################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16591 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16591 1 2 '3D 1H-15N TOCSY' . . . 16591 1 3 '3D 1H-15N NOESY' . . . 16591 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 2 2 GLN HA H 1 4.276 0.000 . 1 . . . . 22 Q HA . 16591 1 2 . 1 1 2 2 GLN HE21 H 1 7.543 0.000 . 2 . . . . 22 Q HE21 . 16591 1 3 . 1 1 2 2 GLN HE22 H 1 6.806 0.000 . 2 . . . . 22 Q HE22 . 16591 1 4 . 1 1 2 2 GLN NE2 N 15 112.507 0.001 . 1 . . . . 22 Q NE2 . 16591 1 5 . 1 1 3 3 GLU H H 1 8.385 0.003 . 1 . . . . 23 E H . 16591 1 6 . 1 1 3 3 GLU HA H 1 4.216 0.000 . 1 . . . . 23 E HA . 16591 1 7 . 1 1 3 3 GLU HB2 H 1 1.985 0.005 . 2 . . . . 23 E HB1 . 16591 1 8 . 1 1 3 3 GLU HB3 H 1 1.891 0.004 . 2 . . . . 23 E HB2 . 16591 1 9 . 1 1 3 3 GLU HG2 H 1 2.210 0.004 . 2 . . . . 23 E QG . 16591 1 10 . 1 1 3 3 GLU HG3 H 1 2.210 0.004 . 2 . . . . 23 E QG . 16591 1 11 . 1 1 3 3 GLU N N 15 121.306 0.131 . 1 . . . . 23 E N . 16591 1 12 . 1 1 4 4 GLU H H 1 8.222 0.002 . 1 . . . . 24 E H . 16591 1 13 . 1 1 4 4 GLU HA H 1 4.202 0.006 . 1 . . . . 24 E HA . 16591 1 14 . 1 1 4 4 GLU HB2 H 1 1.967 0.004 . 2 . . . . 24 E HB1 . 16591 1 15 . 1 1 4 4 GLU HB3 H 1 1.868 0.003 . 2 . . . . 24 E HB2 . 16591 1 16 . 1 1 4 4 GLU HG2 H 1 2.188 0.003 . 2 . . . . 24 E QG . 16591 1 17 . 1 1 4 4 GLU HG3 H 1 2.188 0.003 . 2 . . . . 24 E QG . 16591 1 18 . 1 1 4 4 GLU N N 15 121.414 0.021 . 1 . . . . 24 E N . 16591 1 19 . 1 1 5 5 ASP H H 1 8.288 0.004 . 1 . . . . 25 D H . 16591 1 20 . 1 1 5 5 ASP HA H 1 4.522 0.008 . 1 . . . . 25 D HA . 16591 1 21 . 1 1 5 5 ASP HB2 H 1 2.587 0.007 . 2 . . . . 25 D HB1 . 16591 1 22 . 1 1 5 5 ASP HB3 H 1 2.526 0.001 . 2 . . . . 25 D HB2 . 16591 1 23 . 1 1 5 5 ASP N N 15 122.135 0.081 . 1 . . . . 25 D N . 16591 1 24 . 1 1 6 6 LEU H H 1 8.332 0.002 . 1 . . . . 26 L H . 16591 1 25 . 1 1 6 6 LEU HB2 H 1 1.756 0.004 . 2 . . . . 26 L HB1 . 16591 1 26 . 1 1 6 6 LEU HB3 H 1 1.574 0.007 . 2 . . . . 26 L HB2 . 16591 1 27 . 1 1 6 6 LEU HD11 H 1 0.860 0.000 . 2 . . . . 26 L MD1 . 16591 1 28 . 1 1 6 6 LEU HD12 H 1 0.860 0.000 . 2 . . . . 26 L MD1 . 16591 1 29 . 1 1 6 6 LEU HD13 H 1 0.860 0.000 . 2 . . . . 26 L MD1 . 16591 1 30 . 1 1 6 6 LEU HD21 H 1 0.766 0.000 . 2 . . . . 26 L MD2 . 16591 1 31 . 1 1 6 6 LEU HD22 H 1 0.766 0.000 . 2 . . . . 26 L MD2 . 16591 1 32 . 1 1 6 6 LEU HD23 H 1 0.766 0.000 . 2 . . . . 26 L MD2 . 16591 1 33 . 1 1 6 6 LEU HG H 1 1.446 0.003 . 1 . . . . 26 L HG . 16591 1 34 . 1 1 6 6 LEU N N 15 123.989 0.099 . 1 . . . . 26 L N . 16591 1 35 . 1 1 7 7 PRO HA H 1 4.495 0.000 . 1 . . . . 27 P HA . 16591 1 36 . 1 1 7 7 PRO HD2 H 1 3.688 0.008 . 2 . . . . 27 P QD . 16591 1 37 . 1 1 7 7 PRO HD3 H 1 3.688 0.008 . 2 . . . . 27 P QD . 16591 1 38 . 1 1 8 8 ARG H H 1 8.938 0.003 . 1 . . . . 28 R H . 16591 1 39 . 1 1 8 8 ARG HA H 1 4.387 0.005 . 1 . . . . 28 R HA . 16591 1 40 . 1 1 8 8 ARG HB2 H 1 1.836 0.007 . 2 . . . . 28 R HB1 . 16591 1 41 . 1 1 8 8 ARG HB3 H 1 1.716 0.001 . 2 . . . . 28 R HB2 . 16591 1 42 . 1 1 8 8 ARG N N 15 125.455 0.038 . 1 . . . . 28 R N . 16591 1 43 . 1 1 10 10 SER H H 1 8.630 0.004 . 1 . . . . 30 S H . 16591 1 44 . 1 1 10 10 SER HA H 1 4.951 0.005 . 1 . . . . 30 S HA . 16591 1 45 . 1 1 10 10 SER HB2 H 1 3.892 0.011 . 2 . . . . 30 S QB . 16591 1 46 . 1 1 10 10 SER HB3 H 1 3.892 0.011 . 2 . . . . 30 S QB . 16591 1 47 . 1 1 10 10 SER N N 15 112.442 0.065 . 1 . . . . 30 S N . 16591 1 48 . 1 1 11 11 ILE H H 1 8.705 0.005 . 1 . . . . 31 I H . 16591 1 49 . 1 1 11 11 ILE HA H 1 5.639 0.009 . 1 . . . . 31 I HA . 16591 1 50 . 1 1 11 11 ILE HB H 1 2.605 0.000 . 1 . . . . 31 I HB . 16591 1 51 . 1 1 11 11 ILE HD11 H 1 1.012 0.005 . 1 . . . . 31 I QD1 . 16591 1 52 . 1 1 11 11 ILE HD12 H 1 1.012 0.005 . 1 . . . . 31 I QD1 . 16591 1 53 . 1 1 11 11 ILE HD13 H 1 1.012 0.005 . 1 . . . . 31 I QD1 . 16591 1 54 . 1 1 11 11 ILE HG12 H 1 1.740 0.010 . 2 . . . . 31 I QG1 . 16591 1 55 . 1 1 11 11 ILE HG13 H 1 1.740 0.010 . 2 . . . . 31 I QG1 . 16591 1 56 . 1 1 11 11 ILE HG21 H 1 1.168 0.007 . 1 . . . . 31 I QG2 . 16591 1 57 . 1 1 11 11 ILE HG22 H 1 1.168 0.007 . 1 . . . . 31 I QG2 . 16591 1 58 . 1 1 11 11 ILE HG23 H 1 1.168 0.007 . 1 . . . . 31 I QG2 . 16591 1 59 . 1 1 11 11 ILE N N 15 120.880 0.030 . 1 . . . . 31 I N . 16591 1 60 . 1 1 12 12 SER H H 1 8.632 0.006 . 1 . . . . 32 S H . 16591 1 61 . 1 1 12 12 SER HA H 1 4.548 0.004 . 1 . . . . 32 S HA . 16591 1 62 . 1 1 12 12 SER HB2 H 1 3.744 0.006 . 2 . . . . 32 S QB . 16591 1 63 . 1 1 12 12 SER HB3 H 1 3.744 0.006 . 2 . . . . 32 S QB . 16591 1 64 . 1 1 12 12 SER N N 15 120.580 0.064 . 1 . . . . 32 S N . 16591 1 65 . 1 1 13 13 ALA H H 1 8.324 0.003 . 1 . . . . 33 A H . 16591 1 66 . 1 1 13 13 ALA HA H 1 5.165 0.005 . 1 . . . . 33 A HA . 16591 1 67 . 1 1 13 13 ALA HB1 H 1 0.691 0.005 . 1 . . . . 33 A MB . 16591 1 68 . 1 1 13 13 ALA HB2 H 1 0.691 0.005 . 1 . . . . 33 A MB . 16591 1 69 . 1 1 13 13 ALA HB3 H 1 0.691 0.005 . 1 . . . . 33 A MB . 16591 1 70 . 1 1 13 13 ALA N N 15 122.156 0.045 . 1 . . . . 33 A N . 16591 1 71 . 1 1 14 14 GLU H H 1 8.875 0.005 . 1 . . . . 34 E H . 16591 1 72 . 1 1 14 14 GLU HA H 1 4.499 0.004 . 1 . . . . 34 E HA . 16591 1 73 . 1 1 14 14 GLU HB2 H 1 1.690 0.004 . 2 . . . . 34 E QB . 16591 1 74 . 1 1 14 14 GLU HB3 H 1 1.690 0.004 . 2 . . . . 34 E QB . 16591 1 75 . 1 1 14 14 GLU HG2 H 1 2.065 0.000 . 2 . . . . 34 E HG1 . 16591 1 76 . 1 1 14 14 GLU HG3 H 1 1.985 0.002 . 2 . . . . 34 E HG2 . 16591 1 77 . 1 1 14 14 GLU N N 15 118.945 0.069 . 1 . . . . 34 E N . 16591 1 78 . 1 1 16 16 GLY H H 1 6.963 0.003 . 1 . . . . 36 G H . 16591 1 79 . 1 1 16 16 GLY HA2 H 1 4.142 0.004 . 2 . . . . 36 G HA1 . 16591 1 80 . 1 1 16 16 GLY HA3 H 1 3.885 0.004 . 2 . . . . 36 G HA2 . 16591 1 81 . 1 1 16 16 GLY N N 15 109.823 0.031 . 1 . . . . 36 G N . 16591 1 82 . 1 1 17 17 THR H H 1 7.855 0.004 . 1 . . . . 37 T H . 16591 1 83 . 1 1 17 17 THR HA H 1 4.154 0.008 . 1 . . . . 37 T HA . 16591 1 84 . 1 1 17 17 THR HG21 H 1 1.121 0.000 . 1 . . . . 37 T QG2 . 16591 1 85 . 1 1 17 17 THR HG22 H 1 1.121 0.000 . 1 . . . . 37 T QG2 . 16591 1 86 . 1 1 17 17 THR HG23 H 1 1.121 0.000 . 1 . . . . 37 T QG2 . 16591 1 87 . 1 1 17 17 THR N N 15 103.483 0.037 . 1 . . . . 37 T N . 16591 1 88 . 1 1 18 18 VAL H H 1 7.306 0.004 . 1 . . . . 38 V H . 16591 1 89 . 1 1 18 18 VAL HA H 1 4.779 0.007 . 1 . . . . 38 V HA . 16591 1 90 . 1 1 18 18 VAL HB H 1 1.897 0.012 . 1 . . . . 38 V HB . 16591 1 91 . 1 1 18 18 VAL HG11 H 1 0.874 0.004 . 2 . . . . 38 V MG1 . 16591 1 92 . 1 1 18 18 VAL HG12 H 1 0.874 0.004 . 2 . . . . 38 V MG1 . 16591 1 93 . 1 1 18 18 VAL HG13 H 1 0.874 0.004 . 2 . . . . 38 V MG1 . 16591 1 94 . 1 1 18 18 VAL HG21 H 1 0.686 0.005 . 2 . . . . 38 V MG2 . 16591 1 95 . 1 1 18 18 VAL HG22 H 1 0.686 0.005 . 2 . . . . 38 V MG2 . 16591 1 96 . 1 1 18 18 VAL HG23 H 1 0.686 0.005 . 2 . . . . 38 V MG2 . 16591 1 97 . 1 1 18 18 VAL N N 15 120.846 0.012 . 1 . . . . 38 V N . 16591 1 98 . 1 1 19 19 ILE H H 1 8.549 0.004 . 1 . . . . 39 I H . 16591 1 99 . 1 1 19 19 ILE HA H 1 4.731 0.000 . 1 . . . . 39 I HA . 16591 1 100 . 1 1 19 19 ILE HB H 1 1.739 0.010 . 1 . . . . 39 I HB . 16591 1 101 . 1 1 19 19 ILE HD11 H 1 0.559 0.000 . 1 . . . . 39 I QD1 . 16591 1 102 . 1 1 19 19 ILE HD12 H 1 0.559 0.000 . 1 . . . . 39 I QD1 . 16591 1 103 . 1 1 19 19 ILE HD13 H 1 0.559 0.000 . 1 . . . . 39 I QD1 . 16591 1 104 . 1 1 19 19 ILE HG12 H 1 1.627 0.011 . 2 . . . . 39 I QG1 . 16591 1 105 . 1 1 19 19 ILE HG13 H 1 1.627 0.011 . 2 . . . . 39 I QG1 . 16591 1 106 . 1 1 19 19 ILE HG21 H 1 0.663 0.008 . 1 . . . . 39 I QG2 . 16591 1 107 . 1 1 19 19 ILE HG22 H 1 0.663 0.008 . 1 . . . . 39 I QG2 . 16591 1 108 . 1 1 19 19 ILE HG23 H 1 0.663 0.008 . 1 . . . . 39 I QG2 . 16591 1 109 . 1 1 19 19 ILE N N 15 129.241 0.026 . 1 . . . . 39 I N . 16591 1 110 . 1 1 21 21 LEU H H 1 8.122 0.007 . 1 . . . . 41 L H . 16591 1 111 . 1 1 21 21 LEU HA H 1 3.628 0.003 . 1 . . . . 41 L HA . 16591 1 112 . 1 1 21 21 LEU HB2 H 1 2.062 0.002 . 2 . . . . 41 L QB . 16591 1 113 . 1 1 21 21 LEU HB3 H 1 2.062 0.002 . 2 . . . . 41 L QB . 16591 1 114 . 1 1 21 21 LEU N N 15 122.932 0.043 . 1 . . . . 41 L N . 16591 1 115 . 1 1 22 22 GLY H H 1 8.969 0.005 . 1 . . . . 42 G H . 16591 1 116 . 1 1 22 22 GLY HA2 H 1 4.283 0.006 . 2 . . . . 42 G HA1 . 16591 1 117 . 1 1 22 22 GLY HA3 H 1 3.694 0.012 . 2 . . . . 42 G HA2 . 16591 1 118 . 1 1 22 22 GLY N N 15 113.807 0.044 . 1 . . . . 42 G N . 16591 1 119 . 1 1 23 23 SER H H 1 8.023 0.004 . 1 . . . . 43 S H . 16591 1 120 . 1 1 23 23 SER HA H 1 3.891 0.011 . 1 . . . . 43 S HA . 16591 1 121 . 1 1 23 23 SER HB2 H 1 3.843 0.005 . 2 . . . . 43 S QB . 16591 1 122 . 1 1 23 23 SER HB3 H 1 3.843 0.005 . 2 . . . . 43 S QB . 16591 1 123 . 1 1 23 23 SER N N 15 116.858 0.068 . 1 . . . . 43 S N . 16591 1 124 . 1 1 24 24 HIS H H 1 7.359 0.005 . 1 . . . . 44 H H . 16591 1 125 . 1 1 24 24 HIS HA H 1 5.276 0.006 . 1 . . . . 44 H HA . 16591 1 126 . 1 1 24 24 HIS HB2 H 1 3.157 0.005 . 2 . . . . 44 H HB1 . 16591 1 127 . 1 1 24 24 HIS HB3 H 1 3.013 0.006 . 2 . . . . 44 H HB2 . 16591 1 128 . 1 1 24 24 HIS N N 15 116.310 0.013 . 1 . . . . 44 H N . 16591 1 129 . 1 1 25 25 VAL H H 1 8.379 0.007 . 1 . . . . 45 V H . 16591 1 130 . 1 1 25 25 VAL HA H 1 4.489 0.007 . 1 . . . . 45 V HA . 16591 1 131 . 1 1 25 25 VAL HB H 1 1.738 0.009 . 1 . . . . 45 V HB . 16591 1 132 . 1 1 25 25 VAL HG11 H 1 0.433 0.018 . 1 . . . . 45 V HG11 . 16591 1 133 . 1 1 25 25 VAL HG12 H 1 0.433 0.018 . 1 . . . . 45 V HG12 . 16591 1 134 . 1 1 25 25 VAL HG13 H 1 0.433 0.018 . 1 . . . . 45 V HG13 . 16591 1 135 . 1 1 25 25 VAL HG21 H 1 0.433 0.018 . 1 . . . . 45 V HG21 . 16591 1 136 . 1 1 25 25 VAL HG22 H 1 0.433 0.018 . 1 . . . . 45 V HG22 . 16591 1 137 . 1 1 25 25 VAL HG23 H 1 0.433 0.018 . 1 . . . . 45 V HG23 . 16591 1 138 . 1 1 25 25 VAL N N 15 116.025 0.053 . 1 . . . . 45 V N . 16591 1 139 . 1 1 26 26 THR H H 1 8.463 0.006 . 1 . . . . 46 T H . 16591 1 140 . 1 1 26 26 THR HA H 1 5.095 0.001 . 1 . . . . 46 T HA . 16591 1 141 . 1 1 26 26 THR HB H 1 3.819 0.005 . 1 . . . . 46 T HB . 16591 1 142 . 1 1 26 26 THR HG21 H 1 0.934 0.006 . 1 . . . . 46 T QG2 . 16591 1 143 . 1 1 26 26 THR HG22 H 1 0.934 0.006 . 1 . . . . 46 T QG2 . 16591 1 144 . 1 1 26 26 THR HG23 H 1 0.934 0.006 . 1 . . . . 46 T QG2 . 16591 1 145 . 1 1 26 26 THR N N 15 122.189 0.021 . 1 . . . . 46 T N . 16591 1 146 . 1 1 27 27 PHE H H 1 9.227 0.008 . 1 . . . . 47 F H . 16591 1 147 . 1 1 27 27 PHE HA H 1 5.076 0.009 . 1 . . . . 47 F HA . 16591 1 148 . 1 1 27 27 PHE HB2 H 1 2.876 0.005 . 2 . . . . 47 F HB1 . 16591 1 149 . 1 1 27 27 PHE HB3 H 1 2.787 0.006 . 2 . . . . 47 F HB2 . 16591 1 150 . 1 1 27 27 PHE HD1 H 1 6.813 0.000 . 3 . . . . 47 F QD . 16591 1 151 . 1 1 27 27 PHE HD2 H 1 6.813 0.000 . 3 . . . . 47 F QD . 16591 1 152 . 1 1 27 27 PHE HE1 H 1 7.144 0.000 . 3 . . . . 47 F QE . 16591 1 153 . 1 1 27 27 PHE HE2 H 1 7.144 0.000 . 3 . . . . 47 F QE . 16591 1 154 . 1 1 27 27 PHE N N 15 125.555 0.031 . 1 . . . . 47 F N . 16591 1 155 . 1 1 28 28 VAL H H 1 9.152 0.004 . 1 . . . . 48 V H . 16591 1 156 . 1 1 28 28 VAL HA H 1 4.643 0.012 . 1 . . . . 48 V HA . 16591 1 157 . 1 1 28 28 VAL HB H 1 1.898 0.005 . 1 . . . . 48 V HB . 16591 1 158 . 1 1 28 28 VAL HG11 H 1 0.582 0.006 . 1 . . . . 48 V HG11 . 16591 1 159 . 1 1 28 28 VAL HG12 H 1 0.582 0.006 . 1 . . . . 48 V HG12 . 16591 1 160 . 1 1 28 28 VAL HG13 H 1 0.582 0.006 . 1 . . . . 48 V HG13 . 16591 1 161 . 1 1 28 28 VAL HG21 H 1 0.582 0.006 . 1 . . . . 48 V HG21 . 16591 1 162 . 1 1 28 28 VAL HG22 H 1 0.582 0.006 . 1 . . . . 48 V HG22 . 16591 1 163 . 1 1 28 28 VAL HG23 H 1 0.582 0.006 . 1 . . . . 48 V HG23 . 16591 1 164 . 1 1 28 28 VAL N N 15 124.206 0.019 . 1 . . . . 48 V N . 16591 1 165 . 1 1 29 29 CYS H H 1 8.824 0.006 . 1 . . . . 49 C H . 16591 1 166 . 1 1 29 29 CYS HA H 1 5.764 0.004 . 1 . . . . 49 C HA . 16591 1 167 . 1 1 29 29 CYS HB2 H 1 2.705 0.007 . 2 . . . . 49 C QB . 16591 1 168 . 1 1 29 29 CYS HB3 H 1 2.705 0.007 . 2 . . . . 49 C QB . 16591 1 169 . 1 1 29 29 CYS N N 15 125.629 0.053 . 1 . . . . 49 C N . 16591 1 170 . 1 1 30 30 ARG H H 1 8.625 0.008 . 1 . . . . 50 R H . 16591 1 171 . 1 1 30 30 ARG HA H 1 5.368 0.010 . 1 . . . . 50 R HA . 16591 1 172 . 1 1 30 30 ARG HB2 H 1 1.835 0.013 . 2 . . . . 50 R QB . 16591 1 173 . 1 1 30 30 ARG HB3 H 1 1.835 0.013 . 2 . . . . 50 R QB . 16591 1 174 . 1 1 30 30 ARG HD2 H 1 3.004 0.009 . 2 . . . . 50 R QD . 16591 1 175 . 1 1 30 30 ARG HD3 H 1 3.004 0.009 . 2 . . . . 50 R QD . 16591 1 176 . 1 1 30 30 ARG HG2 H 1 1.675 0.002 . 2 . . . . 50 R HG1 . 16591 1 177 . 1 1 30 30 ARG HG3 H 1 1.544 0.014 . 2 . . . . 50 R HG2 . 16591 1 178 . 1 1 30 30 ARG N N 15 120.998 0.098 . 1 . . . . 50 R N . 16591 1 179 . 1 1 31 31 GLY H H 1 8.413 0.005 . 1 . . . . 51 G H . 16591 1 180 . 1 1 31 31 GLY HA2 H 1 3.265 0.013 . 2 . . . . 51 G QA . 16591 1 181 . 1 1 31 31 GLY HA3 H 1 3.265 0.013 . 2 . . . . 51 G QA . 16591 1 182 . 1 1 31 31 GLY N N 15 108.629 0.022 . 1 . . . . 51 G N . 16591 1 183 . 1 1 33 33 VAL H H 1 7.745 0.003 . 1 . . . . 53 V H . 16591 1 184 . 1 1 33 33 VAL HA H 1 3.715 0.005 . 1 . . . . 53 V HA . 16591 1 185 . 1 1 33 33 VAL HB H 1 1.838 0.007 . 1 . . . . 53 V HB . 16591 1 186 . 1 1 33 33 VAL HG11 H 1 0.810 0.003 . 1 . . . . 53 V HG11 . 16591 1 187 . 1 1 33 33 VAL HG12 H 1 0.810 0.003 . 1 . . . . 53 V HG12 . 16591 1 188 . 1 1 33 33 VAL HG13 H 1 0.810 0.003 . 1 . . . . 53 V HG13 . 16591 1 189 . 1 1 33 33 VAL HG21 H 1 0.810 0.003 . 1 . . . . 53 V HG21 . 16591 1 190 . 1 1 33 33 VAL HG22 H 1 0.810 0.003 . 1 . . . . 53 V HG22 . 16591 1 191 . 1 1 33 33 VAL HG23 H 1 0.810 0.003 . 1 . . . . 53 V HG23 . 16591 1 192 . 1 1 33 33 VAL N N 15 117.762 0.046 . 1 . . . . 53 V N . 16591 1 193 . 1 1 34 34 GLY H H 1 8.706 0.003 . 1 . . . . 54 G H . 16591 1 194 . 1 1 34 34 GLY HA2 H 1 3.969 0.005 . 2 . . . . 54 G HA1 . 16591 1 195 . 1 1 34 34 GLY HA3 H 1 3.580 0.004 . 2 . . . . 54 G HA2 . 16591 1 196 . 1 1 34 34 GLY N N 15 111.177 0.018 . 1 . . . . 54 G N . 16591 1 197 . 1 1 35 35 VAL H H 1 6.554 0.006 . 1 . . . . 55 V H . 16591 1 198 . 1 1 35 35 VAL HA H 1 3.118 0.009 . 1 . . . . 55 V HA . 16591 1 199 . 1 1 35 35 VAL HB H 1 1.480 0.004 . 1 . . . . 55 V HB . 16591 1 200 . 1 1 35 35 VAL HG11 H 1 0.144 0.003 . 2 . . . . 55 V MG1 . 16591 1 201 . 1 1 35 35 VAL HG12 H 1 0.144 0.003 . 2 . . . . 55 V MG1 . 16591 1 202 . 1 1 35 35 VAL HG13 H 1 0.144 0.003 . 2 . . . . 55 V MG1 . 16591 1 203 . 1 1 35 35 VAL HG21 H 1 0.018 0.011 . 2 . . . . 55 V MG2 . 16591 1 204 . 1 1 35 35 VAL HG22 H 1 0.018 0.011 . 2 . . . . 55 V MG2 . 16591 1 205 . 1 1 35 35 VAL HG23 H 1 0.018 0.011 . 2 . . . . 55 V MG2 . 16591 1 206 . 1 1 35 35 VAL N N 15 118.825 0.060 . 1 . . . . 55 V N . 16591 1 207 . 1 1 36 36 GLN H H 1 8.376 0.008 . 1 . . . . 56 Q H . 16591 1 208 . 1 1 36 36 GLN HA H 1 4.425 0.009 . 1 . . . . 56 Q HA . 16591 1 209 . 1 1 36 36 GLN HB2 H 1 1.937 0.009 . 2 . . . . 56 Q QB . 16591 1 210 . 1 1 36 36 GLN HB3 H 1 1.937 0.009 . 2 . . . . 56 Q QB . 16591 1 211 . 1 1 36 36 GLN HE21 H 1 7.506 0.003 . 2 . . . . 56 Q HE21 . 16591 1 212 . 1 1 36 36 GLN HE22 H 1 6.714 0.002 . 2 . . . . 56 Q HE22 . 16591 1 213 . 1 1 36 36 GLN HG2 H 1 2.394 0.005 . 2 . . . . 56 Q QG . 16591 1 214 . 1 1 36 36 GLN HG3 H 1 2.394 0.005 . 2 . . . . 56 Q QG . 16591 1 215 . 1 1 36 36 GLN N N 15 124.702 0.053 . 1 . . . . 56 Q N . 16591 1 216 . 1 1 36 36 GLN NE2 N 15 111.664 0.040 . 1 . . . . 56 Q NE2 . 16591 1 217 . 1 1 37 37 THR H H 1 7.029 0.007 . 1 . . . . 57 T H . 16591 1 218 . 1 1 37 37 THR HA H 1 5.105 0.006 . 1 . . . . 57 T HA . 16591 1 219 . 1 1 37 37 THR HB H 1 3.545 0.003 . 1 . . . . 57 T HB . 16591 1 220 . 1 1 37 37 THR HG21 H 1 1.277 0.004 . 1 . . . . 57 T QG2 . 16591 1 221 . 1 1 37 37 THR HG22 H 1 1.277 0.004 . 1 . . . . 57 T QG2 . 16591 1 222 . 1 1 37 37 THR HG23 H 1 1.277 0.004 . 1 . . . . 57 T QG2 . 16591 1 223 . 1 1 37 37 THR N N 15 112.342 0.036 . 1 . . . . 57 T N . 16591 1 224 . 1 1 38 38 PHE H H 1 8.911 0.005 . 1 . . . . 58 F H . 16591 1 225 . 1 1 38 38 PHE HA H 1 5.290 0.006 . 1 . . . . 58 F HA . 16591 1 226 . 1 1 38 38 PHE HB2 H 1 3.184 0.004 . 2 . . . . 58 F HB1 . 16591 1 227 . 1 1 38 38 PHE HB3 H 1 2.623 0.004 . 2 . . . . 58 F HB2 . 16591 1 228 . 1 1 38 38 PHE HD1 H 1 7.208 0.007 . 3 . . . . 58 F QD . 16591 1 229 . 1 1 38 38 PHE HD2 H 1 7.208 0.007 . 3 . . . . 58 F QD . 16591 1 230 . 1 1 38 38 PHE N N 15 123.929 0.104 . 1 . . . . 58 F N . 16591 1 231 . 1 1 39 39 ARG H H 1 9.628 0.004 . 1 . . . . 59 R H . 16591 1 232 . 1 1 39 39 ARG HA H 1 5.665 0.004 . 1 . . . . 59 R HA . 16591 1 233 . 1 1 39 39 ARG HB2 H 1 2.060 0.010 . 2 . . . . 59 R HB1 . 16591 1 234 . 1 1 39 39 ARG HB3 H 1 1.747 0.006 . 2 . . . . 59 R HB2 . 16591 1 235 . 1 1 39 39 ARG HD2 H 1 3.243 0.000 . 2 . . . . 59 R QD . 16591 1 236 . 1 1 39 39 ARG HD3 H 1 3.243 0.000 . 2 . . . . 59 R QD . 16591 1 237 . 1 1 39 39 ARG HG2 H 1 1.588 0.000 . 2 . . . . 59 R HG1 . 16591 1 238 . 1 1 39 39 ARG HG3 H 1 1.092 0.004 . 2 . . . . 59 R HG2 . 16591 1 239 . 1 1 39 39 ARG N N 15 124.109 0.072 . 1 . . . . 59 R N . 16591 1 240 . 1 1 40 40 LEU H H 1 8.894 0.005 . 1 . . . . 60 L H . 16591 1 241 . 1 1 40 40 LEU HA H 1 4.814 0.006 . 1 . . . . 60 L HA . 16591 1 242 . 1 1 40 40 LEU HB2 H 1 1.106 0.010 . 2 . . . . 60 L QB . 16591 1 243 . 1 1 40 40 LEU HB3 H 1 1.106 0.010 . 2 . . . . 60 L QB . 16591 1 244 . 1 1 40 40 LEU HD11 H 1 -0.409 0.006 . 2 . . . . 60 L QD11 . 16591 1 245 . 1 1 40 40 LEU HD12 H 1 -0.409 0.006 . 2 . . . . 60 L QD12 . 16591 1 246 . 1 1 40 40 LEU HD13 H 1 -0.409 0.006 . 2 . . . . 60 L QD13 . 16591 1 247 . 1 1 40 40 LEU HD21 H 1 -0.409 0.006 . 2 . . . . 60 L QD21 . 16591 1 248 . 1 1 40 40 LEU HD22 H 1 -0.409 0.006 . 2 . . . . 60 L QD22 . 16591 1 249 . 1 1 40 40 LEU HD23 H 1 -0.409 0.006 . 2 . . . . 60 L QD23 . 16591 1 250 . 1 1 40 40 LEU N N 15 128.853 0.021 . 1 . . . . 60 L N . 16591 1 251 . 1 1 41 41 GLU H H 1 9.395 0.003 . 1 . . . . 61 E H . 16591 1 252 . 1 1 41 41 GLU HA H 1 4.680 0.005 . 1 . . . . 61 E HA . 16591 1 253 . 1 1 41 41 GLU HB2 H 1 1.699 0.007 . 2 . . . . 61 E QB . 16591 1 254 . 1 1 41 41 GLU HB3 H 1 1.699 0.007 . 2 . . . . 61 E QB . 16591 1 255 . 1 1 41 41 GLU HG2 H 1 1.989 0.006 . 2 . . . . 61 E HG1 . 16591 1 256 . 1 1 41 41 GLU HG3 H 1 1.882 0.008 . 2 . . . . 61 E HG2 . 16591 1 257 . 1 1 41 41 GLU N N 15 128.584 0.049 . 1 . . . . 61 E N . 16591 1 258 . 1 1 42 42 ARG H H 1 8.103 0.008 . 1 . . . . 62 R H . 16591 1 259 . 1 1 42 42 ARG HA H 1 4.496 0.004 . 1 . . . . 62 R HA . 16591 1 260 . 1 1 42 42 ARG HB2 H 1 1.691 0.006 . 2 . . . . 62 R QB . 16591 1 261 . 1 1 42 42 ARG HB3 H 1 1.691 0.006 . 2 . . . . 62 R QB . 16591 1 262 . 1 1 42 42 ARG HD2 H 1 2.737 0.006 . 2 . . . . 62 R QD . 16591 1 263 . 1 1 42 42 ARG HD3 H 1 2.737 0.006 . 2 . . . . 62 R QD . 16591 1 264 . 1 1 42 42 ARG HG2 H 1 1.365 0.009 . 2 . . . . 62 R QG . 16591 1 265 . 1 1 42 42 ARG HG3 H 1 1.365 0.009 . 2 . . . . 62 R QG . 16591 1 266 . 1 1 42 42 ARG N N 15 121.138 0.115 . 1 . . . . 62 R N . 16591 1 267 . 1 1 43 43 GLU H H 1 8.074 0.003 . 1 . . . . 63 E H . 16591 1 268 . 1 1 43 43 GLU HA H 1 3.927 0.002 . 1 . . . . 63 E HA . 16591 1 269 . 1 1 43 43 GLU HB2 H 1 1.866 0.000 . 2 . . . . 63 E QB . 16591 1 270 . 1 1 43 43 GLU HB3 H 1 1.866 0.000 . 2 . . . . 63 E QB . 16591 1 271 . 1 1 43 43 GLU HG2 H 1 2.111 0.001 . 2 . . . . 63 E QG . 16591 1 272 . 1 1 43 43 GLU HG3 H 1 2.111 0.001 . 2 . . . . 63 E QG . 16591 1 273 . 1 1 43 43 GLU N N 15 122.926 0.025 . 1 . . . . 63 E N . 16591 1 274 . 1 1 47 47 THR H H 1 7.439 0.004 . 1 . . . . 67 T H . 16591 1 275 . 1 1 47 47 THR HA H 1 4.310 0.004 . 1 . . . . 67 T HA . 16591 1 276 . 1 1 47 47 THR HB H 1 4.022 0.006 . 1 . . . . 67 T HB . 16591 1 277 . 1 1 47 47 THR HG21 H 1 1.055 0.003 . 1 . . . . 67 T QG2 . 16591 1 278 . 1 1 47 47 THR HG22 H 1 1.055 0.003 . 1 . . . . 67 T QG2 . 16591 1 279 . 1 1 47 47 THR HG23 H 1 1.055 0.003 . 1 . . . . 67 T QG2 . 16591 1 280 . 1 1 47 47 THR N N 15 114.536 0.029 . 1 . . . . 67 T N . 16591 1 281 . 1 1 48 48 TYR H H 1 7.845 0.005 . 1 . . . . 68 Y H . 16591 1 282 . 1 1 48 48 TYR HA H 1 5.244 0.005 . 1 . . . . 68 Y HA . 16591 1 283 . 1 1 48 48 TYR HB2 H 1 2.865 0.004 . 2 . . . . 68 Y HB1 . 16591 1 284 . 1 1 48 48 TYR HB3 H 1 2.671 0.003 . 2 . . . . 68 Y HB2 . 16591 1 285 . 1 1 48 48 TYR HD1 H 1 6.700 0.000 . 3 . . . . 68 Y QD . 16591 1 286 . 1 1 48 48 TYR HD2 H 1 6.700 0.000 . 3 . . . . 68 Y QD . 16591 1 287 . 1 1 48 48 TYR N N 15 120.070 0.024 . 1 . . . . 68 Y N . 16591 1 288 . 1 1 49 49 ASN H H 1 8.376 0.005 . 1 . . . . 69 N H . 16591 1 289 . 1 1 49 49 ASN HA H 1 5.047 0.004 . 1 . . . . 69 N HA . 16591 1 290 . 1 1 49 49 ASN HB2 H 1 3.019 0.002 . 2 . . . . 69 N HB1 . 16591 1 291 . 1 1 49 49 ASN HB3 H 1 2.469 0.003 . 2 . . . . 69 N HB2 . 16591 1 292 . 1 1 49 49 ASN HD21 H 1 7.644 0.001 . 2 . . . . 69 N HD21 . 16591 1 293 . 1 1 49 49 ASN HD22 H 1 6.900 0.002 . 2 . . . . 69 N HD22 . 16591 1 294 . 1 1 49 49 ASN N N 15 117.606 0.077 . 1 . . . . 69 N N . 16591 1 295 . 1 1 49 49 ASN ND2 N 15 111.233 0.050 . 1 . . . . 69 N ND2 . 16591 1 296 . 1 1 50 50 ASP H H 1 8.838 0.004 . 1 . . . . 70 D H . 16591 1 297 . 1 1 50 50 ASP HA H 1 6.167 0.008 . 1 . . . . 70 D HA . 16591 1 298 . 1 1 50 50 ASP HB2 H 1 2.698 0.006 . 2 . . . . 70 D HB1 . 16591 1 299 . 1 1 50 50 ASP HB3 H 1 2.605 0.004 . 2 . . . . 70 D HB2 . 16591 1 300 . 1 1 50 50 ASP N N 15 122.929 0.031 . 1 . . . . 70 D N . 16591 1 301 . 1 1 51 51 THR H H 1 9.277 0.005 . 1 . . . . 71 T H . 16591 1 302 . 1 1 51 51 THR HA H 1 4.832 0.005 . 1 . . . . 71 T HA . 16591 1 303 . 1 1 51 51 THR HB H 1 4.011 0.004 . 1 . . . . 71 T HB . 16591 1 304 . 1 1 51 51 THR HG21 H 1 0.869 0.005 . 1 . . . . 71 T QG2 . 16591 1 305 . 1 1 51 51 THR HG22 H 1 0.869 0.005 . 1 . . . . 71 T QG2 . 16591 1 306 . 1 1 51 51 THR HG23 H 1 0.869 0.005 . 1 . . . . 71 T QG2 . 16591 1 307 . 1 1 51 51 THR N N 15 113.743 0.026 . 1 . . . . 71 T N . 16591 1 308 . 1 1 52 52 GLU H H 1 8.639 0.003 . 1 . . . . 72 E H . 16591 1 309 . 1 1 52 52 GLU HA H 1 5.060 0.005 . 1 . . . . 72 E HA . 16591 1 310 . 1 1 52 52 GLU HB2 H 1 1.863 0.004 . 2 . . . . 72 E QB . 16591 1 311 . 1 1 52 52 GLU HB3 H 1 1.863 0.004 . 2 . . . . 72 E QB . 16591 1 312 . 1 1 52 52 GLU HG2 H 1 2.481 0.002 . 2 . . . . 72 E HG1 . 16591 1 313 . 1 1 52 52 GLU HG3 H 1 2.378 0.005 . 2 . . . . 72 E HG2 . 16591 1 314 . 1 1 52 52 GLU N N 15 124.936 0.047 . 1 . . . . 72 E N . 16591 1 315 . 1 1 53 53 ASP H H 1 8.835 0.003 . 1 . . . . 73 D H . 16591 1 316 . 1 1 53 53 ASP HA H 1 4.783 0.003 . 1 . . . . 73 D HA . 16591 1 317 . 1 1 53 53 ASP HB2 H 1 2.791 0.006 . 2 . . . . 73 D HB1 . 16591 1 318 . 1 1 53 53 ASP HB3 H 1 2.511 0.007 . 2 . . . . 73 D HB2 . 16591 1 319 . 1 1 53 53 ASP N N 15 126.715 0.059 . 1 . . . . 73 D N . 16591 1 320 . 1 1 54 54 VAL H H 1 7.631 0.003 . 1 . . . . 74 V H . 16591 1 321 . 1 1 54 54 VAL HA H 1 4.433 0.008 . 1 . . . . 74 V HA . 16591 1 322 . 1 1 54 54 VAL HB H 1 1.957 0.003 . 1 . . . . 74 V HB . 16591 1 323 . 1 1 54 54 VAL HG11 H 1 0.977 0.003 . 2 . . . . 74 V MG1 . 16591 1 324 . 1 1 54 54 VAL HG12 H 1 0.977 0.003 . 2 . . . . 74 V MG1 . 16591 1 325 . 1 1 54 54 VAL HG13 H 1 0.977 0.003 . 2 . . . . 74 V MG1 . 16591 1 326 . 1 1 54 54 VAL HG21 H 1 0.817 0.005 . 2 . . . . 74 V MG2 . 16591 1 327 . 1 1 54 54 VAL HG22 H 1 0.817 0.005 . 2 . . . . 74 V MG2 . 16591 1 328 . 1 1 54 54 VAL HG23 H 1 0.817 0.005 . 2 . . . . 74 V MG2 . 16591 1 329 . 1 1 54 54 VAL N N 15 123.659 0.036 . 1 . . . . 74 V N . 16591 1 330 . 1 1 55 55 SER H H 1 9.066 0.003 . 1 . . . . 75 S H . 16591 1 331 . 1 1 55 55 SER HA H 1 4.792 0.009 . 1 . . . . 75 S HA . 16591 1 332 . 1 1 55 55 SER HB2 H 1 3.743 0.005 . 2 . . . . 75 S QB . 16591 1 333 . 1 1 55 55 SER HB3 H 1 3.743 0.005 . 2 . . . . 75 S QB . 16591 1 334 . 1 1 55 55 SER N N 15 122.544 0.011 . 1 . . . . 75 S N . 16591 1 335 . 1 1 56 56 GLN H H 1 8.825 0.011 . 1 . . . . 76 Q H . 16591 1 336 . 1 1 56 56 GLN HA H 1 4.592 0.016 . 1 . . . . 76 Q HA . 16591 1 337 . 1 1 56 56 GLN HB2 H 1 2.030 0.006 . 2 . . . . 76 Q HB1 . 16591 1 338 . 1 1 56 56 GLN HB3 H 1 1.918 0.015 . 2 . . . . 76 Q HB2 . 16591 1 339 . 1 1 56 56 GLN HE21 H 1 6.617 0.003 . 2 . . . . 76 Q HE21 . 16591 1 340 . 1 1 56 56 GLN HE22 H 1 7.339 0.003 . 2 . . . . 76 Q HE22 . 16591 1 341 . 1 1 56 56 GLN HG2 H 1 2.389 0.013 . 2 . . . . 76 Q HG1 . 16591 1 342 . 1 1 56 56 GLN HG3 H 1 2.302 0.001 . 2 . . . . 76 Q HG2 . 16591 1 343 . 1 1 56 56 GLN N N 15 123.416 0.040 . 1 . . . . 76 Q N . 16591 1 344 . 1 1 56 56 GLN NE2 N 15 111.235 0.065 . 1 . . . . 76 Q NE2 . 16591 1 345 . 1 1 57 57 ALA H H 1 8.414 0.004 . 1 . . . . 77 A H . 16591 1 346 . 1 1 57 57 ALA HA H 1 4.238 0.013 . 1 . . . . 77 A HA . 16591 1 347 . 1 1 57 57 ALA HB1 H 1 1.151 0.004 . 1 . . . . 77 A MB . 16591 1 348 . 1 1 57 57 ALA HB2 H 1 1.151 0.004 . 1 . . . . 77 A MB . 16591 1 349 . 1 1 57 57 ALA HB3 H 1 1.151 0.004 . 1 . . . . 77 A MB . 16591 1 350 . 1 1 57 57 ALA N N 15 130.460 0.088 . 1 . . . . 77 A N . 16591 1 351 . 1 1 58 58 SER H H 1 8.484 0.013 . 1 . . . . 78 S H . 16591 1 352 . 1 1 58 58 SER HA H 1 4.779 0.012 . 1 . . . . 78 S HA . 16591 1 353 . 1 1 58 58 SER HB2 H 1 4.199 0.000 . 2 . . . . 78 S HB1 . 16591 1 354 . 1 1 58 58 SER HB3 H 1 3.835 0.002 . 2 . . . . 78 S HB2 . 16591 1 355 . 1 1 58 58 SER N N 15 115.344 0.061 . 1 . . . . 78 S N . 16591 1 356 . 1 1 59 59 PRO HA H 1 4.300 0.004 . 1 . . . . 79 P HA . 16591 1 357 . 1 1 60 60 SER H H 1 7.956 0.007 . 1 . . . . 80 S H . 16591 1 358 . 1 1 60 60 SER HA H 1 4.592 0.015 . 1 . . . . 80 S HA . 16591 1 359 . 1 1 60 60 SER HB2 H 1 3.950 0.005 . 2 . . . . 80 S HB1 . 16591 1 360 . 1 1 60 60 SER HB3 H 1 3.674 0.012 . 2 . . . . 80 S HB2 . 16591 1 361 . 1 1 60 60 SER N N 15 107.547 0.028 . 1 . . . . 80 S N . 16591 1 362 . 1 1 61 61 GLU H H 1 7.474 0.006 . 1 . . . . 81 E H . 16591 1 363 . 1 1 61 61 GLU HA H 1 5.252 0.009 . 1 . . . . 81 E HA . 16591 1 364 . 1 1 61 61 GLU HB2 H 1 1.803 0.002 . 2 . . . . 81 E QB . 16591 1 365 . 1 1 61 61 GLU HB3 H 1 1.803 0.002 . 2 . . . . 81 E QB . 16591 1 366 . 1 1 61 61 GLU HG2 H 1 2.098 0.003 . 2 . . . . 81 E HG1 . 16591 1 367 . 1 1 61 61 GLU HG3 H 1 2.045 0.008 . 2 . . . . 81 E HG2 . 16591 1 368 . 1 1 61 61 GLU N N 15 122.254 0.094 . 1 . . . . 81 E N . 16591 1 369 . 1 1 62 62 SER H H 1 8.654 0.007 . 1 . . . . 82 S H . 16591 1 370 . 1 1 62 62 SER HA H 1 5.140 0.004 . 1 . . . . 82 S HA . 16591 1 371 . 1 1 62 62 SER HB2 H 1 3.730 0.013 . 2 . . . . 82 S HB1 . 16591 1 372 . 1 1 62 62 SER HB3 H 1 3.656 0.009 . 2 . . . . 82 S HB2 . 16591 1 373 . 1 1 62 62 SER N N 15 118.608 0.082 . 1 . . . . 82 S N . 16591 1 374 . 1 1 63 63 GLU H H 1 8.854 0.007 . 1 . . . . 83 E H . 16591 1 375 . 1 1 63 63 GLU HA H 1 5.333 0.005 . 1 . . . . 83 E HA . 16591 1 376 . 1 1 63 63 GLU HB2 H 1 1.708 0.007 . 2 . . . . 83 E QB . 16591 1 377 . 1 1 63 63 GLU HB3 H 1 1.708 0.007 . 2 . . . . 83 E QB . 16591 1 378 . 1 1 63 63 GLU HG2 H 1 1.833 0.004 . 2 . . . . 83 E QG . 16591 1 379 . 1 1 63 63 GLU HG3 H 1 1.833 0.004 . 2 . . . . 83 E QG . 16591 1 380 . 1 1 63 63 GLU N N 15 118.094 0.089 . 1 . . . . 83 E N . 16591 1 381 . 1 1 64 64 ALA H H 1 8.193 0.005 . 1 . . . . 84 A H . 16591 1 382 . 1 1 64 64 ALA HA H 1 4.577 0.005 . 1 . . . . 84 A HA . 16591 1 383 . 1 1 64 64 ALA HB1 H 1 0.896 0.004 . 1 . . . . 84 A MB . 16591 1 384 . 1 1 64 64 ALA HB2 H 1 0.896 0.004 . 1 . . . . 84 A MB . 16591 1 385 . 1 1 64 64 ALA HB3 H 1 0.896 0.004 . 1 . . . . 84 A MB . 16591 1 386 . 1 1 64 64 ALA N N 15 122.505 0.016 . 1 . . . . 84 A N . 16591 1 387 . 1 1 65 65 ARG H H 1 8.355 0.004 . 1 . . . . 85 R H . 16591 1 388 . 1 1 65 65 ARG HA H 1 5.160 0.005 . 1 . . . . 85 R HA . 16591 1 389 . 1 1 65 65 ARG HB2 H 1 1.389 0.013 . 2 . . . . 85 R QB . 16591 1 390 . 1 1 65 65 ARG HB3 H 1 1.389 0.013 . 2 . . . . 85 R QB . 16591 1 391 . 1 1 65 65 ARG HD2 H 1 2.927 0.000 . 2 . . . . 85 R QD . 16591 1 392 . 1 1 65 65 ARG HD3 H 1 2.927 0.000 . 2 . . . . 85 R QD . 16591 1 393 . 1 1 65 65 ARG HG2 H 1 1.271 0.004 . 2 . . . . 85 R QG . 16591 1 394 . 1 1 65 65 ARG HG3 H 1 1.271 0.004 . 2 . . . . 85 R QG . 16591 1 395 . 1 1 65 65 ARG N N 15 118.260 0.100 . 1 . . . . 85 R N . 16591 1 396 . 1 1 66 66 PHE H H 1 9.315 0.003 . 1 . . . . 86 F H . 16591 1 397 . 1 1 66 66 PHE HA H 1 4.643 0.006 . 1 . . . . 86 F HA . 16591 1 398 . 1 1 66 66 PHE HB2 H 1 3.073 0.001 . 2 . . . . 86 F QB . 16591 1 399 . 1 1 66 66 PHE HB3 H 1 3.073 0.001 . 2 . . . . 86 F QB . 16591 1 400 . 1 1 66 66 PHE HD1 H 1 7.144 0.002 . 3 . . . . 86 F QD . 16591 1 401 . 1 1 66 66 PHE HD2 H 1 7.144 0.002 . 3 . . . . 86 F QD . 16591 1 402 . 1 1 66 66 PHE N N 15 121.781 0.017 . 1 . . . . 86 F N . 16591 1 403 . 1 1 67 67 ARG H H 1 8.897 0.001 . 1 . . . . 87 R H . 16591 1 404 . 1 1 67 67 ARG HA H 1 5.002 0.005 . 1 . . . . 87 R HA . 16591 1 405 . 1 1 67 67 ARG HB2 H 1 1.776 0.000 . 2 . . . . 87 R HB1 . 16591 1 406 . 1 1 67 67 ARG HB3 H 1 1.557 0.006 . 2 . . . . 87 R HB2 . 16591 1 407 . 1 1 67 67 ARG HD2 H 1 3.019 0.013 . 2 . . . . 87 R QD . 16591 1 408 . 1 1 67 67 ARG HD3 H 1 3.019 0.013 . 2 . . . . 87 R QD . 16591 1 409 . 1 1 67 67 ARG HG2 H 1 1.457 0.003 . 2 . . . . 87 R HG1 . 16591 1 410 . 1 1 67 67 ARG HG3 H 1 1.280 0.008 . 2 . . . . 87 R HG2 . 16591 1 411 . 1 1 67 67 ARG N N 15 125.508 0.070 . 1 . . . . 87 R N . 16591 1 412 . 1 1 68 68 ILE H H 1 9.390 0.002 . 1 . . . . 88 I H . 16591 1 413 . 1 1 68 68 ILE HA H 1 4.216 0.004 . 1 . . . . 88 I HA . 16591 1 414 . 1 1 68 68 ILE HB H 1 1.843 0.003 . 1 . . . . 88 I HB . 16591 1 415 . 1 1 68 68 ILE HD11 H 1 0.769 0.008 . 1 . . . . 88 I QD1 . 16591 1 416 . 1 1 68 68 ILE HD12 H 1 0.769 0.008 . 1 . . . . 88 I QD1 . 16591 1 417 . 1 1 68 68 ILE HD13 H 1 0.769 0.008 . 1 . . . . 88 I QD1 . 16591 1 418 . 1 1 68 68 ILE HG12 H 1 1.507 0.008 . 2 . . . . 88 I QG1 . 16591 1 419 . 1 1 68 68 ILE HG13 H 1 1.507 0.008 . 2 . . . . 88 I QG1 . 16591 1 420 . 1 1 68 68 ILE HG21 H 1 1.105 0.011 . 1 . . . . 88 I QG2 . 16591 1 421 . 1 1 68 68 ILE HG22 H 1 1.105 0.011 . 1 . . . . 88 I QG2 . 16591 1 422 . 1 1 68 68 ILE HG23 H 1 1.105 0.011 . 1 . . . . 88 I QG2 . 16591 1 423 . 1 1 68 68 ILE N N 15 129.893 0.051 . 1 . . . . 88 I N . 16591 1 424 . 1 1 69 69 ASP H H 1 8.354 0.005 . 1 . . . . 89 D H . 16591 1 425 . 1 1 69 69 ASP HA H 1 4.434 0.006 . 1 . . . . 89 D HA . 16591 1 426 . 1 1 69 69 ASP HB2 H 1 2.555 0.006 . 2 . . . . 89 D HB1 . 16591 1 427 . 1 1 69 69 ASP HB3 H 1 2.464 0.004 . 2 . . . . 89 D HB2 . 16591 1 428 . 1 1 69 69 ASP N N 15 125.296 0.094 . 1 . . . . 89 D N . 16591 1 429 . 1 1 70 70 SER H H 1 7.958 0.003 . 1 . . . . 90 S H . 16591 1 430 . 1 1 70 70 SER HA H 1 4.072 0.003 . 1 . . . . 90 S HA . 16591 1 431 . 1 1 70 70 SER HB2 H 1 3.720 0.007 . 2 . . . . 90 S HB1 . 16591 1 432 . 1 1 70 70 SER HB3 H 1 3.523 0.009 . 2 . . . . 90 S HB2 . 16591 1 433 . 1 1 70 70 SER N N 15 112.071 0.025 . 1 . . . . 90 S N . 16591 1 434 . 1 1 71 71 VAL H H 1 8.911 0.003 . 1 . . . . 91 V H . 16591 1 435 . 1 1 71 71 VAL HA H 1 3.969 0.004 . 1 . . . . 91 V HA . 16591 1 436 . 1 1 71 71 VAL HB H 1 1.918 0.003 . 1 . . . . 91 V HB . 16591 1 437 . 1 1 71 71 VAL HG11 H 1 0.826 0.021 . 1 . . . . 91 V HG11 . 16591 1 438 . 1 1 71 71 VAL HG12 H 1 0.826 0.021 . 1 . . . . 91 V HG12 . 16591 1 439 . 1 1 71 71 VAL HG13 H 1 0.826 0.021 . 1 . . . . 91 V HG13 . 16591 1 440 . 1 1 71 71 VAL HG21 H 1 0.826 0.021 . 1 . . . . 91 V HG21 . 16591 1 441 . 1 1 71 71 VAL HG22 H 1 0.826 0.021 . 1 . . . . 91 V HG22 . 16591 1 442 . 1 1 71 71 VAL HG23 H 1 0.826 0.021 . 1 . . . . 91 V HG23 . 16591 1 443 . 1 1 71 71 VAL N N 15 122.968 0.091 . 1 . . . . 91 V N . 16591 1 444 . 1 1 72 72 SER H H 1 9.240 0.004 . 1 . . . . 92 S H . 16591 1 445 . 1 1 72 72 SER HA H 1 4.779 0.012 . 1 . . . . 92 S HA . 16591 1 446 . 1 1 72 72 SER HB2 H 1 4.125 0.005 . 2 . . . . 92 S HB1 . 16591 1 447 . 1 1 72 72 SER HB3 H 1 3.894 0.001 . 2 . . . . 92 S HB2 . 16591 1 448 . 1 1 72 72 SER N N 15 122.356 0.068 . 1 . . . . 92 S N . 16591 1 449 . 1 1 73 73 GLU H H 1 9.733 0.003 . 1 . . . . 93 E H . 16591 1 450 . 1 1 73 73 GLU HA H 1 3.910 0.000 . 1 . . . . 93 E HA . 16591 1 451 . 1 1 73 73 GLU HB2 H 1 2.028 0.005 . 2 . . . . 93 E QB . 16591 1 452 . 1 1 73 73 GLU HB3 H 1 2.028 0.005 . 2 . . . . 93 E QB . 16591 1 453 . 1 1 73 73 GLU HG2 H 1 2.306 0.000 . 2 . . . . 93 E QG . 16591 1 454 . 1 1 73 73 GLU HG3 H 1 2.306 0.000 . 2 . . . . 93 E QG . 16591 1 455 . 1 1 73 73 GLU N N 15 121.997 0.037 . 1 . . . . 93 E N . 16591 1 456 . 1 1 75 75 ASN H H 1 8.028 0.003 . 1 . . . . 95 N H . 16591 1 457 . 1 1 75 75 ASN HA H 1 4.640 0.005 . 1 . . . . 95 N HA . 16591 1 458 . 1 1 75 75 ASN HB2 H 1 2.861 0.006 . 2 . . . . 95 N HB1 . 16591 1 459 . 1 1 75 75 ASN HB3 H 1 2.708 0.005 . 2 . . . . 95 N HB2 . 16591 1 460 . 1 1 75 75 ASN HD21 H 1 7.917 0.004 . 2 . . . . 95 N HD21 . 16591 1 461 . 1 1 75 75 ASN HD22 H 1 7.292 0.004 . 2 . . . . 95 N HD22 . 16591 1 462 . 1 1 75 75 ASN N N 15 115.022 0.012 . 1 . . . . 95 N N . 16591 1 463 . 1 1 75 75 ASN ND2 N 15 109.305 0.103 . 1 . . . . 95 N ND2 . 16591 1 464 . 1 1 76 76 ALA H H 1 7.457 0.005 . 1 . . . . 96 A H . 16591 1 465 . 1 1 76 76 ALA HA H 1 4.177 0.008 . 1 . . . . 96 A HA . 16591 1 466 . 1 1 76 76 ALA HB1 H 1 1.600 0.005 . 1 . . . . 96 A MB . 16591 1 467 . 1 1 76 76 ALA HB2 H 1 1.600 0.005 . 1 . . . . 96 A MB . 16591 1 468 . 1 1 76 76 ALA HB3 H 1 1.600 0.005 . 1 . . . . 96 A MB . 16591 1 469 . 1 1 76 76 ALA N N 15 122.819 0.087 . 1 . . . . 96 A N . 16591 1 470 . 1 1 77 77 GLY H H 1 8.812 0.005 . 1 . . . . 97 G H . 16591 1 471 . 1 1 77 77 GLY HA2 H 1 4.841 0.003 . 2 . . . . 97 G HA1 . 16591 1 472 . 1 1 77 77 GLY HA3 H 1 3.922 0.001 . 2 . . . . 97 G HA2 . 16591 1 473 . 1 1 77 77 GLY N N 15 109.755 0.082 . 1 . . . . 97 G N . 16591 1 474 . 1 1 78 78 PRO HD2 H 1 3.612 0.000 . 2 . . . . 98 P HD1 . 16591 1 475 . 1 1 78 78 PRO HD3 H 1 3.451 0.000 . 2 . . . . 98 P HD2 . 16591 1 476 . 1 1 79 79 TYR H H 1 9.063 0.004 . 1 . . . . 99 Y H . 16591 1 477 . 1 1 79 79 TYR HA H 1 5.172 0.009 . 1 . . . . 99 Y HA . 16591 1 478 . 1 1 79 79 TYR HB2 H 1 2.345 0.006 . 2 . . . . 99 Y HB1 . 16591 1 479 . 1 1 79 79 TYR HB3 H 1 2.123 0.006 . 2 . . . . 99 Y HB2 . 16591 1 480 . 1 1 79 79 TYR N N 15 122.497 0.023 . 1 . . . . 99 Y N . 16591 1 481 . 1 1 80 80 ARG H H 1 8.641 0.004 . 1 . . . . 100 R H . 16591 1 482 . 1 1 80 80 ARG HA H 1 4.555 0.008 . 1 . . . . 100 R HA . 16591 1 483 . 1 1 80 80 ARG HB2 H 1 1.530 0.006 . 2 . . . . 100 R QB . 16591 1 484 . 1 1 80 80 ARG HB3 H 1 1.530 0.006 . 2 . . . . 100 R QB . 16591 1 485 . 1 1 80 80 ARG HG2 H 1 1.369 0.008 . 2 . . . . 100 R HG1 . 16591 1 486 . 1 1 80 80 ARG HG3 H 1 1.219 0.009 . 2 . . . . 100 R HG2 . 16591 1 487 . 1 1 80 80 ARG N N 15 114.598 0.029 . 1 . . . . 100 R N . 16591 1 488 . 1 1 81 81 CYS H H 1 8.828 0.005 . 1 . . . . 101 C H . 16591 1 489 . 1 1 81 81 CYS HA H 1 5.983 0.004 . 1 . . . . 101 C HA . 16591 1 490 . 1 1 81 81 CYS HB2 H 1 3.175 0.002 . 2 . . . . 101 C HB1 . 16591 1 491 . 1 1 81 81 CYS HB3 H 1 2.925 0.003 . 2 . . . . 101 C HB2 . 16591 1 492 . 1 1 81 81 CYS N N 15 117.450 0.064 . 1 . . . . 101 C N . 16591 1 493 . 1 1 82 82 ILE H H 1 9.421 0.005 . 1 . . . . 102 I H . 16591 1 494 . 1 1 82 82 ILE HA H 1 4.295 0.004 . 1 . . . . 102 I HA . 16591 1 495 . 1 1 82 82 ILE HB H 1 1.709 0.004 . 1 . . . . 102 I HB . 16591 1 496 . 1 1 82 82 ILE HD11 H 1 0.547 0.007 . 1 . . . . 102 I QD1 . 16591 1 497 . 1 1 82 82 ILE HD12 H 1 0.547 0.007 . 1 . . . . 102 I QD1 . 16591 1 498 . 1 1 82 82 ILE HD13 H 1 0.547 0.007 . 1 . . . . 102 I QD1 . 16591 1 499 . 1 1 82 82 ILE HG12 H 1 1.405 0.012 . 2 . . . . 102 I QG1 . 16591 1 500 . 1 1 82 82 ILE HG13 H 1 1.405 0.012 . 2 . . . . 102 I QG1 . 16591 1 501 . 1 1 82 82 ILE HG21 H 1 0.926 0.000 . 1 . . . . 102 I QG2 . 16591 1 502 . 1 1 82 82 ILE HG22 H 1 0.926 0.000 . 1 . . . . 102 I QG2 . 16591 1 503 . 1 1 82 82 ILE HG23 H 1 0.926 0.000 . 1 . . . . 102 I QG2 . 16591 1 504 . 1 1 82 82 ILE N N 15 119.211 0.043 . 1 . . . . 102 I N . 16591 1 505 . 1 1 83 83 TYR H H 1 8.574 0.007 . 1 . . . . 103 Y H . 16591 1 506 . 1 1 83 83 TYR HA H 1 5.605 0.008 . 1 . . . . 103 Y HA . 16591 1 507 . 1 1 83 83 TYR HB2 H 1 2.540 0.007 . 2 . . . . 103 Y HB1 . 16591 1 508 . 1 1 83 83 TYR HB3 H 1 2.137 0.002 . 2 . . . . 103 Y HB2 . 16591 1 509 . 1 1 83 83 TYR N N 15 119.588 0.050 . 1 . . . . 103 Y N . 16591 1 510 . 1 1 84 84 TYR H H 1 8.636 0.005 . 1 . . . . 104 Y H . 16591 1 511 . 1 1 84 84 TYR HA H 1 4.266 0.011 . 1 . . . . 104 Y HA . 16591 1 512 . 1 1 84 84 TYR HB2 H 1 3.741 0.009 . 2 . . . . 104 Y QB . 16591 1 513 . 1 1 84 84 TYR HB3 H 1 3.741 0.009 . 2 . . . . 104 Y QB . 16591 1 514 . 1 1 84 84 TYR N N 15 120.646 0.081 . 1 . . . . 104 Y N . 16591 1 515 . 1 1 85 85 LYS H H 1 8.104 0.005 . 1 . . . . 105 K H . 16591 1 516 . 1 1 85 85 LYS HA H 1 4.476 0.005 . 1 . . . . 105 K HA . 16591 1 517 . 1 1 85 85 LYS HB2 H 1 1.889 0.006 . 2 . . . . 105 K QB . 16591 1 518 . 1 1 85 85 LYS HB3 H 1 1.889 0.006 . 2 . . . . 105 K QB . 16591 1 519 . 1 1 85 85 LYS HD2 H 1 1.296 0.000 . 2 . . . . 105 K QD . 16591 1 520 . 1 1 85 85 LYS HD3 H 1 1.296 0.000 . 2 . . . . 105 K QD . 16591 1 521 . 1 1 85 85 LYS HE2 H 1 2.881 0.000 . 2 . . . . 105 K QE . 16591 1 522 . 1 1 85 85 LYS HE3 H 1 2.881 0.000 . 2 . . . . 105 K QE . 16591 1 523 . 1 1 85 85 LYS HG2 H 1 1.141 0.007 . 2 . . . . 105 K QG . 16591 1 524 . 1 1 85 85 LYS HG3 H 1 1.141 0.007 . 2 . . . . 105 K QG . 16591 1 525 . 1 1 85 85 LYS N N 15 132.321 0.072 . 1 . . . . 105 K N . 16591 1 526 . 1 1 88 88 LYS H H 1 8.343 0.004 . 1 . . . . 108 K H . 16591 1 527 . 1 1 88 88 LYS HA H 1 4.822 0.003 . 1 . . . . 108 K HA . 16591 1 528 . 1 1 88 88 LYS HB2 H 1 1.728 0.005 . 2 . . . . 108 K QB . 16591 1 529 . 1 1 88 88 LYS HB3 H 1 1.728 0.005 . 2 . . . . 108 K QB . 16591 1 530 . 1 1 88 88 LYS HD2 H 1 1.641 0.004 . 2 . . . . 108 K QD . 16591 1 531 . 1 1 88 88 LYS HD3 H 1 1.641 0.004 . 2 . . . . 108 K QD . 16591 1 532 . 1 1 88 88 LYS HE2 H 1 2.960 0.005 . 2 . . . . 108 K QE . 16591 1 533 . 1 1 88 88 LYS HE3 H 1 2.960 0.005 . 2 . . . . 108 K QE . 16591 1 534 . 1 1 88 88 LYS HG2 H 1 1.288 0.003 . 2 . . . . 108 K QG . 16591 1 535 . 1 1 88 88 LYS HG3 H 1 1.288 0.003 . 2 . . . . 108 K QG . 16591 1 536 . 1 1 88 88 LYS N N 15 125.929 0.062 . 1 . . . . 108 K N . 16591 1 537 . 1 1 89 89 TRP H H 1 8.296 0.002 . 1 . . . . 109 W H . 16591 1 538 . 1 1 89 89 TRP HA H 1 5.081 0.006 . 1 . . . . 109 W HA . 16591 1 539 . 1 1 89 89 TRP HB2 H 1 3.159 0.003 . 2 . . . . 109 W HB1 . 16591 1 540 . 1 1 89 89 TRP HB3 H 1 2.920 0.006 . 2 . . . . 109 W HB2 . 16591 1 541 . 1 1 89 89 TRP HE1 H 1 9.735 0.002 . 1 . . . . 109 W HE1 . 16591 1 542 . 1 1 89 89 TRP N N 15 119.817 0.080 . 1 . . . . 109 W N . 16591 1 543 . 1 1 89 89 TRP NE1 N 15 130.195 0.010 . 1 . . . . 109 W NE1 . 16591 1 544 . 1 1 90 90 SER H H 1 9.187 0.003 . 1 . . . . 110 S H . 16591 1 545 . 1 1 90 90 SER HA H 1 3.965 0.005 . 1 . . . . 110 S HA . 16591 1 546 . 1 1 90 90 SER HB2 H 1 3.707 0.006 . 2 . . . . 110 S QB . 16591 1 547 . 1 1 90 90 SER HB3 H 1 3.707 0.006 . 2 . . . . 110 S QB . 16591 1 548 . 1 1 90 90 SER N N 15 118.723 0.015 . 1 . . . . 110 S N . 16591 1 549 . 1 1 91 91 GLU H H 1 8.233 0.005 . 1 . . . . 111 E H . 16591 1 550 . 1 1 91 91 GLU HA H 1 4.315 0.005 . 1 . . . . 111 E HA . 16591 1 551 . 1 1 91 91 GLU HB2 H 1 2.107 0.003 . 2 . . . . 111 E HB1 . 16591 1 552 . 1 1 91 91 GLU HB3 H 1 1.930 0.001 . 2 . . . . 111 E HB2 . 16591 1 553 . 1 1 91 91 GLU HG2 H 1 2.379 0.004 . 2 . . . . 111 E QG . 16591 1 554 . 1 1 91 91 GLU HG3 H 1 2.379 0.004 . 2 . . . . 111 E QG . 16591 1 555 . 1 1 91 91 GLU N N 15 115.422 0.022 . 1 . . . . 111 E N . 16591 1 556 . 1 1 92 92 GLN H H 1 8.599 0.005 . 1 . . . . 112 Q H . 16591 1 557 . 1 1 92 92 GLN HA H 1 4.508 0.004 . 1 . . . . 112 Q HA . 16591 1 558 . 1 1 92 92 GLN HB2 H 1 1.904 0.004 . 2 . . . . 112 Q QB . 16591 1 559 . 1 1 92 92 GLN HB3 H 1 1.904 0.004 . 2 . . . . 112 Q QB . 16591 1 560 . 1 1 92 92 GLN HE21 H 1 8.258 0.002 . 2 . . . . 112 Q HE21 . 16591 1 561 . 1 1 92 92 GLN HE22 H 1 6.683 0.003 . 2 . . . . 112 Q HE22 . 16591 1 562 . 1 1 92 92 GLN HG2 H 1 2.227 0.010 . 2 . . . . 112 Q QG . 16591 1 563 . 1 1 92 92 GLN HG3 H 1 2.227 0.010 . 2 . . . . 112 Q QG . 16591 1 564 . 1 1 92 92 GLN N N 15 119.551 0.036 . 1 . . . . 112 Q N . 16591 1 565 . 1 1 92 92 GLN NE2 N 15 113.766 0.068 . 1 . . . . 112 Q NE2 . 16591 1 566 . 1 1 93 93 SER H H 1 8.892 0.005 . 1 . . . . 113 S H . 16591 1 567 . 1 1 93 93 SER HA H 1 4.383 0.006 . 1 . . . . 113 S HA . 16591 1 568 . 1 1 93 93 SER N N 15 114.642 0.017 . 1 . . . . 113 S N . 16591 1 569 . 1 1 94 94 ASP H H 1 8.688 0.005 . 1 . . . . 114 D H . 16591 1 570 . 1 1 94 94 ASP HA H 1 4.515 0.005 . 1 . . . . 114 D HA . 16591 1 571 . 1 1 94 94 ASP HB2 H 1 2.829 0.003 . 2 . . . . 114 D HB1 . 16591 1 572 . 1 1 94 94 ASP HB3 H 1 2.527 0.004 . 2 . . . . 114 D HB2 . 16591 1 573 . 1 1 94 94 ASP N N 15 118.855 0.049 . 1 . . . . 114 D N . 16591 1 574 . 1 1 95 95 TYR H H 1 8.300 0.002 . 1 . . . . 115 Y H . 16591 1 575 . 1 1 95 95 TYR HA H 1 5.076 0.004 . 1 . . . . 115 Y HA . 16591 1 576 . 1 1 95 95 TYR HB2 H 1 2.809 0.007 . 2 . . . . 115 Y HB1 . 16591 1 577 . 1 1 95 95 TYR HB3 H 1 2.721 0.003 . 2 . . . . 115 Y HB2 . 16591 1 578 . 1 1 95 95 TYR HD1 H 1 6.927 0.002 . 3 . . . . 115 Y QD . 16591 1 579 . 1 1 95 95 TYR HD2 H 1 6.927 0.002 . 3 . . . . 115 Y QD . 16591 1 580 . 1 1 95 95 TYR N N 15 117.854 0.036 . 1 . . . . 115 Y N . 16591 1 581 . 1 1 96 96 LEU H H 1 9.237 0.003 . 1 . . . . 116 L H . 16591 1 582 . 1 1 96 96 LEU HA H 1 4.662 0.002 . 1 . . . . 116 L HA . 16591 1 583 . 1 1 96 96 LEU HB2 H 1 1.690 0.007 . 2 . . . . 116 L QB . 16591 1 584 . 1 1 96 96 LEU HB3 H 1 1.690 0.007 . 2 . . . . 116 L QB . 16591 1 585 . 1 1 96 96 LEU HD11 H 1 0.939 0.014 . 2 . . . . 116 L MD1 . 16591 1 586 . 1 1 96 96 LEU HD12 H 1 0.939 0.014 . 2 . . . . 116 L MD1 . 16591 1 587 . 1 1 96 96 LEU HD13 H 1 0.939 0.014 . 2 . . . . 116 L MD1 . 16591 1 588 . 1 1 96 96 LEU HD21 H 1 0.855 0.000 . 2 . . . . 116 L MD2 . 16591 1 589 . 1 1 96 96 LEU HD22 H 1 0.855 0.000 . 2 . . . . 116 L MD2 . 16591 1 590 . 1 1 96 96 LEU HD23 H 1 0.855 0.000 . 2 . . . . 116 L MD2 . 16591 1 591 . 1 1 96 96 LEU HG H 1 1.580 0.009 . 1 . . . . 116 L HG . 16591 1 592 . 1 1 96 96 LEU N N 15 123.048 0.080 . 1 . . . . 116 L N . 16591 1 593 . 1 1 97 97 GLU H H 1 8.809 0.005 . 1 . . . . 117 E H . 16591 1 594 . 1 1 97 97 GLU HA H 1 4.680 0.003 . 1 . . . . 117 E HA . 16591 1 595 . 1 1 97 97 GLU HB2 H 1 1.816 0.010 . 2 . . . . 117 E QB . 16591 1 596 . 1 1 97 97 GLU HB3 H 1 1.816 0.010 . 2 . . . . 117 E QB . 16591 1 597 . 1 1 97 97 GLU HG2 H 1 1.924 0.008 . 2 . . . . 117 E QG . 16591 1 598 . 1 1 97 97 GLU HG3 H 1 1.924 0.008 . 2 . . . . 117 E QG . 16591 1 599 . 1 1 97 97 GLU N N 15 125.762 0.050 . 1 . . . . 117 E N . 16591 1 600 . 1 1 98 98 LEU H H 1 8.860 0.003 . 1 . . . . 118 L H . 16591 1 601 . 1 1 98 98 LEU HA H 1 4.833 0.004 . 1 . . . . 118 L HA . 16591 1 602 . 1 1 98 98 LEU HB2 H 1 2.467 0.009 . 2 . . . . 118 L QB . 16591 1 603 . 1 1 98 98 LEU HB3 H 1 2.467 0.009 . 2 . . . . 118 L QB . 16591 1 604 . 1 1 98 98 LEU HD11 H 1 1.499 0.003 . 2 . . . . 118 L QD1 . 16591 1 605 . 1 1 98 98 LEU HD12 H 1 1.499 0.003 . 2 . . . . 118 L QD1 . 16591 1 606 . 1 1 98 98 LEU HD13 H 1 1.499 0.003 . 2 . . . . 118 L QD1 . 16591 1 607 . 1 1 98 98 LEU HD21 H 1 1.410 0.006 . 2 . . . . 118 L QD2 . 16591 1 608 . 1 1 98 98 LEU HD22 H 1 1.410 0.006 . 2 . . . . 118 L QD2 . 16591 1 609 . 1 1 98 98 LEU HD23 H 1 1.410 0.006 . 2 . . . . 118 L QD2 . 16591 1 610 . 1 1 98 98 LEU N N 15 128.756 0.064 . 1 . . . . 118 L N . 16591 1 611 . 1 1 99 99 LEU H H 1 9.309 0.004 . 1 . . . . 119 L H . 16591 1 612 . 1 1 99 99 LEU HA H 1 4.719 0.010 . 1 . . . . 119 L HA . 16591 1 613 . 1 1 99 99 LEU HB2 H 1 1.720 0.011 . 2 . . . . 119 L HB1 . 16591 1 614 . 1 1 99 99 LEU HB3 H 1 1.510 0.005 . 2 . . . . 119 L HB2 . 16591 1 615 . 1 1 99 99 LEU HG H 1 1.583 0.008 . 1 . . . . 119 L HG . 16591 1 616 . 1 1 99 99 LEU HD11 H 1 0.854 0.014 . 1 . . . . 119 L HD11 . 16591 1 617 . 1 1 99 99 LEU HD12 H 1 0.854 0.014 . 1 . . . . 119 L HD12 . 16591 1 618 . 1 1 99 99 LEU HD13 H 1 0.854 0.014 . 1 . . . . 119 L HD13 . 16591 1 619 . 1 1 99 99 LEU HD21 H 1 0.854 0.014 . 1 . . . . 119 L HD21 . 16591 1 620 . 1 1 99 99 LEU HD22 H 1 0.854 0.014 . 1 . . . . 119 L HD22 . 16591 1 621 . 1 1 99 99 LEU HD23 H 1 0.854 0.014 . 1 . . . . 119 L HD23 . 16591 1 622 . 1 1 99 99 LEU N N 15 131.230 0.071 . 1 . . . . 119 L N . 16591 1 623 . 1 1 100 100 VAL H H 1 8.099 0.004 . 1 . . . . 120 V H . 16591 1 624 . 1 1 100 100 VAL HA H 1 4.913 0.005 . 1 . . . . 120 V HA . 16591 1 625 . 1 1 100 100 VAL HB H 1 1.827 0.005 . 1 . . . . 120 V HB . 16591 1 626 . 1 1 100 100 VAL HG11 H 1 0.687 0.005 . 1 . . . . 120 V HG11 . 16591 1 627 . 1 1 100 100 VAL HG12 H 1 0.687 0.005 . 1 . . . . 120 V HG12 . 16591 1 628 . 1 1 100 100 VAL HG13 H 1 0.687 0.005 . 1 . . . . 120 V HG13 . 16591 1 629 . 1 1 100 100 VAL HG21 H 1 0.687 0.005 . 1 . . . . 120 V HG21 . 16591 1 630 . 1 1 100 100 VAL HG22 H 1 0.687 0.005 . 1 . . . . 120 V HG22 . 16591 1 631 . 1 1 100 100 VAL HG23 H 1 0.687 0.005 . 1 . . . . 120 V HG23 . 16591 1 632 . 1 1 100 100 VAL N N 15 120.822 0.106 . 1 . . . . 120 V N . 16591 1 633 . 1 1 101 101 LYS H H 1 8.059 0.004 . 1 . . . . 121 K H . 16591 1 634 . 1 1 101 101 LYS HA H 1 4.445 0.013 . 1 . . . . 121 K HA . 16591 1 635 . 1 1 101 101 LYS HB2 H 1 1.585 0.007 . 2 . . . . 121 K HB1 . 16591 1 636 . 1 1 101 101 LYS HB3 H 1 1.484 0.004 . 2 . . . . 121 K HB2 . 16591 1 637 . 1 1 101 101 LYS HG2 H 1 1.215 0.008 . 2 . . . . 121 K HG1 . 16591 1 638 . 1 1 101 101 LYS HG3 H 1 1.122 0.004 . 2 . . . . 121 K HG2 . 16591 1 639 . 1 1 101 101 LYS N N 15 126.394 0.048 . 1 . . . . 121 K N . 16591 1 640 . 1 1 102 102 GLU H H 1 8.659 0.005 . 1 . . . . 122 E H . 16591 1 641 . 1 1 102 102 GLU HA H 1 4.125 0.003 . 1 . . . . 122 E HA . 16591 1 642 . 1 1 102 102 GLU HB2 H 1 2.028 0.002 . 2 . . . . 122 E HB1 . 16591 1 643 . 1 1 102 102 GLU HB3 H 1 1.924 0.003 . 2 . . . . 122 E HB2 . 16591 1 644 . 1 1 102 102 GLU HG2 H 1 2.264 0.008 . 2 . . . . 122 E QG . 16591 1 645 . 1 1 102 102 GLU HG3 H 1 2.264 0.008 . 2 . . . . 122 E QG . 16591 1 646 . 1 1 102 102 GLU N N 15 122.444 0.057 . 1 . . . . 122 E N . 16591 1 647 . 1 1 103 103 ALA H H 1 8.379 0.006 . 1 . . . . 123 A H . 16591 1 648 . 1 1 103 103 ALA HA H 1 4.249 0.009 . 1 . . . . 123 A HA . 16591 1 649 . 1 1 103 103 ALA HB1 H 1 1.366 0.004 . 1 . . . . 123 A MB . 16591 1 650 . 1 1 103 103 ALA HB2 H 1 1.366 0.004 . 1 . . . . 123 A MB . 16591 1 651 . 1 1 103 103 ALA HB3 H 1 1.366 0.004 . 1 . . . . 123 A MB . 16591 1 652 . 1 1 103 103 ALA N N 15 124.587 0.040 . 1 . . . . 123 A N . 16591 1 653 . 1 1 104 104 ALA H H 1 8.251 0.003 . 1 . . . . 124 A H . 16591 1 654 . 1 1 104 104 ALA HA H 1 4.252 0.005 . 1 . . . . 124 A HA . 16591 1 655 . 1 1 104 104 ALA HB1 H 1 1.344 0.003 . 1 . . . . 124 A MB . 16591 1 656 . 1 1 104 104 ALA HB2 H 1 1.344 0.003 . 1 . . . . 124 A MB . 16591 1 657 . 1 1 104 104 ALA HB3 H 1 1.344 0.003 . 1 . . . . 124 A MB . 16591 1 658 . 1 1 104 104 ALA N N 15 123.940 0.018 . 1 . . . . 124 A N . 16591 1 659 . 1 1 105 105 ALA H H 1 7.829 0.002 . 1 . . . . 125 A H . 16591 1 660 . 1 1 105 105 ALA HA H 1 4.050 0.018 . 1 . . . . 125 A HA . 16591 1 661 . 1 1 105 105 ALA HB1 H 1 1.291 0.007 . 1 . . . . 125 A MB . 16591 1 662 . 1 1 105 105 ALA HB2 H 1 1.291 0.007 . 1 . . . . 125 A MB . 16591 1 663 . 1 1 105 105 ALA HB3 H 1 1.291 0.007 . 1 . . . . 125 A MB . 16591 1 664 . 1 1 105 105 ALA N N 15 129.247 0.010 . 1 . . . . 125 A N . 16591 1 stop_ save_