1 345 . 1 1 44 44 ARG HB3 H 1 1.919 0.002 . 2 . . . . . . . . 5396 1 346 . 1 1 44 44 ARG HG2 H 1 1.599 0.000 . 2 . . . . . . . . 5396 1 347 . 1 1 44 44 ARG HG3 H 1 1.600 0.000 . 2 . . . . . . . . 5396 1 348 . 1 1 44 44 ARG HE H 1 7.310 0.000 . 1 . . . . . . . . 5396 1 349 . 1 1 44 44 ARG NE N 15 118.400 0.000 . 1 . . . . . . . . 5396 1 350 . 1 1 45 45 THR N N 15 119.831 0.022 . 1 . . . . . . . . 5396 1 351 . 1 1 45 45 THR H H 1 7.488 0.003 . 1 . . . . . . . . 5396 1 352 . 1 1 45 45 THR HA H 1 3.405 0.001 . 1 . . . . . . . . 5396 1 353 . 1 1 45 45 THR HB H 1 3.785 0.000 . 1 . . . . . . . . 5396 1 354 . 1 1 45 45 THR HG21 H 1 0.691 0.000 . 1 . . . . . . . . 5396 1 355 . 1 1 45 45 THR HG22 H 1 0.691 0.000 . 1 . . . . . . . . 5396 1 356 . 1 1 45 45 THR HG23 H 1 0.691 0.000 . 1 . . . . . . . . 5396 1 357 . 1 1 45 45 THR HG1 H 1 6.181 0.003 . 1 . . . . . . . . 5396 1 358 . 1 1 46 46 TYR N N 15 121.990 0.021 . 1 . . . . . . . . 5396 1 359 . 1 1 46 46 TYR H H 1 8.350 0.002 . 1 . . . . . . . . 5396 1 360 . 1 1 46 46 TYR HA H 1 4.366 0.000 . 1 . . . . . . . . 5396 1 361 . 1 1 46 46 TYR HB3 H 1 2.851 0.001 . 1 . . . . . . . . 5396 1 362 . 1 1 46 46 TYR HB2 H 1 3.507 0.006 . 1 . . . . . . . . 5396 1 363 . 1 1 46 46 TYR HD1 H 1 7.025 0.001 . 3 . . . . . . . . 5396 1 364 . 1 1 47 47 GLU N N 15 110.744 0.042 . 1 . . . . . . . . 5396 1 365 . 1 1 47 47 GLU H H 1 7.321 0.001 . 1 . . . . . . . . 5396 1 366 . 1 1 47 47 GLU HA H 1 3.584 0.003 . 1 . . . . . . . . 5396 1 367 . 1 1 47 47 GLU HB2 H 1 2.074 0.000 . 1 . . . . . . . . 5396 1 368 . 1 1 47 47 GLU HB3 H 1 1.959 0.002 . 1 . . . . . . . . 5396 1 369 . 1 1 47 47 GLU HG2 H 1 2.229 0.000 . 2 . . . . . . . . 5396 1 370 . 1 1 47 47 GLU HG3 H 1 2.881 0.000 . 2 . . . . . . . . 5396 1 371 . 1 1 48 48 SER N N 15 116.309 0.027 . 1 . . . . . . . . 5396 1 372 . 1 1 48 48 SER H H 1 7.521 0.001 . 1 . . . . . . . . 5396 1 373 . 1 1 48 48 SER HA H 1 4.288 0.003 . 1 . . . . . . . . 5396 1 374 . 1 1 48 48 SER HB2 H 1 3.920 0.000 . 2 . . . . . . . . 5396 1 375 . 1 1 48 48 SER HB3 H 1 3.811 0.007 . 2 . . . . . . . . 5396 1 376 . 1 1 49 49 PHE N N 15 123.103 0.010 . 1 . . . . . . . . 5396 1 377 . 1 1 49 49 PHE H H 1 7.088 0.001 . 1 . . . . . . . . 5396 1 378 . 1 1 49 49 PHE HA H 1 4.793 0.000 . 1 . . . . . . . . 5396 1 379 . 1 1 49 49 PHE HB2 H 1 2.923 0.008 . 2 . . . . . . . . 5396 1 380 . 1 1 49 49 PHE HB3 H 1 2.969 0.000 . 2 . . . . . . . . 5396 1 381 . 1 1 49 49 PHE HD1 H 1 6.884 0.001 . 3 . . . . . . . . 5396 1 382 . 1 1 49 49 PHE HE1 H 1 6.335 0.001 . 3 . . . . . . . . 5396 1 383 . 1 1 49 49 PHE HZ H 1 6.660 0.000 . 1 . . . . . . . . 5396 1 384 . 1 1 50 50 PRO HA H 1 4.277 0.000 . 1 . . . . . . . . 5396 1 385 . 1 1 50 50 PRO HB2 H 1 2.400 0.000 . 2 . . . . . . . . 5396 1 386 . 1 1 50 50 PRO HB3 H 1 2.176 0.000 . 2 . . . . . . . . 5396 1 387 . 1 1 50 50 PRO HG2 H 1 1.981 0.000 . 2 . . . . . . . . 5396 1 388 . 1 1 50 50 PRO HD2 H 1 3.921 0.000 . 2 . . . . . . . . 5396 1 389 . 1 1 50 50 PRO HD3 H 1 4.234 0.000 . 2 . . . . . . . . 5396 1 390 . 1 1 51 51 LYS N N 15 116.528 0.037 . 1 . . . . . . . . 5396 1 391 . 1 1 51 51 LYS H H 1 7.337 0.001 . 1 . . . . . . . . 5396 1 392 . 1 1 51 51 LYS HA H 1 4.429 0.005 . 1 . . . . . . . . 5396 1 393 . 1 1 51 51 LYS HB2 H 1 1.605 0.004 . 2 . . . . . . . . 5396 1 394 . 1 1 51 51 LYS HB3 H 1 1.691 0.004 . 2 . . . . . . . . 5396 1 395 . 1 1 51 51 LYS HG2 H 1 1.330 0.000 . 2 . . . . . . . . 5396 1 396 . 1 1 51 51 LYS HG3 H 1 1.418 0.000 . 2 . . . . . . . . 5396 1 397 . 1 1 52 52 ARG N N 15 120.896 0.021 . 1 . . . . . . . . 5396 1 398 . 1 1 52 52 ARG H H 1 8.174 0.002 . 1 . . . . . . . . 5396 1 399 . 1 1 52 52 ARG HA H 1 4.371 0.000 . 1 . . . . . . . . 5396 1 400 . 1 1 52 52 ARG HB2 H 1 1.322 0.005 . 2 . . . . . . . . 5396 1 401 . 1 1 52 52 ARG HB3 H 1 1.418 0.000 . 2 . . . . . . . . 5396 1 402 . 1 1 52 52 ARG HG2 H 1 1.171 0.000 . 2 . . . . . . . . 5396 1 403 . 1 1 52 52 ARG HG3 H 1 1.037 0.000 . 2 . . . . . . . . 5396 1 404 . 1 1 52 52 ARG HD2 H 1 2.686 0.001 . 2 . . . . . . . . 5396 1 405 . 1 1 52 52 ARG HD3 H 1 2.176 0.008 . 2 . . . . . . . . 5396 1 406 . 1 1 52 52 ARG HE H 1 6.714 0.004 . 1 . . . . . . . . 5396 1 407 . 1 1 52 52 ARG NE N 15 118.518 0.017 . 1 . . . . . . . . 5396 1 408 . 1 1 53 53 PRO HA H 1 4.601 0.000 . 1 . . . . . . . . 5396 1 409 . 1 1 53 53 PRO HB2 H 1 2.063 0.010 . 2 . . . . . . . . 5396 1 410 . 1 1 53 53 PRO HB3 H 1 2.384 0.001 . 2 . . . . . . . . 5396 1 411 . 1 1 53 53 PRO HG2 H 1 1.772 0.000 . 2 . . . . . . . . 5396 1 412 . 1 1 53 53 PRO HG3 H 1 1.900 0.000 . 2 . . . . . . . . 5396 1 413 . 1 1 54 54 LEU N N 15 122.534 0.013 . 1 . . . . . . . . 5396 1 414 . 1 1 54 54 LEU H H 1 9.604 0.002 . 1 . . . . . . . . 5396 1 415 . 1 1 54 54 LEU HA H 1 4.497 0.000 . 1 . . . . . . . . 5396 1 416 . 1 1 54 54 LEU HB2 H 1 1.097 0.000 . 1 . . . . . . . . 5396 1 417 . 1 1 54 54 LEU HB3 H 1 1.403 0.000 . 1 . . . . . . . . 5396 1 418 . 1 1 54 54 LEU HG H 1 1.478 0.000 . 1 . . . . . . . . 5396 1 419 . 1 1 54 54 LEU HD11 H 1 0.326 0.000 . 1 . . . . . . . . 5396 1 420 . 1 1 54 54 LEU HD12 H 1 0.326 0.000 . 1 . . . . . . . . 5396 1 421 . 1 1 54 54 LEU HD13 H 1 0.326 0.000 . 1 . . . . . . . . 5396 1 422 . 1 1 54 54 LEU HD21 H 1 0.592 0.003 . 1 . . . . . . . . 5396 1 423 . 1 1 54 54 LEU HD22 H 1 0.592 0.003 . 1 . . . . . . . . 5396 1 424 . 1 1 54 54 LEU HD23 H 1 0.592 0.003 . 1 . . . . . . . . 5396 1 425 . 1 1 55 55 PRO HA H 1 4.530 0.004 . 1 . . . . . . . . 5396 1 426 . 1 1 55 55 PRO HB3 H 1 2.067 0.000 . 2 . . . . . . . . 5396 1 427 . 1 1 55 55 PRO HB2 H 1 2.202 0.000 . 2 . . . . . . . . 5396 1 428 . 1 1 56 56 GLU N N 15 113.688 0.017 . 1 . . . . . . . . 5396 1 429 . 1 1 56 56 GLU H H 1 9.143 0.001 . 1 . . . . . . . . 5396 1 430 . 1 1 56 56 GLU HA H 1 3.886 0.000 . 1 . . . . . . . . 5396 1 431 . 1 1 56 56 GLU HB2 H 1 2.237 0.000 . 1 . . . . . . . . 5396 1 432 . 1 1 56 56 GLU HB3 H 1 2.383 0.004 . 1 . . . . . . . . 5396 1 433 . 1 1 57 57 ARG N N 15 112.610 0.038 . 1 . . . . . . . . 5396 1 434 . 1 1 57 57 ARG H H 1 7.694 0.003 . 1 . . . . . . . . 5396 1 435 . 1 1 57 57 ARG HA H 1 4.637 0.003 . 1 . . . . . . . . 5396 1 436 . 1 1 57 57 ARG HB2 H 1 2.520 0.003 . 1 . . . . . . . . 5396 1 437 . 1 1 57 57 ARG HB3 H 1 1.871 0.007 . 1 . . . . . . . . 5396 1 438 . 1 1 57 57 ARG HG2 H 1 1.081 0.007 . 2 . . . . . . . . 5396 1 439 . 1 1 57 57 ARG HG3 H 1 1.420 0.002 . 2 . . . . . . . . 5396 1 440 . 1 1 57 57 ARG HD2 H 1 2.524 0.004 . 2 . . . . . . . . 5396 1 441 . 1 1 57 57 ARG HD3 H 1 3.015 0.002 . 2 . . . . . . . . 5396 1 442 . 1 1 57 57 ARG HE H 1 5.952 0.001 . 1 . . . . . . . . 5396 1 443 . 1 1 57 57 ARG NE N 15 117.698 0.004 . 1 . . . . . . . . 5396 1 444 . 1 1 58 58 THR N N 15 119.109 0.053 . 1 . . . . . . . . 5396 1 445 . 1 1 58 58 THR H H 1 8.374 0.005 . 1 . . . . . . . . 5396 1 446 . 1 1 58 58 THR HA H 1 4.376 0.003 . 1 . . . . . . . . 5396 1 447 . 1 1 58 58 THR HB H 1 4.094 0.000 . 1 . . . . . . . . 5396 1 448 . 1 1 58 58 THR HG21 H 1 1.112 0.001 . 1 . . . . . . . . 5396 1 449 . 1 1 58 58 THR HG22 H 1 1.112 0.001 . 1 . . . . . . . . 5396 1 450 . 1 1 58 58 THR HG23 H 1 1.112 0.001 . 1 . . . . . . . . 5396 1 451 . 1 1 59 59 ASN N N 15 127.341 0.050 . 1 . . . . . . . . 5396 1 452 . 1 1 59 59 ASN H H 1 9.735 0.002 . 1 . . . . . . . . 5396 1 453 . 1 1 59 59 ASN HA H 1 5.040 0.002 . 1 . . . . . . . . 5396 1 454 . 1 1 59 59 ASN HB3 H 1 2.155 0.000 . 1 . . . . . . . . 5396 1 455 . 1 1 59 59 ASN HB2 H 1 3.040 0.000 . 1 . . . . . . . . 5396 1 456 . 1 1 59 59 ASN HD21 H 1 7.996 0.003 . 2 . . . . . . . . 5396 1 457 . 1 1 59 59 ASN HD22 H 1 6.842 0.009 . 2 . . . . . . . . 5396 1 458 . 1 1 59 59 ASN ND2 N 15 111.488 0.014 . 1 . . . . . . . . 5396 1 459 . 1 1 60 60 VAL N N 15 126.578 0.019 . 1 . . . . . . . . 5396 1 460 . 1 1 60 60 VAL H H 1 9.138 0.002 . 1 . . . . . . . . 5396 1 461 . 1 1 60 60 VAL HA H 1 4.727 0.003 . 1 . . . . . . . . 5396 1 462 . 1 1 60 60 VAL HB H 1 1.711 0.013 . 1 . . . . . . . . 5396 1 463 . 1 1 60 60 VAL HG11 H 1 0.523 0.000 . 1 . . . . . . . . 5396 1 464 . 1 1 60 60 VAL HG12 H 1 0.523 0.000 . 1 . . . . . . . . 5396 1 465 . 1 1 60 60 VAL HG13 H 1 0.523 0.000 . 1 . . . . . . . . 5396 1 466 . 1 1 60 60 VAL HG21 H 1 0.293 0.000 . 1 . . . . . . . . 5396 1 467 . 1 1 60 60 VAL HG22 H 1 0.293 0.000 . 1 . . . . . . . . 5396 1 468 . 1 1 60 60 VAL HG23 H 1 0.293 0.000 . 1 . . . . . . . . 5396 1 469 . 1 1 61 61 VAL N N 15 126.412 0.048 . 1 . . . . . . . . 5396 1 470 . 1 1 61 61 VAL H H 1 8.579 0.001 . 1 . . . . . . . . 5396 1 471 . 1 1 61 61 VAL HA H 1 4.520 0.002 . 1 . . . . . . . . 5396 1 472 . 1 1 61 61 VAL HB H 1 1.296 0.000 . 1 . . . . . . . . 5396 1 473 . 1 1 61 61 VAL HG11 H 1 0.336 0.002 . 1 . . . . . . . . 5396 1 474 . 1 1 61 61 VAL HG12 H 1 0.336 0.002 . 1 . . . . . . . . 5396 1 475 . 1 1 61 61 VAL HG13 H 1 0.336 0.002 . 1 . . . . . . . . 5396 1 476 . 1 1 61 61 VAL HG21 H 1 -0.218 0.002 . 1 . . . . . . . . 5396 1 477 . 1 1 61 61 VAL HG22 H 1 -0.218 0.002 . 1 . . . . . . . . 5396 1 478 . 1 1 61 61 VAL HG23 H 1 -0.218 0.002 . 1 . . . . . . . . 5396 1 479 . 1 1 62 62 LEU N N 15 127.655 0.032 . 1 . . . . . . . . 5396 1 480 . 1 1 62 62 LEU H H 1 7.638 0.002 . 1 . . . . . . . . 5396 1 481 . 1 1 62 62 LEU HA H 1 4.474 0.001 . 1 . . . . . . . . 5396 1 482 . 1 1 62 62 LEU HB2 H 1 0.463 0.000 . 2 . . . . . . . . 5396 1 483 . 1 1 62 62 LEU HB3 H 1 0.494 0.000 . 2 . . . . . . . . 5396 1 484 . 1 1 62 62 LEU HG H 1 0.458 0.000 . 1 . . . . . . . . 5396 1 485 . 1 1 62 62 LEU HD11 H 1 -0.068 0.001 . 2 . . . . . . . . 5396 1 486 . 1 1 62 62 LEU HD12 H 1 -0.068 0.001 . 2 . . . . . . . . 5396 1 487 . 1 1 62 62 LEU HD13 H 1 -0.068 0.001 . 2 . . . . . . . . 5396 1 488 . 1 1 62 62 LEU HD21 H 1 0.224 0.001 . 2 . . . . . . . . 5396 1 489 . 1 1 62 62 LEU HD22 H 1 0.224 0.001 . 2 . . . . . . . . 5396 1 490 . 1 1 62 62 LEU HD23 H 1 0.224 0.001 . 2 . . . . . . . . 5396 1 491 . 1 1 63 63 THR N N 15 117.752 0.054 . 1 . . . . . . . . 5396 1 492 . 1 1 63 63 THR H H 1 8.076 0.005 . 1 . . . . . . . . 5396 1 493 . 1 1 63 63 THR HA H 1 5.094 0.000 . 1 . . . . . . . . 5396 1 494 . 1 1 63 63 THR HB H 1 3.672 0.000 . 1 . . . . . . . . 5396 1 495 . 1 1 63 63 THR HG21 H 1 0.942 0.000 . 1 . . . . . . . . 5396 1 496 . 1 1 63 63 THR HG22 H 1 0.942 0.000 . 1 . . . . . . . . 5396 1 497 . 1 1 63 63 THR HG23 H 1 0.942 0.000 . 1 . . . . . . . . 5396 1 498 . 1 1 64 64 HIS N N 15 127.720 0.015 . 1 . . . . . . . . 5396 1 499 . 1 1 64 64 HIS H H 1 10.536 0.003 . 1 . . . . . . . . 5396 1 500 . 1 1 64 64 HIS HA H 1 5.015 0.001 . 1 . . . . . . . . 5396 1 501 . 1 1 64 64 HIS HB2 H 1 3.164 0.000 . 2 . . . . . . . . 5396 1 502 . 1 1 64 64 HIS HB3 H 1 3.324 0.000 . 2 . . . . . . . . 5396 1 503 . 1 1 64 64 HIS HE1 H 1 7.670 0.000 . 1 . . . . . . . . 5396 1 504 . 1 1 64 64 HIS HD2 H 1 7.193 0.002 . 1 . . . . . . . . 5396 1 505 . 1 1 65 65 GLN N N 15 122.858 0.050 . 1 . . . . . . . . 5396 1 506 . 1 1 65 65 GLN H H 1 9.293 0.001 . 1 . . . . . . . . 5396 1 507 . 1 1 65 65 GLN HA H 1 4.190 0.004 . 1 . . . . . . . . 5396 1 508 . 1 1 65 65 GLN HB2 H 1 2.227 0.000 . 2 . . . . . . . . 5396 1 509 . 1 1 65 65 GLN HB3 H 1 2.271 0.000 . 2 . . . . . . . . 5396 1 510 . 1 1 65 65 GLN HG2 H 1 2.606 0.003 . 2 . . . . . . . . 5396 1 511 . 1 1 65 65 GLN HG3 H 1 2.160 0.000 . 2 . . . . . . . . 5396 1 512 . 1 1 65 65 GLN HE21 H 1 6.977 0.003 . 2 . . . . . . . . 5396 1 513 . 1 1 65 65 GLN HE22 H 1 8.383 0.005 . 2 . . . . . . . . 5396 1 514 . 1 1 65 65 GLN NE2 N 15 113.692 0.050 . 1 . . . . . . . . 5396 1 515 . 1 1 66 66 GLU N N 15 127.111 0.026 . 1 . . . . . . . . 5396 1 516 . 1 1 66 66 GLU H H 1 8.837 0.001 . 1 . . . . . . . . 5396 1 517 . 1 1 66 66 GLU HA H 1 3.422 0.001 . 1 . . . . . . . . 5396 1 518 . 1 1 66 66 GLU HB2 H 1 1.894 0.004 . 2 . . . . . . . . 5396 1 519 . 1 1 66 66 GLU HB3 H 1 2.011 0.000 . 2 . . . . . . . . 5396 1 520 . 1 1 66 66 GLU HG2 H 1 1.980 0.000 . 2 . . . . . . . . 5396 1 521 . 1 1 66 66 GLU HG3 H 1 2.230 0.000 . 2 . . . . . . . . 5396 1 522 . 1 1 67 67 ASP N N 15 116.634 0.011 . 1 . . . . . . . . 5396 1 523 . 1 1 67 67 ASP H H 1 8.534 0.002 . 1 . . . . . . . . 5396 1 524 . 1 1 67 67 ASP HA H 1 4.683 0.005 . 1 . . . . . . . . 5396 1 525 . 1 1 67 67 ASP HB2 H 1 2.697 0.003 . 2 . . . . . . . . 5396 1 526 . 1 1 67 67 ASP HB3 H 1 2.783 0.000 . 2 . . . . . . . . 5396 1 527 . 1 1 68 68 TYR N N 15 121.443 0.022 . 1 . . . . . . . . 5396 1 528 . 1 1 68 68 TYR H H 1 7.150 0.003 . 1 . . . . . . . . 5396 1 529 . 1 1 68 68 TYR HA H 1 4.079 0.000 . 1 . . . . . . . . 5396 1 530 . 1 1 68 68 TYR HB2 H 1 3.102 0.000 . 1 . . . . . . . . 5396 1 531 . 1 1 68 68 TYR HB3 H 1 2.697 0.000 . 1 . . . . . . . . 5396 1 532 . 1 1 68 68 TYR HD1 H 1 6.841 0.001 . 3 . . . . . . . . 5396 1 533 . 1 1 68 68 TYR HE1 H 1 6.693 0.001 . 3 . . . . . . . . 5396 1 534 . 1 1 69 69 GLN N N 15 126.671 0.051 . 1 . . . . . . . . 5396 1 535 . 1 1 69 69 GLN H H 1 7.761 0.001 . 1 . . . . . . . . 5396 1 536 . 1 1 69 69 GLN HA H 1 4.300 0.000 . 1 . . . . . . . . 5396 1 537 . 1 1 69 69 GLN HB2 H 1 1.773 0.002 . 1 . . . . . . . . 5396 1 538 . 1 1 69 69 GLN HB3 H 1 1.911 0.002 . 1 . . . . . . . . 5396 1 539 . 1 1 69 69 GLN HG2 H 1 2.303 0.004 . 2 . . . . . . . . 5396 1 540 . 1 1 69 69 GLN HG3 H 1 2.678 0.000 . 2 . . . . . . . . 5396 1 541 . 1 1 69 69 GLN HE21 H 1 6.752 0.001 . 2 . . . . . . . . 5396 1 542 . 1 1 69 69 GLN HE22 H 1 7.363 0.000 . 2 . . . . . . . . 5396 1 543 . 1 1 69 69 GLN NE2 N 15 112.847 0.011 . 1 . . . . . . . . 5396 1 544 . 1 1 70 70 ALA N N 15 128.011 0.046 . 1 . . . . . . . . 5396 1 545 . 1 1 70 70 ALA H H 1 8.452 0.001 . 1 . . . . . . . . 5396 1 546 . 1 1 70 70 ALA HA H 1 4.444 0.004 . 1 . . . . . . . . 5396 1 547 . 1 1 70 70 ALA HB1 H 1 1.191 0.000 . 1 . . . . . . . . 5396 1 548 . 1 1 70 70 ALA HB2 H 1 1.191 0.000 . 1 . . . . . . . . 5396 1 549 . 1 1 70 70 ALA HB3 H 1 1.191 0.000 . 1 . . . . . . . . 5396 1 550 . 1 1 71 71 GLN N N 15 122.515 0.008 . 1 . . . . . . . . 5396 1 551 . 1 1 71 71 GLN H H 1 8.562 0.001 . 1 . . . . . . . . 5396 1 552 . 1 1 71 71 GLN HA H 1 4.063 0.000 . 1 . . . . . . . . 5396 1 553 . 1 1 71 71 GLN HB2 H 1 2.071 0.003 . 2 . . . . . . . . 5396 1 554 . 1 1 71 71 GLN HB3 H 1 2.074 0.000 . 2 . . . . . . . . 5396 1 555 . 1 1 71 71 GLN HG2 H 1 2.379 0.004 . 2 . . . . . . . . 5396 1 556 . 1 1 71 71 GLN HG3 H 1 2.383 0.000 . 2 . . . . . . . . 5396 1 557 . 1 1 71 71 GLN HE21 H 1 6.790 0.000 . 2 . . . . . . . . 5396 1 558 . 1 1 71 71 GLN HE22 H 1 7.463 0.001 . 2 . . . . . . . . 5396 1 559 . 1 1 71 71 GLN NE2 N 15 111.545 0.054 . 1 . . . . . . . . 5396 1 560 . 1 1 72 72 GLY N N 15 112.021 0.011 . 1 . . . . . . . . 5396 1 561 . 1 1 72 72 GLY H H 1 8.851 0.002 . 1 . . . . . . . . 5396 1 562 . 1 1 72 72 GLY HA2 H 1 4.288 0.001 . 2 . . . . . . . . 5396 1 563 . 1 1 72 72 GLY HA3 H 1 3.702 0.002 . 2 . . . . . . . . 5396 1 564 . 1 1 73 73 ALA N N 15 123.103 0.011 . 1 . . . . . . . . 5396 1 565 . 1 1 73 73 ALA H H 1 7.908 0.002 . 1 . . . . . . . . 5396 1 566 . 1 1 73 73 ALA HA H 1 4.756 0.003 . 1 . . . . . . . . 5396 1 567 . 1 1 73 73 ALA HB1 H 1 1.188 0.005 . 1 . . . . . . . . 5396 1 568 . 1 1 73 73 ALA HB2 H 1 1.188 0.005 . 1 . . . . . . . . 5396 1 569 . 1 1 73 73 ALA HB3 H 1 1.188 0.005 . 1 . . . . . . . . 5396 1 570 . 1 1 74 74 VAL N N 15 123.126 0.027 . 1 . . . . . . . . 5396 1 571 . 1 1 74 74 VAL H H 1 8.803 0.006 . 1 . . . . . . . . 5396 1 572 . 1 1 74 74 VAL HA H 1 3.922 0.003 . 1 . . . . . . . . 5396 1 573 . 1 1 74 74 VAL HB H 1 1.672 0.007 . 1 . . . . . . . . 5396 1 574 . 1 1 74 74 VAL HG11 H 1 0.386 0.002 . 1 . . . . . . . . 5396 1 575 . 1 1 74 74 VAL HG12 H 1 0.386 0.002 . 1 . . . . . . . . 5396 1 576 . 1 1 74 74 VAL HG13 H 1 0.386 0.002 . 1 . . . . . . . . 5396 1 577 . 1 1 74 74 VAL HG21 H 1 0.588 0.000 . 1 . . . . . . . . 5396 1 578 . 1 1 74 74 VAL HG22 H 1 0.588 0.000 . 1 . . . . . . . . 5396 1 579 . 1 1 74 74 VAL HG23 H 1 0.588 0.000 . 1 . . . . . . . . 5396 1 580 . 1 1 75 75 VAL N N 15 127.944 0.004 . 1 . . . . . . . . 5396 1 581 . 1 1 75 75 VAL H H 1 8.330 0.003 . 1 . . . . . . . . 5396 1 582 . 1 1 75 75 VAL HA H 1 4.413 0.004 . 1 . . . . . . . . 5396 1 583 . 1 1 75 75 VAL HB H 1 1.945 0.006 . 1 . . . . . . . . 5396 1 584 . 1 1 75 75 VAL HG11 H 1 0.742 0.004 . 1 . . . . . . . . 5396 1 585 . 1 1 75 75 VAL HG12 H 1 0.742 0.004 . 1 . . . . . . . . 5396 1 586 . 1 1 75 75 VAL HG13 H 1 0.742 0.004 . 1 . . . . . . . . 5396 1 587 . 1 1 75 75 VAL HG21 H 1 0.875 0.001 . 1 . . . . . . . . 5396 1 588 . 1 1 75 75 VAL HG22 H 1 0.875 0.001 . 1 . . . . . . . . 5396 1 589 . 1 1 75 75 VAL HG23 H 1 0.875 0.001 . 1 . . . . . . . . 5396 1 590 . 1 1 76 76 VAL N N 15 120.385 0.020 . 1 . . . . . . . . 5396 1 591 . 1 1 76 76 VAL H H 1 8.571 0.003 . 1 . . . . . . . . 5396 1 592 . 1 1 76 76 VAL HA H 1 4.365 0.002 . 1 . . . . . . . . 5396 1 593 . 1 1 76 76 VAL HB H 1 2.122 0.006 . 1 . . . . . . . . 5396 1 594 . 1 1 76 76 VAL HG11 H 1 0.452 0.002 . 1 . . . . . . . . 5396 1 595 . 1 1 76 76 VAL HG12 H 1 0.452 0.002 . 1 . . . . . . . . 5396 1 596 . 1 1 76 76 VAL HG13 H 1 0.452 0.002 . 1 . . . . . . . . 5396 1 597 . 1 1 76 76 VAL HG21 H 1 0.626 0.002 . 1 . . . . . . . . 5396 1 598 . 1 1 76 76 VAL HG22 H 1 0.626 0.002 . 1 . . . . . . . . 5396 1 599 . 1 1 76 76 VAL HG23 H 1 0.626 0.002 . 1 . . . . . . . . 5396 1 600 . 1 1 77 77 HIS N N 15 113.377 0.006 . 1 . . . . . . . . 5396 1 601 . 1 1 77 77 HIS H H 1 8.651 0.001 . 1 . . . . . . . . 5396 1 602 . 1 1 77 77 HIS HA H 1 5.822 0.001 . 1 . . . . . . . . 5396 1 603 . 1 1 77 77 HIS HB2 H 1 3.129 0.001 . 1 . . . . . . . . 5396 1 604 . 1 1 77 77 HIS HB3 H 1 3.692 0.000 . 1 . . . . . . . . 5396 1 605 . 1 1 77 77 HIS HE1 H 1 8.401 0.000 . 1 . . . . . . . . 5396 1 606 . 1 1 77 77 HIS HD2 H 1 7.310 0.000 . 1 . . . . . . . . 5396 1 607 . 1 1 78 78 ASP N N 15 113.980 0.027 . 1 . . . . . . . . 5396 1 608 . 1 1 78 78 ASP H H 1 7.435 0.002 . 1 . . . . . . . . 5396 1 609 . 1 1 78 78 ASP HA H 1 4.885 0.000 . 1 . . . . . . . . 5396 1 610 . 1 1 78 78 ASP HB2 H 1 3.048 0.004 . 2 . . . . . . . . 5396 1 611 . 1 1 78 78 ASP HB3 H 1 3.195 0.007 . 2 . . . . . . . . 5396 1 612 . 1 1 79 79 VAL N N 15 118.526 0.019 . 1 . . . . . . . . 5396 1 613 . 1 1 79 79 VAL H H 1 8.438 0.001 . 1 . . . . . . . . 5396 1 614 . 1 1 79 79 VAL HA H 1 3.365 0.000 . 1 . . . . . . . . 5396 1 615 . 1 1 79 79 VAL HB H 1 1.836 0.000 . 1 . . . . . . . . 5396 1 616 . 1 1 79 79 VAL HG11 H 1 0.545 0.000 . 2 . . . . . . . . 5396 1 617 . 1 1 79 79 VAL HG12 H 1 0.545 0.000 . 2 . . . . . . . . 5396 1 618 . 1 1 79 79 VAL HG13 H 1 0.545 0.000 . 2 . . . . . . . . 5396 1 619 . 1 1 79 79 VAL HG21 H 1 0.627 0.000 . 2 . . . . . . . . 5396 1 620 . 1 1 79 79 VAL HG22 H 1 0.627 0.000 . 2 . . . . . . . . 5396 1 621 . 1 1 79 79 VAL HG23 H 1 0.627 0.000 . 2 . . . . . . . . 5396 1 622 . 1 1 80 80 ALA N N 15 122.897 0.023 . 1 . . . . . . . . 5396 1 623 . 1 1 80 80 ALA H H 1 8.337 0.001 . 1 . . . . . . . . 5396 1 624 . 1 1 80 80 ALA HA H 1 4.333 0.000 . 1 . . . . . . . . 5396 1 625 . 1 1 80 80 ALA HB1 H 1 1.536 0.000 . 1 . . . . . . . . 5396 1 626 . 1 1 80 80 ALA HB2 H 1 1.536 0.000 . 1 . . . . . . . . 5396 1 627 . 1 1 80 80 ALA HB3 H 1 1.536 0.000 . 1 . . . . . . . . 5396 1 628 . 1 1 81 81 ALA N N 15 120.896 0.051 . 1 . . . . . . . . 5396 1 629 . 1 1 81 81 ALA H H 1 8.381 0.003 . 1 . . . . . . . . 5396 1 630 . 1 1 81 81 ALA HA H 1 4.309 0.005 . 1 . . . . . . . . 5396 1 631 . 1 1 81 81 ALA HB1 H 1 1.652 0.002 . 1 . . . . . . . . 5396 1 632 . 1 1 81 81 ALA HB2 H 1 1.652 0.002 . 1 . . . . . . . . 5396 1 633 . 1 1 81 81 ALA HB3 H 1 1.652 0.002 . 1 . . . . . . . . 5396 1 634 . 1 1 82 82 VAL N N 15 120.087 0.050 . 1 . . . . . . . . 5396 1 635 . 1 1 82 82 VAL H H 1 7.733 0.002 . 1 . . . . . . . . 5396 1 636 . 1 1 82 82 VAL HA H 1 3.454 0.004 . 1 . . . . . . . . 5396 1 637 . 1 1 82 82 VAL HB H 1 2.481 0.003 . 1 . . . . . . . . 5396 1 638 . 1 1 82 82 VAL HG11 H 1 0.662 0.004 . 1 . . . . . . . . 5396 1 639 . 1 1 82 82 VAL HG12 H 1 0.662 0.004 . 1 . . . . . . . . 5396 1 640 . 1 1 82 82 VAL HG13 H 1 0.662 0.004 . 1 . . . . . . . . 5396 1 641 . 1 1 82 82 VAL HG21 H 1 1.007 0.000 . 1 . . . . . . . . 5396 1 642 . 1 1 82 82 VAL HG22 H 1 1.007 0.000 . 1 . . . . . . . . 5396 1 643 . 1 1 82 82 VAL HG23 H 1 1.007 0.000 . 1 . . . . . . . . 5396 1 644 . 1 1 83 83 PHE N N 15 117.734 0.020 . 1 . . . . . . . . 5396 1 645 . 1 1 83 83 PHE H H 1 7.535 0.003 . 1 . . . . . . . . 5396 1 646 . 1 1 83 83 PHE HA H 1 4.478 0.000 . 1 . . . . . . . . 5396 1 647 . 1 1 83 83 PHE HB2 H 1 3.008 0.000 . 1 . . . . . . . . 5396 1 648 . 1 1 83 83 PHE HB3 H 1 3.347 0.000 . 1 . . . . . . . . 5396 1 649 . 1 1 83 83 PHE HD1 H 1 7.377 0.002 . 3 . . . . . . . . 5396 1 650 . 1 1 83 83 PHE HE1 H 1 7.427 0.001 . 3 . . . . . . . . 5396 1 651 . 1 1 84 84 ALA N N 15 122.541 0.011 . 1 . . . . . . . . 5396 1 652 . 1 1 84 84 ALA H H 1 8.561 0.001 . 1 . . . . . . . . 5396 1 653 . 1 1 84 84 ALA HA H 1 4.230 0.005 . 1 . . . . . . . . 5396 1 654 . 1 1 84 84 ALA HB1 H 1 1.572 0.005 . 1 . . . . . . . . 5396 1 655 . 1 1 84 84 ALA HB2 H 1 1.572 0.005 . 1 . . . . . . . . 5396 1 656 . 1 1 84 84 ALA HB3 H 1 1.572 0.005 . 1 . . . . . . . . 5396 1 657 . 1 1 85 85 TYR N N 15 120.163 0.037 . 1 . . . . . . . . 5396 1 658 . 1 1 85 85 TYR H H 1 7.865 0.001 . 1 . . . . . . . . 5396 1 659 . 1 1 85 85 TYR HA H 1 4.114 0.000 . 1 . . . . . . . . 5396 1 660 . 1 1 85 85 TYR HB3 H 1 3.166 0.005 . 1 . . . . . . . . 5396 1 661 . 1 1 85 85 TYR HB2 H 1 3.241 0.000 . 1 . . . . . . . . 5396 1 662 . 1 1 85 85 TYR HD1 H 1 6.967 0.001 . 3 . . . . . . . . 5396 1 663 . 1 1 85 85 TYR HE1 H 1 6.537 0.001 . 3 . . . . . . . . 5396 1 664 . 1 1 86 86 ALA N N 15 122.803 0.019 . 1 . . . . . . . . 5396 1 665 . 1 1 86 86 ALA H H 1 8.783 0.002 . 1 . . . . . . . . 5396 1 666 . 1 1 86 86 ALA HA H 1 3.946 0.000 . 1 . . . . . . . . 5396 1 667 . 1 1 86 86 ALA HB1 H 1 1.717 0.000 . 1 . . . . . . . . 5396 1 668 . 1 1 86 86 ALA HB2 H 1 1.717 0.000 . 1 . . . . . . . . 5396 1 669 . 1 1 86 86 ALA HB3 H 1 1.717 0.000 . 1 . . . . . . . . 5396 1 670 . 1 1 87 87 LYS N N 15 117.731 0.022 . 1 . . . . . . . . 5396 1 671 . 1 1 87 87 LYS H H 1 8.138 0.003 . 1 . . . . . . . . 5396 1 672 . 1 1 87 87 LYS HA H 1 4.071 0.000 . 1 . . . . . . . . 5396 1 673 . 1 1 87 87 LYS HB2 H 1 1.996 0.000 . 2 . . . . . . . . 5396 1 674 . 1 1 87 87 LYS HB3 H 1 1.979 0.000 . 2 . . . . . . . . 5396 1 675 . 1 1 87 87 LYS HG2 H 1 1.715 0.003 . 2 . . . . . . . . 5396 1 676 . 1 1 87 87 LYS HG3 H 1 1.700 0.000 . 2 . . . . . . . . 5396 1 677 . 1 1 88 88 GLN N N 15 114.762 0.025 . 1 . . . . . . . . 5396 1 678 . 1 1 88 88 GLN H H 1 7.250 0.002 . 1 . . . . . . . . 5396 1 679 . 1 1 88 88 GLN HA H 1 4.084 0.003 . 1 . . . . . . . . 5396 1 680 . 1 1 88 88 GLN HB2 H 1 1.855 0.000 . 2 . . . . . . . . 5396 1 681 . 1 1 88 88 GLN HB3 H 1 1.845 0.000 . 2 . . . . . . . . 5396 1 682 . 1 1 88 88 GLN HG2 H 1 2.301 0.006 . 2 . . . . . . . . 5396 1 683 . 1 1 88 88 GLN HG3 H 1 2.448 0.000 . 2 . . . . . . . . 5396 1 684 . 1 1 88 88 GLN HE21 H 1 6.803 0.000 . 2 . . . . . . . . 5396 1 685 . 1 1 88 88 GLN HE22 H 1 7.274 0.001 . 2 . . . . . . . . 5396 1 686 . 1 1 88 88 GLN NE2 N 15 111.483 0.011 . 1 . . . . . . . . 5396 1 687 . 1 1 89 89 HIS N N 15 117.710 0.008 . 1 . . . . . . . . 5396 1 688 . 1 1 89 89 HIS H H 1 7.506 0.003 . 1 . . . . . . . . 5396 1 689 . 1 1 89 89 HIS HA H 1 4.792 0.002 . 1 . . . . . . . . 5396 1 690 . 1 1 89 89 HIS HB2 H 1 2.681 0.000 . 1 . . . . . . . . 5396 1 691 . 1 1 89 89 HIS HB3 H 1 3.451 0.000 . 1 . . . . . . . . 5396 1 692 . 1 1 89 89 HIS HE1 H 1 8.270 0.000 . 1 . . . . . . . . 5396 1 693 . 1 1 89 89 HIS HD2 H 1 6.541 0.001 . 1 . . . . . . . . 5396 1 694 . 1 1 90 90 PRO HB2 H 1 2.087 0.000 . 2 . . . . . . . . 5396 1 695 . 1 1 90 90 PRO HB3 H 1 2.228 0.000 . 2 . . . . . . . . 5396 1 696 . 1 1 90 90 PRO HG2 H 1 1.874 0.000 . 2 . . . . . . . . 5396 1 697 . 1 1 90 90 PRO HG3 H 1 1.989 0.000 . 2 . . . . . . . . 5396 1 698 . 1 1 90 90 PRO HD2 H 1 3.309 0.000 . 2 . . . . . . . . 5396 1 699 . 1 1 90 90 PRO HD3 H 1 3.485 0.000 . 2 . . . . . . . . 5396 1 700 . 1 1 91 91 ASP N N 15 116.831 0.019 . 1 . . . . . . . . 5396 1 701 . 1 1 91 91 ASP H H 1 8.874 0.001 . 1 . . . . . . . . 5396 1 702 . 1 1 91 91 ASP HA H 1 4.530 0.001 . 1 . . . . . . . . 5396 1 703 . 1 1 91 91 ASP HB2 H 1 2.730 0.000 . 2 . . . . . . . . 5396 1 704 . 1 1 91 91 ASP HB3 H 1 2.724 0.000 . 2 . . . . . . . . 5396 1 705 . 1 1 92 92 GLN N N 15 119.266 0.029 . 1 . . . . . . . . 5396 1 706 . 1 1 92 92 GLN H H 1 7.805 0.002 . 1 . . . . . . . . 5396 1 707 . 1 1 92 92 GLN HA H 1 4.861 0.003 . 1 . . . . . . . . 5396 1 708 . 1 1 92 92 GLN HB2 H 1 2.217 0.001 . 1 . . . . . . . . 5396 1 709 . 1 1 92 92 GLN HB3 H 1 2.008 0.004 . 1 . . . . . . . . 5396 1 710 . 1 1 92 92 GLN HG2 H 1 2.364 0.003 . 2 . . . . . . . . 5396 1 711 . 1 1 92 92 GLN HG3 H 1 2.211 0.000 . 2 . . . . . . . . 5396 1 712 . 1 1 92 92 GLN HE21 H 1 6.163 0.002 . 2 . . . . . . . . 5396 1 713 . 1 1 92 92 GLN HE22 H 1 6.934 0.000 . 2 . . . . . . . . 5396 1 714 . 1 1 92 92 GLN NE2 N 15 108.296 0.048 . 1 . . . . . . . . 5396 1 715 . 1 1 93 93 GLU N N 15 121.996 0.008 . 1 . . . . . . . . 5396 1 716 . 1 1 93 93 GLU H H 1 8.334 0.001 . 1 . . . . . . . . 5396 1 717 . 1 1 93 93 GLU HA H 1 4.362 0.003 . 1 . . . . . . . . 5396 1 718 . 1 1 93 93 GLU HB2 H 1 1.804 0.002 . 1 . . . . . . . . 5396 1 719 . 1 1 93 93 GLU HB3 H 1 2.035 0.000 . 1 . . . . . . . . 5396 1 720 . 1 1 93 93 GLU HG2 H 1 2.352 0.002 . 2 . . . . . . . . 5396 1 721 . 1 1 93 93 GLU HG3 H 1 2.360 0.000 . 2 . . . . . . . . 5396 1 722 . 1 1 94 94 LEU N N 15 123.394 0.015 . 1 . . . . . . . . 5396 1 723 . 1 1 94 94 LEU H H 1 8.468 0.000 . 1 . . . . . . . . 5396 1 724 . 1 1 94 94 LEU HA H 1 4.914 0.004 . 1 . . . . . . . . 5396 1 725 . 1 1 94 94 LEU HB2 H 1 1.523 0.002 . 2 . . . . . . . . 5396 1 726 . 1 1 94 94 LEU HB3 H 1 1.700 0.000 . 2 . . . . . . . . 5396 1 727 . 1 1 94 94 LEU HG H 1 1.416 0.000 . 1 . . . . . . . . 5396 1 728 . 1 1 94 94 LEU HD11 H 1 0.761 0.000 . 2 . . . . . . . . 5396 1 729 . 1 1 94 94 LEU HD12 H 1 0.761 0.000 . 2 . . . . . . . . 5396 1 730 . 1 1 94 94 LEU HD13 H 1 0.761 0.000 . 2 . . . . . . . . 5396 1 731 . 1 1 94 94 LEU HD21 H 1 0.764 0.001 . 2 . . . . . . . . 5396 1 732 . 1 1 94 94 LEU HD22 H 1 0.764 0.001 . 2 . . . . . . . . 5396 1 733 . 1 1 94 94 LEU HD23 H 1 0.764 0.001 . 2 . . . . . . . . 5396 1 734 . 1 1 95 95 VAL N N 15 127.124 0.004 . 1 . . . . . . . . 5396 1 735 . 1 1 95 95 VAL H H 1 9.432 0.003 . 1 . . . . . . . . 5396 1 736 . 1 1 95 95 VAL HA H 1 4.789 0.001 . 1 . . . . . . . . 5396 1 737 . 1 1 95 95 VAL HB H 1 1.909 0.003 . 1 . . . . . . . . 5396 1 738 . 1 1 95 95 VAL HG11 H 1 0.895 0.002 . 2 . . . . . . . . 5396 1 739 . 1 1 95 95 VAL HG12 H 1 0.895 0.002 . 2 . . . . . . . . 5396 1 740 . 1 1 95 95 VAL HG13 H 1 0.895 0.002 . 2 . . . . . . . . 5396 1 741 . 1 1 95 95 VAL HG21 H 1 0.903 0.000 . 2 . . . . . . . . 5396 1 742 . 1 1 95 95 VAL HG22 H 1 0.903 0.000 . 2 . . . . . . . . 5396 1 743 . 1 1 95 95 VAL HG23 H 1 0.903 0.000 . 2 . . . . . . . . 5396 1 744 . 1 1 96 96 ILE N N 15 127.994 0.029 . 1 . . . . . . . . 5396 1 745 . 1 1 96 96 ILE H H 1 9.718 0.004 . 1 . . . . . . . . 5396 1 746 . 1 1 96 96 ILE HA H 1 4.317 0.001 . 1 . . . . . . . . 5396 1 747 . 1 1 96 96 ILE HB H 1 2.609 0.001 . 1 . . . . . . . . 5396 1 748 . 1 1 96 96 ILE HG12 H 1 1.428 0.000 . 2 . . . . . . . . 5396 1 749 . 1 1 96 96 ILE HG13 H 1 0.903 0.005 . 2 . . . . . . . . 5396 1 750 . 1 1 96 96 ILE HG21 H 1 0.450 0.000 . 1 . . . . . . . . 5396 1 751 . 1 1 96 96 ILE HG22 H 1 0.450 0.000 . 1 . . . . . . . . 5396 1 752 . 1 1 96 96 ILE HG23 H 1 0.450 0.000 . 1 . . . . . . . . 5396 1 753 . 1 1 96 96 ILE HD11 H 1 -0.143 0.002 . 1 . . . . . . . . 5396 1 754 . 1 1 96 96 ILE HD12 H 1 -0.143 0.002 . 1 . . . . . . . . 5396 1 755 . 1 1 96 96 ILE HD13 H 1 -0.143 0.002 . 1 . . . . . . . . 5396 1 756 . 1 1 97 97 ALA N N 15 128.826 0.050 . 1 . . . . . . . . 5396 1 757 . 1 1 97 97 ALA H H 1 9.129 0.001 . 1 . . . . . . . . 5396 1 758 . 1 1 97 97 ALA HA H 1 5.576 0.002 . 1 . . . . . . . . 5396 1 759 . 1 1 97 97 ALA HB1 H 1 1.689 0.002 . 1 . . . . . . . . 5396 1 760 . 1 1 97 97 ALA HB2 H 1 1.689 0.002 . 1 . . . . . . . . 5396 1 761 . 1 1 97 97 ALA HB3 H 1 1.689 0.002 . 1 . . . . . . . . 5396 1 762 . 1 1 98 98 GLY N N 15 100.999 0.028 . 1 . . . . . . . . 5396 1 763 . 1 1 98 98 GLY H H 1 5.860 0.003 . 1 . . . . . . . . 5396 1 764 . 1 1 98 98 GLY HA2 H 1 4.158 0.000 . 2 . . . . . . . . 5396 1 765 . 1 1 98 98 GLY HA3 H 1 2.001 0.001 . 2 . . . . . . . . 5396 1 766 . 1 1 99 99 GLY N N 15 110.968 0.020 . 1 . . . . . . . . 5396 1 767 . 1 1 99 99 GLY H H 1 7.833 0.002 . 1 . . . . . . . . 5396 1 768 . 1 1 99 99 GLY HA2 H 1 3.442 0.005 . 2 . . . . . . . . 5396 1 769 . 1 1 99 99 GLY HA3 H 1 3.842 0.000 . 2 . . . . . . . . 5396 1 770 . 1 1 100 100 ALA N N 15 122.585 0.014 . 1 . . . . . . . . 5396 1 771 . 1 1 100 100 ALA H H 1 6.789 0.001 . 1 . . . . . . . . 5396 1 772 . 1 1 100 100 ALA HA H 1 3.985 0.000 . 1 . . . . . . . . 5396 1 773 . 1 1 100 100 ALA HB1 H 1 1.487 0.004 . 1 . . . . . . . . 5396 1 774 . 1 1 100 100 ALA HB2 H 1 1.487 0.004 . 1 . . . . . . . . 5396 1 775 . 1 1 100 100 ALA HB3 H 1 1.487 0.004 . 1 . . . . . . . . 5396 1 776 . 1 1 101 101 GLN N N 15 120.429 0.028 . 1 . . . . . . . . 5396 1 777 . 1 1 101 101 GLN H H 1 9.731 0.001 . 1 . . . . . . . . 5396 1 778 . 1 1 101 101 GLN HA H 1 4.056 0.002 . 1 . . . . . . . . 5396 1 779 . 1 1 101 101 GLN HB2 H 1 2.338 0.002 . 1 . . . . . . . . 5396 1 780 . 1 1 101 101 GLN HB3 H 1 2.621 0.001 . 1 . . . . . . . . 5396 1 781 . 1 1 101 101 GLN HG2 H 1 2.424 0.000 . 2 . . . . . . . . 5396 1 782 . 1 1 101 101 GLN HG3 H 1 3.073 0.000 . 2 . . . . . . . . 5396 1 783 . 1 1 101 101 GLN HE21 H 1 6.907 0.000 . 2 . . . . . . . . 5396 1 784 . 1 1 101 101 GLN HE22 H 1 7.416 0.001 . 2 . . . . . . . . 5396 1 785 . 1 1 101 101 GLN NE2 N 15 110.162 0.026 . 1 . . . . . . . . 5396 1 786 . 1 1 102 102 ILE N N 15 125.196 0.053 . 1 . . . . . . . . 5396 1 787 . 1 1 102 102 ILE H H 1 7.222 0.005 . 1 . . . . . . . . 5396 1 788 . 1 1 102 102 ILE HA H 1 3.749 0.000 . 1 . . . . . . . . 5396 1 789 . 1 1 102 102 ILE HB H 1 1.401 0.011 . 1 . . . . . . . . 5396 1 790 . 1 1 102 102 ILE HG12 H 1 1.420 0.002 . 2 . . . . . . . . 5396 1 791 . 1 1 102 102 ILE HG13 H 1 0.689 0.002 . 2 . . . . . . . . 5396 1 792 . 1 1 102 102 ILE HG21 H 1 0.464 0.003 . 1 . . . . . . . . 5396 1 793 . 1 1 102 102 ILE HG22 H 1 0.464 0.003 . 1 . . . . . . . . 5396 1 794 . 1 1 102 102 ILE HG23 H 1 0.464 0.003 . 1 . . . . . . . . 5396 1 795 . 1 1 102 102 ILE HD11 H 1 0.085 0.001 . 1 . . . . . . . . 5396 1 796 . 1 1 102 102 ILE HD12 H 1 0.085 0.001 . 1 . . . . . . . . 5396 1 797 . 1 1 102 102 ILE HD13 H 1 0.085 0.001 . 1 . . . . . . . . 5396 1 798 . 1 1 103 103 PHE N N 15 120.957 0.021 . 1 . . . . . . . . 5396 1 799 . 1 1 103 103 PHE H H 1 8.445 0.003 . 1 . . . . . . . . 5396 1 800 . 1 1 103 103 PHE HA H 1 4.118 0.001 . 1 . . . . . . . . 5396 1 801 . 1 1 103 103 PHE HB2 H 1 2.724 0.000 . 1 . . . . . . . . 5396 1 802 . 1 1 103 103 PHE HB3 H 1 2.528 0.002 . 1 . . . . . . . . 5396 1 803 . 1 1 103 103 PHE HD1 H 1 5.839 0.000 . 3 . . . . . . . . 5396 1 804 . 1 1 103 103 PHE HE1 H 1 6.879 0.004 . 3 . . . . . . . . 5396 1 805 . 1 1 103 103 PHE HZ H 1 7.548 0.005 . 1 . . . . . . . . 5396 1 806 . 1 1 104 104 THR N N 15 114.778 0.027 . 1 . . . . . . . . 5396 1 807 . 1 1 104 104 THR H H 1 8.197 0.002 . 1 . . . . . . . . 5396 1 808 . 1 1 104 104 THR HA H 1 3.764 0.000 . 1 . . . . . . . . 5396 1 809 . 1 1 104 104 THR HB H 1 4.531 0.000 . 1 . . . . . . . . 5396 1 810 . 1 1 104 104 THR HG21 H 1 1.266 0.010 . 1 . . . . . . . . 5396 1 811 . 1 1 104 104 THR HG22 H 1 1.266 0.010 . 1 . . . . . . . . 5396 1 812 . 1 1 104 104 THR HG23 H 1 1.266 0.010 . 1 . . . . . . . . 5396 1 813 . 1 1 105 105 ALA N N 15 122.878 0.053 . 1 . . . . . . . . 5396 1 814 . 1 1 105 105 ALA H H 1 7.716 0.003 . 1 . . . . . . . . 5396 1 815 . 1 1 105 105 ALA HA H 1 4.117 0.000 . 1 . . . . . . . . 5396 1 816 . 1 1 105 105 ALA HB1 H 1 1.352 0.001 . 1 . . . . . . . . 5396 1 817 . 1 1 105 105 ALA HB2 H 1 1.352 0.001 . 1 . . . . . . . . 5396 1 818 . 1 1 105 105 ALA HB3 H 1 1.352 0.001 . 1 . . . . . . . . 5396 1 819 . 1 1 106 106 PHE N N 15 112.592 0.017 . 1 . . . . . . . . 5396 1 820 . 1 1 106 106 PHE H H 1 7.544 0.005 . 1 . . . . . . . . 5396 1 821 . 1 1 106 106 PHE HA H 1 4.915 0.000 . 1 . . . . . . . . 5396 1 822 . 1 1 106 106 PHE HB2 H 1 2.972 0.002 . 1 . . . . . . . . 5396 1 823 . 1 1 106 106 PHE HB3 H 1 3.863 0.001 . 1 . . . . . . . . 5396 1 824 . 1 1 106 106 PHE HD1 H 1 7.611 0.001 . 3 . . . . . . . . 5396 1 825 . 1 1 106 106 PHE HE1 H 1 6.684 0.001 . 3 . . . . . . . . 5396 1 826 . 1 1 106 106 PHE HZ H 1 6.771 0.000 . 1 . . . . . . . . 5396 1 827 . 1 1 107 107 LYS N N 15 120.401 0.006 . 1 . . . . . . . . 5396 1 828 . 1 1 107 107 LYS H H 1 7.520 0.003 . 1 . . . . . . . . 5396 1 829 . 1 1 107 107 LYS HA H 1 4.070 0.000 . 1 . . . . . . . . 5396 1 830 . 1 1 107 107 LYS HB2 H 1 1.969 0.006 . 2 . . . . . . . . 5396 1 831 . 1 1 107 107 LYS HB3 H 1 2.104 0.001 . 2 . . . . . . . . 5396 1 832 . 1 1 107 107 LYS HG2 H 1 1.635 0.000 . 2 . . . . . . . . 5396 1 833 . 1 1 107 107 LYS HG3 H 1 1.365 0.000 . 2 . . . . . . . . 5396 1 834 . 1 1 107 107 LYS HD2 H 1 1.752 0.000 . 2 . . . . . . . . 5396 1 835 . 1 1 108 108 ASP N N 15 118.285 0.037 . 1 . . . . . . . . 5396 1 836 . 1 1 108 108 ASP H H 1 8.589 0.001 . 1 . . . . . . . . 5396 1 837 . 1 1 108 108 ASP HA H 1 4.808 0.004 . 1 . . . . . . . . 5396 1 838 . 1 1 108 108 ASP HB2 H 1 2.540 0.001 . 1 . . . . . . . . 5396 1 839 . 1 1 108 108 ASP HB3 H 1 2.822 0.002 . 1 . . . . . . . . 5396 1 840 . 1 1 109 109 ASP N N 15 118.222 0.014 . 1 . . . . . . . . 5396 1 841 . 1 1 109 109 ASP H H 1 7.983 0.001 . 1 . . . . . . . . 5396 1 842 . 1 1 109 109 ASP HA H 1 4.925 0.003 . 1 . . . . . . . . 5396 1 843 . 1 1 109 109 ASP HB2 H 1 2.657 0.000 . 1 . . . . . . . . 5396 1 844 . 1 1 109 109 ASP HB3 H 1 3.121 0.000 . 1 . . . . . . . . 5396 1 845 . 1 1 110 110 VAL N N 15 117.100 0.053 . 1 . . . . . . . . 5396 1 846 . 1 1 110 110 VAL H H 1 6.977 0.001 . 1 . . . . . . . . 5396 1 847 . 1 1 110 110 VAL HA H 1 3.921 0.004 . 1 . . . . . . . . 5396 1 848 . 1 1 110 110 VAL HB H 1 1.289 0.000 . 1 . . . . . . . . 5396 1 849 . 1 1 110 110 VAL HG21 H 1 0.389 0.007 . 1 . . . . . . . . 5396 1 850 . 1 1 110 110 VAL HG22 H 1 0.389 0.007 . 1 . . . . . . . . 5396 1 851 . 1 1 110 110 VAL HG23 H 1 0.389 0.007 . 1 . . . . . . . . 5396 1 852 . 1 1 110 110 VAL HG11 H 1 0.439 0.007 . 1 . . . . . . . . 5396 1 853 . 1 1 110 110 VAL HG12 H 1 0.439 0.007 . 1 . . . . . . . . 5396 1 854 . 1 1 110 110 VAL HG13 H 1 0.439 0.007 . 1 . . . . . . . . 5396 1 855 . 1 1 111 111 ASP N N 15 121.421 0.031 . 1 . . . . . . . . 5396 1 856 . 1 1 111 111 ASP H H 1 8.492 0.002 . 1 . . . . . . . . 5396 1 857 . 1 1 111 111 ASP HA H 1 5.000 0.005 . 1 . . . . . . . . 5396 1 858 . 1 1 111 111 ASP HB3 H 1 2.988 0.002 . 1 . . . . . . . . 5396 1 859 . 1 1 111 111 ASP HB2 H 1 2.721 0.006 . 1 . . . . . . . . 5396 1 860 . 1 1 112 112 THR N N 15 117.725 0.021 . 1 . . . . . . . . 5396 1 861 . 1 1 112 112 THR H H 1 7.728 0.001 . 1 . . . . . . . . 5396 1 862 . 1 1 112 112 THR HA H 1 5.561 0.004 . 1 . . . . . . . . 5396 1 863 . 1 1 112 112 THR HB H 1 3.924 0.002 . 1 . . . . . . . . 5396 1 864 . 1 1 112 112 THR HG21 H 1 1.409 0.000 . 1 . . . . . . . . 5396 1 865 . 1 1 112 112 THR HG22 H 1 1.409 0.000 . 1 . . . . . . . . 5396 1 866 . 1 1 112 112 THR HG23 H 1 1.409 0.000 . 1 . . . . . . . . 5396 1 867 . 1 1 113 113 LEU N N 15 125.263 0.009 . 1 . . . . . . . . 5396 1 868 . 1 1 113 113 LEU H H 1 9.571 0.009 . 1 . . . . . . . . 5396 1 869 . 1 1 113 113 LEU HA H 1 5.039 0.002 . 1 . . . . . . . . 5396 1 870 . 1 1 113 113 LEU HB2 H 1 1.888 0.001 . 1 . . . . . . . . 5396 1 871 . 1 1 113 113 LEU HB3 H 1 1.418 0.004 . 1 . . . . . . . . 5396 1 872 . 1 1 113 113 LEU HG H 1 0.912 0.003 . 1 . . . . . . . . 5396 1 873 . 1 1 113 113 LEU HD11 H 1 -0.966 0.001 . 1 . . . . . . . . 5396 1 874 . 1 1 113 113 LEU HD12 H 1 -0.966 0.001 . 1 . . . . . . . . 5396 1 875 . 1 1 113 113 LEU HD13 H 1 -0.966 0.001 . 1 . . . . . . . . 5396 1 876 . 1 1 113 113 LEU HD21 H 1 0.290 0.003 . 1 . . . . . . . . 5396 1 877 . 1 1 113 113 LEU HD22 H 1 0.290 0.003 . 1 . . . . . . . . 5396 1 878 . 1 1 113 113 LEU HD23 H 1 0.290 0.003 . 1 . . . . . . . . 5396 1 879 . 1 1 114 114 LEU N N 15 126.406 0.041 . 1 . . . . . . . . 5396 1 880 . 1 1 114 114 LEU H H 1 9.366 0.002 . 1 . . . . . . . . 5396 1 881 . 1 1 114 114 LEU HA H 1 5.376 0.002 . 1 . . . . . . . . 5396 1 882 . 1 1 114 114 LEU HB2 H 1 2.570 0.001 . 1 . . . . . . . . 5396 1 883 . 1 1 114 114 LEU HB3 H 1 1.682 0.002 . 1 . . . . . . . . 5396 1 884 . 1 1 114 114 LEU HG H 1 1.807 0.001 . 1 . . . . . . . . 5396 1 885 . 1 1 114 114 LEU HD11 H 1 0.993 0.002 . 1 . . . . . . . . 5396 1 886 . 1 1 114 114 LEU HD12 H 1 0.993 0.002 . 1 . . . . . . . . 5396 1 887 . 1 1 114 114 LEU HD13 H 1 0.993 0.002 . 1 . . . . . . . . 5396 1 888 . 1 1 114 114 LEU HD21 H 1 1.038 0.000 . 1 . . . . . . . . 5396 1 889 . 1 1 114 114 LEU HD22 H 1 1.038 0.000 . 1 . . . . . . . . 5396 1 890 . 1 1 114 114 LEU HD23 H 1 1.038 0.000 . 1 . . . . . . . . 5396 1 891 . 1 1 115 115 VAL N N 15 121.440 0.050 . 1 . . . . . . . . 5396 1 892 . 1 1 115 115 VAL H H 1 7.926 0.003 . 1 . . . . . . . . 5396 1 893 . 1 1 115 115 VAL HA H 1 4.438 0.002 . 1 . . . . . . . . 5396 1 894 . 1 1 115 115 VAL HB H 1 0.630 0.000 . 1 . . . . . . . . 5396 1 895 . 1 1 115 115 VAL HG11 H 1 0.601 0.002 . 1 . . . . . . . . 5396 1 896 . 1 1 115 115 VAL HG12 H 1 0.601 0.002 . 1 . . . . . . . . 5396 1 897 . 1 1 115 115 VAL HG13 H 1 0.601 0.002 . 1 . . . . . . . . 5396 1 898 . 1 1 115 115 VAL HG21 H 1 -0.048 0.004 . 1 . . . . . . . . 5396 1 899 . 1 1 115 115 VAL HG22 H 1 -0.048 0.004 . 1 . . . . . . . . 5396 1 900 . 1 1 115 115 VAL HG23 H 1 -0.048 0.004 . 1 . . . . . . . . 5396 1 901 . 1 1 116 116 THR N N 15 125.506 0.008 . 1 . . . . . . . . 5396 1 902 . 1 1 116 116 THR H H 1 8.752 0.005 . 1 . . . . . . . . 5396 1 903 . 1 1 116 116 THR HA H 1 4.810 0.002 . 1 . . . . . . . . 5396 1 904 . 1 1 116 116 THR HB H 1 4.079 0.003 . 1 . . . . . . . . 5396 1 905 . 1 1 116 116 THR HG21 H 1 0.546 0.001 . 1 . . . . . . . . 5396 1 906 . 1 1 116 116 THR HG22 H 1 0.546 0.001 . 1 . . . . . . . . 5396 1 907 . 1 1 116 116 THR HG23 H 1 0.546 0.001 . 1 . . . . . . . . 5396 1 908 . 1 1 116 116 THR HG1 H 1 5.123 0.000 . 1 . . . . . . . . 5396 1 909 . 1 1 117 117 ARG N N 15 127.200 0.053 . 1 . . . . . . . . 5396 1 910 . 1 1 117 117 ARG H H 1 9.201 0.001 . 1 . . . . . . . . 5396 1 911 . 1 1 117 117 ARG HA H 1 4.708 0.007 . 1 . . . . . . . . 5396 1 912 . 1 1 117 117 ARG HB3 H 1 1.747 0.002 . 1 . . . . . . . . 5396 1 913 . 1 1 117 117 ARG HB2 H 1 1.364 0.000 . 1 . . . . . . . . 5396 1 914 . 1 1 117 117 ARG HG2 H 1 1.160 0.000 . 2 . . . . . . . . 5396 1 915 . 1 1 117 117 ARG HD2 H 1 2.890 0.000 . 2 . . . . . . . . 5396 1 916 . 1 1 117 117 ARG HD3 H 1 3.209 0.000 . 2 . . . . . . . . 5396 1 917 . 1 1 117 117 ARG HE H 1 8.444 0.001 . 1 . . . . . . . . 5396 1 918 . 1 1 117 117 ARG NE N 15 120.101 0.026 . 1 . . . . . . . . 5396 1 919 . 1 1 118 118 LEU N N 15 130.164 0.048 . 1 . . . . . . . . 5396 1 920 . 1 1 118 118 LEU H H 1 9.188 0.001 . 1 . . . . . . . . 5396 1 921 . 1 1 118 118 LEU HA H 1 4.502 0.001 . 1 . . . . . . . . 5396 1 922 . 1 1 118 118 LEU HB3 H 1 1.853 0.001 . 1 . . . . . . . . 5396 1 923 . 1 1 118 118 LEU HB2 H 1 1.066 0.001 . 1 . . . . . . . . 5396 1 924 . 1 1 118 118 LEU HG H 1 0.899 0.007 . 1 . . . . . . . . 5396 1 925 . 1 1 118 118 LEU HD11 H 1 -0.328 0.005 . 1 . . . . . . . . 5396 1 926 . 1 1 118 118 LEU HD12 H 1 -0.328 0.005 . 1 . . . . . . . . 5396 1 927 . 1 1 118 118 LEU HD13 H 1 -0.328 0.005 . 1 . . . . . . . . 5396 1 928 . 1 1 118 118 LEU HD21 H 1 -0.617 0.001 . 1 . . . . . . . . 5396 1 929 . 1 1 118 118 LEU HD22 H 1 -0.617 0.001 . 1 . . . . . . . . 5396 1 930 . 1 1 118 118 LEU HD23 H 1 -0.617 0.001 . 1 . . . . . . . . 5396 1 931 . 1 1 119 119 ALA N N 15 120.898 0.035 . 1 . . . . . . . . 5396 1 932 . 1 1 119 119 ALA H H 1 8.301 0.004 . 1 . . . . . . . . 5396 1 933 . 1 1 119 119 ALA HA H 1 4.026 0.000 . 1 . . . . . . . . 5396 1 934 . 1 1 119 119 ALA HB1 H 1 1.365 0.003 . 1 . . . . . . . . 5396 1 935 . 1 1 119 119 ALA HB2 H 1 1.365 0.003 . 1 . . . . . . . . 5396 1 936 . 1 1 119 119 ALA HB3 H 1 1.365 0.003 . 1 . . . . . . . . 5396 1 937 . 1 1 120 120 GLY N N 15 103.412 0.013 . 1 . . . . . . . . 5396 1 938 . 1 1 120 120 GLY H H 1 8.129 0.002 . 1 . . . . . . . . 5396 1 939 . 1 1 120 120 GLY HA2 H 1 4.192 0.000 . 2 . . . . . . . . 5396 1 940 . 1 1 120 120 GLY HA3 H 1 3.548 0.000 . 2 . . . . . . . . 5396 1 941 . 1 1 121 121 SER N N 15 111.517 0.021 . 1 . . . . . . . . 5396 1 942 . 1 1 121 121 SER H H 1 7.582 0.001 . 1 . . . . . . . . 5396 1 943 . 1 1 121 121 SER HA H 1 5.049 0.000 . 1 . . . . . . . . 5396 1 944 . 1 1 121 121 SER HB2 H 1 3.568 0.002 . 2 . . . . . . . . 5396 1 945 . 1 1 121 121 SER HB3 H 1 3.566 0.000 . 2 . . . . . . . . 5396 1 946 . 1 1 122 122 PHE N N 15 126.343 0.009 . 1 . . . . . . . . 5396 1 947 . 1 1 122 122 PHE H H 1 9.716 0.004 . 1 . . . . . . . . 5396 1 948 . 1 1 122 122 PHE HA H 1 4.766 0.000 . 1 . . . . . . . . 5396 1 949 . 1 1 122 122 PHE HB2 H 1 2.883 0.001 . 1 . . . . . . . . 5396 1 950 . 1 1 122 122 PHE HB3 H 1 3.391 0.004 . 1 . . . . . . . . 5396 1 951 . 1 1 122 122 PHE HD1 H 1 7.544 0.001 . 3 . . . . . . . . 5396 1 952 . 1 1 122 122 PHE HE1 H 1 7.191 0.002 . 3 . . . . . . . . 5396 1 953 . 1 1 122 122 PHE HZ H 1 7.010 0.000 . 1 . . . . . . . . 5396 1 954 . 1 1 123 123 GLU N N 15 119.288 0.021 . 1 . . . . . . . . 5396 1 955 . 1 1 123 123 GLU H H 1 8.151 0.001 . 1 . . . . . . . . 5396 1 956 . 1 1 123 123 GLU HA H 1 4.696 0.006 . 1 . . . . . . . . 5396 1 957 . 1 1 123 123 GLU HB3 H 1 1.966 0.007 . 1 . . . . . . . . 5396 1 958 . 1 1 123 123 GLU HB2 H 1 2.047 0.003 . 1 . . . . . . . . 5396 1 959 . 1 1 123 123 GLU HG2 H 1 2.355 0.001 . 2 . . . . . . . . 5396 1 960 . 1 1 123 123 GLU HG3 H 1 2.243 0.000 . 2 . . . . . . . . 5396 1 961 . 1 1 124 124 GLY N N 15 107.676 0.041 . 1 . . . . . . . . 5396 1 962 . 1 1 124 124 GLY H H 1 8.341 0.001 . 1 . . . . . . . . 5396 1 963 . 1 1 124 124 GLY HA2 H 1 4.215 0.000 . 2 . . . . . . . . 5396 1 964 . 1 1 124 124 GLY HA3 H 1 4.059 0.005 . 2 . . . . . . . . 5396 1 965 . 1 1 125 125 ASP N N 15 115.278 0.009 . 1 . . . . . . . . 5396 1 966 . 1 1 125 125 ASP H H 1 8.513 0.002 . 1 . . . . . . . . 5396 1 967 . 1 1 125 125 ASP HA H 1 4.967 0.001 . 1 . . . . . . . . 5396 1 968 . 1 1 125 125 ASP HB2 H 1 3.104 0.004 . 1 . . . . . . . . 5396 1 969 . 1 1 125 125 ASP HB3 H 1 2.629 0.000 . 1 . . . . . . . . 5396 1 970 . 1 1 126 126 THR N N 15 117.428 0.000 . 1 . . . . . . . . 5396 1 971 . 1 1 126 126 THR H H 1 7.695 0.001 . 1 . . . . . . . . 5396 1 972 . 1 1 126 126 THR HA H 1 4.755 0.005 . 1 . . . . . . . . 5396 1 973 . 1 1 126 126 THR HB H 1 3.648 0.009 . 1 . . . . . . . . 5396 1 974 . 1 1 126 126 THR HG21 H 1 1.239 0.003 . 1 . . . . . . . . 5396 1 975 . 1 1 126 126 THR HG22 H 1 1.239 0.003 . 1 . . . . . . . . 5396 1 976 . 1 1 126 126 THR HG23 H 1 1.239 0.003 . 1 . . . . . . . . 5396 1 977 . 1 1 127 127 LYS N N 15 128.956 0.048 . 1 . . . . . . . . 5396 1 978 . 1 1 127 127 LYS H H 1 8.997 0.000 . 1 . . . . . . . . 5396 1 979 . 1 1 127 127 LYS HA H 1 5.067 0.005 . 1 . . . . . . . . 5396 1 980 . 1 1 127 127 LYS HB2 H 1 1.694 0.002 . 1 . . . . . . . . 5396 1 981 . 1 1 127 127 LYS HB3 H 1 1.933 0.000 . 1 . . . . . . . . 5396 1 982 . 1 1 127 127 LYS HG2 H 1 1.243 0.000 . 2 . . . . . . . . 5396 1 983 . 1 1 128 128 MET N N 15 119.799 0.054 . 1 . . . . . . . . 5396 1 984 . 1 1 128 128 MET H H 1 9.042 0.001 . 1 . . . . . . . . 5396 1 985 . 1 1 128 128 MET HA H 1 4.148 0.000 . 1 . . . . . . . . 5396 1 986 . 1 1 128 128 MET HB2 H 1 1.302 0.000 . 1 . . . . . . . . 5396 1 987 . 1 1 128 128 MET HB3 H 1 1.998 0.000 . 1 . . . . . . . . 5396 1 988 . 1 1 128 128 MET HG2 H 1 2.180 0.001 . 2 . . . . . . . . 5396 1 989 . 1 1 128 128 MET HE1 H 1 -0.313 0.003 . 1 . . . . . . . . 5396 1 990 . 1 1 128 128 MET HE2 H 1 -0.313 0.003 . 1 . . . . . . . . 5396 1 991 . 1 1 128 128 MET HE3 H 1 -0.313 0.003 . 1 . . . . . . . . 5396 1 992 . 1 1 129 129 ILE N N 15 118.226 0.010 . 1 . . . . . . . . 5396 1 993 . 1 1 129 129 ILE H H 1 7.177 0.000 . 1 . . . . . . . . 5396 1 994 . 1 1 129 129 ILE HA H 1 4.356 0.000 . 1 . . . . . . . . 5396 1 995 . 1 1 129 129 ILE HB H 1 1.963 0.000 . 1 . . . . . . . . 5396 1 996 . 1 1 129 129 ILE HG12 H 1 1.287 0.000 . 2 . . . . . . . . 5396 1 997 . 1 1 129 129 ILE HG13 H 1 0.713 0.000 . 2 . . . . . . . . 5396 1 998 . 1 1 129 129 ILE HG21 H 1 1.116 0.000 . 1 . . . . . . . . 5396 1 999 . 1 1 129 129 ILE HG22 H 1 1.116 0.000 . 1 . . . . . . . . 5396 1 1000 . 1 1 129 129 ILE HG23 H 1 1.116 0.000 . 1 . . . . . . . . 5396 1 1001 . 1 1 129 129 ILE HD11 H 1 0.772 0.000 . 1 . . . . . . . . 5396 1 1002 . 1 1 129 129 ILE HD12 H 1 0.772 0.000 . 1 . . . . . . . . 5396 1 1003 . 1 1 129 129 ILE HD13 H 1 0.772 0.000 . 1 . . . . . . . . 5396 1 1004 . 1 1 130 130 PRO HA H 1 4.487 0.000 . 1 . . . . . . . . 5396 1 1005 . 1 1 130 130 PRO HB2 H 1 1.874 0.000 . 2 . . . . . . . . 5396 1 1006 . 1 1 130 130 PRO HB3 H 1 2.294 0.000 . 2 . . . . . . . . 5396 1 1007 . 1 1 131 131 LEU N N 15 122.533 0.009 . 1 . . . . . . . . 5396 1 1008 . 1 1 131 131 LEU H H 1 7.456 0.001 . 1 . . . . . . . . 5396 1 1009 . 1 1 131 131 LEU HA H 1 4.340 0.007 . 1 . . . . . . . . 5396 1 1010 . 1 1 131 131 LEU HB2 H 1 0.515 0.000 . 1 . . . . . . . . 5396 1 1011 . 1 1 131 131 LEU HB3 H 1 0.228 0.006 . 1 . . . . . . . . 5396 1 1012 . 1 1 131 131 LEU HG H 1 1.217 0.006 . 1 . . . . . . . . 5396 1 1013 . 1 1 131 131 LEU HD11 H 1 -0.040 0.002 . 1 . . . . . . . . 5396 1 1014 . 1 1 131 131 LEU HD12 H 1 -0.040 0.002 . 1 . . . . . . . . 5396 1 1015 . 1 1 131 131 LEU HD13 H 1 -0.040 0.002 . 1 . . . . . . . . 5396 1 1016 . 1 1 131 131 LEU HD21 H 1 0.399 0.003 . 1 . . . . . . . . 5396 1 1017 . 1 1 131 131 LEU HD22 H 1 0.399 0.003 . 1 . . . . . . . . 5396 1 1018 . 1 1 131 131 LEU HD23 H 1 0.399 0.003 . 1 . . . . . . . . 5396 1 1019 . 1 1 132 132 ASN N N 15 119.092 0.028 . 1 . . . . . . . . 5396 1 1020 . 1 1 132 132 ASN H H 1 8.802 0.002 . 1 . . . . . . . . 5396 1 1021 . 1 1 132 132 ASN HA H 1 4.989 0.000 . 1 . . . . . . . . 5396 1 1022 . 1 1 132 132 ASN HB2 H 1 3.046 0.005 . 1 . . . . . . . . 5396 1 1023 . 1 1 132 132 ASN HB3 H 1 2.714 0.005 . 1 . . . . . . . . 5396 1 1024 . 1 1 132 132 ASN HD21 H 1 6.869 0.003 . 2 . . . . . . . . 5396 1 1025 . 1 1 132 132 ASN HD22 H 1 7.609 0.001 . 2 . . . . . . . . 5396 1 1026 . 1 1 132 132 ASN ND2 N 15 112.346 0.022 . 1 . . . . . . . . 5396 1 1027 . 1 1 133 133 TRP N N 15 123.892 0.011 . 1 . . . . . . . . 5396 1 1028 . 1 1 133 133 TRP H H 1 7.783 0.002 . 1 . . . . . . . . 5396 1 1029 . 1 1 133 133 TRP HA H 1 3.772 0.000 . 1 . . . . . . . . 5396 1 1030 . 1 1 133 133 TRP HB2 H 1 2.961 0.000 . 1 . . . . . . . . 5396 1 1031 . 1 1 133 133 TRP HB3 H 1 3.204 0.000 . 1 . . . . . . . . 5396 1 1032 . 1 1 133 133 TRP HE1 H 1 9.989 0.000 . 1 . . . . . . . . 5396 1 1033 . 1 1 133 133 TRP HD1 H 1 7.398 0.000 . 1 . . . . . . . . 5396 1 1034 . 1 1 133 133 TRP HE3 H 1 5.718 0.002 . 1 . . . . . . . . 5396 1 1035 . 1 1 133 133 TRP HZ3 H 1 4.550 0.000 . 1 . . . . . . . . 5396 1 1036 . 1 1 133 133 TRP HH2 H 1 6.625 0.001 . 1 . . . . . . . . 5396 1 1037 . 1 1 133 133 TRP HZ2 H 1 7.592 0.001 . 1 . . . . . . . . 5396 1 1038 . 1 1 134 134 ASP N N 15 115.485 0.030 . 1 . . . . . . . . 5396 1 1039 . 1 1 134 134 ASP H H 1 8.236 0.000 . 1 . . . . . . . . 5396 1 1040 . 1 1 134 134 ASP HA H 1 4.770 0.004 . 1 . . . . . . . . 5396 1 1041 . 1 1 134 134 ASP HB2 H 1 2.750 0.000 . 1 . . . . . . . . 5396 1 1042 . 1 1 134 134 ASP HB3 H 1 2.852 0.003 . 1 . . . . . . . . 5396 1 1043 . 1 1 135 135 ASP N N 15 117.728 0.020 . 1 . . . . . . . . 5396 1 1044 . 1 1 135 135 ASP H H 1 7.990 0.003 . 1 . . . . . . . . 5396 1 1045 . 1 1 135 135 ASP HA H 1 4.750 0.000 . 1 . . . . . . . . 5396 1 1046 . 1 1 135 135 ASP HB2 H 1 2.740 0.004 . 1 . . . . . . . . 5396 1 1047 . 1 1 135 135 ASP HB3 H 1 2.534 0.000 . 1 . . . . . . . . 5396 1 1048 . 1 1 136 136 PHE N N 15 118.520 0.018 . 1 . . . . . . . . 5396 1 1049 . 1 1 136 136 PHE H H 1 8.302 0.004 . 1 . . . . . . . . 5396 1 1050 . 1 1 136 136 PHE HA H 1 5.200 0.002 . 1 . . . . . . . . 5396 1 1051 . 1 1 136 136 PHE HB2 H 1 3.333 0.002 . 1 . . . . . . . . 5396 1 1052 . 1 1 136 136 PHE HB3 H 1 3.265 0.001 . 1 . . . . . . . . 5396 1 1053 . 1 1 136 136 PHE HD1 H 1 6.962 0.002 . 3 . . . . . . . . 5396 1 1054 . 1 1 136 136 PHE HE1 H 1 6.880 0.002 . 3 . . . . . . . . 5396 1 1055 . 1 1 137 137 THR N N 15 115.238 0.028 . 1 . . . . . . . . 5396 1 1056 . 1 1 137 137 THR H H 1 9.380 0.001 . 1 . . . . . . . . 5396 1 1057 . 1 1 137 137 THR HA H 1 4.868 0.000 . 1 . . . . . . . . 5396 1 1058 . 1 1 137 137 THR HB H 1 3.974 0.002 . 1 . . . . . . . . 5396 1 1059 . 1 1 137 137 THR HG21 H 1 1.200 0.001 . 1 . . . . . . . . 5396 1 1060 . 1 1 137 137 THR HG22 H 1 1.200 0.001 . 1 . . . . . . . . 5396 1 1061 . 1 1 137 137 THR HG23 H 1 1.200 0.001 . 1 . . . . . . . . 5396 1 1062 . 1 1 138 138 LYS N N 15 131.218 0.024 . 1 . . . . . . . . 5396 1 1063 . 1 1 138 138 LYS H H 1 8.544 0.001 . 1 . . . . . . . . 5396 1 1064 . 1 1 138 138 LYS HA H 1 3.595 0.001 . 1 . . . . . . . . 5396 1 1065 . 1 1 138 138 LYS HB2 H 1 -0.766 0.002 . 1 . . . . . . . . 5396 1 1066 . 1 1 138 138 LYS HB3 H 1 1.101 0.000 . 1 . . . . . . . . 5396 1 1067 . 1 1 138 138 LYS HG2 H 1 0.583 0.013 . 2 . . . . . . . . 5396 1 1068 . 1 1 138 138 LYS HG3 H 1 0.103 0.002 . 2 . . . . . . . . 5396 1 1069 . 1 1 138 138 LYS HD2 H 1 0.103 0.000 . 2 . . . . . . . . 5396 1 1070 . 1 1 138 138 LYS HD3 H 1 0.919 0.000 . 2 . . . . . . . . 5396 1 1071 . 1 1 138 138 LYS HE2 H 1 2.514 0.000 . 2 . . . . . . . . 5396 1 1072 . 1 1 138 138 LYS HE3 H 1 2.625 0.000 . 2 . . . . . . . . 5396 1 1073 . 1 1 139 139 VAL N N 15 125.843 0.038 . 1 . . . . . . . . 5396 1 1074 . 1 1 139 139 VAL H H 1 9.157 0.002 . 1 . . . . . . . . 5396 1 1075 . 1 1 139 139 VAL HA H 1 4.224 0.005 . 1 . . . . . . . . 5396 1 1076 . 1 1 139 139 VAL HB H 1 2.127 0.001 . 1 . . . . . . . . 5396 1 1077 . 1 1 139 139 VAL HG11 H 1 0.906 0.000 . 2 . . . . . . . . 5396 1 1078 . 1 1 139 139 VAL HG12 H 1 0.906 0.000 . 2 . . . . . . . . 5396 1 1079 . 1 1 139 139 VAL HG13 H 1 0.906 0.000 . 2 . . . . . . . . 5396 1 1080 . 1 1 139 139 VAL HG21 H 1 0.910 0.000 . 2 . . . . . . . . 5396 1 1081 . 1 1 139 139 VAL HG22 H 1 0.910 0.000 . 2 . . . . . . . . 5396 1 1082 . 1 1 139 139 VAL HG23 H 1 0.910 0.000 . 2 . . . . . . . . 5396 1 1083 . 1 1 140 140 SER N N 15 112.907 0.028 . 1 . . . . . . . . 5396 1 1084 . 1 1 140 140 SER H H 1 7.492 0.001 . 1 . . . . . . . . 5396 1 1085 . 1 1 140 140 SER HA H 1 4.610 0.003 . 1 . . . . . . . . 5396 1 1086 . 1 1 140 140 SER HB2 H 1 3.687 0.000 . 2 . . . . . . . . 5396 1 1087 . 1 1 140 140 SER HB3 H 1 3.819 0.007 . 2 . . . . . . . . 5396 1 1088 . 1 1 141 141 SER N N 15 114.957 0.024 . 1 . . . . . . . . 5396 1 1089 . 1 1 141 141 SER H H 1 8.071 0.002 . 1 . . . . . . . . 5396 1 1090 . 1 1 141 141 SER HA H 1 5.275 0.002 . 1 . . . . . . . . 5396 1 1091 . 1 1 141 141 SER HB2 H 1 3.453 0.000 . 1 . . . . . . . . 5396 1 1092 . 1 1 141 141 SER HB3 H 1 3.600 0.000 . 1 . . . . . . . . 5396 1 1093 . 1 1 142 142 ARG N N 15 125.760 0.024 . 1 . . . . . . . . 5396 1 1094 . 1 1 142 142 ARG H H 1 8.474 0.004 . 1 . . . . . . . . 5396 1 1095 . 1 1 142 142 ARG HA H 1 4.719 0.003 . 1 . . . . . . . . 5396 1 1096 . 1 1 142 142 ARG HB2 H 1 1.935 0.000 . 2 . . . . . . . . 5396 1 1097 . 1 1 142 142 ARG HB3 H 1 1.882 0.000 . 2 . . . . . . . . 5396 1 1098 . 1 1 142 142 ARG HG2 H 1 1.516 0.000 . 2 . . . . . . . . 5396 1 1099 . 1 1 142 142 ARG HG3 H 1 1.634 0.000 . 2 . . . . . . . . 5396 1 1100 . 1 1 143 143 THR N N 15 124.210 0.033 . 1 . . . . . . . . 5396 1 1101 . 1 1 143 143 THR H H 1 9.044 0.001 . 1 . . . . . . . . 5396 1 1102 . 1 1 143 143 THR HA H 1 4.714 0.002 . 1 . . . . . . . . 5396 1 1103 . 1 1 143 143 THR HB H 1 3.796 0.002 . 1 . . . . . . . . 5396 1 1104 . 1 1 143 143 THR HG21 H 1 0.886 0.000 . 1 . . . . . . . . 5396 1 1105 . 1 1 143 143 THR HG22 H 1 0.886 0.000 . 1 . . . . . . . . 5396 1 1106 . 1 1 143 143 THR HG23 H 1 0.886 0.000 . 1 . . . . . . . . 5396 1 1107 . 1 1 144 144 VAL N N 15 130.315 0.051 . 1 . . . . . . . . 5396 1 1108 . 1 1 144 144 VAL H H 1 9.076 0.001 . 1 . . . . . . . . 5396 1 1109 . 1 1 144 144 VAL HA H 1 3.978 0.002 . 1 . . . . . . . . 5396 1 1110 . 1 1 144 144 VAL HB H 1 0.635 0.000 . 1 . . . . . . . . 5396 1 1111 . 1 1 144 144 VAL HG11 H 1 0.912 0.007 . 2 . . . . . . . . 5396 1 1112 . 1 1 144 144 VAL HG12 H 1 0.912 0.007 . 2 . . . . . . . . 5396 1 1113 . 1 1 144 144 VAL HG13 H 1 0.912 0.007 . 2 . . . . . . . . 5396 1 1114 . 1 1 144 144 VAL HG21 H 1 0.829 0.001 . 2 . . . . . . . . 5396 1 1115 . 1 1 144 144 VAL HG22 H 1 0.829 0.001 . 2 . . . . . . . . 5396 1 1116 . 1 1 144 144 VAL HG23 H 1 0.829 0.001 . 2 . . . . . . . . 5396 1 1117 . 1 1 145 145 GLU N N 15 126.657 0.040 . 1 . . . . . . . . 5396 1 1118 . 1 1 145 145 GLU H H 1 8.505 0.001 . 1 . . . . . . . . 5396 1 1119 . 1 1 145 145 GLU HA H 1 4.447 0.004 . 1 . . . . . . . . 5396 1 1120 . 1 1 145 145 GLU HB2 H 1 1.837 0.005 . 2 . . . . . . . . 5396 1 1121 . 1 1 145 145 GLU HG2 H 1 2.202 0.001 . 2 . . . . . . . . 5396 1 1122 . 1 1 145 145 GLU HG3 H 1 2.086 0.001 . 2 . . . . . . . . 5396 1 1123 . 1 1 146 146 ASP N N 15 126.326 0.007 . 1 . . . . . . . . 5396 1 1124 . 1 1 146 146 ASP H H 1 8.185 0.001 . 1 . . . . . . . . 5396 1 1125 . 1 1 146 146 ASP HA H 1 4.864 0.004 . 1 . . . . . . . . 5396 1 1126 . 1 1 146 146 ASP HB2 H 1 1.999 0.002 . 1 . . . . . . . . 5396 1 1127 . 1 1 146 146 ASP HB3 H 1 3.097 0.002 . 1 . . . . . . . . 5396 1 1128 . 1 1 147 147 THR N N 15 117.966 0.004 . 1 . . . . . . . . 5396 1 1129 . 1 1 147 147 THR H H 1 7.894 0.001 . 1 . . . . . . . . 5396 1 1130 . 1 1 147 147 THR HA H 1 3.897 0.002 . 1 . . . . . . . . 5396 1 1131 . 1 1 147 147 THR HB H 1 4.132 0.001 . 1 . . . . . . . . 5396 1 1132 . 1 1 147 147 THR HG21 H 1 1.278 0.000 . 1 . . . . . . . . 5396 1 1133 . 1 1 147 147 THR HG22 H 1 1.278 0.000 . 1 . . . . . . . . 5396 1 1134 . 1 1 147 147 THR HG23 H 1 1.278 0.000 . 1 . . . . . . . . 5396 1 1135 . 1 1 148 148 ASN N N 15 122.324 0.025 . 1 . . . . . . . . 5396 1 1136 . 1 1 148 148 ASN H H 1 9.816 0.001 . 1 . . . . . . . . 5396 1 1137 . 1 1 148 148 ASN HA H 1 5.129 0.002 . 1 . . . . . . . . 5396 1 1138 . 1 1 148 148 ASN HB2 H 1 2.838 0.003 . 1 . . . . . . . . 5396 1 1139 . 1 1 148 148 ASN HB3 H 1 3.353 0.009 . 1 . . . . . . . . 5396 1 1140 . 1 1 148 148 ASN HD21 H 1 7.180 0.002 . 2 . . . . . . . . 5396 1 1141 . 1 1 148 148 ASN HD22 H 1 7.839 0.002 . 2 . . . . . . . . 5396 1 1142 . 1 1 148 148 ASN ND2 N 15 110.621 0.050 . 1 . . . . . . . . 5396 1 1143 . 1 1 149 149 PRO HA H 1 4.421 0.003 . 1 . . . . . . . . 5396 1 1144 . 1 1 149 149 PRO HB2 H 1 1.976 0.000 . 2 . . . . . . . . 5396 1 1145 . 1 1 149 149 PRO HB3 H 1 2.420 0.000 . 2 . . . . . . . . 5396 1 1146 . 1 1 149 149 PRO HG2 H 1 2.066 0.000 . 2 . . . . . . . . 5396 1 1147 . 1 1 149 149 PRO HD2 H 1 4.135 0.000 . 2 . . . . . . . . 5396 1 1148 . 1 1 149 149 PRO HD3 H 1 3.951 0.000 . 2 . . . . . . . . 5396 1 1149 . 1 1 150 150 ALA N N 15 119.252 0.036 . 1 . . . . . . . . 5396 1 1150 . 1 1 150 150 ALA H H 1 7.702 0.002 . 1 . . . . . . . . 5396 1 1151 . 1 1 150 150 ALA HA H 1 3.961 0.000 . 1 . . . . . . . . 5396 1 1152 . 1 1 150 150 ALA HB1 H 1 1.378 0.007 . 1 . . . . . . . . 5396 1 1153 . 1 1 150 150 ALA HB2 H 1 1.378 0.007 . 1 . . . . . . . . 5396 1 1154 . 1 1 150 150 ALA HB3 H 1 1.378 0.007 . 1 . . . . . . . . 5396 1 1155 . 1 1 151 151 LEU N N 15 112.348 0.020 . 1 . . . . . . . . 5396 1 1156 . 1 1 151 151 LEU H H 1 8.168 0.003 . 1 . . . . . . . . 5396 1 1157 . 1 1 151 151 LEU HA H 1 4.340 0.000 . 1 . . . . . . . . 5396 1 1158 . 1 1 151 151 LEU HB2 H 1 1.976 0.000 . 1 . . . . . . . . 5396 1 1159 . 1 1 151 151 LEU HB3 H 1 1.725 0.003 . 1 . . . . . . . . 5396 1 1160 . 1 1 151 151 LEU HG H 1 1.590 0.003 . 1 . . . . . . . . 5396 1 1161 . 1 1 151 151 LEU HD11 H 1 1.150 0.001 . 1 . . . . . . . . 5396 1 1162 . 1 1 151 151 LEU HD12 H 1 1.150 0.001 . 1 . . . . . . . . 5396 1 1163 . 1 1 151 151 LEU HD13 H 1 1.150 0.001 . 1 . . . . . . . . 5396 1 1164 . 1 1 151 151 LEU HD21 H 1 0.806 0.000 . 1 . . . . . . . . 5396 1 1165 . 1 1 151 151 LEU HD22 H 1 0.806 0.000 . 1 . . . . . . . . 5396 1 1166 . 1 1 151 151 LEU HD23 H 1 0.806 0.000 . 1 . . . . . . . . 5396 1 1167 . 1 1 152 152 THR N N 15 125.051 0.051 . 1 . . . . . . . . 5396 1 1168 . 1 1 152 152 THR H H 1 7.427 0.001 . 1 . . . . . . . . 5396 1 1169 . 1 1 152 152 THR HA H 1 4.270 0.000 . 1 . . . . . . . . 5396 1 1170 . 1 1 152 152 THR HB H 1 4.198 0.000 . 1 . . . . . . . . 5396 1 1171 . 1 1 152 152 THR HG21 H 1 1.111 0.000 . 1 . . . . . . . . 5396 1 1172 . 1 1 152 152 THR HG22 H 1 1.111 0.000 . 1 . . . . . . . . 5396 1 1173 . 1 1 152 152 THR HG23 H 1 1.111 0.000 . 1 . . . . . . . . 5396 1 1174 . 1 1 152 152 THR HG1 H 1 5.719 0.000 . 1 . . . . . . . . 5396 1 1175 . 1 1 153 153 HIS N N 15 120.153 0.024 . 1 . . . . . . . . 5396 1 1176 . 1 1 153 153 HIS H H 1 8.534 0.002 . 1 . . . . . . . . 5396 1 1177 . 1 1 153 153 HIS HA H 1 5.747 0.002 . 1 . . . . . . . . 5396 1 1178 . 1 1 153 153 HIS HB2 H 1 2.118 0.001 . 1 . . . . . . . . 5396 1 1179 . 1 1 153 153 HIS HB3 H 1 2.654 0.001 . 1 . . . . . . . . 5396 1 1180 . 1 1 153 153 HIS HE1 H 1 9.511 0.000 . 1 . . . . . . . . 5396 1 1181 . 1 1 153 153 HIS HD2 H 1 5.961 0.001 . 1 . . . . . . . . 5396 1 1182 . 1 1 154 154 THR N N 15 116.552 0.040 . 1 . . . . . . . . 5396 1 1183 . 1 1 154 154 THR H H 1 8.562 0.002 . 1 . . . . . . . . 5396 1 1184 . 1 1 154 154 THR HA H 1 5.003 0.005 . 1 . . . . . . . . 5396 1 1185 . 1 1 154 154 THR HB H 1 3.723 0.000 . 1 . . . . . . . . 5396 1 1186 . 1 1 154 154 THR HG21 H 1 1.041 0.006 . 1 . . . . . . . . 5396 1 1187 . 1 1 154 154 THR HG22 H 1 1.041 0.006 . 1 . . . . . . . . 5396 1 1188 . 1 1 154 154 THR HG23 H 1 1.041 0.006 . 1 . . . . . . . . 5396 1 1189 . 1 1 155 155 TYR N N 15 125.272 0.013 . 1 . . . . . . . . 5396 1 1190 . 1 1 155 155 TYR H H 1 9.047 0.001 . 1 . . . . . . . . 5396 1 1191 . 1 1 155 155 TYR HA H 1 4.986 0.005 . 1 . . . . . . . . 5396 1 1192 . 1 1 155 155 TYR HB2 H 1 2.577 0.001 . 1 . . . . . . . . 5396 1 1193 . 1 1 155 155 TYR HB3 H 1 2.847 0.001 . 1 . . . . . . . . 5396 1 1194 . 1 1 155 155 TYR HD1 H 1 6.515 0.001 . 3 . . . . . . . . 5396 1 1195 . 1 1 155 155 TYR HE1 H 1 6.515 0.001 . 3 . . . . . . . . 5396 1 1196 . 1 1 156 156 GLU N N 15 124.223 0.032 . 1 . . . . . . . . 5396 1 1197 . 1 1 156 156 GLU H H 1 9.622 0.002 . 1 . . . . . . . . 5396 1 1198 . 1 1 156 156 GLU HA H 1 5.324 0.002 . 1 . . . . . . . . 5396 1 1199 . 1 1 156 156 GLU HB2 H 1 2.396 0.002 . 1 . . . . . . . . 5396 1 1200 . 1 1 156 156 GLU HB3 H 1 2.024 0.001 . 1 . . . . . . . . 5396 1 1201 . 1 1 156 156 GLU HG2 H 1 2.119 0.001 . 2 . . . . . . . . 5396 1 1202 . 1 1 156 156 GLU HG3 H 1 2.300 0.000 . 2 . . . . . . . . 5396 1 1203 . 1 1 157 157 VAL N N 15 122.793 0.042 . 1 . . . . . . . . 5396 1 1204 . 1 1 157 157 VAL H H 1 7.991 0.001 . 1 . . . . . . . . 5396 1 1205 . 1 1 157 157 VAL HA H 1 5.286 0.003 . 1 . . . . . . . . 5396 1 1206 . 1 1 157 157 VAL HB H 1 2.009 0.000 . 1 . . . . . . . . 5396 1 1207 . 1 1 157 157 VAL HG11 H 1 0.941 0.001 . 2 . . . . . . . . 5396 1 1208 . 1 1 157 157 VAL HG12 H 1 0.941 0.001 . 2 . . . . . . . . 5396 1 1209 . 1 1 157 157 VAL HG13 H 1 0.941 0.001 . 2 . . . . . . . . 5396 1 1210 . 1 1 157 157 VAL HG21 H 1 0.939 0.000 . 2 . . . . . . . . 5396 1 1211 . 1 1 157 157 VAL HG22 H 1 0.939 0.000 . 2 . . . . . . . . 5396 1 1212 . 1 1 157 157 VAL HG23 H 1 0.939 0.000 . 2 . . . . . . . . 5396 1 1213 . 1 1 158 158 TRP N N 15 127.656 0.033 . 1 . . . . . . . . 5396 1 1214 . 1 1 158 158 TRP H H 1 9.925 0.002 . 1 . . . . . . . . 5396 1 1215 . 1 1 158 158 TRP HA H 1 5.902 0.001 . 1 . . . . . . . . 5396 1 1216 . 1 1 158 158 TRP HB2 H 1 3.130 0.003 . 1 . . . . . . . . 5396 1 1217 . 1 1 158 158 TRP HB3 H 1 3.440 0.003 . 1 . . . . . . . . 5396 1 1218 . 1 1 158 158 TRP HE1 H 1 11.220 0.000 . 1 . . . . . . . . 5396 1 1219 . 1 1 158 158 TRP HD1 H 1 7.084 0.001 . 1 . . . . . . . . 5396 1 1220 . 1 1 158 158 TRP HE3 H 1 7.495 0.001 . 1 . . . . . . . . 5396 1 1221 . 1 1 158 158 TRP HZ3 H 1 7.452 0.000 . 1 . . . . . . . . 5396 1 1222 . 1 1 158 158 TRP HH2 H 1 7.175 0.000 . 1 . . . . . . . . 5396 1 1223 . 1 1 158 158 TRP HZ2 H 1 7.249 0.000 . 1 . . . . . . . . 5396 1 1224 . 1 1 159 159 GLN N N 15 120.406 0.009 . 1 . . . . . . . . 5396 1 1225 . 1 1 159 159 GLN H H 1 9.511 0.003 . 1 . . . . . . . . 5396 1 1226 . 1 1 159 159 GLN HA H 1 5.615 0.001 . 1 . . . . . . . . 5396 1 1227 . 1 1 159 159 GLN HB2 H 1 2.035 0.000 . 1 . . . . . . . . 5396 1 1228 . 1 1 159 159 GLN HB3 H 1 2.211 0.000 . 1 . . . . . . . . 5396 1 1229 . 1 1 159 159 GLN HG2 H 1 2.461 0.000 . 2 . . . . . . . . 5396 1 1230 . 1 1 159 159 GLN HG3 H 1 2.564 0.002 . 2 . . . . . . . . 5396 1 1231 . 1 1 159 159 GLN HE21 H 1 6.795 0.001 . 2 . . . . . . . . 5396 1 1232 . 1 1 159 159 GLN HE22 H 1 7.466 0.001 . 2 . . . . . . . . 5396 1 1233 . 1 1 159 159 GLN NE2 N 15 110.980 0.044 . 1 . . . . . . . . 5396 1 1234 . 1 1 160 160 LYS N N 15 127.372 0.046 . 1 . . . . . . . . 5396 1 1235 . 1 1 160 160 LYS H H 1 8.808 0.001 . 1 . . . . . . . . 5396 1 1236 . 1 1 160 160 LYS HA H 1 3.766 0.002 . 1 . . . . . . . . 5396 1 1237 . 1 1 160 160 LYS HB3 H 1 1.800 0.000 . 1 . . . . . . . . 5396 1 1238 . 1 1 160 160 LYS HB2 H 1 1.563 0.004 . 1 . . . . . . . . 5396 1 1239 . 1 1 160 160 LYS HG2 H 1 1.368 0.002 . 2 . . . . . . . . 5396 1 1240 . 1 1 160 160 LYS HG3 H 1 0.835 0.000 . 2 . . . . . . . . 5396 1 1241 . 1 1 160 160 LYS HD2 H 1 1.451 0.000 . 2 . . . . . . . . 5396 1 1242 . 1 1 161 161 LYS N N 15 126.857 0.152 . 1 . . . . . . . . 5396 1 1243 . 1 1 161 161 LYS H H 1 8.528 0.005 . 1 . . . . . . . . 5396 1 1244 . 1 1 161 161 LYS HA H 1 4.131 0.001 . 1 . . . . . . . . 5396 1 1245 . 1 1 161 161 LYS HB3 H 1 1.797 0.000 . 2 . . . . . . . . 5396 1 1246 . 1 1 161 161 LYS HB2 H 1 1.613 0.000 . 2 . . . . . . . . 5396 1 1247 . 1 1 161 161 LYS HG2 H 1 1.428 0.000 . 2 . . . . . . . . 5396 1 1248 . 1 1 161 161 LYS HG3 H 1 1.223 0.000 . 2 . . . . . . . . 5396 1 1249 . 1 1 161 161 LYS HD2 H 1 0.819 0.000 . 2 . . . . . . . . 5396 1 1250 . 1 1 161 161 LYS HD3 H 1 1.200 0.000 . 2 . . . . . . . . 5396 1 1251 . 1 1 162 162 ALA N N 15 130.955 0.019 . 1 . . . . . . . . 5396 1 1252 . 1 1 162 162 ALA H H 1 7.870 0.001 . 1 . . . . . . . . 5396 1 1253 . 1 1 162 162 ALA HA H 1 4.130 0.000 . 1 . . . . . . . . 5396 1 1254 . 1 1 162 162 ALA HB1 H 1 1.310 0.000 . 1 . . . . . . . . 5396 1 1255 . 1 1 162 162 ALA HB2 H 1 1.310 0.000 . 1 . . . . . . . . 5396 1 1256 . 1 1 162 162 ALA HB3 H 1 1.310 0.000 . 1 . . . . . . . . 5396 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_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5396 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5396 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 3 1 1 TOP H2 H 1 14.250 0.000 . 1 . . . . . . . . 5396 2 2 . 2 3 1 1 TOP 1HN4 H 1 10.490 0.000 . 2 . . . . . . . . 5396 2 3 . 2 3 1 1 TOP 2HN4 H 1 5.750 0.000 . 2 . . . . . . . . 5396 2 4 . 2 3 1 1 TOP 1HN7 H 1 9.160 0.000 . 2 . . . . . . . . 5396 2 5 . 2 3 1 1 TOP 2HN7 H 1 7.100 0.000 . 2 . . . . . . . . 5396 2 6 . 2 3 1 1 TOP H1 H 1 6.253 0.002 . 1 . . . . . . . . 5396 2 7 . 2 3 1 1 TOP 1H9 H 1 3.055 0.002 . 2 . . . . . . . . 5396 2 8 . 2 3 1 1 TOP 2H9 H 1 3.463 0.002 . 2 . . . . . . . . 5396 2 9 . 2 3 1 1 TOP H11 H 1 6.545 0.001 . 1 . . . . . . . . 5396 2 10 . 2 3 1 1 TOP 1H14 H 1 3.680 0.000 . 1 . . . . . . . . 5396 2 11 . 2 3 1 1 TOP 2H14 H 1 3.680 0.000 . 1 . . . . . . . . 5396 2 12 . 2 3 1 1 TOP 3H14 H 1 3.680 0.000 . 1 . . . . . . . . 5396 2 13 . 2 3 1 1 TOP 1H20 H 1 3.533 0.009 . 1 . . . . . . . . 5396 2 14 . 2 3 1 1 TOP 2H20 H 1 3.533 0.009 . 1 . . . . . . . . 5396 2 15 . 2 3 1 1 TOP 3H20 H 1 3.533 0.009 . 1 . . . . . . . . 5396 2 16 . 2 3 1 1 TOP H21 H 1 4.972 0.007 . 1 . . . . . . . . 5396 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5396 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5396 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 3 2 1 1 NAP AH2 H 1 7.342 0.003 . 1 . . . . . . . . 5396 3 2 . 3 2 1 1 NAP AH61 H 1 6.506 0.000 . 2 . . . . . . . . 5396 3 3 . 3 2 1 1 NAP AH8 H 1 7.984 0.001 . 1 . . . . . . . . 5396 3 4 . 3 2 1 1 NAP AH1* H 1 6.748 0.001 . 1 . . . . . . . . 5396 3 5 . 3 2 1 1 NAP AH2* H 1 4.621 0.000 . 1 . . . . . . . . 5396 3 6 . 3 2 1 1 NAP AH3* H 1 4.514 0.003 . 1 . . . . . . . . 5396 3 7 . 3 2 1 1 NAP AH4* H 1 4.227 0.000 . 1 . . . . . . . . 5396 3 8 . 3 2 1 1 NAP AH51 H 1 4.066 0.002 . 2 . . . . . . . . 5396 3 9 . 3 2 1 1 NAP AH52 H 1 4.213 0.000 . 2 . . . . . . . . 5396 3 10 . 3 2 1 1 NAP NH2 H 1 7.300 0.001 . 1 . . . . . . . . 5396 3 11 . 3 2 1 1 NAP NH41 H 1 3.339 0.004 . 2 . . . . . . . . 5396 3 12 . 3 2 1 1 NAP NH42 H 1 3.463 0.010 . 2 . . . . . . . . 5396 3 13 . 3 2 1 1 NAP NH5 H 1 5.610 0.001 . 1 . . . . . . . . 5396 3 14 . 3 2 1 1 NAP NH6 H 1 6.778 0.001 . 1 . . . . . . . . 5396 3 15 . 3 2 1 1 NAP NH71 H 1 7.545 0.000 . 2 . . . . . . . . 5396 3 16 . 3 2 1 1 NAP NH72 H 1 8.418 0.000 . 2 . . . . . . . . 5396 3 17 . 3 2 1 1 NAP NH1* H 1 4.526 0.000 . 1 . . . . . . . . 5396 3 18 . 3 2 1 1 NAP NH2* H 1 3.533 0.004 . 1 . . . . . . . . 5396 3 19 . 3 2 1 1 NAP NHO3 H 1 6.410 0.000 . 1 . . . . . . . . 5396 3 20 . 3 2 1 1 NAP NH4* H 1 3.612 0.000 . 1 . . . . . . . . 5396 3 21 . 3 2 1 1 NAP NH51 H 1 3.682 0.000 . 2 . . . . . . . . 5396 3 22 . 3 2 1 1 NAP NH52 H 1 4.069 0.000 . 2 . . . . . . . . 5396 3 stop_ save_