################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6888 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 1H15N_HSQC 1 $sample_1 isotropic 6888 1 2 1H1H15N_TOCSYHSQC 1 $sample_1 isotropic 6888 1 3 1H1H15N_NOESYHSQC 1 $sample_1 isotropic 6888 1 4 1H1H_TOCSY 1 $sample_1 isotropic 6888 1 5 1H1H_NOESY 1 $sample_1 isotropic 6888 1 6 1H1H15N_HNHA 1 $sample_1 isotropic 6888 1 7 1H1H15N_HNHB 1 $sample_1 isotropic 6888 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 6888 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 10 10 ALA H H 1 8.037 0.050 . 1 . . . . 1 ALA H . 6888 1 2 . 1 1 10 10 ALA HA H 1 4.331 0.050 . 1 . . . . 1 ALA HA . 6888 1 3 . 1 1 10 10 ALA HB1 H 1 1.343 0.050 . 1 . . . . 1 ALA QB . 6888 1 4 . 1 1 10 10 ALA HB2 H 1 1.343 0.050 . 1 . . . . 1 ALA QB . 6888 1 5 . 1 1 10 10 ALA HB3 H 1 1.343 0.050 . 1 . . . . 1 ALA QB . 6888 1 6 . 1 1 10 10 ALA N N 15 123.696 0.100 . 1 . . . . 1 ALA N . 6888 1 7 . 1 1 11 11 ALA H H 1 8.194 0.050 . 1 . . . . 2 ALA H . 6888 1 8 . 1 1 11 11 ALA HA H 1 4.656 0.050 . 1 . . . . 2 ALA HA . 6888 1 9 . 1 1 11 11 ALA HB1 H 1 1.334 0.050 . 1 . . . . 2 ALA QB . 6888 1 10 . 1 1 11 11 ALA HB2 H 1 1.334 0.050 . 1 . . . . 2 ALA QB . 6888 1 11 . 1 1 11 11 ALA HB3 H 1 1.334 0.050 . 1 . . . . 2 ALA QB . 6888 1 12 . 1 1 11 11 ALA N N 15 124.531 0.100 . 1 . . . . 2 ALA N . 6888 1 13 . 1 1 12 12 PRO HB2 H 1 2.107 0.006 . 2 . . . . 3 PRO HB2 . 6888 1 14 . 1 1 12 12 PRO HB3 H 1 1.906 0.050 . 2 . . . . 3 PRO HB3 . 6888 1 15 . 1 1 12 12 PRO HG2 H 1 1.920 0.014 . 2 . . . . 3 PRO HG2 . 6888 1 16 . 1 1 12 12 PRO HG3 H 1 1.508 0.050 . 2 . . . . 3 PRO HG3 . 6888 1 17 . 1 1 12 12 PRO HD2 H 1 3.809 0.050 . 2 . . . . 3 PRO HD2 . 6888 1 18 . 1 1 12 12 PRO HD3 H 1 3.136 0.050 . 2 . . . . 3 PRO HD3 . 6888 1 19 . 1 1 13 13 THR H H 1 8.764 0.050 . 1 . . . . 4 THR H . 6888 1 20 . 1 1 13 13 THR HA H 1 4.653 0.015 . 1 . . . . 4 THR HA . 6888 1 21 . 1 1 13 13 THR HB H 1 4.049 0.007 . 1 . . . . 4 THR HB . 6888 1 22 . 1 1 13 13 THR HG21 H 1 1.131 0.050 . 1 . . . . 4 THR QG2 . 6888 1 23 . 1 1 13 13 THR HG22 H 1 1.131 0.050 . 1 . . . . 4 THR QG2 . 6888 1 24 . 1 1 13 13 THR HG23 H 1 1.131 0.050 . 1 . . . . 4 THR QG2 . 6888 1 25 . 1 1 13 13 THR N N 15 114.315 0.100 . 1 . . . . 4 THR N . 6888 1 26 . 1 1 14 14 ALA H H 1 8.340 0.001 . 1 . . . . 5 ALA H . 6888 1 27 . 1 1 14 14 ALA HA H 1 5.495 0.011 . 1 . . . . 5 ALA HA . 6888 1 28 . 1 1 14 14 ALA HB1 H 1 1.148 0.050 . 1 . . . . 5 ALA QB . 6888 1 29 . 1 1 14 14 ALA HB2 H 1 1.148 0.050 . 1 . . . . 5 ALA QB . 6888 1 30 . 1 1 14 14 ALA HB3 H 1 1.148 0.050 . 1 . . . . 5 ALA QB . 6888 1 31 . 1 1 14 14 ALA N N 15 123.310 0.100 . 1 . . . . 5 ALA N . 6888 1 32 . 1 1 15 15 THR H H 1 8.885 0.001 . 1 . . . . 6 THR H . 6888 1 33 . 1 1 15 15 THR HA H 1 4.583 0.007 . 1 . . . . 6 THR HA . 6888 1 34 . 1 1 15 15 THR HB H 1 4.028 0.007 . 1 . . . . 6 THR HB . 6888 1 35 . 1 1 15 15 THR HG21 H 1 1.149 0.050 . 1 . . . . 6 THR QG2 . 6888 1 36 . 1 1 15 15 THR HG22 H 1 1.149 0.050 . 1 . . . . 6 THR QG2 . 6888 1 37 . 1 1 15 15 THR HG23 H 1 1.149 0.050 . 1 . . . . 6 THR QG2 . 6888 1 38 . 1 1 15 15 THR N N 15 111.648 0.100 . 1 . . . . 6 THR N . 6888 1 39 . 1 1 16 16 VAL H H 1 8.464 0.002 . 1 . . . . 7 VAL H . 6888 1 40 . 1 1 16 16 VAL HA H 1 4.804 0.050 . 1 . . . . 7 VAL HA . 6888 1 41 . 1 1 16 16 VAL HB H 1 1.694 0.050 . 1 . . . . 7 VAL HB . 6888 1 42 . 1 1 16 16 VAL HG11 H 1 0.747 0.012 . 2 . . . . 7 VAL QG1 . 6888 1 43 . 1 1 16 16 VAL HG12 H 1 0.747 0.012 . 2 . . . . 7 VAL QG1 . 6888 1 44 . 1 1 16 16 VAL HG13 H 1 0.747 0.012 . 2 . . . . 7 VAL QG1 . 6888 1 45 . 1 1 16 16 VAL HG21 H 1 0.747 0.012 . 2 . . . . 7 VAL QG2 . 6888 1 46 . 1 1 16 16 VAL HG22 H 1 0.747 0.012 . 2 . . . . 7 VAL QG2 . 6888 1 47 . 1 1 16 16 VAL HG23 H 1 0.747 0.012 . 2 . . . . 7 VAL QG2 . 6888 1 48 . 1 1 16 16 VAL N N 15 124.017 0.100 . 1 . . . . 7 VAL N . 6888 1 49 . 1 1 17 17 THR H H 1 8.773 0.008 . 1 . . . . 8 THR H . 6888 1 50 . 1 1 17 17 THR HA H 1 4.806 0.050 . 1 . . . . 8 THR HA . 6888 1 51 . 1 1 17 17 THR HB H 1 3.940 0.050 . 1 . . . . 8 THR HB . 6888 1 52 . 1 1 17 17 THR HG21 H 1 1.197 0.007 . 1 . . . . 8 THR QG2 . 6888 1 53 . 1 1 17 17 THR HG22 H 1 1.197 0.007 . 1 . . . . 8 THR QG2 . 6888 1 54 . 1 1 17 17 THR HG23 H 1 1.197 0.007 . 1 . . . . 8 THR QG2 . 6888 1 55 . 1 1 17 17 THR N N 15 120.740 0.100 . 1 . . . . 8 THR N . 6888 1 56 . 1 1 18 18 PRO HA H 1 5.028 0.005 . 1 . . . . 9 PRO HA . 6888 1 57 . 1 1 18 18 PRO HB2 H 1 2.586 0.002 . 2 . . . . 9 PRO HB2 . 6888 1 58 . 1 1 18 18 PRO HB3 H 1 2.269 0.006 . 2 . . . . 9 PRO HB3 . 6888 1 59 . 1 1 18 18 PRO HG2 H 1 2.002 0.005 . 2 . . . . 9 PRO HG2 . 6888 1 60 . 1 1 18 18 PRO HG3 H 1 1.760 0.011 . 2 . . . . 9 PRO HG3 . 6888 1 61 . 1 1 18 18 PRO HD2 H 1 3.726 0.050 . 2 . . . . 9 PRO HD2 . 6888 1 62 . 1 1 19 19 SER H H 1 8.411 0.050 . 1 . . . . 10 SER H . 6888 1 63 . 1 1 19 19 SER HA H 1 4.679 0.007 . 1 . . . . 10 SER HA . 6888 1 64 . 1 1 19 19 SER HB2 H 1 4.323 0.009 . 2 . . . . 10 SER HB2 . 6888 1 65 . 1 1 19 19 SER HB3 H 1 3.778 0.006 . 2 . . . . 10 SER HB3 . 6888 1 66 . 1 1 19 19 SER N N 15 105.575 0.100 . 1 . . . . 10 SER N . 6888 1 67 . 1 1 20 20 SER H H 1 7.624 0.001 . 1 . . . . 11 SER H . 6888 1 68 . 1 1 20 20 SER HA H 1 5.231 0.003 . 1 . . . . 11 SER HA . 6888 1 69 . 1 1 20 20 SER HB2 H 1 3.762 0.050 . 1 . . . . 11 SER HB2 . 6888 1 70 . 1 1 20 20 SER HB3 H 1 3.762 0.050 . 1 . . . . 11 SER HB3 . 6888 1 71 . 1 1 20 20 SER N N 15 116.113 0.100 . 1 . . . . 11 SER N . 6888 1 72 . 1 1 21 21 GLY H H 1 8.305 0.005 . 1 . . . . 12 GLY H . 6888 1 73 . 1 1 21 21 GLY HA2 H 1 3.774 0.015 . 2 . . . . 12 GLY HA2 . 6888 1 74 . 1 1 21 21 GLY HA3 H 1 3.671 0.050 . 2 . . . . 12 GLY HA3 . 6888 1 75 . 1 1 21 21 GLY N N 15 110.974 0.100 . 1 . . . . 12 GLY N . 6888 1 76 . 1 1 22 22 LEU H H 1 7.799 0.002 . 1 . . . . 13 LEU H . 6888 1 77 . 1 1 22 22 LEU HA H 1 3.936 0.050 . 1 . . . . 13 LEU HA . 6888 1 78 . 1 1 22 22 LEU HB2 H 1 0.668 0.001 . 1 . . . . 13 LEU HB2 . 6888 1 79 . 1 1 22 22 LEU HB3 H 1 0.668 0.001 . 1 . . . . 13 LEU HB3 . 6888 1 80 . 1 1 22 22 LEU HG H 1 0.202 0.009 . 1 . . . . 13 LEU HG . 6888 1 81 . 1 1 22 22 LEU HD11 H 1 1.118 0.003 . 2 . . . . 13 LEU QD1 . 6888 1 82 . 1 1 22 22 LEU HD12 H 1 1.118 0.003 . 2 . . . . 13 LEU QD1 . 6888 1 83 . 1 1 22 22 LEU HD13 H 1 1.118 0.003 . 2 . . . . 13 LEU QD1 . 6888 1 84 . 1 1 22 22 LEU HD21 H 1 0.463 0.009 . 2 . . . . 13 LEU QD2 . 6888 1 85 . 1 1 22 22 LEU HD22 H 1 0.463 0.009 . 2 . . . . 13 LEU QD2 . 6888 1 86 . 1 1 22 22 LEU HD23 H 1 0.463 0.009 . 2 . . . . 13 LEU QD2 . 6888 1 87 . 1 1 22 22 LEU N N 15 116.884 0.100 . 1 . . . . 13 LEU N . 6888 1 88 . 1 1 23 23 SER H H 1 7.538 0.010 . 1 . . . . 14 SER H . 6888 1 89 . 1 1 23 23 SER HA H 1 5.058 0.012 . 1 . . . . 14 SER HA . 6888 1 90 . 1 1 23 23 SER HB2 H 1 3.932 0.009 . 2 . . . . 14 SER HB2 . 6888 1 91 . 1 1 23 23 SER HB3 H 1 3.755 0.002 . 2 . . . . 14 SER HB3 . 6888 1 92 . 1 1 23 23 SER N N 15 112.743 0.002 . 1 . . . . 14 SER N . 6888 1 93 . 1 1 25 25 GLY H H 1 8.767 0.005 . 1 . . . . 16 GLY H . 6888 1 94 . 1 1 25 25 GLY HA2 H 1 4.266 0.007 . 2 . . . . 16 GLY HA2 . 6888 1 95 . 1 1 25 25 GLY HA3 H 1 3.576 0.003 . 2 . . . . 16 GLY HA3 . 6888 1 96 . 1 1 25 25 GLY N N 15 115.857 0.100 . 1 . . . . 16 GLY N . 6888 1 97 . 1 1 26 26 THR H H 1 7.595 0.004 . 1 . . . . 17 THR H . 6888 1 98 . 1 1 26 26 THR HA H 1 4.084 0.001 . 1 . . . . 17 THR HA . 6888 1 99 . 1 1 26 26 THR HB H 1 3.917 0.008 . 1 . . . . 17 THR HB . 6888 1 100 . 1 1 26 26 THR HG21 H 1 1.190 0.006 . 1 . . . . 17 THR QG2 . 6888 1 101 . 1 1 26 26 THR HG22 H 1 1.190 0.006 . 1 . . . . 17 THR QG2 . 6888 1 102 . 1 1 26 26 THR HG23 H 1 1.190 0.006 . 1 . . . . 17 THR QG2 . 6888 1 103 . 1 1 26 26 THR N N 15 118.169 0.100 . 1 . . . . 17 THR N . 6888 1 104 . 1 1 27 27 VAL H H 1 8.208 0.001 . 1 . . . . 18 VAL H . 6888 1 105 . 1 1 27 27 VAL HA H 1 4.683 0.001 . 1 . . . . 18 VAL HA . 6888 1 106 . 1 1 27 27 VAL HB H 1 1.948 0.007 . 1 . . . . 18 VAL HB . 6888 1 107 . 1 1 27 27 VAL HG11 H 1 1.053 0.012 . 2 . . . . 18 VAL QG1 . 6888 1 108 . 1 1 27 27 VAL HG12 H 1 1.053 0.012 . 2 . . . . 18 VAL QG1 . 6888 1 109 . 1 1 27 27 VAL HG13 H 1 1.053 0.012 . 2 . . . . 18 VAL QG1 . 6888 1 110 . 1 1 27 27 VAL HG21 H 1 0.854 0.050 . 2 . . . . 18 VAL QG2 . 6888 1 111 . 1 1 27 27 VAL HG22 H 1 0.854 0.050 . 2 . . . . 18 VAL QG2 . 6888 1 112 . 1 1 27 27 VAL HG23 H 1 0.854 0.050 . 2 . . . . 18 VAL QG2 . 6888 1 113 . 1 1 27 27 VAL N N 15 126.330 0.100 . 1 . . . . 18 VAL N . 6888 1 114 . 1 1 28 28 VAL H H 1 9.203 0.002 . 1 . . . . 19 VAL H . 6888 1 115 . 1 1 28 28 VAL HA H 1 4.681 0.050 . 1 . . . . 19 VAL HA . 6888 1 116 . 1 1 28 28 VAL HB H 1 2.015 0.001 . 1 . . . . 19 VAL HB . 6888 1 117 . 1 1 28 28 VAL HG11 H 1 0.753 0.001 . 2 . . . . 19 VAL QG1 . 6888 1 118 . 1 1 28 28 VAL HG12 H 1 0.753 0.001 . 2 . . . . 19 VAL QG1 . 6888 1 119 . 1 1 28 28 VAL HG13 H 1 0.753 0.001 . 2 . . . . 19 VAL QG1 . 6888 1 120 . 1 1 28 28 VAL HG21 H 1 0.753 0.001 . 2 . . . . 19 VAL QG2 . 6888 1 121 . 1 1 28 28 VAL HG22 H 1 0.753 0.001 . 2 . . . . 19 VAL QG2 . 6888 1 122 . 1 1 28 28 VAL HG23 H 1 0.753 0.001 . 2 . . . . 19 VAL QG2 . 6888 1 123 . 1 1 28 28 VAL N N 15 122.025 0.002 . 1 . . . . 19 VAL N . 6888 1 124 . 1 1 29 29 LYS H H 1 8.538 0.003 . 1 . . . . 20 LYS H . 6888 1 125 . 1 1 29 29 LYS HA H 1 4.807 0.050 . 1 . . . . 20 LYS HA . 6888 1 126 . 1 1 29 29 LYS HB2 H 1 1.825 0.010 . 1 . . . . 20 LYS HB2 . 6888 1 127 . 1 1 29 29 LYS HB3 H 1 1.825 0.010 . 1 . . . . 20 LYS HB3 . 6888 1 128 . 1 1 29 29 LYS HG2 H 1 1.421 0.010 . 2 . . . . 20 LYS HG2 . 6888 1 129 . 1 1 29 29 LYS HG3 H 1 1.278 0.020 . 2 . . . . 20 LYS HG3 . 6888 1 130 . 1 1 29 29 LYS N N 15 121.253 0.100 . 1 . . . . 20 LYS N . 6888 1 131 . 1 1 30 30 VAL H H 1 8.909 0.007 . 1 . . . . 21 VAL H . 6888 1 132 . 1 1 30 30 VAL HA H 1 4.790 0.007 . 1 . . . . 21 VAL HA . 6888 1 133 . 1 1 30 30 VAL HB H 1 1.678 0.006 . 1 . . . . 21 VAL HB . 6888 1 134 . 1 1 30 30 VAL HG11 H 1 0.710 0.006 . 2 . . . . 21 VAL QG1 . 6888 1 135 . 1 1 30 30 VAL HG12 H 1 0.710 0.006 . 2 . . . . 21 VAL QG1 . 6888 1 136 . 1 1 30 30 VAL HG13 H 1 0.710 0.006 . 2 . . . . 21 VAL QG1 . 6888 1 137 . 1 1 30 30 VAL HG21 H 1 0.710 0.006 . 2 . . . . 21 VAL QG2 . 6888 1 138 . 1 1 30 30 VAL HG22 H 1 0.710 0.006 . 2 . . . . 21 VAL QG2 . 6888 1 139 . 1 1 30 30 VAL HG23 H 1 0.710 0.006 . 2 . . . . 21 VAL QG2 . 6888 1 140 . 1 1 30 30 VAL N N 15 127.583 0.100 . 1 . . . . 21 VAL N . 6888 1 141 . 1 1 31 31 ALA H H 1 8.856 0.001 . 1 . . . . 22 ALA H . 6888 1 142 . 1 1 31 31 ALA HA H 1 5.263 0.003 . 1 . . . . 22 ALA HA . 6888 1 143 . 1 1 31 31 ALA HB1 H 1 1.309 0.050 . 1 . . . . 22 ALA QB . 6888 1 144 . 1 1 31 31 ALA HB2 H 1 1.309 0.050 . 1 . . . . 22 ALA QB . 6888 1 145 . 1 1 31 31 ALA HB3 H 1 1.309 0.050 . 1 . . . . 22 ALA QB . 6888 1 146 . 1 1 31 31 ALA N N 15 129.479 0.100 . 1 . . . . 22 ALA N . 6888 1 147 . 1 1 32 32 GLY H H 1 8.995 0.003 . 1 . . . . 23 GLY H . 6888 1 148 . 1 1 32 32 GLY HA2 H 1 5.269 0.009 . 2 . . . . 23 GLY HA2 . 6888 1 149 . 1 1 32 32 GLY HA3 H 1 3.135 0.003 . 2 . . . . 23 GLY HA3 . 6888 1 150 . 1 1 32 32 GLY N N 15 106.829 0.100 . 1 . . . . 23 GLY N . 6888 1 151 . 1 1 33 33 ALA H H 1 8.763 0.003 . 1 . . . . 24 ALA H . 6888 1 152 . 1 1 33 33 ALA HA H 1 4.940 0.004 . 1 . . . . 24 ALA HA . 6888 1 153 . 1 1 33 33 ALA HB1 H 1 1.263 0.006 . 1 . . . . 24 ALA QB . 6888 1 154 . 1 1 33 33 ALA HB2 H 1 1.263 0.006 . 1 . . . . 24 ALA QB . 6888 1 155 . 1 1 33 33 ALA HB3 H 1 1.263 0.006 . 1 . . . . 24 ALA QB . 6888 1 156 . 1 1 33 33 ALA N N 15 125.624 0.100 . 1 . . . . 24 ALA N . 6888 1 157 . 1 1 34 34 GLY H H 1 8.812 0.050 . 1 . . . . 25 GLY H . 6888 1 158 . 1 1 34 34 GLY HA2 H 1 4.931 0.050 . 2 . . . . 25 GLY HA2 . 6888 1 159 . 1 1 34 34 GLY HA3 H 1 3.810 0.002 . 2 . . . . 25 GLY HA3 . 6888 1 160 . 1 1 34 34 GLY N N 15 108.403 0.100 . 1 . . . . 25 GLY N . 6888 1 161 . 1 1 35 35 LEU H H 1 8.803 0.002 . 1 . . . . 26 LEU H . 6888 1 162 . 1 1 35 35 LEU HA H 1 4.139 0.017 . 1 . . . . 26 LEU HA . 6888 1 163 . 1 1 35 35 LEU HB2 H 1 1.252 0.014 . 2 . . . . 26 LEU HB2 . 6888 1 164 . 1 1 35 35 LEU HB3 H 1 1.127 0.008 . 2 . . . . 26 LEU HB3 . 6888 1 165 . 1 1 35 35 LEU HG H 1 0.071 0.050 . 1 . . . . 26 LEU HG . 6888 1 166 . 1 1 35 35 LEU HD11 H 1 0.119 0.050 . 2 . . . . 26 LEU QD1 . 6888 1 167 . 1 1 35 35 LEU HD12 H 1 0.119 0.050 . 2 . . . . 26 LEU QD1 . 6888 1 168 . 1 1 35 35 LEU HD13 H 1 0.119 0.050 . 2 . . . . 26 LEU QD1 . 6888 1 169 . 1 1 35 35 LEU HD21 H 1 0.052 0.050 . 2 . . . . 26 LEU QD2 . 6888 1 170 . 1 1 35 35 LEU HD22 H 1 0.052 0.050 . 2 . . . . 26 LEU QD2 . 6888 1 171 . 1 1 35 35 LEU HD23 H 1 0.052 0.050 . 2 . . . . 26 LEU QD2 . 6888 1 172 . 1 1 35 35 LEU N N 15 118.427 0.100 . 1 . . . . 26 LEU N . 6888 1 173 . 1 1 36 36 GLN H H 1 8.066 0.006 . 1 . . . . 27 GLN H . 6888 1 174 . 1 1 36 36 GLN HA H 1 4.252 0.006 . 1 . . . . 27 GLN HA . 6888 1 175 . 1 1 36 36 GLN HB2 H 1 2.064 0.050 . 2 . . . . 27 GLN HB2 . 6888 1 176 . 1 1 36 36 GLN HB3 H 1 2.000 0.050 . 2 . . . . 27 GLN HB3 . 6888 1 177 . 1 1 36 36 GLN HG2 H 1 2.332 0.009 . 1 . . . . 27 GLN HG2 . 6888 1 178 . 1 1 36 36 GLN HG3 H 1 2.332 0.009 . 1 . . . . 27 GLN HG3 . 6888 1 179 . 1 1 36 36 GLN HE21 H 1 7.578 0.001 . 2 . . . . 27 GLN HE21 . 6888 1 180 . 1 1 36 36 GLN HE22 H 1 6.835 0.002 . 2 . . . . 27 GLN HE22 . 6888 1 181 . 1 1 36 36 GLN N N 15 118.941 0.100 . 1 . . . . 27 GLN N . 6888 1 182 . 1 1 36 36 GLN NE2 N 15 112.773 0.001 . 1 . . . . 27 GLN NE2 . 6888 1 183 . 1 1 37 37 ALA H H 1 8.446 0.050 . 1 . . . . 28 ALA H . 6888 1 184 . 1 1 37 37 ALA HA H 1 4.019 0.003 . 1 . . . . 28 ALA HA . 6888 1 185 . 1 1 37 37 ALA HB1 H 1 1.365 0.018 . 1 . . . . 28 ALA QB . 6888 1 186 . 1 1 37 37 ALA HB2 H 1 1.365 0.018 . 1 . . . . 28 ALA QB . 6888 1 187 . 1 1 37 37 ALA HB3 H 1 1.365 0.018 . 1 . . . . 28 ALA QB . 6888 1 188 . 1 1 37 37 ALA N N 15 129.415 0.100 . 1 . . . . 28 ALA N . 6888 1 189 . 1 1 38 38 GLY H H 1 7.925 0.005 . 1 . . . . 29 GLY H . 6888 1 190 . 1 1 38 38 GLY HA2 H 1 4.060 0.016 . 2 . . . . 29 GLY HA2 . 6888 1 191 . 1 1 38 38 GLY HA3 H 1 3.678 0.007 . 2 . . . . 29 GLY HA3 . 6888 1 192 . 1 1 38 38 GLY N N 15 110.717 0.100 . 1 . . . . 29 GLY N . 6888 1 193 . 1 1 39 39 THR H H 1 7.930 0.005 . 1 . . . . 30 THR H . 6888 1 194 . 1 1 39 39 THR HA H 1 4.346 0.050 . 1 . . . . 30 THR HA . 6888 1 195 . 1 1 39 39 THR HB H 1 4.270 0.002 . 1 . . . . 30 THR HB . 6888 1 196 . 1 1 39 39 THR HG21 H 1 0.956 0.009 . 1 . . . . 30 THR QG2 . 6888 1 197 . 1 1 39 39 THR HG22 H 1 0.956 0.009 . 1 . . . . 30 THR QG2 . 6888 1 198 . 1 1 39 39 THR HG23 H 1 0.956 0.009 . 1 . . . . 30 THR QG2 . 6888 1 199 . 1 1 39 39 THR N N 15 118.940 0.100 . 1 . . . . 30 THR N . 6888 1 200 . 1 1 40 40 ALA H H 1 8.318 0.009 . 1 . . . . 31 ALA H . 6888 1 201 . 1 1 40 40 ALA HA H 1 5.028 0.008 . 1 . . . . 31 ALA HA . 6888 1 202 . 1 1 40 40 ALA HB1 H 1 1.275 0.010 . 1 . . . . 31 ALA QB . 6888 1 203 . 1 1 40 40 ALA HB2 H 1 1.275 0.010 . 1 . . . . 31 ALA QB . 6888 1 204 . 1 1 40 40 ALA HB3 H 1 1.275 0.010 . 1 . . . . 31 ALA QB . 6888 1 205 . 1 1 40 40 ALA N N 15 128.868 0.100 . 1 . . . . 31 ALA N . 6888 1 206 . 1 1 41 41 TYR H H 1 9.242 0.002 . 1 . . . . 32 TYR H . 6888 1 207 . 1 1 41 41 TYR HA H 1 4.547 0.004 . 1 . . . . 32 TYR HA . 6888 1 208 . 1 1 41 41 TYR HB2 H 1 2.461 0.050 . 1 . . . . 32 TYR HB2 . 6888 1 209 . 1 1 41 41 TYR HB3 H 1 2.461 0.050 . 1 . . . . 32 TYR HB3 . 6888 1 210 . 1 1 41 41 TYR HD1 H 1 6.806 0.014 . 1 . . . . 32 TYR HD1 . 6888 1 211 . 1 1 41 41 TYR HD2 H 1 6.806 0.014 . 1 . . . . 32 TYR HD2 . 6888 1 212 . 1 1 41 41 TYR N N 15 120.225 0.100 . 1 . . . . 32 TYR N . 6888 1 213 . 1 1 42 42 ASP H H 1 8.786 0.003 . 1 . . . . 33 ASP H . 6888 1 214 . 1 1 42 42 ASP HA H 1 5.123 0.010 . 1 . . . . 33 ASP HA . 6888 1 215 . 1 1 42 42 ASP HB2 H 1 2.399 0.016 . 2 . . . . 33 ASP HB2 . 6888 1 216 . 1 1 42 42 ASP HB3 H 1 2.015 0.009 . 2 . . . . 33 ASP HB3 . 6888 1 217 . 1 1 42 42 ASP N N 15 121.673 0.002 . 1 . . . . 33 ASP N . 6888 1 218 . 1 1 43 43 VAL H H 1 8.414 0.005 . 1 . . . . 34 VAL H . 6888 1 219 . 1 1 43 43 VAL HA H 1 4.760 0.008 . 1 . . . . 34 VAL HA . 6888 1 220 . 1 1 43 43 VAL HB H 1 1.748 0.003 . 1 . . . . 34 VAL HB . 6888 1 221 . 1 1 43 43 VAL HG11 H 1 0.703 0.010 . 2 . . . . 34 VAL QG1 . 6888 1 222 . 1 1 43 43 VAL HG12 H 1 0.703 0.010 . 2 . . . . 34 VAL QG1 . 6888 1 223 . 1 1 43 43 VAL HG13 H 1 0.703 0.010 . 2 . . . . 34 VAL QG1 . 6888 1 224 . 1 1 43 43 VAL HG21 H 1 0.703 0.010 . 2 . . . . 34 VAL QG2 . 6888 1 225 . 1 1 43 43 VAL HG22 H 1 0.703 0.010 . 2 . . . . 34 VAL QG2 . 6888 1 226 . 1 1 43 43 VAL HG23 H 1 0.703 0.010 . 2 . . . . 34 VAL QG2 . 6888 1 227 . 1 1 43 43 VAL N N 15 121.767 0.100 . 1 . . . . 34 VAL N . 6888 1 228 . 1 1 44 44 GLY H H 1 8.030 0.002 . 1 . . . . 35 GLY H . 6888 1 229 . 1 1 44 44 GLY HA2 H 1 4.803 0.050 . 2 . . . . 35 GLY HA2 . 6888 1 230 . 1 1 44 44 GLY HA3 H 1 3.480 0.050 . 2 . . . . 35 GLY HA3 . 6888 1 231 . 1 1 44 44 GLY N N 15 108.404 0.100 . 1 . . . . 35 GLY N . 6888 1 232 . 1 1 45 45 GLN H H 1 9.108 0.050 . 1 . . . . 36 GLN H . 6888 1 233 . 1 1 45 45 GLN HA H 1 5.573 0.007 . 1 . . . . 36 GLN HA . 6888 1 234 . 1 1 45 45 GLN HE21 H 1 9.445 0.050 . 2 . . . . 36 GLN HE21 . 6888 1 235 . 1 1 45 45 GLN HE22 H 1 6.050 0.002 . 2 . . . . 36 GLN HE22 . 6888 1 236 . 1 1 45 45 GLN N N 15 120.225 0.100 . 1 . . . . 36 GLN N . 6888 1 237 . 1 1 45 45 GLN NE2 N 15 113.544 0.100 . 1 . . . . 36 GLN NE2 . 6888 1 238 . 1 1 46 46 CYS H H 1 8.978 0.004 . 1 . . . . 37 CYS H . 6888 1 239 . 1 1 46 46 CYS HA H 1 5.571 0.003 . 1 . . . . 37 CYS HA . 6888 1 240 . 1 1 46 46 CYS HB2 H 1 2.615 0.004 . 2 . . . . 37 CYS HB2 . 6888 1 241 . 1 1 46 46 CYS HB3 H 1 2.378 0.008 . 2 . . . . 37 CYS HB3 . 6888 1 242 . 1 1 46 46 CYS N N 15 122.795 0.100 . 1 . . . . 37 CYS N . 6888 1 243 . 1 1 47 47 ALA H H 1 9.338 0.007 . 1 . . . . 38 ALA H . 6888 1 244 . 1 1 47 47 ALA HA H 1 4.702 0.050 . 1 . . . . 38 ALA HA . 6888 1 245 . 1 1 47 47 ALA HB1 H 1 1.274 0.011 . 1 . . . . 38 ALA QB . 6888 1 246 . 1 1 47 47 ALA HB2 H 1 1.274 0.011 . 1 . . . . 38 ALA QB . 6888 1 247 . 1 1 47 47 ALA HB3 H 1 1.274 0.011 . 1 . . . . 38 ALA QB . 6888 1 248 . 1 1 47 47 ALA N N 15 122.025 0.100 . 1 . . . . 38 ALA N . 6888 1 249 . 1 1 48 48 TRP H H 1 8.536 0.001 . 1 . . . . 39 TRP H . 6888 1 250 . 1 1 48 48 TRP HA H 1 5.020 0.007 . 1 . . . . 39 TRP HA . 6888 1 251 . 1 1 48 48 TRP HB2 H 1 3.135 0.002 . 1 . . . . 39 TRP HB2 . 6888 1 252 . 1 1 48 48 TRP HB3 H 1 3.135 0.002 . 1 . . . . 39 TRP HB3 . 6888 1 253 . 1 1 48 48 TRP HD1 H 1 7.199 0.050 . 1 . . . . 39 TRP HD1 . 6888 1 254 . 1 1 48 48 TRP HE1 H 1 9.846 0.004 . 1 . . . . 39 TRP HE1 . 6888 1 255 . 1 1 48 48 TRP HZ2 H 1 7.448 0.009 . 1 . . . . 39 TRP HZ2 . 6888 1 256 . 1 1 48 48 TRP N N 15 123.567 0.001 . 1 . . . . 39 TRP N . 6888 1 257 . 1 1 48 48 TRP NE1 N 15 128.707 0.100 . 1 . . . . 39 TRP NE1 . 6888 1 258 . 1 1 49 49 VAL H H 1 8.657 0.003 . 1 . . . . 40 VAL H . 6888 1 259 . 1 1 49 49 VAL HA H 1 4.405 0.050 . 1 . . . . 40 VAL HA . 6888 1 260 . 1 1 49 49 VAL HB H 1 1.267 0.050 . 1 . . . . 40 VAL HB . 6888 1 261 . 1 1 49 49 VAL HG11 H 1 0.113 0.007 . 2 . . . . 40 VAL QG1 . 6888 1 262 . 1 1 49 49 VAL HG12 H 1 0.113 0.007 . 2 . . . . 40 VAL QG1 . 6888 1 263 . 1 1 49 49 VAL HG13 H 1 0.113 0.007 . 2 . . . . 40 VAL QG1 . 6888 1 264 . 1 1 49 49 VAL HG21 H 1 -0.511 0.010 . 2 . . . . 40 VAL QG2 . 6888 1 265 . 1 1 49 49 VAL HG22 H 1 -0.511 0.010 . 2 . . . . 40 VAL QG2 . 6888 1 266 . 1 1 49 49 VAL HG23 H 1 -0.511 0.010 . 2 . . . . 40 VAL QG2 . 6888 1 267 . 1 1 49 49 VAL N N 15 125.624 0.100 . 1 . . . . 40 VAL N . 6888 1 268 . 1 1 50 50 ASP H H 1 8.362 0.004 . 1 . . . . 41 ASP H . 6888 1 269 . 1 1 50 50 ASP HA H 1 4.660 0.050 . 1 . . . . 41 ASP HA . 6888 1 270 . 1 1 50 50 ASP HB2 H 1 2.850 0.003 . 2 . . . . 41 ASP HB2 . 6888 1 271 . 1 1 50 50 ASP HB3 H 1 2.489 0.009 . 2 . . . . 41 ASP HB3 . 6888 1 272 . 1 1 50 50 ASP N N 15 118.684 0.100 . 1 . . . . 41 ASP N . 6888 1 273 . 1 1 51 51 THR H H 1 9.126 0.050 . 1 . . . . 42 THR H . 6888 1 274 . 1 1 51 51 THR HA H 1 4.089 0.050 . 1 . . . . 42 THR HA . 6888 1 275 . 1 1 51 51 THR HB H 1 4.167 0.050 . 1 . . . . 42 THR HB . 6888 1 276 . 1 1 51 51 THR HG21 H 1 1.214 0.008 . 1 . . . . 42 THR QG2 . 6888 1 277 . 1 1 51 51 THR HG22 H 1 1.214 0.008 . 1 . . . . 42 THR QG2 . 6888 1 278 . 1 1 51 51 THR HG23 H 1 1.214 0.008 . 1 . . . . 42 THR QG2 . 6888 1 279 . 1 1 51 51 THR N N 15 118.940 0.100 . 1 . . . . 42 THR N . 6888 1 280 . 1 1 52 52 GLY H H 1 8.837 0.050 . 1 . . . . 43 GLY H . 6888 1 281 . 1 1 52 52 GLY HA2 H 1 4.677 0.050 . 2 . . . . 43 GLY HA2 . 6888 1 282 . 1 1 52 52 GLY HA3 H 1 4.155 0.050 . 2 . . . . 43 GLY HA3 . 6888 1 283 . 1 1 52 52 GLY N N 15 114.572 0.100 . 1 . . . . 43 GLY N . 6888 1 284 . 1 1 53 53 VAL H H 1 8.103 0.005 . 1 . . . . 44 VAL H . 6888 1 285 . 1 1 53 53 VAL HA H 1 4.324 0.050 . 1 . . . . 44 VAL HA . 6888 1 286 . 1 1 53 53 VAL HB H 1 1.690 0.004 . 1 . . . . 44 VAL HB . 6888 1 287 . 1 1 53 53 VAL HG11 H 1 0.882 0.018 . 2 . . . . 44 VAL QG1 . 6888 1 288 . 1 1 53 53 VAL HG12 H 1 0.882 0.018 . 2 . . . . 44 VAL QG1 . 6888 1 289 . 1 1 53 53 VAL HG13 H 1 0.882 0.018 . 2 . . . . 44 VAL QG1 . 6888 1 290 . 1 1 53 53 VAL HG21 H 1 0.650 0.006 . 2 . . . . 44 VAL QG2 . 6888 1 291 . 1 1 53 53 VAL HG22 H 1 0.650 0.006 . 2 . . . . 44 VAL QG2 . 6888 1 292 . 1 1 53 53 VAL HG23 H 1 0.650 0.006 . 2 . . . . 44 VAL QG2 . 6888 1 293 . 1 1 53 53 VAL N N 15 121.254 0.100 . 1 . . . . 44 VAL N . 6888 1 294 . 1 1 54 54 LEU H H 1 7.983 0.002 . 1 . . . . 45 LEU H . 6888 1 295 . 1 1 54 54 LEU HA H 1 4.346 0.050 . 1 . . . . 45 LEU HA . 6888 1 296 . 1 1 54 54 LEU HB2 H 1 1.262 0.050 . 2 . . . . 45 LEU HB2 . 6888 1 297 . 1 1 54 54 LEU HB3 H 1 0.598 0.050 . 2 . . . . 45 LEU HB3 . 6888 1 298 . 1 1 54 54 LEU HG H 1 0.641 0.050 . 1 . . . . 45 LEU HG . 6888 1 299 . 1 1 54 54 LEU HD11 H 1 -0.121 0.050 . 2 . . . . 45 LEU QD1 . 6888 1 300 . 1 1 54 54 LEU HD12 H 1 -0.121 0.050 . 2 . . . . 45 LEU QD1 . 6888 1 301 . 1 1 54 54 LEU HD13 H 1 -0.121 0.050 . 2 . . . . 45 LEU QD1 . 6888 1 302 . 1 1 54 54 LEU N N 15 128.933 0.100 . 1 . . . . 45 LEU N . 6888 1 303 . 1 1 55 55 ALA H H 1 8.784 0.050 . 1 . . . . 46 ALA H . 6888 1 304 . 1 1 55 55 ALA HA H 1 4.671 0.014 . 1 . . . . 46 ALA HA . 6888 1 305 . 1 1 55 55 ALA HB1 H 1 0.883 0.050 . 1 . . . . 46 ALA QB . 6888 1 306 . 1 1 55 55 ALA HB2 H 1 0.883 0.050 . 1 . . . . 46 ALA QB . 6888 1 307 . 1 1 55 55 ALA HB3 H 1 0.883 0.050 . 1 . . . . 46 ALA QB . 6888 1 308 . 1 1 55 55 ALA N N 15 126.908 0.100 . 1 . . . . 46 ALA N . 6888 1 309 . 1 1 56 56 CYS H H 1 9.351 0.001 . 1 . . . . 47 CYS H . 6888 1 310 . 1 1 56 56 CYS HA H 1 5.570 0.003 . 1 . . . . 47 CYS HA . 6888 1 311 . 1 1 56 56 CYS HB2 H 1 3.355 0.050 . 2 . . . . 47 CYS HB2 . 6888 1 312 . 1 1 56 56 CYS HB3 H 1 2.966 0.002 . 2 . . . . 47 CYS HB3 . 6888 1 313 . 1 1 56 56 CYS N N 15 118.683 0.100 . 1 . . . . 47 CYS N . 6888 1 314 . 1 1 57 57 ASN H H 1 7.732 0.012 . 1 . . . . 48 ASN H . 6888 1 315 . 1 1 57 57 ASN HA H 1 5.430 0.006 . 1 . . . . 48 ASN HA . 6888 1 316 . 1 1 57 57 ASN HB2 H 1 2.309 0.015 . 2 . . . . 48 ASN HB2 . 6888 1 317 . 1 1 57 57 ASN HB3 H 1 1.300 0.010 . 2 . . . . 48 ASN HB3 . 6888 1 318 . 1 1 57 57 ASN HD21 H 1 7.253 0.005 . 2 . . . . 48 ASN HD21 . 6888 1 319 . 1 1 57 57 ASN HD22 H 1 8.804 0.003 . 2 . . . . 48 ASN HD22 . 6888 1 320 . 1 1 57 57 ASN N N 15 115.761 0.100 . 1 . . . . 48 ASN N . 6888 1 321 . 1 1 57 57 ASN ND2 N 15 117.046 0.100 . 1 . . . . 48 ASN ND2 . 6888 1 322 . 1 1 58 58 PRO HD2 H 1 4.222 0.050 . 2 . . . . 49 PRO HD2 . 6888 1 323 . 1 1 59 59 ALA H H 1 6.912 0.012 . 1 . . . . 50 ALA H . 6888 1 324 . 1 1 59 59 ALA HA H 1 3.925 0.004 . 1 . . . . 50 ALA HA . 6888 1 325 . 1 1 59 59 ALA HB1 H 1 1.397 0.001 . 1 . . . . 50 ALA QB . 6888 1 326 . 1 1 59 59 ALA HB2 H 1 1.397 0.001 . 1 . . . . 50 ALA QB . 6888 1 327 . 1 1 59 59 ALA HB3 H 1 1.397 0.001 . 1 . . . . 50 ALA QB . 6888 1 328 . 1 1 59 59 ALA N N 15 118.941 0.100 . 1 . . . . 50 ALA N . 6888 1 329 . 1 1 60 60 ASP H H 1 6.396 0.003 . 1 . . . . 51 ASP H . 6888 1 330 . 1 1 60 60 ASP HA H 1 5.134 0.004 . 1 . . . . 51 ASP HA . 6888 1 331 . 1 1 60 60 ASP HB2 H 1 3.255 0.002 . 2 . . . . 51 ASP HB2 . 6888 1 332 . 1 1 60 60 ASP HB3 H 1 2.279 0.002 . 2 . . . . 51 ASP HB3 . 6888 1 333 . 1 1 60 60 ASP N N 15 110.860 0.100 . 1 . . . . 51 ASP N . 6888 1 334 . 1 1 61 61 PHE H H 1 7.136 0.002 . 1 . . . . 52 PHE H . 6888 1 335 . 1 1 61 61 PHE HA H 1 5.189 0.012 . 1 . . . . 52 PHE HA . 6888 1 336 . 1 1 61 61 PHE HB2 H 1 3.237 0.001 . 1 . . . . 52 PHE HB2 . 6888 1 337 . 1 1 61 61 PHE HB3 H 1 3.237 0.001 . 1 . . . . 52 PHE HB3 . 6888 1 338 . 1 1 61 61 PHE HD1 H 1 7.360 0.003 . 1 . . . . 52 PHE HD1 . 6888 1 339 . 1 1 61 61 PHE HD2 H 1 7.360 0.003 . 1 . . . . 52 PHE HD2 . 6888 1 340 . 1 1 61 61 PHE N N 15 117.015 0.004 . 1 . . . . 52 PHE N . 6888 1 341 . 1 1 62 62 SER H H 1 8.793 0.005 . 1 . . . . 53 SER H . 6888 1 342 . 1 1 62 62 SER HA H 1 4.927 0.005 . 1 . . . . 53 SER HA . 6888 1 343 . 1 1 62 62 SER HB2 H 1 3.911 0.050 . 2 . . . . 53 SER HB2 . 6888 1 344 . 1 1 62 62 SER HB3 H 1 3.706 0.007 . 2 . . . . 53 SER HB3 . 6888 1 345 . 1 1 62 62 SER N N 15 114.540 0.100 . 1 . . . . 53 SER N . 6888 1 346 . 1 1 63 63 SER H H 1 8.462 0.014 . 1 . . . . 54 SER H . 6888 1 347 . 1 1 63 63 SER HA H 1 5.568 0.010 . 1 . . . . 54 SER HA . 6888 1 348 . 1 1 63 63 SER HB2 H 1 3.810 0.003 . 1 . . . . 54 SER HB2 . 6888 1 349 . 1 1 63 63 SER HB3 H 1 3.810 0.003 . 1 . . . . 54 SER HB3 . 6888 1 350 . 1 1 63 63 SER N N 15 117.913 0.100 . 1 . . . . 54 SER N . 6888 1 351 . 1 1 64 64 VAL H H 1 9.211 0.002 . 1 . . . . 55 VAL H . 6888 1 352 . 1 1 64 64 VAL HA H 1 4.682 0.006 . 1 . . . . 55 VAL HA . 6888 1 353 . 1 1 64 64 VAL HB H 1 3.627 0.050 . 1 . . . . 55 VAL HB . 6888 1 354 . 1 1 64 64 VAL HG11 H 1 1.888 0.050 . 2 . . . . 55 VAL QG1 . 6888 1 355 . 1 1 64 64 VAL HG12 H 1 1.888 0.050 . 2 . . . . 55 VAL QG1 . 6888 1 356 . 1 1 64 64 VAL HG13 H 1 1.888 0.050 . 2 . . . . 55 VAL QG1 . 6888 1 357 . 1 1 64 64 VAL HG21 H 1 0.824 0.050 . 2 . . . . 55 VAL QG2 . 6888 1 358 . 1 1 64 64 VAL HG22 H 1 0.824 0.050 . 2 . . . . 55 VAL QG2 . 6888 1 359 . 1 1 64 64 VAL HG23 H 1 0.824 0.050 . 2 . . . . 55 VAL QG2 . 6888 1 360 . 1 1 64 64 VAL N N 15 120.644 0.100 . 1 . . . . 55 VAL N . 6888 1 361 . 1 1 65 65 THR H H 1 8.546 0.004 . 1 . . . . 56 THR H . 6888 1 362 . 1 1 65 65 THR HA H 1 4.796 0.050 . 1 . . . . 56 THR HA . 6888 1 363 . 1 1 65 65 THR HB H 1 3.878 0.004 . 1 . . . . 56 THR HB . 6888 1 364 . 1 1 65 65 THR HG21 H 1 1.029 0.009 . 1 . . . . 56 THR QG2 . 6888 1 365 . 1 1 65 65 THR HG22 H 1 1.029 0.009 . 1 . . . . 56 THR QG2 . 6888 1 366 . 1 1 65 65 THR HG23 H 1 1.029 0.009 . 1 . . . . 56 THR QG2 . 6888 1 367 . 1 1 65 65 THR N N 15 121.253 0.100 . 1 . . . . 56 THR N . 6888 1 368 . 1 1 66 66 ALA H H 1 8.504 0.007 . 1 . . . . 57 ALA H . 6888 1 369 . 1 1 66 66 ALA HA H 1 4.283 0.050 . 1 . . . . 57 ALA HA . 6888 1 370 . 1 1 66 66 ALA HB1 H 1 1.434 0.010 . 1 . . . . 57 ALA QB . 6888 1 371 . 1 1 66 66 ALA HB2 H 1 1.434 0.010 . 1 . . . . 57 ALA QB . 6888 1 372 . 1 1 66 66 ALA HB3 H 1 1.434 0.010 . 1 . . . . 57 ALA QB . 6888 1 373 . 1 1 66 66 ALA N N 15 129.478 0.001 . 1 . . . . 57 ALA N . 6888 1 374 . 1 1 67 67 ASP H H 1 8.908 0.007 . 1 . . . . 58 ASP H . 6888 1 375 . 1 1 67 67 ASP HA H 1 4.549 0.010 . 1 . . . . 58 ASP HA . 6888 1 376 . 1 1 67 67 ASP HB2 H 1 3.391 0.004 . 2 . . . . 58 ASP HB2 . 6888 1 377 . 1 1 67 67 ASP HB3 H 1 2.916 0.003 . 2 . . . . 58 ASP HB3 . 6888 1 378 . 1 1 67 67 ASP N N 15 123.567 0.100 . 1 . . . . 58 ASP N . 6888 1 379 . 1 1 68 68 ALA H H 1 8.236 0.002 . 1 . . . . 59 ALA H . 6888 1 380 . 1 1 68 68 ALA HA H 1 4.115 0.001 . 1 . . . . 59 ALA HA . 6888 1 381 . 1 1 68 68 ALA HB1 H 1 1.416 0.011 . 1 . . . . 59 ALA QB . 6888 1 382 . 1 1 68 68 ALA HB2 H 1 1.416 0.011 . 1 . . . . 59 ALA QB . 6888 1 383 . 1 1 68 68 ALA HB3 H 1 1.416 0.011 . 1 . . . . 59 ALA QB . 6888 1 384 . 1 1 68 68 ALA N N 15 118.170 0.100 . 1 . . . . 59 ALA N . 6888 1 385 . 1 1 69 69 ASN H H 1 8.280 0.006 . 1 . . . . 60 ASN H . 6888 1 386 . 1 1 69 69 ASN HA H 1 4.893 0.010 . 1 . . . . 60 ASN HA . 6888 1 387 . 1 1 69 69 ASN HB2 H 1 2.989 0.005 . 2 . . . . 60 ASN HB2 . 6888 1 388 . 1 1 69 69 ASN HB3 H 1 2.856 0.002 . 2 . . . . 60 ASN HB3 . 6888 1 389 . 1 1 69 69 ASN HD21 H 1 7.803 0.004 . 2 . . . . 60 ASN HD21 . 6888 1 390 . 1 1 69 69 ASN HD22 H 1 6.869 0.005 . 2 . . . . 60 ASN HD22 . 6888 1 391 . 1 1 69 69 ASN N N 15 113.801 0.100 . 1 . . . . 60 ASN N . 6888 1 392 . 1 1 69 69 ASN ND2 N 15 114.058 0.100 . 1 . . . . 60 ASN ND2 . 6888 1 393 . 1 1 70 70 GLY H H 1 8.548 0.006 . 1 . . . . 61 GLY H . 6888 1 394 . 1 1 70 70 GLY HA2 H 1 4.179 0.050 . 2 . . . . 61 GLY HA2 . 6888 1 395 . 1 1 70 70 GLY HA3 H 1 3.217 0.007 . 2 . . . . 61 GLY HA3 . 6888 1 396 . 1 1 70 70 GLY N N 15 110.106 0.100 . 1 . . . . 61 GLY N . 6888 1 397 . 1 1 71 71 SER H H 1 8.341 0.010 . 1 . . . . 62 SER H . 6888 1 398 . 1 1 71 71 SER HA H 1 5.282 0.002 . 1 . . . . 62 SER HA . 6888 1 399 . 1 1 71 71 SER HB2 H 1 3.921 0.006 . 1 . . . . 62 SER HB2 . 6888 1 400 . 1 1 71 71 SER HB3 H 1 3.921 0.006 . 1 . . . . 62 SER HB3 . 6888 1 401 . 1 1 71 71 SER N N 15 115.343 0.100 . 1 . . . . 62 SER N . 6888 1 402 . 1 1 72 72 ALA H H 1 8.189 0.011 . 1 . . . . 63 ALA H . 6888 1 403 . 1 1 72 72 ALA HA H 1 4.680 0.010 . 1 . . . . 63 ALA HA . 6888 1 404 . 1 1 72 72 ALA HB1 H 1 1.012 0.003 . 1 . . . . 63 ALA QB . 6888 1 405 . 1 1 72 72 ALA HB2 H 1 1.012 0.003 . 1 . . . . 63 ALA QB . 6888 1 406 . 1 1 72 72 ALA HB3 H 1 1.012 0.003 . 1 . . . . 63 ALA QB . 6888 1 407 . 1 1 72 72 ALA N N 15 122.732 0.100 . 1 . . . . 63 ALA N . 6888 1 408 . 1 1 73 73 SER H H 1 8.424 0.011 . 1 . . . . 64 SER H . 6888 1 409 . 1 1 73 73 SER HA H 1 5.431 0.009 . 1 . . . . 64 SER HA . 6888 1 410 . 1 1 73 73 SER HB2 H 1 4.689 0.050 . 2 . . . . 64 SER HB2 . 6888 1 411 . 1 1 73 73 SER HB3 H 1 3.809 0.050 . 2 . . . . 64 SER HB3 . 6888 1 412 . 1 1 73 73 SER N N 15 113.865 0.100 . 1 . . . . 64 SER N . 6888 1 413 . 1 1 74 74 THR H H 1 8.965 0.005 . 1 . . . . 65 THR H . 6888 1 414 . 1 1 74 74 THR HA H 1 4.705 0.014 . 1 . . . . 65 THR HA . 6888 1 415 . 1 1 74 74 THR HB H 1 4.154 0.006 . 1 . . . . 65 THR HB . 6888 1 416 . 1 1 74 74 THR HG21 H 1 0.877 0.015 . 1 . . . . 65 THR QG2 . 6888 1 417 . 1 1 74 74 THR HG22 H 1 0.877 0.015 . 1 . . . . 65 THR QG2 . 6888 1 418 . 1 1 74 74 THR HG23 H 1 0.877 0.015 . 1 . . . . 65 THR QG2 . 6888 1 419 . 1 1 74 74 THR N N 15 117.078 0.100 . 1 . . . . 65 THR N . 6888 1 420 . 1 1 75 75 SER H H 1 8.363 0.001 . 1 . . . . 66 SER H . 6888 1 421 . 1 1 75 75 SER HA H 1 5.547 0.006 . 1 . . . . 66 SER HA . 6888 1 422 . 1 1 75 75 SER HB2 H 1 3.706 0.007 . 1 . . . . 66 SER HB2 . 6888 1 423 . 1 1 75 75 SER HB3 H 1 3.706 0.007 . 1 . . . . 66 SER HB3 . 6888 1 424 . 1 1 75 75 SER N N 15 119.198 0.100 . 1 . . . . 66 SER N . 6888 1 425 . 1 1 76 76 LEU H H 1 8.886 0.011 . 1 . . . . 67 LEU H . 6888 1 426 . 1 1 76 76 LEU HA H 1 4.691 0.050 . 1 . . . . 67 LEU HA . 6888 1 427 . 1 1 76 76 LEU HB2 H 1 1.453 0.020 . 2 . . . . 67 LEU HB2 . 6888 1 428 . 1 1 76 76 LEU HB3 H 1 1.077 0.050 . 2 . . . . 67 LEU HB3 . 6888 1 429 . 1 1 76 76 LEU HG H 1 1.095 0.050 . 1 . . . . 67 LEU HG . 6888 1 430 . 1 1 76 76 LEU HD11 H 1 1.046 0.050 . 2 . . . . 67 LEU QD1 . 6888 1 431 . 1 1 76 76 LEU HD12 H 1 1.046 0.050 . 2 . . . . 67 LEU QD1 . 6888 1 432 . 1 1 76 76 LEU HD13 H 1 1.046 0.050 . 2 . . . . 67 LEU QD1 . 6888 1 433 . 1 1 76 76 LEU HD21 H 1 0.605 0.050 . 2 . . . . 67 LEU QD2 . 6888 1 434 . 1 1 76 76 LEU HD22 H 1 0.605 0.050 . 2 . . . . 67 LEU QD2 . 6888 1 435 . 1 1 76 76 LEU HD23 H 1 0.605 0.050 . 2 . . . . 67 LEU QD2 . 6888 1 436 . 1 1 76 76 LEU N N 15 124.595 0.100 . 1 . . . . 67 LEU N . 6888 1 437 . 1 1 77 77 THR H H 1 9.167 0.010 . 1 . . . . 68 THR H . 6888 1 438 . 1 1 77 77 THR HA H 1 4.681 0.007 . 1 . . . . 68 THR HA . 6888 1 439 . 1 1 77 77 THR HB H 1 3.997 0.013 . 1 . . . . 68 THR HB . 6888 1 440 . 1 1 77 77 THR HG21 H 1 1.006 0.005 . 1 . . . . 68 THR QG2 . 6888 1 441 . 1 1 77 77 THR HG22 H 1 1.006 0.005 . 1 . . . . 68 THR QG2 . 6888 1 442 . 1 1 77 77 THR HG23 H 1 1.006 0.005 . 1 . . . . 68 THR QG2 . 6888 1 443 . 1 1 77 77 THR N N 15 125.880 0.100 . 1 . . . . 68 THR N . 6888 1 444 . 1 1 78 78 VAL H H 1 8.660 0.050 . 1 . . . . 69 VAL H . 6888 1 445 . 1 1 78 78 VAL HA H 1 4.477 0.050 . 1 . . . . 69 VAL HA . 6888 1 446 . 1 1 78 78 VAL HB H 1 2.042 0.050 . 1 . . . . 69 VAL HB . 6888 1 447 . 1 1 78 78 VAL HG11 H 1 1.055 0.009 . 2 . . . . 69 VAL QG1 . 6888 1 448 . 1 1 78 78 VAL HG12 H 1 1.055 0.009 . 2 . . . . 69 VAL QG1 . 6888 1 449 . 1 1 78 78 VAL HG13 H 1 1.055 0.009 . 2 . . . . 69 VAL QG1 . 6888 1 450 . 1 1 78 78 VAL HG21 H 1 0.734 0.050 . 2 . . . . 69 VAL QG2 . 6888 1 451 . 1 1 78 78 VAL HG22 H 1 0.734 0.050 . 2 . . . . 69 VAL QG2 . 6888 1 452 . 1 1 78 78 VAL HG23 H 1 0.734 0.050 . 2 . . . . 69 VAL QG2 . 6888 1 453 . 1 1 78 78 VAL N N 15 118.941 0.002 . 1 . . . . 69 VAL N . 6888 1 454 . 1 1 79 79 ARG H H 1 8.628 0.003 . 1 . . . . 70 ARG H . 6888 1 455 . 1 1 79 79 ARG HA H 1 5.056 0.006 . 1 . . . . 70 ARG HA . 6888 1 456 . 1 1 79 79 ARG HB2 H 1 2.246 0.012 . 2 . . . . 70 ARG HB2 . 6888 1 457 . 1 1 79 79 ARG HB3 H 1 1.561 0.006 . 2 . . . . 70 ARG HB3 . 6888 1 458 . 1 1 79 79 ARG HD2 H 1 3.230 0.008 . 2 . . . . 70 ARG HD2 . 6888 1 459 . 1 1 79 79 ARG HD3 H 1 3.097 0.017 . 2 . . . . 70 ARG HD3 . 6888 1 460 . 1 1 79 79 ARG HE H 1 8.133 0.005 . 1 . . . . 70 ARG HE . 6888 1 461 . 1 1 79 79 ARG N N 15 117.913 0.100 . 1 . . . . 70 ARG N . 6888 1 462 . 1 1 79 79 ARG NE N 15 119.584 0.100 . 1 . . . . 70 ARG NE . 6888 1 463 . 1 1 80 80 ARG H H 1 9.460 0.003 . 1 . . . . 71 ARG H . 6888 1 464 . 1 1 80 80 ARG HA H 1 2.242 0.005 . 1 . . . . 71 ARG HA . 6888 1 465 . 1 1 80 80 ARG HB2 H 1 1.518 0.009 . 2 . . . . 71 ARG HB2 . 6888 1 466 . 1 1 80 80 ARG HB3 H 1 1.077 0.004 . 2 . . . . 71 ARG HB3 . 6888 1 467 . 1 1 80 80 ARG HG2 H 1 0.849 0.013 . 1 . . . . 71 ARG HG2 . 6888 1 468 . 1 1 80 80 ARG HG3 H 1 0.849 0.013 . 1 . . . . 71 ARG HG3 . 6888 1 469 . 1 1 80 80 ARG HE H 1 9.068 0.004 . 1 . . . . 71 ARG HE . 6888 1 470 . 1 1 80 80 ARG N N 15 126.555 0.100 . 1 . . . . 71 ARG N . 6888 1 471 . 1 1 80 80 ARG NE N 15 122.732 0.100 . 1 . . . . 71 ARG NE . 6888 1 472 . 1 1 81 81 SER H H 1 7.399 0.002 . 1 . . . . 72 SER H . 6888 1 473 . 1 1 81 81 SER HA H 1 5.374 0.006 . 1 . . . . 72 SER HA . 6888 1 474 . 1 1 81 81 SER HB2 H 1 3.546 0.010 . 1 . . . . 72 SER HB2 . 6888 1 475 . 1 1 81 81 SER HB3 H 1 3.546 0.010 . 1 . . . . 72 SER HB3 . 6888 1 476 . 1 1 81 81 SER N N 15 108.660 0.100 . 1 . . . . 72 SER N . 6888 1 477 . 1 1 82 82 PHE H H 1 8.446 0.003 . 1 . . . . 73 PHE H . 6888 1 478 . 1 1 82 82 PHE HA H 1 4.970 0.001 . 1 . . . . 73 PHE HA . 6888 1 479 . 1 1 82 82 PHE HB2 H 1 2.884 0.006 . 1 . . . . 73 PHE HB2 . 6888 1 480 . 1 1 82 82 PHE HB3 H 1 2.884 0.006 . 1 . . . . 73 PHE HB3 . 6888 1 481 . 1 1 82 82 PHE HD1 H 1 6.805 0.050 . 1 . . . . 73 PHE HD1 . 6888 1 482 . 1 1 82 82 PHE HD2 H 1 6.805 0.050 . 1 . . . . 73 PHE HD2 . 6888 1 483 . 1 1 82 82 PHE HE1 H 1 6.948 0.050 . 1 . . . . 73 PHE HE1 . 6888 1 484 . 1 1 82 82 PHE HE2 H 1 6.948 0.050 . 1 . . . . 73 PHE HE2 . 6888 1 485 . 1 1 82 82 PHE N N 15 116.500 0.100 . 1 . . . . 73 PHE N . 6888 1 486 . 1 1 83 83 GLU H H 1 8.917 0.001 . 1 . . . . 74 GLU H . 6888 1 487 . 1 1 83 83 GLU HA H 1 4.300 0.017 . 1 . . . . 74 GLU HA . 6888 1 488 . 1 1 83 83 GLU HB2 H 1 2.113 0.012 . 1 . . . . 74 GLU HB2 . 6888 1 489 . 1 1 83 83 GLU HB3 H 1 2.113 0.012 . 1 . . . . 74 GLU HB3 . 6888 1 490 . 1 1 83 83 GLU HG2 H 1 2.078 0.050 . 1 . . . . 74 GLU HG2 . 6888 1 491 . 1 1 83 83 GLU HG3 H 1 2.078 0.050 . 1 . . . . 74 GLU HG3 . 6888 1 492 . 1 1 83 83 GLU N N 15 122.025 0.001 . 1 . . . . 74 GLU N . 6888 1 493 . 1 1 84 84 GLY H H 1 9.218 0.003 . 1 . . . . 75 GLY H . 6888 1 494 . 1 1 84 84 GLY HA2 H 1 4.944 0.003 . 2 . . . . 75 GLY HA2 . 6888 1 495 . 1 1 84 84 GLY HA3 H 1 3.380 0.001 . 2 . . . . 75 GLY HA3 . 6888 1 496 . 1 1 84 84 GLY N N 15 116.113 0.100 . 1 . . . . 75 GLY N . 6888 1 497 . 1 1 85 85 PHE H H 1 9.436 0.004 . 1 . . . . 76 PHE H . 6888 1 498 . 1 1 85 85 PHE HA H 1 5.391 0.006 . 1 . . . . 76 PHE HA . 6888 1 499 . 1 1 85 85 PHE HB2 H 1 3.089 0.002 . 2 . . . . 76 PHE HB2 . 6888 1 500 . 1 1 85 85 PHE HB3 H 1 2.708 0.005 . 2 . . . . 76 PHE HB3 . 6888 1 501 . 1 1 85 85 PHE HD1 H 1 7.351 0.050 . 1 . . . . 76 PHE HD1 . 6888 1 502 . 1 1 85 85 PHE HD2 H 1 7.351 0.050 . 1 . . . . 76 PHE HD2 . 6888 1 503 . 1 1 85 85 PHE HE1 H 1 7.351 0.050 . 1 . . . . 76 PHE HE1 . 6888 1 504 . 1 1 85 85 PHE HE2 H 1 7.351 0.050 . 1 . . . . 76 PHE HE2 . 6888 1 505 . 1 1 85 85 PHE N N 15 124.338 0.100 . 1 . . . . 76 PHE N . 6888 1 506 . 1 1 86 86 LEU H H 1 9.398 0.003 . 1 . . . . 77 LEU H . 6888 1 507 . 1 1 86 86 LEU HA H 1 5.014 0.003 . 1 . . . . 77 LEU HA . 6888 1 508 . 1 1 86 86 LEU HB2 H 1 2.198 0.050 . 2 . . . . 77 LEU HB2 . 6888 1 509 . 1 1 86 86 LEU HB3 H 1 1.881 0.005 . 2 . . . . 77 LEU HB3 . 6888 1 510 . 1 1 86 86 LEU HG H 1 1.807 0.050 . 1 . . . . 77 LEU HG . 6888 1 511 . 1 1 86 86 LEU HD11 H 1 1.080 0.050 . 2 . . . . 77 LEU QD1 . 6888 1 512 . 1 1 86 86 LEU HD12 H 1 1.080 0.050 . 2 . . . . 77 LEU QD1 . 6888 1 513 . 1 1 86 86 LEU HD13 H 1 1.080 0.050 . 2 . . . . 77 LEU QD1 . 6888 1 514 . 1 1 86 86 LEU HD21 H 1 0.818 0.050 . 2 . . . . 77 LEU QD2 . 6888 1 515 . 1 1 86 86 LEU HD22 H 1 0.818 0.050 . 2 . . . . 77 LEU QD2 . 6888 1 516 . 1 1 86 86 LEU HD23 H 1 0.818 0.050 . 2 . . . . 77 LEU QD2 . 6888 1 517 . 1 1 86 86 LEU N N 15 122.025 0.100 . 1 . . . . 77 LEU N . 6888 1 518 . 1 1 87 87 PHE H H 1 8.089 0.002 . 1 . . . . 78 PHE H . 6888 1 519 . 1 1 87 87 PHE HA H 1 4.124 0.003 . 1 . . . . 78 PHE HA . 6888 1 520 . 1 1 88 88 ASP H H 1 7.350 0.002 . 1 . . . . 79 ASP H . 6888 1 521 . 1 1 88 88 ASP HA H 1 4.321 0.050 . 1 . . . . 79 ASP HA . 6888 1 522 . 1 1 88 88 ASP HB2 H 1 2.979 0.006 . 2 . . . . 79 ASP HB2 . 6888 1 523 . 1 1 88 88 ASP HB3 H 1 2.215 0.004 . 2 . . . . 79 ASP HB3 . 6888 1 524 . 1 1 88 88 ASP N N 15 116.114 0.100 . 1 . . . . 79 ASP N . 6888 1 525 . 1 1 89 89 GLY H H 1 8.295 0.002 . 1 . . . . 80 GLY H . 6888 1 526 . 1 1 89 89 GLY HA2 H 1 4.358 0.050 . 2 . . . . 80 GLY HA2 . 6888 1 527 . 1 1 89 89 GLY HA3 H 1 3.721 0.006 . 2 . . . . 80 GLY HA3 . 6888 1 528 . 1 1 89 89 GLY N N 15 108.403 0.100 . 1 . . . . 80 GLY N . 6888 1 529 . 1 1 90 90 THR H H 1 8.092 0.001 . 1 . . . . 81 THR H . 6888 1 530 . 1 1 90 90 THR HA H 1 4.125 0.050 . 1 . . . . 81 THR HA . 6888 1 531 . 1 1 90 90 THR HG21 H 1 1.203 0.050 . 1 . . . . 81 THR QG2 . 6888 1 532 . 1 1 90 90 THR HG22 H 1 1.203 0.050 . 1 . . . . 81 THR QG2 . 6888 1 533 . 1 1 90 90 THR HG23 H 1 1.203 0.050 . 1 . . . . 81 THR QG2 . 6888 1 534 . 1 1 90 90 THR N N 15 117.141 0.100 . 1 . . . . 81 THR N . 6888 1 535 . 1 1 92 92 TRP H H 1 9.013 0.004 . 1 . . . . 83 TRP H . 6888 1 536 . 1 1 92 92 TRP HA H 1 4.336 0.003 . 1 . . . . 83 TRP HA . 6888 1 537 . 1 1 92 92 TRP HB2 H 1 2.893 0.001 . 2 . . . . 83 TRP HB2 . 6888 1 538 . 1 1 92 92 TRP HB3 H 1 2.788 0.010 . 2 . . . . 83 TRP HB3 . 6888 1 539 . 1 1 92 92 TRP HD1 H 1 6.918 0.015 . 1 . . . . 83 TRP HD1 . 6888 1 540 . 1 1 92 92 TRP HE1 H 1 10.325 0.050 . 1 . . . . 83 TRP HE1 . 6888 1 541 . 1 1 92 92 TRP HZ2 H 1 7.425 0.050 . 1 . . . . 83 TRP HZ2 . 6888 1 542 . 1 1 92 92 TRP N N 15 129.479 0.100 . 1 . . . . 83 TRP N . 6888 1 543 . 1 1 92 92 TRP NE1 N 15 130.764 0.100 . 1 . . . . 83 TRP NE1 . 6888 1 544 . 1 1 93 93 GLY H H 1 7.183 0.008 . 1 . . . . 84 GLY H . 6888 1 545 . 1 1 93 93 GLY HA2 H 1 3.923 0.007 . 2 . . . . 84 GLY HA2 . 6888 1 546 . 1 1 93 93 GLY HA3 H 1 3.537 0.012 . 2 . . . . 84 GLY HA3 . 6888 1 547 . 1 1 93 93 GLY N N 15 102.748 0.100 . 1 . . . . 84 GLY N . 6888 1 548 . 1 1 94 94 THR H H 1 8.444 0.003 . 1 . . . . 85 THR H . 6888 1 549 . 1 1 94 94 THR HA H 1 4.268 0.002 . 1 . . . . 85 THR HA . 6888 1 550 . 1 1 94 94 THR HB H 1 3.782 0.002 . 1 . . . . 85 THR HB . 6888 1 551 . 1 1 94 94 THR HG21 H 1 0.925 0.011 . 1 . . . . 85 THR QG2 . 6888 1 552 . 1 1 94 94 THR HG22 H 1 0.925 0.011 . 1 . . . . 85 THR QG2 . 6888 1 553 . 1 1 94 94 THR HG23 H 1 0.925 0.011 . 1 . . . . 85 THR QG2 . 6888 1 554 . 1 1 94 94 THR N N 15 119.197 0.100 . 1 . . . . 85 THR N . 6888 1 555 . 1 1 95 95 VAL H H 1 9.049 0.001 . 1 . . . . 86 VAL H . 6888 1 556 . 1 1 95 95 VAL HA H 1 3.742 0.005 . 1 . . . . 86 VAL HA . 6888 1 557 . 1 1 95 95 VAL HB H 1 0.216 0.006 . 1 . . . . 86 VAL HB . 6888 1 558 . 1 1 95 95 VAL HG11 H 1 0.484 0.006 . 2 . . . . 86 VAL QG1 . 6888 1 559 . 1 1 95 95 VAL HG12 H 1 0.484 0.006 . 2 . . . . 86 VAL QG1 . 6888 1 560 . 1 1 95 95 VAL HG13 H 1 0.484 0.006 . 2 . . . . 86 VAL QG1 . 6888 1 561 . 1 1 95 95 VAL HG21 H 1 0.186 0.012 . 2 . . . . 86 VAL QG2 . 6888 1 562 . 1 1 95 95 VAL HG22 H 1 0.186 0.012 . 2 . . . . 86 VAL QG2 . 6888 1 563 . 1 1 95 95 VAL HG23 H 1 0.186 0.012 . 2 . . . . 86 VAL QG2 . 6888 1 564 . 1 1 95 95 VAL N N 15 129.992 0.100 . 1 . . . . 86 VAL N . 6888 1 565 . 1 1 96 96 ASP H H 1 8.365 0.050 . 1 . . . . 87 ASP H . 6888 1 566 . 1 1 96 96 ASP HA H 1 4.805 0.002 . 1 . . . . 87 ASP HA . 6888 1 567 . 1 1 96 96 ASP HB2 H 1 2.995 0.007 . 2 . . . . 87 ASP HB2 . 6888 1 568 . 1 1 96 96 ASP HB3 H 1 2.321 0.002 . 2 . . . . 87 ASP HB3 . 6888 1 569 . 1 1 96 96 ASP N N 15 125.881 0.100 . 1 . . . . 87 ASP N . 6888 1 570 . 1 1 97 97 CYS H H 1 9.175 0.050 . 1 . . . . 88 CYS H . 6888 1 571 . 1 1 97 97 CYS HA H 1 4.992 0.009 . 1 . . . . 88 CYS HA . 6888 1 572 . 1 1 97 97 CYS HB2 H 1 3.876 0.005 . 2 . . . . 88 CYS HB2 . 6888 1 573 . 1 1 97 97 CYS HB3 H 1 2.771 0.006 . 2 . . . . 88 CYS HB3 . 6888 1 574 . 1 1 97 97 CYS N N 15 122.538 0.100 . 1 . . . . 88 CYS N . 6888 1 575 . 1 1 98 98 THR H H 1 9.243 0.003 . 1 . . . . 89 THR H . 6888 1 576 . 1 1 98 98 THR HA H 1 4.524 0.050 . 1 . . . . 89 THR HA . 6888 1 577 . 1 1 98 98 THR HB H 1 4.300 0.006 . 1 . . . . 89 THR HB . 6888 1 578 . 1 1 98 98 THR HG21 H 1 1.214 0.010 . 1 . . . . 89 THR QG2 . 6888 1 579 . 1 1 98 98 THR HG22 H 1 1.214 0.010 . 1 . . . . 89 THR QG2 . 6888 1 580 . 1 1 98 98 THR HG23 H 1 1.214 0.010 . 1 . . . . 89 THR QG2 . 6888 1 581 . 1 1 98 98 THR N N 15 114.314 0.100 . 1 . . . . 89 THR N . 6888 1 582 . 1 1 99 99 THR H H 1 7.527 0.006 . 1 . . . . 90 THR H . 6888 1 583 . 1 1 99 99 THR HA H 1 4.522 0.050 . 1 . . . . 90 THR HA . 6888 1 584 . 1 1 99 99 THR HB H 1 4.286 0.050 . 1 . . . . 90 THR HB . 6888 1 585 . 1 1 99 99 THR HG21 H 1 1.199 0.050 . 1 . . . . 90 THR QG2 . 6888 1 586 . 1 1 99 99 THR HG22 H 1 1.199 0.050 . 1 . . . . 90 THR QG2 . 6888 1 587 . 1 1 99 99 THR HG23 H 1 1.199 0.050 . 1 . . . . 90 THR QG2 . 6888 1 588 . 1 1 99 99 THR N N 15 112.148 0.001 . 1 . . . . 90 THR N . 6888 1 589 . 1 1 100 100 ALA H H 1 8.391 0.004 . 1 . . . . 91 ALA H . 6888 1 590 . 1 1 100 100 ALA HA H 1 4.535 0.014 . 1 . . . . 91 ALA HA . 6888 1 591 . 1 1 100 100 ALA HB1 H 1 1.235 0.002 . 1 . . . . 91 ALA QB . 6888 1 592 . 1 1 100 100 ALA HB2 H 1 1.235 0.002 . 1 . . . . 91 ALA QB . 6888 1 593 . 1 1 100 100 ALA HB3 H 1 1.235 0.002 . 1 . . . . 91 ALA QB . 6888 1 594 . 1 1 100 100 ALA N N 15 126.651 0.100 . 1 . . . . 91 ALA N . 6888 1 595 . 1 1 101 101 ALA H H 1 8.291 0.004 . 1 . . . . 92 ALA H . 6888 1 596 . 1 1 101 101 ALA HA H 1 4.718 0.004 . 1 . . . . 92 ALA HA . 6888 1 597 . 1 1 101 101 ALA HB1 H 1 1.513 0.004 . 1 . . . . 92 ALA QB . 6888 1 598 . 1 1 101 101 ALA HB2 H 1 1.513 0.004 . 1 . . . . 92 ALA QB . 6888 1 599 . 1 1 101 101 ALA HB3 H 1 1.513 0.004 . 1 . . . . 92 ALA QB . 6888 1 600 . 1 1 101 101 ALA N N 15 122.539 0.001 . 1 . . . . 92 ALA N . 6888 1 601 . 1 1 102 102 CYS H H 1 9.352 0.004 . 1 . . . . 93 CYS H . 6888 1 602 . 1 1 102 102 CYS HA H 1 5.200 0.002 . 1 . . . . 93 CYS HA . 6888 1 603 . 1 1 102 102 CYS HB2 H 1 3.902 0.003 . 2 . . . . 93 CYS HB2 . 6888 1 604 . 1 1 102 102 CYS HB3 H 1 3.261 0.007 . 2 . . . . 93 CYS HB3 . 6888 1 605 . 1 1 102 102 CYS N N 15 122.538 0.100 . 1 . . . . 93 CYS N . 6888 1 606 . 1 1 103 103 GLN H H 1 9.374 0.001 . 1 . . . . 94 GLN H . 6888 1 607 . 1 1 103 103 GLN HA H 1 5.450 0.006 . 1 . . . . 94 GLN HA . 6888 1 608 . 1 1 103 103 GLN HB2 H 1 1.963 0.014 . 1 . . . . 94 GLN HB2 . 6888 1 609 . 1 1 103 103 GLN HB3 H 1 1.963 0.014 . 1 . . . . 94 GLN HB3 . 6888 1 610 . 1 1 103 103 GLN HG2 H 1 2.055 0.050 . 2 . . . . 94 GLN HG2 . 6888 1 611 . 1 1 103 103 GLN HG3 H 1 1.499 0.050 . 2 . . . . 94 GLN HG3 . 6888 1 612 . 1 1 103 103 GLN HE21 H 1 7.196 0.009 . 2 . . . . 94 GLN HE21 . 6888 1 613 . 1 1 103 103 GLN HE22 H 1 6.743 0.009 . 2 . . . . 94 GLN HE22 . 6888 1 614 . 1 1 103 103 GLN N N 15 117.399 0.100 . 1 . . . . 94 GLN N . 6888 1 615 . 1 1 103 103 GLN NE2 N 15 109.367 0.100 . 1 . . . . 94 GLN NE2 . 6888 1 616 . 1 1 104 104 VAL H H 1 8.910 0.014 . 1 . . . . 95 VAL H . 6888 1 617 . 1 1 104 104 VAL HA H 1 4.834 0.016 . 1 . . . . 95 VAL HA . 6888 1 618 . 1 1 104 104 VAL HB H 1 1.655 0.004 . 1 . . . . 95 VAL HB . 6888 1 619 . 1 1 104 104 VAL HG11 H 1 0.749 0.050 . 2 . . . . 95 VAL QG1 . 6888 1 620 . 1 1 104 104 VAL HG12 H 1 0.749 0.050 . 2 . . . . 95 VAL QG1 . 6888 1 621 . 1 1 104 104 VAL HG13 H 1 0.749 0.050 . 2 . . . . 95 VAL QG1 . 6888 1 622 . 1 1 104 104 VAL HG21 H 1 0.645 0.050 . 2 . . . . 95 VAL QG2 . 6888 1 623 . 1 1 104 104 VAL HG22 H 1 0.645 0.050 . 2 . . . . 95 VAL QG2 . 6888 1 624 . 1 1 104 104 VAL HG23 H 1 0.645 0.050 . 2 . . . . 95 VAL QG2 . 6888 1 625 . 1 1 104 104 VAL N N 15 120.996 0.100 . 1 . . . . 95 VAL N . 6888 1 626 . 1 1 105 105 GLY H H 1 8.332 0.007 . 1 . . . . 96 GLY H . 6888 1 627 . 1 1 105 105 GLY HA2 H 1 4.162 0.006 . 2 . . . . 96 GLY HA2 . 6888 1 628 . 1 1 105 105 GLY HA3 H 1 3.727 0.003 . 2 . . . . 96 GLY HA3 . 6888 1 629 . 1 1 105 105 GLY N N 15 111.744 0.100 . 1 . . . . 96 GLY N . 6888 1 630 . 1 1 106 106 LEU H H 1 8.020 0.001 . 1 . . . . 97 LEU H . 6888 1 631 . 1 1 106 106 LEU HA H 1 5.588 0.003 . 1 . . . . 97 LEU HA . 6888 1 632 . 1 1 106 106 LEU HB2 H 1 1.410 0.002 . 2 . . . . 97 LEU HB2 . 6888 1 633 . 1 1 106 106 LEU HB3 H 1 1.109 0.003 . 2 . . . . 97 LEU HB3 . 6888 1 634 . 1 1 106 106 LEU HG H 1 1.402 0.050 . 1 . . . . 97 LEU HG . 6888 1 635 . 1 1 106 106 LEU HD11 H 1 0.661 0.012 . 2 . . . . 97 LEU QD1 . 6888 1 636 . 1 1 106 106 LEU HD12 H 1 0.661 0.012 . 2 . . . . 97 LEU QD1 . 6888 1 637 . 1 1 106 106 LEU HD13 H 1 0.661 0.012 . 2 . . . . 97 LEU QD1 . 6888 1 638 . 1 1 106 106 LEU HD21 H 1 0.450 0.050 . 2 . . . . 97 LEU QD2 . 6888 1 639 . 1 1 106 106 LEU HD22 H 1 0.450 0.050 . 2 . . . . 97 LEU QD2 . 6888 1 640 . 1 1 106 106 LEU HD23 H 1 0.450 0.050 . 2 . . . . 97 LEU QD2 . 6888 1 641 . 1 1 106 106 LEU N N 15 117.271 0.001 . 1 . . . . 97 LEU N . 6888 1 642 . 1 1 107 107 SER H H 1 8.651 0.001 . 1 . . . . 98 SER H . 6888 1 643 . 1 1 107 107 SER HA H 1 5.108 0.001 . 1 . . . . 98 SER HA . 6888 1 644 . 1 1 107 107 SER HB2 H 1 3.460 0.013 . 1 . . . . 98 SER HB2 . 6888 1 645 . 1 1 107 107 SER HB3 H 1 3.460 0.013 . 1 . . . . 98 SER HB3 . 6888 1 646 . 1 1 107 107 SER N N 15 113.029 0.100 . 1 . . . . 98 SER N . 6888 1 647 . 1 1 108 108 ASP H H 1 9.042 0.003 . 1 . . . . 99 ASP H . 6888 1 648 . 1 1 108 108 ASP HA H 1 4.746 0.010 . 1 . . . . 99 ASP HA . 6888 1 649 . 1 1 108 108 ASP HB2 H 1 2.888 0.005 . 2 . . . . 99 ASP HB2 . 6888 1 650 . 1 1 108 108 ASP HB3 H 1 2.168 0.007 . 2 . . . . 99 ASP HB3 . 6888 1 651 . 1 1 108 108 ASP N N 15 127.166 0.002 . 1 . . . . 99 ASP N . 6888 1 652 . 1 1 109 109 ALA H H 1 8.567 0.008 . 1 . . . . 100 ALA H . 6888 1 653 . 1 1 109 109 ALA HA H 1 4.085 0.012 . 1 . . . . 100 ALA HA . 6888 1 654 . 1 1 109 109 ALA HB1 H 1 1.389 0.015 . 1 . . . . 100 ALA QB . 6888 1 655 . 1 1 109 109 ALA HB2 H 1 1.389 0.015 . 1 . . . . 100 ALA QB . 6888 1 656 . 1 1 109 109 ALA HB3 H 1 1.389 0.015 . 1 . . . . 100 ALA QB . 6888 1 657 . 1 1 109 109 ALA N N 15 120.226 0.100 . 1 . . . . 100 ALA N . 6888 1 658 . 1 1 110 110 ALA H H 1 7.995 0.005 . 1 . . . . 101 ALA H . 6888 1 659 . 1 1 110 110 ALA HA H 1 4.451 0.017 . 1 . . . . 101 ALA HA . 6888 1 660 . 1 1 110 110 ALA HB1 H 1 1.402 0.005 . 1 . . . . 101 ALA QB . 6888 1 661 . 1 1 110 110 ALA HB2 H 1 1.402 0.005 . 1 . . . . 101 ALA QB . 6888 1 662 . 1 1 110 110 ALA HB3 H 1 1.402 0.005 . 1 . . . . 101 ALA QB . 6888 1 663 . 1 1 110 110 ALA N N 15 119.327 0.100 . 1 . . . . 101 ALA N . 6888 1 664 . 1 1 111 111 GLY H H 1 8.033 0.001 . 1 . . . . 102 GLY H . 6888 1 665 . 1 1 111 111 GLY HA2 H 1 4.035 0.013 . 2 . . . . 102 GLY HA2 . 6888 1 666 . 1 1 111 111 GLY HA3 H 1 3.677 0.004 . 2 . . . . 102 GLY HA3 . 6888 1 667 . 1 1 111 111 GLY N N 15 107.890 0.100 . 1 . . . . 102 GLY N . 6888 1 668 . 1 1 112 112 ASN H H 1 8.796 0.004 . 1 . . . . 103 ASN H . 6888 1 669 . 1 1 112 112 ASN HA H 1 5.023 0.050 . 1 . . . . 103 ASN HA . 6888 1 670 . 1 1 112 112 ASN HB2 H 1 3.129 0.007 . 2 . . . . 103 ASN HB2 . 6888 1 671 . 1 1 112 112 ASN HB3 H 1 2.695 0.008 . 2 . . . . 103 ASN HB3 . 6888 1 672 . 1 1 112 112 ASN HD21 H 1 8.258 0.001 . 2 . . . . 103 ASN HD21 . 6888 1 673 . 1 1 112 112 ASN HD22 H 1 6.957 0.004 . 2 . . . . 103 ASN HD22 . 6888 1 674 . 1 1 112 112 ASN N N 15 120.130 0.100 . 1 . . . . 103 ASN N . 6888 1 675 . 1 1 112 112 ASN ND2 N 15 117.141 0.100 . 1 . . . . 103 ASN ND2 . 6888 1 676 . 1 1 113 113 GLY H H 1 8.012 0.003 . 1 . . . . 104 GLY H . 6888 1 677 . 1 1 113 113 GLY HA2 H 1 4.694 0.007 . 2 . . . . 104 GLY HA2 . 6888 1 678 . 1 1 113 113 GLY HA3 H 1 3.891 0.050 . 2 . . . . 104 GLY HA3 . 6888 1 679 . 1 1 113 113 GLY N N 15 106.733 0.100 . 1 . . . . 104 GLY N . 6888 1 680 . 1 1 115 115 GLU H H 1 8.609 0.001 . 1 . . . . 106 GLU H . 6888 1 681 . 1 1 115 115 GLU HA H 1 4.207 0.003 . 1 . . . . 106 GLU HA . 6888 1 682 . 1 1 115 115 GLU HB2 H 1 2.008 0.014 . 1 . . . . 106 GLU HB2 . 6888 1 683 . 1 1 115 115 GLU HB3 H 1 2.008 0.014 . 1 . . . . 106 GLU HB3 . 6888 1 684 . 1 1 115 115 GLU HG2 H 1 2.524 0.007 . 1 . . . . 106 GLU HG2 . 6888 1 685 . 1 1 115 115 GLU HG3 H 1 2.524 0.007 . 1 . . . . 106 GLU HG3 . 6888 1 686 . 1 1 115 115 GLU N N 15 121.767 0.100 . 1 . . . . 106 GLU N . 6888 1 687 . 1 1 116 116 GLY H H 1 8.651 0.002 . 1 . . . . 107 GLY H . 6888 1 688 . 1 1 116 116 GLY HA2 H 1 4.088 0.002 . 2 . . . . 107 GLY HA2 . 6888 1 689 . 1 1 116 116 GLY HA3 H 1 3.539 0.050 . 2 . . . . 107 GLY HA3 . 6888 1 690 . 1 1 116 116 GLY N N 15 109.946 0.100 . 1 . . . . 107 GLY N . 6888 1 691 . 1 1 117 117 VAL H H 1 8.728 0.001 . 1 . . . . 108 VAL H . 6888 1 692 . 1 1 117 117 VAL HA H 1 4.086 0.050 . 1 . . . . 108 VAL HA . 6888 1 693 . 1 1 117 117 VAL HB H 1 1.897 0.050 . 1 . . . . 108 VAL HB . 6888 1 694 . 1 1 117 117 VAL HG11 H 1 1.036 0.050 . 2 . . . . 108 VAL QG1 . 6888 1 695 . 1 1 117 117 VAL HG12 H 1 1.036 0.050 . 2 . . . . 108 VAL QG1 . 6888 1 696 . 1 1 117 117 VAL HG13 H 1 1.036 0.050 . 2 . . . . 108 VAL QG1 . 6888 1 697 . 1 1 117 117 VAL HG21 H 1 0.861 0.050 . 2 . . . . 108 VAL QG2 . 6888 1 698 . 1 1 117 117 VAL HG22 H 1 0.861 0.050 . 2 . . . . 108 VAL QG2 . 6888 1 699 . 1 1 117 117 VAL HG23 H 1 0.861 0.050 . 2 . . . . 108 VAL QG2 . 6888 1 700 . 1 1 117 117 VAL N N 15 122.024 0.100 . 1 . . . . 108 VAL N . 6888 1 701 . 1 1 118 118 ALA H H 1 8.541 0.004 . 1 . . . . 109 ALA H . 6888 1 702 . 1 1 118 118 ALA HA H 1 4.474 0.005 . 1 . . . . 109 ALA HA . 6888 1 703 . 1 1 118 118 ALA HB1 H 1 1.508 0.050 . 1 . . . . 109 ALA QB . 6888 1 704 . 1 1 118 118 ALA HB2 H 1 1.508 0.050 . 1 . . . . 109 ALA QB . 6888 1 705 . 1 1 118 118 ALA HB3 H 1 1.508 0.050 . 1 . . . . 109 ALA QB . 6888 1 706 . 1 1 118 118 ALA N N 15 130.506 0.100 . 1 . . . . 109 ALA N . 6888 1 707 . 1 1 119 119 ILE H H 1 7.741 0.005 . 1 . . . . 110 ILE H . 6888 1 708 . 1 1 119 119 ILE HA H 1 5.431 0.009 . 1 . . . . 110 ILE HA . 6888 1 709 . 1 1 119 119 ILE HB H 1 1.484 0.050 . 1 . . . . 110 ILE HB . 6888 1 710 . 1 1 119 119 ILE HG12 H 1 1.415 0.050 . 2 . . . . 110 ILE HG12 . 6888 1 711 . 1 1 119 119 ILE HG13 H 1 0.760 0.050 . 2 . . . . 110 ILE HG13 . 6888 1 712 . 1 1 119 119 ILE HG21 H 1 0.813 0.050 . 1 . . . . 110 ILE QG2 . 6888 1 713 . 1 1 119 119 ILE HG22 H 1 0.813 0.050 . 1 . . . . 110 ILE QG2 . 6888 1 714 . 1 1 119 119 ILE HG23 H 1 0.813 0.050 . 1 . . . . 110 ILE QG2 . 6888 1 715 . 1 1 119 119 ILE HD11 H 1 0.718 0.050 . 1 . . . . 110 ILE QD1 . 6888 1 716 . 1 1 119 119 ILE HD12 H 1 0.718 0.050 . 1 . . . . 110 ILE QD1 . 6888 1 717 . 1 1 119 119 ILE HD13 H 1 0.718 0.050 . 1 . . . . 110 ILE QD1 . 6888 1 718 . 1 1 119 119 ILE N N 15 112.515 0.100 . 1 . . . . 110 ILE N . 6888 1 719 . 1 1 120 120 SER H H 1 8.064 0.005 . 1 . . . . 111 SER H . 6888 1 720 . 1 1 120 120 SER HA H 1 5.059 0.006 . 1 . . . . 111 SER HA . 6888 1 721 . 1 1 120 120 SER HB2 H 1 3.905 0.008 . 1 . . . . 111 SER HB2 . 6888 1 722 . 1 1 120 120 SER HB3 H 1 3.905 0.008 . 1 . . . . 111 SER HB3 . 6888 1 723 . 1 1 120 120 SER N N 15 113.961 0.100 . 1 . . . . 111 SER N . 6888 1 724 . 1 1 121 121 PHE H H 1 9.065 0.004 . 1 . . . . 112 PHE H . 6888 1 725 . 1 1 121 121 PHE HA H 1 4.688 0.010 . 1 . . . . 112 PHE HA . 6888 1 726 . 1 1 121 121 PHE HB2 H 1 3.196 0.003 . 2 . . . . 112 PHE HB2 . 6888 1 727 . 1 1 121 121 PHE HB3 H 1 2.594 0.004 . 2 . . . . 112 PHE HB3 . 6888 1 728 . 1 1 121 121 PHE HD1 H 1 6.948 0.050 . 1 . . . . 112 PHE HD1 . 6888 1 729 . 1 1 121 121 PHE HD2 H 1 6.948 0.050 . 1 . . . . 112 PHE HD2 . 6888 1 730 . 1 1 121 121 PHE N N 15 121.383 0.100 . 1 . . . . 112 PHE N . 6888 1 731 . 1 1 122 122 ASN H H 1 8.386 0.011 . 1 . . . . 113 ASN H . 6888 1 732 . 1 1 122 122 ASN HA H 1 4.501 0.014 . 1 . . . . 113 ASN HA . 6888 1 733 . 1 1 122 122 ASN HB2 H 1 2.692 0.008 . 1 . . . . 113 ASN HB2 . 6888 1 734 . 1 1 122 122 ASN HB3 H 1 2.692 0.008 . 1 . . . . 113 ASN HB3 . 6888 1 735 . 1 1 122 122 ASN HD21 H 1 7.348 0.010 . 2 . . . . 113 ASN HD21 . 6888 1 736 . 1 1 122 122 ASN HD22 H 1 6.698 0.001 . 2 . . . . 113 ASN HD22 . 6888 1 737 . 1 1 122 122 ASN N N 15 124.596 0.100 . 1 . . . . 113 ASN N . 6888 1 738 . 1 1 122 122 ASN ND2 N 15 111.744 0.100 . 1 . . . . 113 ASN ND2 . 6888 1 stop_ save_