################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5801 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5801 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 VAL H H 1 8.311 0.000 . 1 . . . . . . . . 5801 1 2 . 1 1 1 1 VAL HA H 1 4.136 0.001 . 1 . . . . . . . . 5801 1 3 . 1 1 1 1 VAL HB H 1 2.047 0.001 . 1 . . . . . . . . 5801 1 4 . 1 1 1 1 VAL HG11 H 1 0.973 0.001 . 1 . . . . . . . . 5801 1 5 . 1 1 1 1 VAL HG12 H 1 0.973 0.001 . 1 . . . . . . . . 5801 1 6 . 1 1 1 1 VAL HG13 H 1 0.973 0.001 . 1 . . . . . . . . 5801 1 7 . 1 1 1 1 VAL HG21 H 1 0.973 0.001 . 1 . . . . . . . . 5801 1 8 . 1 1 1 1 VAL HG22 H 1 0.973 0.001 . 1 . . . . . . . . 5801 1 9 . 1 1 1 1 VAL HG23 H 1 0.973 0.001 . 1 . . . . . . . . 5801 1 10 . 1 1 1 1 VAL N N 15 121.039 0.002 . 1 . . . . . . . . 5801 1 11 . 1 1 2 2 VAL H H 1 8.301 0.005 . 1 . . . . . . . . 5801 1 12 . 1 1 2 2 VAL HA H 1 4.139 0.004 . 1 . . . . . . . . 5801 1 13 . 1 1 2 2 VAL HB H 1 2.048 0.002 . 1 . . . . . . . . 5801 1 14 . 1 1 2 2 VAL HG11 H 1 0.927 0.003 . 1 . . . . . . . . 5801 1 15 . 1 1 2 2 VAL HG12 H 1 0.927 0.003 . 1 . . . . . . . . 5801 1 16 . 1 1 2 2 VAL HG13 H 1 0.927 0.003 . 1 . . . . . . . . 5801 1 17 . 1 1 2 2 VAL HG21 H 1 0.927 0.003 . 1 . . . . . . . . 5801 1 18 . 1 1 2 2 VAL HG22 H 1 0.927 0.003 . 1 . . . . . . . . 5801 1 19 . 1 1 2 2 VAL HG23 H 1 0.927 0.003 . 1 . . . . . . . . 5801 1 20 . 1 1 2 2 VAL N N 15 124.902 0.006 . 1 . . . . . . . . 5801 1 21 . 1 1 3 3 SER H H 1 8.370 0.000 . 1 . . . . . . . . 5801 1 22 . 1 1 3 3 SER HA H 1 4.419 0.001 . 1 . . . . . . . . 5801 1 23 . 1 1 3 3 SER HB2 H 1 3.774 0.001 . 2 . . . . . . . . 5801 1 24 . 1 1 3 3 SER HB3 H 1 3.727 0.002 . 2 . . . . . . . . 5801 1 25 . 1 1 3 3 SER N N 15 119.847 0.016 . 1 . . . . . . . . 5801 1 26 . 1 1 4 4 HIS H H 1 8.481 0.000 . 1 . . . . . . . . 5801 1 27 . 1 1 4 4 HIS HA H 1 4.442 0.001 . 1 . . . . . . . . 5801 1 28 . 1 1 4 4 HIS HB2 H 1 3.777 0.001 . 2 . . . . . . . . 5801 1 29 . 1 1 4 4 HIS HB3 H 1 3.731 0.001 . 2 . . . . . . . . 5801 1 30 . 1 1 4 4 HIS HD2 H 1 8.385 0.001 . 2 . . . . . . . . 5801 1 31 . 1 1 4 4 HIS N N 15 120.296 0.013 . 1 . . . . . . . . 5801 1 32 . 1 1 5 5 PHE H H 1 8.238 0.000 . 1 . . . . . . . . 5801 1 33 . 1 1 5 5 PHE HA H 1 4.773 0.005 . 1 . . . . . . . . 5801 1 34 . 1 1 5 5 PHE HB2 H 1 3.162 0.002 . 2 . . . . . . . . 5801 1 35 . 1 1 5 5 PHE HB3 H 1 3.009 0.002 . 2 . . . . . . . . 5801 1 36 . 1 1 5 5 PHE HD1 H 1 7.235 0.001 . 1 . . . . . . . . 5801 1 37 . 1 1 5 5 PHE HD2 H 1 7.235 0.001 . 1 . . . . . . . . 5801 1 38 . 1 1 5 5 PHE HE1 H 1 7.366 0.002 . 1 . . . . . . . . 5801 1 39 . 1 1 5 5 PHE HE2 H 1 7.366 0.002 . 1 . . . . . . . . 5801 1 40 . 1 1 5 5 PHE N N 15 121.109 0.017 . 1 . . . . . . . . 5801 1 41 . 1 1 6 6 ASN H H 1 8.649 0.012 . 1 . . . . . . . . 5801 1 42 . 1 1 6 6 ASN HA H 1 4.931 0.003 . 1 . . . . . . . . 5801 1 43 . 1 1 6 6 ASN HB2 H 1 3.000 0.002 . 2 . . . . . . . . 5801 1 44 . 1 1 6 6 ASN HB3 H 1 2.843 0.000 . 2 . . . . . . . . 5801 1 45 . 1 1 6 6 ASN HD21 H 1 6.991 0.000 . 2 . . . . . . . . 5801 1 46 . 1 1 6 6 ASN HD22 H 1 7.648 0.000 . 2 . . . . . . . . 5801 1 47 . 1 1 6 6 ASN N N 15 119.595 0.000 . 1 . . . . . . . . 5801 1 48 . 1 1 7 7 ASP H H 1 8.277 0.004 . 1 . . . . . . . . 5801 1 49 . 1 1 7 7 ASP HA H 1 4.765 0.002 . 1 . . . . . . . . 5801 1 50 . 1 1 7 7 ASP HB2 H 1 2.810 0.003 . 2 . . . . . . . . 5801 1 51 . 1 1 7 7 ASP HB3 H 1 2.656 0.003 . 2 . . . . . . . . 5801 1 52 . 1 1 7 7 ASP N N 15 120.406 0.013 . 1 . . . . . . . . 5801 1 53 . 1 1 8 8 CYS H H 1 8.594 0.000 . 1 . . . . . . . . 5801 1 54 . 1 1 8 8 CYS HA H 1 4.432 0.001 . 1 . . . . . . . . 5801 1 55 . 1 1 8 8 CYS HB2 H 1 3.157 0.002 . 2 . . . . . . . . 5801 1 56 . 1 1 8 8 CYS HB3 H 1 3.003 0.002 . 2 . . . . . . . . 5801 1 57 . 1 1 8 8 CYS N N 15 118.712 0.000 . 1 . . . . . . . . 5801 1 58 . 1 1 9 9 PRO HA H 1 4.469 0.005 . 1 . . . . . . . . 5801 1 59 . 1 1 9 9 PRO HB2 H 1 2.198 0.003 . 2 . . . . . . . . 5801 1 60 . 1 1 9 9 PRO HB3 H 1 1.959 0.003 . 2 . . . . . . . . 5801 1 61 . 1 1 9 9 PRO HG2 H 1 1.712 0.003 . 1 . . . . . . . . 5801 1 62 . 1 1 9 9 PRO HG3 H 1 1.712 0.003 . 1 . . . . . . . . 5801 1 63 . 1 1 9 9 PRO HD2 H 1 3.258 0.001 . 2 . . . . . . . . 5801 1 64 . 1 1 9 9 PRO HD3 H 1 2.887 0.001 . 2 . . . . . . . . 5801 1 65 . 1 1 10 10 LEU H H 1 8.363 0.000 . 1 . . . . . . . . 5801 1 66 . 1 1 10 10 LEU HA H 1 4.125 0.001 . 1 . . . . . . . . 5801 1 67 . 1 1 10 10 LEU HB2 H 1 1.633 0.002 . 1 . . . . . . . . 5801 1 68 . 1 1 10 10 LEU HB3 H 1 1.633 0.002 . 1 . . . . . . . . 5801 1 69 . 1 1 10 10 LEU HD11 H 1 0.902 0.003 . 1 . . . . . . . . 5801 1 70 . 1 1 10 10 LEU HD12 H 1 0.902 0.003 . 1 . . . . . . . . 5801 1 71 . 1 1 10 10 LEU HD13 H 1 0.902 0.003 . 1 . . . . . . . . 5801 1 72 . 1 1 10 10 LEU HD21 H 1 0.902 0.003 . 1 . . . . . . . . 5801 1 73 . 1 1 10 10 LEU HD22 H 1 0.902 0.003 . 1 . . . . . . . . 5801 1 74 . 1 1 10 10 LEU HD23 H 1 0.902 0.003 . 1 . . . . . . . . 5801 1 75 . 1 1 10 10 LEU N N 15 122.888 0.001 . 1 . . . . . . . . 5801 1 76 . 1 1 11 11 SER H H 1 8.131 0.000 . 1 . . . . . . . . 5801 1 77 . 1 1 11 11 SER HA H 1 4.204 0.001 . 1 . . . . . . . . 5801 1 78 . 1 1 11 11 SER HB2 H 1 3.963 0.002 . 2 . . . . . . . . 5801 1 79 . 1 1 11 11 SER HB3 H 1 3.922 0.001 . 2 . . . . . . . . 5801 1 80 . 1 1 11 11 SER N N 15 113.326 0.006 . 1 . . . . . . . . 5801 1 81 . 1 1 12 12 HIS H H 1 8.429 0.000 . 1 . . . . . . . . 5801 1 82 . 1 1 12 12 HIS HA H 1 4.776 0.000 . 1 . . . . . . . . 5801 1 83 . 1 1 12 12 HIS HB2 H 1 3.089 0.003 . 1 . . . . . . . . 5801 1 84 . 1 1 12 12 HIS HB3 H 1 3.089 0.003 . 1 . . . . . . . . 5801 1 85 . 1 1 12 12 HIS N N 15 120.552 0.004 . 1 . . . . . . . . 5801 1 86 . 1 1 13 13 ASP H H 1 8.019 0.000 . 1 . . . . . . . . 5801 1 87 . 1 1 13 13 ASP HA H 1 4.542 0.000 . 1 . . . . . . . . 5801 1 88 . 1 1 13 13 ASP HB2 H 1 2.748 0.002 . 2 . . . . . . . . 5801 1 89 . 1 1 13 13 ASP HB3 H 1 2.671 0.006 . 2 . . . . . . . . 5801 1 90 . 1 1 13 13 ASP N N 15 122.639 0.013 . 1 . . . . . . . . 5801 1 91 . 1 1 14 14 GLY H H 1 8.561 0.000 . 1 . . . . . . . . 5801 1 92 . 1 1 14 14 GLY HA2 H 1 3.901 0.000 . 1 . . . . . . . . 5801 1 93 . 1 1 14 14 GLY HA3 H 1 3.901 0.000 . 1 . . . . . . . . 5801 1 94 . 1 1 14 14 GLY N N 15 111.497 0.018 . 1 . . . . . . . . 5801 1 95 . 1 1 15 15 TYR H H 1 7.814 0.000 . 1 . . . . . . . . 5801 1 96 . 1 1 15 15 TYR HA H 1 4.061 0.004 . 1 . . . . . . . . 5801 1 97 . 1 1 15 15 TYR HB2 H 1 3.059 0.001 . 2 . . . . . . . . 5801 1 98 . 1 1 15 15 TYR HB3 H 1 2.905 0.002 . 2 . . . . . . . . 5801 1 99 . 1 1 15 15 TYR HD1 H 1 7.036 0.004 . 1 . . . . . . . . 5801 1 100 . 1 1 15 15 TYR HD2 H 1 7.036 0.004 . 1 . . . . . . . . 5801 1 101 . 1 1 15 15 TYR HE1 H 1 6.753 0.000 . 1 . . . . . . . . 5801 1 102 . 1 1 15 15 TYR HE2 H 1 6.753 0.000 . 1 . . . . . . . . 5801 1 103 . 1 1 15 15 TYR N N 15 121.207 0.009 . 1 . . . . . . . . 5801 1 104 . 1 1 16 16 CYS H H 1 8.652 0.000 . 1 . . . . . . . . 5801 1 105 . 1 1 16 16 CYS HA H 1 4.370 0.003 . 1 . . . . . . . . 5801 1 106 . 1 1 16 16 CYS HB2 H 1 2.669 0.004 . 2 . . . . . . . . 5801 1 107 . 1 1 16 16 CYS HB3 H 1 2.394 0.003 . 2 . . . . . . . . 5801 1 108 . 1 1 16 16 CYS N N 15 115.013 0.006 . 1 . . . . . . . . 5801 1 109 . 1 1 17 17 LEU H H 1 8.075 0.000 . 1 . . . . . . . . 5801 1 110 . 1 1 17 17 LEU HA H 1 4.069 0.000 . 1 . . . . . . . . 5801 1 111 . 1 1 17 17 LEU HB2 H 1 1.562 0.002 . 2 . . . . . . . . 5801 1 112 . 1 1 17 17 LEU HB3 H 1 1.490 0.002 . 2 . . . . . . . . 5801 1 113 . 1 1 17 17 LEU HD11 H 1 0.737 0.002 . 2 . . . . . . . . 5801 1 114 . 1 1 17 17 LEU HD12 H 1 0.737 0.002 . 2 . . . . . . . . 5801 1 115 . 1 1 17 17 LEU HD13 H 1 0.737 0.002 . 2 . . . . . . . . 5801 1 116 . 1 1 17 17 LEU HD21 H 1 0.657 0.005 . 2 . . . . . . . . 5801 1 117 . 1 1 17 17 LEU HD22 H 1 0.657 0.005 . 2 . . . . . . . . 5801 1 118 . 1 1 17 17 LEU HD23 H 1 0.657 0.005 . 2 . . . . . . . . 5801 1 119 . 1 1 17 17 LEU N N 15 123.756 0.017 . 1 . . . . . . . . 5801 1 120 . 1 1 18 18 HIS H H 1 8.670 0.000 . 1 . . . . . . . . 5801 1 121 . 1 1 18 18 HIS HA H 1 3.904 0.002 . 1 . . . . . . . . 5801 1 122 . 1 1 18 18 HIS HB2 H 1 2.386 0.002 . 2 . . . . . . . . 5801 1 123 . 1 1 18 18 HIS HB3 H 1 2.245 0.001 . 2 . . . . . . . . 5801 1 124 . 1 1 18 18 HIS N N 15 114.140 0.009 . 1 . . . . . . . . 5801 1 125 . 1 1 19 19 ASP H H 1 8.862 0.000 . 1 . . . . . . . . 5801 1 126 . 1 1 19 19 ASP HA H 1 4.253 0.002 . 1 . . . . . . . . 5801 1 127 . 1 1 19 19 ASP HB2 H 1 2.960 0.002 . 1 . . . . . . . . 5801 1 128 . 1 1 19 19 ASP HB3 H 1 2.960 0.002 . 1 . . . . . . . . 5801 1 129 . 1 1 19 19 ASP N N 15 113.571 0.001 . 1 . . . . . . . . 5801 1 130 . 1 1 20 20 GLY H H 1 7.285 0.000 . 1 . . . . . . . . 5801 1 131 . 1 1 20 20 GLY HA2 H 1 4.338 0.005 . 2 . . . . . . . . 5801 1 132 . 1 1 20 20 GLY HA3 H 1 3.432 0.002 . 2 . . . . . . . . 5801 1 133 . 1 1 20 20 GLY N N 15 124.896 0.000 . 1 . . . . . . . . 5801 1 134 . 1 1 21 21 VAL H H 1 8.132 0.000 . 1 . . . . . . . . 5801 1 135 . 1 1 21 21 VAL HA H 1 4.336 0.001 . 1 . . . . . . . . 5801 1 136 . 1 1 21 21 VAL HB H 1 2.059 0.004 . 1 . . . . . . . . 5801 1 137 . 1 1 21 21 VAL HG11 H 1 1.060 0.003 . 2 . . . . . . . . 5801 1 138 . 1 1 21 21 VAL HG12 H 1 1.060 0.003 . 2 . . . . . . . . 5801 1 139 . 1 1 21 21 VAL HG13 H 1 1.060 0.003 . 2 . . . . . . . . 5801 1 140 . 1 1 21 21 VAL HG21 H 1 1.030 0.001 . 2 . . . . . . . . 5801 1 141 . 1 1 21 21 VAL HG22 H 1 1.030 0.001 . 2 . . . . . . . . 5801 1 142 . 1 1 21 21 VAL HG23 H 1 1.030 0.001 . 2 . . . . . . . . 5801 1 143 . 1 1 21 21 VAL N N 15 120.079 0.003 . 1 . . . . . . . . 5801 1 144 . 1 1 22 22 CYS H H 1 8.992 0.000 . 1 . . . . . . . . 5801 1 145 . 1 1 22 22 CYS HA H 1 5.116 0.002 . 1 . . . . . . . . 5801 1 146 . 1 1 22 22 CYS HB2 H 1 3.332 0.001 . 2 . . . . . . . . 5801 1 147 . 1 1 22 22 CYS HB3 H 1 3.298 0.002 . 2 . . . . . . . . 5801 1 148 . 1 1 22 22 CYS N N 15 129.150 0.006 . 1 . . . . . . . . 5801 1 149 . 1 1 23 23 MET H H 1 9.400 0.000 . 1 . . . . . . . . 5801 1 150 . 1 1 23 23 MET HA H 1 4.962 0.000 . 1 . . . . . . . . 5801 1 151 . 1 1 23 23 MET HB2 H 1 1.981 0.001 . 1 . . . . . . . . 5801 1 152 . 1 1 23 23 MET HB3 H 1 1.981 0.001 . 1 . . . . . . . . 5801 1 153 . 1 1 23 23 MET HG2 H 1 2.395 0.003 . 1 . . . . . . . . 5801 1 154 . 1 1 23 23 MET HG3 H 1 2.395 0.003 . 1 . . . . . . . . 5801 1 155 . 1 1 23 23 MET N N 15 127.796 0.014 . 1 . . . . . . . . 5801 1 156 . 1 1 24 24 TYR H H 1 8.795 0.000 . 1 . . . . . . . . 5801 1 157 . 1 1 24 24 TYR HA H 1 4.655 0.001 . 1 . . . . . . . . 5801 1 158 . 1 1 24 24 TYR HB2 H 1 2.665 0.003 . 1 . . . . . . . . 5801 1 159 . 1 1 24 24 TYR HB3 H 1 2.665 0.003 . 1 . . . . . . . . 5801 1 160 . 1 1 24 24 TYR HD1 H 1 6.208 0.001 . 1 . . . . . . . . 5801 1 161 . 1 1 24 24 TYR HD2 H 1 6.208 0.001 . 1 . . . . . . . . 5801 1 162 . 1 1 24 24 TYR HE1 H 1 6.411 0.002 . 1 . . . . . . . . 5801 1 163 . 1 1 24 24 TYR HE2 H 1 6.411 0.002 . 1 . . . . . . . . 5801 1 164 . 1 1 24 24 TYR N N 15 123.134 0.007 . 1 . . . . . . . . 5801 1 165 . 1 1 25 25 ILE H H 1 8.493 0.000 . 1 . . . . . . . . 5801 1 166 . 1 1 25 25 ILE HA H 1 4.050 0.002 . 1 . . . . . . . . 5801 1 167 . 1 1 25 25 ILE HB H 1 1.756 0.002 . 1 . . . . . . . . 5801 1 168 . 1 1 25 25 ILE HG12 H 1 1.383 0.003 . 2 . . . . . . . . 5801 1 169 . 1 1 25 25 ILE HG13 H 1 1.034 0.002 . 2 . . . . . . . . 5801 1 170 . 1 1 25 25 ILE HG21 H 1 0.827 0.001 . 1 . . . . . . . . 5801 1 171 . 1 1 25 25 ILE HG22 H 1 0.827 0.001 . 1 . . . . . . . . 5801 1 172 . 1 1 25 25 ILE HG23 H 1 0.827 0.001 . 1 . . . . . . . . 5801 1 173 . 1 1 25 25 ILE N N 15 129.316 0.005 . 1 . . . . . . . . 5801 1 174 . 1 1 26 26 GLU H H 1 8.385 0.000 . 1 . . . . . . . . 5801 1 175 . 1 1 26 26 GLU HA H 1 3.376 0.002 . 1 . . . . . . . . 5801 1 176 . 1 1 26 26 GLU HB2 H 1 2.012 0.001 . 2 . . . . . . . . 5801 1 177 . 1 1 26 26 GLU HB3 H 1 1.971 0.002 . 2 . . . . . . . . 5801 1 178 . 1 1 26 26 GLU HG2 H 1 2.370 0.003 . 2 . . . . . . . . 5801 1 179 . 1 1 26 26 GLU HG3 H 1 2.259 0.003 . 2 . . . . . . . . 5801 1 180 . 1 1 26 26 GLU N N 15 129.565 0.017 . 1 . . . . . . . . 5801 1 181 . 1 1 27 27 ALA H H 1 8.818 0.000 . 1 . . . . . . . . 5801 1 182 . 1 1 27 27 ALA HA H 1 4.065 0.003 . 1 . . . . . . . . 5801 1 183 . 1 1 27 27 ALA HB1 H 1 1.361 0.002 . 1 . . . . . . . . 5801 1 184 . 1 1 27 27 ALA HB2 H 1 1.361 0.002 . 1 . . . . . . . . 5801 1 185 . 1 1 27 27 ALA HB3 H 1 1.361 0.002 . 1 . . . . . . . . 5801 1 186 . 1 1 27 27 ALA N N 15 119.034 0.001 . 1 . . . . . . . . 5801 1 187 . 1 1 28 28 LEU H H 1 6.522 0.000 . 1 . . . . . . . . 5801 1 188 . 1 1 28 28 LEU HA H 1 4.456 0.000 . 1 . . . . . . . . 5801 1 189 . 1 1 28 28 LEU HB2 H 1 1.597 0.003 . 2 . . . . . . . . 5801 1 190 . 1 1 28 28 LEU HB3 H 1 1.257 0.002 . 2 . . . . . . . . 5801 1 191 . 1 1 28 28 LEU HG H 1 1.478 0.004 . 1 . . . . . . . . 5801 1 192 . 1 1 28 28 LEU HD11 H 1 0.877 0.003 . 2 . . . . . . . . 5801 1 193 . 1 1 28 28 LEU HD12 H 1 0.877 0.003 . 2 . . . . . . . . 5801 1 194 . 1 1 28 28 LEU HD13 H 1 0.877 0.003 . 2 . . . . . . . . 5801 1 195 . 1 1 28 28 LEU HD21 H 1 0.816 0.003 . 2 . . . . . . . . 5801 1 196 . 1 1 28 28 LEU HD22 H 1 0.816 0.003 . 2 . . . . . . . . 5801 1 197 . 1 1 28 28 LEU HD23 H 1 0.816 0.003 . 2 . . . . . . . . 5801 1 198 . 1 1 28 28 LEU N N 15 112.296 0.016 . 1 . . . . . . . . 5801 1 199 . 1 1 29 29 ASP H H 1 7.840 0.000 . 1 . . . . . . . . 5801 1 200 . 1 1 29 29 ASP HA H 1 4.013 0.002 . 1 . . . . . . . . 5801 1 201 . 1 1 29 29 ASP HB2 H 1 3.175 0.002 . 2 . . . . . . . . 5801 1 202 . 1 1 29 29 ASP HB3 H 1 2.433 0.001 . 2 . . . . . . . . 5801 1 203 . 1 1 29 29 ASP N N 15 120.321 0.005 . 1 . . . . . . . . 5801 1 204 . 1 1 30 30 LYS H H 1 6.832 0.000 . 1 . . . . . . . . 5801 1 205 . 1 1 30 30 LYS HA H 1 4.727 0.001 . 1 . . . . . . . . 5801 1 206 . 1 1 30 30 LYS HB2 H 1 1.706 0.002 . 1 . . . . . . . . 5801 1 207 . 1 1 30 30 LYS HB3 H 1 1.706 0.002 . 1 . . . . . . . . 5801 1 208 . 1 1 30 30 LYS HG2 H 1 1.309 0.002 . 1 . . . . . . . . 5801 1 209 . 1 1 30 30 LYS HG3 H 1 1.309 0.002 . 1 . . . . . . . . 5801 1 210 . 1 1 30 30 LYS HD2 H 1 1.590 0.002 . 1 . . . . . . . . 5801 1 211 . 1 1 30 30 LYS HD3 H 1 1.590 0.002 . 1 . . . . . . . . 5801 1 212 . 1 1 30 30 LYS HE2 H 1 3.039 0.001 . 2 . . . . . . . . 5801 1 213 . 1 1 30 30 LYS HE3 H 1 2.999 0.004 . 2 . . . . . . . . 5801 1 214 . 1 1 30 30 LYS N N 15 114.698 0.005 . 1 . . . . . . . . 5801 1 215 . 1 1 31 31 TYR H H 1 8.578 0.000 . 1 . . . . . . . . 5801 1 216 . 1 1 31 31 TYR HA H 1 4.884 0.800 . 1 . . . . . . . . 5801 1 217 . 1 1 31 31 TYR HB2 H 1 2.742 0.003 . 2 . . . . . . . . 5801 1 218 . 1 1 31 31 TYR HB3 H 1 2.619 0.003 . 2 . . . . . . . . 5801 1 219 . 1 1 31 31 TYR HD1 H 1 7.002 0.002 . 1 . . . . . . . . 5801 1 220 . 1 1 31 31 TYR HD2 H 1 7.002 0.002 . 1 . . . . . . . . 5801 1 221 . 1 1 31 31 TYR HE1 H 1 6.432 0.002 . 1 . . . . . . . . 5801 1 222 . 1 1 31 31 TYR HE2 H 1 6.432 0.002 . 1 . . . . . . . . 5801 1 223 . 1 1 31 31 TYR N N 15 121.609 0.013 . 1 . . . . . . . . 5801 1 224 . 1 1 32 32 ALA H H 1 9.357 0.003 . 1 . . . . . . . . 5801 1 225 . 1 1 32 32 ALA HA H 1 4.955 0.002 . 1 . . . . . . . . 5801 1 226 . 1 1 32 32 ALA HB1 H 1 1.424 0.002 . 1 . . . . . . . . 5801 1 227 . 1 1 32 32 ALA HB2 H 1 1.424 0.002 . 1 . . . . . . . . 5801 1 228 . 1 1 32 32 ALA HB3 H 1 1.424 0.002 . 1 . . . . . . . . 5801 1 229 . 1 1 32 32 ALA N N 15 125.707 0.015 . 1 . . . . . . . . 5801 1 230 . 1 1 33 33 CYS H H 1 8.901 0.000 . 1 . . . . . . . . 5801 1 231 . 1 1 33 33 CYS HA H 1 5.360 0.000 . 1 . . . . . . . . 5801 1 232 . 1 1 33 33 CYS HB2 H 1 2.850 0.001 . 2 . . . . . . . . 5801 1 233 . 1 1 33 33 CYS HB3 H 1 2.623 0.003 . 2 . . . . . . . . 5801 1 234 . 1 1 33 33 CYS N N 15 115.583 0.003 . 1 . . . . . . . . 5801 1 235 . 1 1 34 34 ASN H H 1 9.543 0.000 . 1 . . . . . . . . 5801 1 236 . 1 1 34 34 ASN HA H 1 5.088 0.000 . 1 . . . . . . . . 5801 1 237 . 1 1 34 34 ASN HB2 H 1 3.023 0.001 . 2 . . . . . . . . 5801 1 238 . 1 1 34 34 ASN HB3 H 1 2.757 0.002 . 2 . . . . . . . . 5801 1 239 . 1 1 34 34 ASN HD21 H 1 6.845 0.000 . 2 . . . . . . . . 5801 1 240 . 1 1 34 34 ASN HD22 H 1 7.307 0.000 . 2 . . . . . . . . 5801 1 241 . 1 1 34 34 ASN N N 15 124.503 0.013 . 1 . . . . . . . . 5801 1 242 . 1 1 34 34 ASN ND2 N 15 111.164 0.003 . 1 . . . . . . . . 5801 1 243 . 1 1 35 35 CYS H H 1 8.946 0.000 . 1 . . . . . . . . 5801 1 244 . 1 1 35 35 CYS HA H 1 4.795 0.000 . 1 . . . . . . . . 5801 1 245 . 1 1 35 35 CYS HB2 H 1 3.349 0.001 . 2 . . . . . . . . 5801 1 246 . 1 1 35 35 CYS HB3 H 1 2.758 0.002 . 2 . . . . . . . . 5801 1 247 . 1 1 35 35 CYS N N 15 124.808 0.010 . 1 . . . . . . . . 5801 1 248 . 1 1 36 36 VAL H H 1 8.732 0.000 . 1 . . . . . . . . 5801 1 249 . 1 1 36 36 VAL HA H 1 4.156 0.003 . 1 . . . . . . . . 5801 1 250 . 1 1 36 36 VAL HB H 1 2.231 0.001 . 1 . . . . . . . . 5801 1 251 . 1 1 36 36 VAL HG11 H 1 1.181 0.001 . 2 . . . . . . . . 5801 1 252 . 1 1 36 36 VAL HG12 H 1 1.181 0.001 . 2 . . . . . . . . 5801 1 253 . 1 1 36 36 VAL HG13 H 1 1.181 0.001 . 2 . . . . . . . . 5801 1 254 . 1 1 36 36 VAL HG21 H 1 1.124 0.001 . 2 . . . . . . . . 5801 1 255 . 1 1 36 36 VAL HG22 H 1 1.124 0.001 . 2 . . . . . . . . 5801 1 256 . 1 1 36 36 VAL HG23 H 1 1.124 0.001 . 2 . . . . . . . . 5801 1 257 . 1 1 36 36 VAL N N 15 121.763 0.001 . 1 . . . . . . . . 5801 1 258 . 1 1 37 37 VAL H H 1 7.888 0.000 . 1 . . . . . . . . 5801 1 259 . 1 1 37 37 VAL HA H 1 3.608 0.003 . 1 . . . . . . . . 5801 1 260 . 1 1 37 37 VAL HB H 1 1.721 0.004 . 1 . . . . . . . . 5801 1 261 . 1 1 37 37 VAL HG11 H 1 0.824 0.002 . 2 . . . . . . . . 5801 1 262 . 1 1 37 37 VAL HG12 H 1 0.824 0.002 . 2 . . . . . . . . 5801 1 263 . 1 1 37 37 VAL HG13 H 1 0.824 0.002 . 2 . . . . . . . . 5801 1 264 . 1 1 37 37 VAL HG21 H 1 0.614 0.002 . 2 . . . . . . . . 5801 1 265 . 1 1 37 37 VAL HG22 H 1 0.614 0.002 . 2 . . . . . . . . 5801 1 266 . 1 1 37 37 VAL HG23 H 1 0.614 0.002 . 2 . . . . . . . . 5801 1 267 . 1 1 37 37 VAL N N 15 121.924 0.000 . 1 . . . . . . . . 5801 1 268 . 1 1 38 38 GLY H H 1 8.480 0.000 . 1 . . . . . . . . 5801 1 269 . 1 1 38 38 GLY HA2 H 1 4.090 0.004 . 2 . . . . . . . . 5801 1 270 . 1 1 38 38 GLY HA3 H 1 3.165 0.003 . 2 . . . . . . . . 5801 1 271 . 1 1 38 38 GLY N N 15 112.775 0.013 . 1 . . . . . . . . 5801 1 272 . 1 1 39 39 TYR H H 1 8.267 0.000 . 1 . . . . . . . . 5801 1 273 . 1 1 39 39 TYR HA H 1 5.455 0.003 . 1 . . . . . . . . 5801 1 274 . 1 1 39 39 TYR HB2 H 1 2.995 0.029 . 2 . . . . . . . . 5801 1 275 . 1 1 39 39 TYR HB3 H 1 2.886 0.003 . 2 . . . . . . . . 5801 1 276 . 1 1 39 39 TYR HD1 H 1 6.748 0.000 . 1 . . . . . . . . 5801 1 277 . 1 1 39 39 TYR HD2 H 1 6.748 0.000 . 1 . . . . . . . . 5801 1 278 . 1 1 39 39 TYR HE1 H 1 6.285 0.003 . 1 . . . . . . . . 5801 1 279 . 1 1 39 39 TYR HE2 H 1 6.285 0.003 . 1 . . . . . . . . 5801 1 280 . 1 1 39 39 TYR N N 15 121.763 0.001 . 1 . . . . . . . . 5801 1 281 . 1 1 40 40 ILE H H 1 9.312 0.001 . 1 . . . . . . . . 5801 1 282 . 1 1 40 40 ILE HA H 1 4.888 0.000 . 1 . . . . . . . . 5801 1 283 . 1 1 40 40 ILE HB H 1 2.104 0.001 . 1 . . . . . . . . 5801 1 284 . 1 1 40 40 ILE HG12 H 1 0.970 0.000 . 2 . . . . . . . . 5801 1 285 . 1 1 40 40 ILE HG13 H 1 0.924 0.002 . 2 . . . . . . . . 5801 1 286 . 1 1 40 40 ILE HG21 H 1 1.456 0.000 . 1 . . . . . . . . 5801 1 287 . 1 1 40 40 ILE HG22 H 1 1.456 0.000 . 1 . . . . . . . . 5801 1 288 . 1 1 40 40 ILE HG23 H 1 1.456 0.000 . 1 . . . . . . . . 5801 1 289 . 1 1 40 40 ILE N N 15 116.301 0.004 . 1 . . . . . . . . 5801 1 290 . 1 1 41 41 GLY H H 1 8.074 0.000 . 1 . . . . . . . . 5801 1 291 . 1 1 41 41 GLY HA2 H 1 5.008 0.001 . 2 . . . . . . . . 5801 1 292 . 1 1 41 41 GLY HA3 H 1 4.005 0.003 . 2 . . . . . . . . 5801 1 293 . 1 1 41 41 GLY N N 15 127.707 0.000 . 1 . . . . . . . . 5801 1 294 . 1 1 42 42 GLU H H 1 9.490 0.000 . 1 . . . . . . . . 5801 1 295 . 1 1 42 42 GLU HA H 1 4.235 0.000 . 1 . . . . . . . . 5801 1 296 . 1 1 42 42 GLU HB2 H 1 2.248 0.003 . 1 . . . . . . . . 5801 1 297 . 1 1 42 42 GLU HB3 H 1 2.248 0.003 . 1 . . . . . . . . 5801 1 298 . 1 1 42 42 GLU HG2 H 1 2.599 0.002 . 2 . . . . . . . . 5801 1 299 . 1 1 42 42 GLU HG3 H 1 2.451 0.003 . 2 . . . . . . . . 5801 1 300 . 1 1 42 42 GLU N N 15 123.772 0.001 . 1 . . . . . . . . 5801 1 301 . 1 1 43 43 ARG H H 1 8.495 0.000 . 1 . . . . . . . . 5801 1 302 . 1 1 43 43 ARG HA H 1 4.856 0.003 . 1 . . . . . . . . 5801 1 303 . 1 1 43 43 ARG HB2 H 1 2.263 0.000 . 1 . . . . . . . . 5801 1 304 . 1 1 43 43 ARG HB3 H 1 2.263 0.000 . 1 . . . . . . . . 5801 1 305 . 1 1 43 43 ARG HG2 H 1 1.315 0.000 . 2 . . . . . . . . 5801 1 306 . 1 1 43 43 ARG HG3 H 1 0.957 0.002 . 2 . . . . . . . . 5801 1 307 . 1 1 43 43 ARG HD2 H 1 2.882 0.000 . 2 . . . . . . . . 5801 1 308 . 1 1 43 43 ARG HD3 H 1 2.788 0.000 . 2 . . . . . . . . 5801 1 309 . 1 1 43 43 ARG HE H 1 7.164 0.006 . 1 . . . . . . . . 5801 1 310 . 1 1 43 43 ARG N N 15 114.790 0.011 . 1 . . . . . . . . 5801 1 311 . 1 1 44 44 CYS H H 1 7.828 0.000 . 1 . . . . . . . . 5801 1 312 . 1 1 44 44 CYS HA H 1 4.018 0.003 . 1 . . . . . . . . 5801 1 313 . 1 1 44 44 CYS HB2 H 1 3.511 0.002 . 2 . . . . . . . . 5801 1 314 . 1 1 44 44 CYS HB3 H 1 3.167 0.003 . 2 . . . . . . . . 5801 1 315 . 1 1 44 44 CYS N N 15 112.299 0.015 . 1 . . . . . . . . 5801 1 316 . 1 1 45 45 GLN H H 1 9.769 0.002 . 1 . . . . . . . . 5801 1 317 . 1 1 45 45 GLN HA H 1 4.110 0.000 . 1 . . . . . . . . 5801 1 318 . 1 1 45 45 GLN HB2 H 1 1.798 0.002 . 2 . . . . . . . . 5801 1 319 . 1 1 45 45 GLN HB3 H 1 1.459 0.001 . 2 . . . . . . . . 5801 1 320 . 1 1 45 45 GLN HG2 H 1 1.925 0.002 . 1 . . . . . . . . 5801 1 321 . 1 1 45 45 GLN HG3 H 1 1.925 0.002 . 1 . . . . . . . . 5801 1 322 . 1 1 45 45 GLN HE21 H 1 6.989 0.001 . 2 . . . . . . . . 5801 1 323 . 1 1 45 45 GLN HE22 H 1 7.374 0.001 . 2 . . . . . . . . 5801 1 324 . 1 1 45 45 GLN N N 15 117.186 0.000 . 1 . . . . . . . . 5801 1 325 . 1 1 46 46 TYR H H 1 8.778 0.000 . 1 . . . . . . . . 5801 1 326 . 1 1 46 46 TYR HA H 1 5.242 0.002 . 1 . . . . . . . . 5801 1 327 . 1 1 46 46 TYR HB2 H 1 3.185 0.002 . 2 . . . . . . . . 5801 1 328 . 1 1 46 46 TYR HB3 H 1 2.707 0.001 . 2 . . . . . . . . 5801 1 329 . 1 1 46 46 TYR HD1 H 1 7.120 0.000 . 1 . . . . . . . . 5801 1 330 . 1 1 46 46 TYR HD2 H 1 7.120 0.000 . 1 . . . . . . . . 5801 1 331 . 1 1 46 46 TYR HE1 H 1 6.942 0.000 . 1 . . . . . . . . 5801 1 332 . 1 1 46 46 TYR HE2 H 1 6.942 0.000 . 1 . . . . . . . . 5801 1 333 . 1 1 46 46 TYR N N 15 122.244 0.005 . 1 . . . . . . . . 5801 1 334 . 1 1 47 47 ARG H H 1 8.765 0.000 . 1 . . . . . . . . 5801 1 335 . 1 1 47 47 ARG HA H 1 4.302 0.001 . 1 . . . . . . . . 5801 1 336 . 1 1 47 47 ARG HB2 H 1 1.594 0.001 . 2 . . . . . . . . 5801 1 337 . 1 1 47 47 ARG HB3 H 1 1.489 0.003 . 2 . . . . . . . . 5801 1 338 . 1 1 47 47 ARG HG2 H 1 1.173 0.002 . 1 . . . . . . . . 5801 1 339 . 1 1 47 47 ARG HG3 H 1 1.173 0.002 . 1 . . . . . . . . 5801 1 340 . 1 1 47 47 ARG HD2 H 1 2.565 0.001 . 2 . . . . . . . . 5801 1 341 . 1 1 47 47 ARG HD3 H 1 2.543 0.000 . 2 . . . . . . . . 5801 1 342 . 1 1 47 47 ARG N N 15 121.539 0.018 . 1 . . . . . . . . 5801 1 343 . 1 1 48 48 ASP H H 1 8.296 0.000 . 1 . . . . . . . . 5801 1 344 . 1 1 48 48 ASP HA H 1 4.576 0.001 . 1 . . . . . . . . 5801 1 345 . 1 1 48 48 ASP HB2 H 1 2.712 0.002 . 2 . . . . . . . . 5801 1 346 . 1 1 48 48 ASP HB3 H 1 2.229 0.002 . 2 . . . . . . . . 5801 1 347 . 1 1 48 48 ASP N N 15 123.854 0.006 . 1 . . . . . . . . 5801 1 348 . 1 1 49 49 LEU H H 1 8.153 0.000 . 1 . . . . . . . . 5801 1 349 . 1 1 49 49 LEU HA H 1 4.182 0.001 . 1 . . . . . . . . 5801 1 350 . 1 1 49 49 LEU HB2 H 1 1.669 0.003 . 2 . . . . . . . . 5801 1 351 . 1 1 49 49 LEU HB3 H 1 1.568 0.004 . 2 . . . . . . . . 5801 1 352 . 1 1 49 49 LEU HD11 H 1 0.977 0.209 . 2 . . . . . . . . 5801 1 353 . 1 1 49 49 LEU HD12 H 1 0.977 0.209 . 2 . . . . . . . . 5801 1 354 . 1 1 49 49 LEU HD13 H 1 0.977 0.209 . 2 . . . . . . . . 5801 1 355 . 1 1 49 49 LEU HD21 H 1 0.812 0.002 . 2 . . . . . . . . 5801 1 356 . 1 1 49 49 LEU HD22 H 1 0.812 0.002 . 2 . . . . . . . . 5801 1 357 . 1 1 49 49 LEU HD23 H 1 0.812 0.002 . 2 . . . . . . . . 5801 1 358 . 1 1 49 49 LEU N N 15 125.462 0.009 . 1 . . . . . . . . 5801 1 359 . 1 1 50 50 LYS H H 1 8.306 0.000 . 1 . . . . . . . . 5801 1 360 . 1 1 50 50 LYS HA H 1 4.027 0.006 . 1 . . . . . . . . 5801 1 361 . 1 1 50 50 LYS HB2 H 1 1.573 0.005 . 1 . . . . . . . . 5801 1 362 . 1 1 50 50 LYS HB3 H 1 1.573 0.005 . 1 . . . . . . . . 5801 1 363 . 1 1 50 50 LYS HG2 H 1 1.367 0.003 . 2 . . . . . . . . 5801 1 364 . 1 1 50 50 LYS HG3 H 1 1.219 0.003 . 2 . . . . . . . . 5801 1 365 . 1 1 50 50 LYS HD2 H 1 1.478 0.002 . 1 . . . . . . . . 5801 1 366 . 1 1 50 50 LYS HD3 H 1 1.478 0.002 . 1 . . . . . . . . 5801 1 367 . 1 1 50 50 LYS HE2 H 1 2.924 0.000 . 1 . . . . . . . . 5801 1 368 . 1 1 50 50 LYS HE3 H 1 2.924 0.000 . 1 . . . . . . . . 5801 1 369 . 1 1 50 50 LYS N N 15 119.189 0.013 . 1 . . . . . . . . 5801 1 370 . 1 1 51 51 TRP H H 1 7.681 0.000 . 1 . . . . . . . . 5801 1 371 . 1 1 51 51 TRP HA H 1 4.281 0.003 . 1 . . . . . . . . 5801 1 372 . 1 1 51 51 TRP HB2 H 1 3.135 0.003 . 1 . . . . . . . . 5801 1 373 . 1 1 51 51 TRP HB3 H 1 3.135 0.003 . 1 . . . . . . . . 5801 1 374 . 1 1 51 51 TRP HD1 H 1 6.927 0.004 . 1 . . . . . . . . 5801 1 375 . 1 1 51 51 TRP HE1 H 1 10.056 0.000 . 1 . . . . . . . . 5801 1 376 . 1 1 51 51 TRP HZ2 H 1 7.405 0.004 . 1 . . . . . . . . 5801 1 377 . 1 1 51 51 TRP N N 15 119.676 0.001 . 1 . . . . . . . . 5801 1 378 . 1 1 51 51 TRP NE1 N 15 129.471 0.007 . 1 . . . . . . . . 5801 1 379 . 1 1 52 52 TRP H H 1 7.155 0.002 . 1 . . . . . . . . 5801 1 380 . 1 1 52 52 TRP HA H 1 4.330 0.008 . 1 . . . . . . . . 5801 1 381 . 1 1 52 52 TRP HB2 H 1 3.020 0.002 . 2 . . . . . . . . 5801 1 382 . 1 1 52 52 TRP HB3 H 1 2.949 0.006 . 2 . . . . . . . . 5801 1 383 . 1 1 52 52 TRP HD1 H 1 7.232 0.001 . 1 . . . . . . . . 5801 1 384 . 1 1 52 52 TRP HE1 H 1 10.070 0.000 . 1 . . . . . . . . 5801 1 385 . 1 1 52 52 TRP N N 15 118.077 0.009 . 1 . . . . . . . . 5801 1 386 . 1 1 52 52 TRP NE1 N 15 129.733 0.008 . 1 . . . . . . . . 5801 1 387 . 1 1 53 53 GLU H H 1 7.680 0.000 . 1 . . . . . . . . 5801 1 388 . 1 1 53 53 GLU HA H 1 4.265 0.000 . 1 . . . . . . . . 5801 1 389 . 1 1 53 53 GLU HB2 H 1 2.030 0.006 . 2 . . . . . . . . 5801 1 390 . 1 1 53 53 GLU HB3 H 1 1.882 0.002 . 2 . . . . . . . . 5801 1 391 . 1 1 53 53 GLU N N 15 120.802 0.002 . 1 . . . . . . . . 5801 1 392 . 1 1 54 54 LEU H H 1 7.492 0.000 . 1 . . . . . . . . 5801 1 393 . 1 1 54 54 LEU HA H 1 4.136 0.006 . 1 . . . . . . . . 5801 1 394 . 1 1 54 54 LEU HB2 H 1 1.602 0.002 . 1 . . . . . . . . 5801 1 395 . 1 1 54 54 LEU HB3 H 1 1.602 0.002 . 1 . . . . . . . . 5801 1 396 . 1 1 54 54 LEU HD11 H 1 0.880 0.002 . 1 . . . . . . . . 5801 1 397 . 1 1 54 54 LEU HD12 H 1 0.880 0.002 . 1 . . . . . . . . 5801 1 398 . 1 1 54 54 LEU HD13 H 1 0.880 0.002 . 1 . . . . . . . . 5801 1 399 . 1 1 54 54 LEU HD21 H 1 0.880 0.002 . 1 . . . . . . . . 5801 1 400 . 1 1 54 54 LEU HD22 H 1 0.880 0.002 . 1 . . . . . . . . 5801 1 401 . 1 1 54 54 LEU HD23 H 1 0.880 0.002 . 1 . . . . . . . . 5801 1 402 . 1 1 54 54 LEU N N 15 127.709 0.003 . 1 . . . . . . . . 5801 1 stop_ save_