################################### # 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 6260 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $experimental _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 . 6260 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 GLU N N 15 127.040 0.05 . 1 . . . . . . . . 6260 1 2 . 1 1 1 1 GLU H H 1 8.525 0.02 . 1 . . . . . . . . 6260 1 3 . 1 1 1 1 GLU HA H 1 4.221 0.02 . 1 . . . . . . . . 6260 1 4 . 1 1 1 1 GLU HB3 H 1 2.092 0.02 . 2 . . . . . . . . 6260 1 5 . 1 1 1 1 GLU HB2 H 1 2.021 0.02 . 2 . . . . . . . . 6260 1 6 . 1 1 1 1 GLU HG3 H 1 2.355 0.02 . 2 . . . . . . . . 6260 1 7 . 1 1 2 2 ILE N N 15 119.971 0.05 . 1 . . . . . . . . 6260 1 8 . 1 1 2 2 ILE H H 1 8.170 0.02 . 1 . . . . . . . . 6260 1 9 . 1 1 2 2 ILE HA H 1 3.953 0.02 . 1 . . . . . . . . 6260 1 10 . 1 1 2 2 ILE HB H 1 1.954 0.02 . 1 . . . . . . . . 6260 1 11 . 1 1 2 2 ILE HG12 H 1 1.301 0.02 . 1 . . . . . . . . 6260 1 12 . 1 1 2 2 ILE HD11 H 1 0.949 0.02 . 1 . . . . . . . . 6260 1 13 . 1 1 2 2 ILE HD12 H 1 0.949 0.02 . 1 . . . . . . . . 6260 1 14 . 1 1 2 2 ILE HD13 H 1 0.949 0.02 . 1 . . . . . . . . 6260 1 15 . 1 1 2 2 ILE HG21 H 1 0.910 0.02 . 1 . . . . . . . . 6260 1 16 . 1 1 2 2 ILE HG22 H 1 0.910 0.02 . 1 . . . . . . . . 6260 1 17 . 1 1 2 2 ILE HG23 H 1 0.910 0.02 . 1 . . . . . . . . 6260 1 18 . 1 1 3 3 ALA N N 15 123.043 0.05 . 1 . . . . . . . . 6260 1 19 . 1 1 3 3 ALA H H 1 8.085 0.02 . 1 . . . . . . . . 6260 1 20 . 1 1 3 3 ALA HA H 1 4.260 0.02 . 1 . . . . . . . . 6260 1 21 . 1 1 3 3 ALA HB1 H 1 1.557 0.02 . 1 . . . . . . . . 6260 1 22 . 1 1 3 3 ALA HB2 H 1 1.557 0.02 . 1 . . . . . . . . 6260 1 23 . 1 1 3 3 ALA HB3 H 1 1.557 0.02 . 1 . . . . . . . . 6260 1 24 . 1 1 4 4 ALA N N 15 120.598 0.05 . 1 . . . . . . . . 6260 1 25 . 1 1 4 4 ALA H H 1 7.887 0.02 . 1 . . . . . . . . 6260 1 26 . 1 1 4 4 ALA HA H 1 4.187 0.02 . 1 . . . . . . . . 6260 1 27 . 1 1 4 4 ALA HB1 H 1 1.611 0.02 . 1 . . . . . . . . 6260 1 28 . 1 1 4 4 ALA HB2 H 1 1.611 0.02 . 1 . . . . . . . . 6260 1 29 . 1 1 4 4 ALA HB3 H 1 1.611 0.02 . 1 . . . . . . . . 6260 1 30 . 1 1 5 5 LEU N N 15 121.626 0.05 . 1 . . . . . . . . 6260 1 31 . 1 1 5 5 LEU H H 1 8.207 0.02 . 1 . . . . . . . . 6260 1 32 . 1 1 5 5 LEU HA H 1 4.184 0.02 . 1 . . . . . . . . 6260 1 33 . 1 1 5 5 LEU HB3 H 1 1.892 0.02 . 2 . . . . . . . . 6260 1 34 . 1 1 5 5 LEU HB2 H 1 1.813 0.02 . 2 . . . . . . . . 6260 1 35 . 1 1 5 5 LEU HD11 H 1 0.924 0.02 . 2 . . . . . . . . 6260 1 36 . 1 1 5 5 LEU HD12 H 1 0.924 0.02 . 2 . . . . . . . . 6260 1 37 . 1 1 5 5 LEU HD13 H 1 0.924 0.02 . 2 . . . . . . . . 6260 1 38 . 1 1 5 5 LEU HD21 H 1 0.961 0.02 . 2 . . . . . . . . 6260 1 39 . 1 1 5 5 LEU HD22 H 1 0.961 0.02 . 2 . . . . . . . . 6260 1 40 . 1 1 5 5 LEU HD23 H 1 0.961 0.02 . 2 . . . . . . . . 6260 1 41 . 1 1 6 6 GLU N N 15 118.245 0.05 . 1 . . . . . . . . 6260 1 42 . 1 1 6 6 GLU H H 1 8.786 0.02 . 1 . . . . . . . . 6260 1 43 . 1 1 6 6 GLU HA H 1 3.887 0.02 . 1 . . . . . . . . 6260 1 44 . 1 1 6 6 GLU HB3 H 1 2.071 0.02 . 2 . . . . . . . . 6260 1 45 . 1 1 6 6 GLU HB2 H 1 2.180 0.02 . 2 . . . . . . . . 6260 1 46 . 1 1 6 6 GLU HG3 H 1 2.246 0.02 . 2 . . . . . . . . 6260 1 47 . 1 1 6 6 GLU HG2 H 1 2.620 0.02 . 2 . . . . . . . . 6260 1 48 . 1 1 7 7 LYS N N 15 118.720 0.05 . 1 . . . . . . . . 6260 1 49 . 1 1 7 7 LYS H H 1 7.770 0.02 . 1 . . . . . . . . 6260 1 50 . 1 1 7 7 LYS HA H 1 4.113 0.02 . 1 . . . . . . . . 6260 1 51 . 1 1 7 7 LYS HB3 H 1 2.037 0.02 . 2 . . . . . . . . 6260 1 52 . 1 1 7 7 LYS HG2 H 1 1.514 0.02 . 2 . . . . . . . . 6260 1 53 . 1 1 7 7 LYS HD2 H 1 1.693 0.02 . 2 . . . . . . . . 6260 1 54 . 1 1 7 7 LYS HE2 H 1 3.019 0.02 . 2 . . . . . . . . 6260 1 55 . 1 1 8 8 GLU N N 15 120.581 0.05 . 1 . . . . . . . . 6260 1 56 . 1 1 8 8 GLU H H 1 7.911 0.02 . 1 . . . . . . . . 6260 1 57 . 1 1 8 8 GLU HA H 1 4.184 0.02 . 1 . . . . . . . . 6260 1 58 . 1 1 8 8 GLU HB3 H 1 2.216 0.02 . 2 . . . . . . . . 6260 1 59 . 1 1 8 8 GLU HB2 H 1 2.276 0.02 . 2 . . . . . . . . 6260 1 60 . 1 1 8 8 GLU HG3 H 1 2.411 0.02 . 2 . . . . . . . . 6260 1 61 . 1 1 9 9 ILE N N 15 119.874 0.05 . 1 . . . . . . . . 6260 1 62 . 1 1 9 9 ILE H H 1 8.554 0.02 . 1 . . . . . . . . 6260 1 63 . 1 1 9 9 ILE HA H 1 3.689 0.02 . 1 . . . . . . . . 6260 1 64 . 1 1 9 9 ILE HB H 1 1.945 0.02 . 1 . . . . . . . . 6260 1 65 . 1 1 9 9 ILE HG13 H 1 1.106 0.02 . 1 . . . . . . . . 6260 1 66 . 1 1 9 9 ILE HG12 H 1 0.949 0.02 . 1 . . . . . . . . 6260 1 67 . 1 1 9 9 ILE HD11 H 1 0.922 0.02 . 1 . . . . . . . . 6260 1 68 . 1 1 9 9 ILE HD12 H 1 0.922 0.02 . 1 . . . . . . . . 6260 1 69 . 1 1 9 9 ILE HD13 H 1 0.922 0.02 . 1 . . . . . . . . 6260 1 70 . 1 1 9 9 ILE HG21 H 1 0.842 0.02 . 1 . . . . . . . . 6260 1 71 . 1 1 9 9 ILE HG22 H 1 0.842 0.02 . 1 . . . . . . . . 6260 1 72 . 1 1 9 9 ILE HG23 H 1 0.842 0.02 . 1 . . . . . . . . 6260 1 73 . 1 1 10 10 ALA N N 15 121.327 0.05 . 1 . . . . . . . . 6260 1 74 . 1 1 10 10 ALA H H 1 8.086 0.02 . 1 . . . . . . . . 6260 1 75 . 1 1 10 10 ALA HA H 1 4.260 0.02 . 1 . . . . . . . . 6260 1 76 . 1 1 10 10 ALA HB1 H 1 1.480 0.02 . 1 . . . . . . . . 6260 1 77 . 1 1 10 10 ALA HB2 H 1 1.480 0.02 . 1 . . . . . . . . 6260 1 78 . 1 1 10 10 ALA HB3 H 1 1.480 0.02 . 1 . . . . . . . . 6260 1 79 . 1 1 11 11 ALA N N 15 118.591 0.05 . 1 . . . . . . . . 6260 1 80 . 1 1 11 11 ALA H H 1 7.858 0.02 . 1 . . . . . . . . 6260 1 81 . 1 1 11 11 ALA HA H 1 4.198 0.02 . 1 . . . . . . . . 6260 1 82 . 1 1 11 11 ALA HB1 H 1 1.548 0.02 . 1 . . . . . . . . 6260 1 83 . 1 1 11 11 ALA HB2 H 1 1.548 0.02 . 1 . . . . . . . . 6260 1 84 . 1 1 11 11 ALA HB3 H 1 1.548 0.02 . 1 . . . . . . . . 6260 1 85 . 1 1 12 12 LEU N N 15 120.643 0.05 . 1 . . . . . . . . 6260 1 86 . 1 1 12 12 LEU H H 1 7.954 0.02 . 1 . . . . . . . . 6260 1 87 . 1 1 12 12 LEU HA H 1 4.205 0.02 . 1 . . . . . . . . 6260 1 88 . 1 1 12 12 LEU HB3 H 1 1.806 0.02 . 2 . . . . . . . . 6260 1 89 . 1 1 13 13 GLU N N 15 117.927 0.05 . 1 . . . . . . . . 6260 1 90 . 1 1 13 13 GLU H H 1 8.529 0.02 . 1 . . . . . . . . 6260 1 91 . 1 1 13 13 GLU HA H 1 3.895 0.02 . 1 . . . . . . . . 6260 1 92 . 1 1 13 13 GLU HB3 H 1 2.208 0.02 . 2 . . . . . . . . 6260 1 93 . 1 1 13 13 GLU HB2 H 1 2.075 0.02 . 2 . . . . . . . . 6260 1 94 . 1 1 13 13 GLU HG3 H 1 2.545 0.02 . 2 . . . . . . . . 6260 1 95 . 1 1 13 13 GLU HG2 H 1 2.620 0.02 . 2 . . . . . . . . 6260 1 96 . 1 1 14 14 LYS N N 15 118.630 0.05 . 1 . . . . . . . . 6260 1 97 . 1 1 14 14 LYS H H 1 7.791 0.02 . 1 . . . . . . . . 6260 1 98 . 1 1 14 14 LYS HA H 1 4.121 0.02 . 1 . . . . . . . . 6260 1 99 . 1 1 14 14 LYS HE2 H 1 3.020 0.02 . 2 . . . . . . . . 6260 1 100 . 1 1 15 15 GLU N N 15 121.077 0.05 . 1 . . . . . . . . 6260 1 101 . 1 1 15 15 GLU H H 1 7.945 0.02 . 1 . . . . . . . . 6260 1 102 . 1 1 15 15 GLU HA H 1 4.198 0.02 . 1 . . . . . . . . 6260 1 103 . 1 1 15 15 GLU HB3 H 1 2.203 0.02 . 2 . . . . . . . . 6260 1 104 . 1 1 15 15 GLU HB2 H 1 2.269 0.02 . 2 . . . . . . . . 6260 1 105 . 1 1 15 15 GLU HG3 H 1 2.400 0.02 . 2 . . . . . . . . 6260 1 106 . 1 1 16 16 ILE N N 15 119.874 0.05 . 1 . . . . . . . . 6260 1 107 . 1 1 16 16 ILE H H 1 8.557 0.02 . 1 . . . . . . . . 6260 1 108 . 1 1 16 16 ILE HA H 1 3.687 0.02 . 1 . . . . . . . . 6260 1 109 . 1 1 16 16 ILE HB H 1 1.944 0.02 . 1 . . . . . . . . 6260 1 110 . 1 1 17 17 ALA N N 15 121.424 0.05 . 1 . . . . . . . . 6260 1 111 . 1 1 17 17 ALA H H 1 8.120 0.02 . 1 . . . . . . . . 6260 1 112 . 1 1 17 17 ALA HA H 1 4.181 0.02 . 1 . . . . . . . . 6260 1 113 . 1 1 17 17 ALA HB1 H 1 1.533 0.02 . 1 . . . . . . . . 6260 1 114 . 1 1 17 17 ALA HB2 H 1 1.533 0.02 . 1 . . . . . . . . 6260 1 115 . 1 1 17 17 ALA HB3 H 1 1.533 0.02 . 1 . . . . . . . . 6260 1 116 . 1 1 18 18 ALA N N 15 119.388 0.05 . 1 . . . . . . . . 6260 1 117 . 1 1 18 18 ALA H H 1 7.739 0.02 . 1 . . . . . . . . 6260 1 118 . 1 1 18 18 ALA HA H 1 4.186 0.02 . 1 . . . . . . . . 6260 1 119 . 1 1 18 18 ALA HB1 H 1 1.569 0.02 . 1 . . . . . . . . 6260 1 120 . 1 1 18 18 ALA HB2 H 1 1.569 0.02 . 1 . . . . . . . . 6260 1 121 . 1 1 18 18 ALA HB3 H 1 1.569 0.02 . 1 . . . . . . . . 6260 1 122 . 1 1 19 19 LEU N N 15 119.903 0.05 . 1 . . . . . . . . 6260 1 123 . 1 1 19 19 LEU H H 1 7.980 0.02 . 1 . . . . . . . . 6260 1 124 . 1 1 19 19 LEU HA H 1 4.182 0.02 . 1 . . . . . . . . 6260 1 125 . 1 1 19 19 LEU HB3 H 1 2.005 0.02 . 2 . . . . . . . . 6260 1 126 . 1 1 19 19 LEU HG H 1 1.641 0.02 . 1 . . . . . . . . 6260 1 127 . 1 1 19 19 LEU HD11 H 1 0.953 0.02 . 2 . . . . . . . . 6260 1 128 . 1 1 19 19 LEU HD12 H 1 0.953 0.02 . 2 . . . . . . . . 6260 1 129 . 1 1 19 19 LEU HD13 H 1 0.953 0.02 . 2 . . . . . . . . 6260 1 130 . 1 1 20 20 GLU N N 15 118.263 0.05 . 1 . . . . . . . . 6260 1 131 . 1 1 20 20 GLU H H 1 8.260 0.02 . 1 . . . . . . . . 6260 1 132 . 1 1 20 20 GLU HA H 1 4.124 0.02 . 1 . . . . . . . . 6260 1 133 . 1 1 20 20 GLU HB3 H 1 2.121 0.02 . 2 . . . . . . . . 6260 1 134 . 1 1 20 20 GLU HB2 H 1 2.260 0.02 . 2 . . . . . . . . 6260 1 135 . 1 1 20 20 GLU HG3 H 1 2.499 0.02 . 2 . . . . . . . . 6260 1 136 . 1 1 20 20 GLU HG2 H 1 2.520 0.02 . 2 . . . . . . . . 6260 1 137 . 1 1 21 21 LYS N N 15 119.269 0.05 . 1 . . . . . . . . 6260 1 138 . 1 1 21 21 LYS H H 1 7.806 0.02 . 1 . . . . . . . . 6260 1 139 . 1 1 21 21 LYS HA H 1 4.235 0.02 . 1 . . . . . . . . 6260 1 140 . 1 1 21 21 LYS HB3 H 1 1.977 0.02 . 2 . . . . . . . . 6260 1 141 . 1 1 21 21 LYS HB2 H 1 1.929 0.02 . 2 . . . . . . . . 6260 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 6260 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $experimental _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 . 6260 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 LYS N N 15 127.345 0.05 . 1 . . . . . . . . 6260 2 2 . 2 2 1 1 LYS H H 1 8.370 0.02 . 1 . . . . . . . . 6260 2 3 . 2 2 1 1 LYS HA H 1 4.137 0.02 . 1 . . . . . . . . 6260 2 4 . 2 2 1 1 LYS HB3 H 1 1.863 0.02 . 2 . . . . . . . . 6260 2 5 . 2 2 1 1 LYS HB2 H 1 2.159 0.02 . 2 . . . . . . . . 6260 2 6 . 2 2 1 1 LYS HG3 H 1 1.485 0.02 . 2 . . . . . . . . 6260 2 7 . 2 2 1 1 LYS HG2 H 1 1.593 0.02 . 2 . . . . . . . . 6260 2 8 . 2 2 1 1 LYS HD2 H 1 1.758 0.02 . 2 . . . . . . . . 6260 2 9 . 2 2 1 1 LYS HE2 H 1 3.014 0.02 . 2 . . . . . . . . 6260 2 10 . 2 2 2 2 ILE N N 15 118.369 0.05 . 1 . . . . . . . . 6260 2 11 . 2 2 2 2 ILE H H 1 8.108 0.02 . 1 . . . . . . . . 6260 2 12 . 2 2 2 2 ILE HA H 1 3.894 0.02 . 1 . . . . . . . . 6260 2 13 . 2 2 2 2 ILE HB H 1 1.991 0.02 . 1 . . . . . . . . 6260 2 14 . 2 2 2 2 ILE HG13 H 1 1.307 0.02 . 1 . . . . . . . . 6260 2 15 . 2 2 2 2 ILE HG12 H 1 1.483 0.02 . 1 . . . . . . . . 6260 2 16 . 2 2 2 2 ILE HG21 H 1 0.955 0.02 . 1 . . . . . . . . 6260 2 17 . 2 2 2 2 ILE HG22 H 1 0.955 0.02 . 1 . . . . . . . . 6260 2 18 . 2 2 2 2 ILE HG23 H 1 0.955 0.02 . 1 . . . . . . . . 6260 2 19 . 2 2 3 3 ALA N N 15 122.701 0.05 . 1 . . . . . . . . 6260 2 20 . 2 2 3 3 ALA H H 1 7.953 0.02 . 1 . . . . . . . . 6260 2 21 . 2 2 3 3 ALA HA H 1 4.057 0.02 . 1 . . . . . . . . 6260 2 22 . 2 2 3 3 ALA HB1 H 1 1.489 0.02 . 1 . . . . . . . . 6260 2 23 . 2 2 3 3 ALA HB2 H 1 1.489 0.02 . 1 . . . . . . . . 6260 2 24 . 2 2 3 3 ALA HB3 H 1 1.489 0.02 . 1 . . . . . . . . 6260 2 25 . 2 2 4 4 ALA N N 15 119.926 0.05 . 1 . . . . . . . . 6260 2 26 . 2 2 4 4 ALA H H 1 7.846 0.02 . 1 . . . . . . . . 6260 2 27 . 2 2 4 4 ALA HA H 1 4.229 0.02 . 1 . . . . . . . . 6260 2 28 . 2 2 4 4 ALA HB1 H 1 1.535 0.02 . 1 . . . . . . . . 6260 2 29 . 2 2 4 4 ALA HB2 H 1 1.535 0.02 . 1 . . . . . . . . 6260 2 30 . 2 2 4 4 ALA HB3 H 1 1.535 0.02 . 1 . . . . . . . . 6260 2 31 . 2 2 5 5 LEU N N 15 121.318 0.05 . 1 . . . . . . . . 6260 2 32 . 2 2 5 5 LEU H H 1 8.092 0.02 . 1 . . . . . . . . 6260 2 33 . 2 2 5 5 LEU HA H 1 4.148 0.02 . 1 . . . . . . . . 6260 2 34 . 2 2 5 5 LEU HB3 H 1 1.798 0.02 . 2 . . . . . . . . 6260 2 35 . 2 2 5 5 LEU HB2 H 1 1.848 0.02 . 2 . . . . . . . . 6260 2 36 . 2 2 5 5 LEU HD21 H 1 0.923 0.02 . 2 . . . . . . . . 6260 2 37 . 2 2 5 5 LEU HD22 H 1 0.923 0.02 . 2 . . . . . . . . 6260 2 38 . 2 2 5 5 LEU HD23 H 1 0.923 0.02 . 2 . . . . . . . . 6260 2 39 . 2 2 6 6 LYS N N 15 118.096 0.05 . 1 . . . . . . . . 6260 2 40 . 2 2 6 6 LYS H H 1 8.483 0.02 . 1 . . . . . . . . 6260 2 41 . 2 2 6 6 LYS HA H 1 3.900 0.02 . 1 . . . . . . . . 6260 2 42 . 2 2 6 6 LYS HB3 H 1 1.926 0.02 . 2 . . . . . . . . 6260 2 43 . 2 2 6 6 LYS HB2 H 1 1.970 0.02 . 2 . . . . . . . . 6260 2 44 . 2 2 6 6 LYS HG2 H 1 1.395 0.02 . 2 . . . . . . . . 6260 2 45 . 2 2 7 7 GLU N N 15 120.930 0.05 . 1 . . . . . . . . 6260 2 46 . 2 2 7 7 GLU H H 1 7.918 0.02 . 1 . . . . . . . . 6260 2 47 . 2 2 7 7 GLU HA H 1 4.122 0.02 . 1 . . . . . . . . 6260 2 48 . 2 2 8 8 LYS N N 15 120.696 0.05 . 1 . . . . . . . . 6260 2 49 . 2 2 8 8 LYS H H 1 8.086 0.02 . 1 . . . . . . . . 6260 2 50 . 2 2 8 8 LYS HA H 1 4.155 0.02 . 1 . . . . . . . . 6260 2 51 . 2 2 8 8 LYS HB3 H 1 1.798 0.02 . 2 . . . . . . . . 6260 2 52 . 2 2 8 8 LYS HB2 H 1 1.848 0.02 . 2 . . . . . . . . 6260 2 53 . 2 2 9 9 ILE N N 15 120.203 0.05 . 1 . . . . . . . . 6260 2 54 . 2 2 9 9 ILE H H 1 8.551 0.02 . 1 . . . . . . . . 6260 2 55 . 2 2 9 9 ILE HA H 1 3.689 0.02 . 1 . . . . . . . . 6260 2 56 . 2 2 9 9 ILE HB H 1 1.945 0.02 . 1 . . . . . . . . 6260 2 57 . 2 2 9 9 ILE HD11 H 1 0.845 0.02 . 1 . . . . . . . . 6260 2 58 . 2 2 9 9 ILE HD12 H 1 0.845 0.02 . 1 . . . . . . . . 6260 2 59 . 2 2 9 9 ILE HD13 H 1 0.845 0.02 . 1 . . . . . . . . 6260 2 60 . 2 2 9 9 ILE HG21 H 1 0.931 0.02 . 1 . . . . . . . . 6260 2 61 . 2 2 9 9 ILE HG22 H 1 0.931 0.02 . 1 . . . . . . . . 6260 2 62 . 2 2 9 9 ILE HG23 H 1 0.931 0.02 . 1 . . . . . . . . 6260 2 63 . 2 2 10 10 ALA N N 15 121.490 0.05 . 1 . . . . . . . . 6260 2 64 . 2 2 10 10 ALA H H 1 8.157 0.02 . 1 . . . . . . . . 6260 2 65 . 2 2 10 10 ALA HA H 1 4.064 0.02 . 1 . . . . . . . . 6260 2 66 . 2 2 10 10 ALA HB1 H 1 1.574 0.02 . 1 . . . . . . . . 6260 2 67 . 2 2 10 10 ALA HB2 H 1 1.574 0.02 . 1 . . . . . . . . 6260 2 68 . 2 2 10 10 ALA HB3 H 1 1.574 0.02 . 1 . . . . . . . . 6260 2 69 . 2 2 11 11 ALA N N 15 118.673 0.05 . 1 . . . . . . . . 6260 2 70 . 2 2 11 11 ALA H H 1 7.922 0.02 . 1 . . . . . . . . 6260 2 71 . 2 2 11 11 ALA HA H 1 4.232 0.02 . 1 . . . . . . . . 6260 2 72 . 2 2 11 11 ALA HB1 H 1 1.601 0.02 . 1 . . . . . . . . 6260 2 73 . 2 2 11 11 ALA HB2 H 1 1.601 0.02 . 1 . . . . . . . . 6260 2 74 . 2 2 11 11 ALA HB3 H 1 1.601 0.02 . 1 . . . . . . . . 6260 2 75 . 2 2 12 12 LEU N N 15 121.397 0.05 . 1 . . . . . . . . 6260 2 76 . 2 2 12 12 LEU H H 1 8.357 0.02 . 1 . . . . . . . . 6260 2 77 . 2 2 12 12 LEU HA H 1 4.144 0.02 . 1 . . . . . . . . 6260 2 78 . 2 2 12 12 LEU HB3 H 1 1.918 0.02 . 2 . . . . . . . . 6260 2 79 . 2 2 12 12 LEU HG H 1 1.752 0.02 . 1 . . . . . . . . 6260 2 80 . 2 2 12 12 LEU HD11 H 1 0.917 0.02 . 2 . . . . . . . . 6260 2 81 . 2 2 12 12 LEU HD12 H 1 0.917 0.02 . 2 . . . . . . . . 6260 2 82 . 2 2 12 12 LEU HD13 H 1 0.917 0.02 . 2 . . . . . . . . 6260 2 83 . 2 2 12 12 LEU HD21 H 1 0.947 0.02 . 2 . . . . . . . . 6260 2 84 . 2 2 12 12 LEU HD22 H 1 0.947 0.02 . 2 . . . . . . . . 6260 2 85 . 2 2 12 12 LEU HD23 H 1 0.947 0.02 . 2 . . . . . . . . 6260 2 86 . 2 2 13 13 LYS N N 15 118.427 0.05 . 1 . . . . . . . . 6260 2 87 . 2 2 13 13 LYS H H 1 8.705 0.02 . 1 . . . . . . . . 6260 2 88 . 2 2 13 13 LYS HA H 1 3.896 0.02 . 1 . . . . . . . . 6260 2 89 . 2 2 13 13 LYS HB3 H 1 1.989 0.02 . 2 . . . . . . . . 6260 2 90 . 2 2 13 13 LYS HB2 H 1 1.922 0.02 . 2 . . . . . . . . 6260 2 91 . 2 2 13 13 LYS HG2 H 1 1.382 0.02 . 2 . . . . . . . . 6260 2 92 . 2 2 13 13 LYS HE2 H 1 2.887 0.02 . 2 . . . . . . . . 6260 2 93 . 2 2 14 14 GLU N N 15 120.122 0.05 . 1 . . . . . . . . 6260 2 94 . 2 2 14 14 GLU H H 1 7.859 0.02 . 1 . . . . . . . . 6260 2 95 . 2 2 14 14 GLU HA H 1 4.108 0.02 . 1 . . . . . . . . 6260 2 96 . 2 2 14 14 GLU HB3 H 1 2.210 0.02 . 2 . . . . . . . . 6260 2 97 . 2 2 14 14 GLU HB2 H 1 2.104 0.02 . 2 . . . . . . . . 6260 2 98 . 2 2 14 14 GLU HG3 H 1 2.337 0.02 . 2 . . . . . . . . 6260 2 99 . 2 2 14 14 GLU HG2 H 1 2.498 0.02 . 2 . . . . . . . . 6260 2 100 . 2 2 15 15 LYS N N 15 121.003 0.05 . 1 . . . . . . . . 6260 2 101 . 2 2 15 15 LYS H H 1 7.896 0.02 . 1 . . . . . . . . 6260 2 102 . 2 2 15 15 LYS HA H 1 4.156 0.02 . 1 . . . . . . . . 6260 2 103 . 2 2 15 15 LYS HB3 H 1 2.040 0.02 . 2 . . . . . . . . 6260 2 104 . 2 2 15 15 LYS HB2 H 1 2.110 0.02 . 2 . . . . . . . . 6260 2 105 . 2 2 16 16 ILE N N 15 119.615 0.05 . 1 . . . . . . . . 6260 2 106 . 2 2 16 16 ILE H H 1 8.538 0.02 . 1 . . . . . . . . 6260 2 107 . 2 2 16 16 ILE HA H 1 3.661 0.02 . 1 . . . . . . . . 6260 2 108 . 2 2 16 16 ILE HB H 1 1.938 0.02 . 1 . . . . . . . . 6260 2 109 . 2 2 16 16 ILE HG21 H 1 0.844 0.02 . 1 . . . . . . . . 6260 2 110 . 2 2 16 16 ILE HG22 H 1 0.844 0.02 . 1 . . . . . . . . 6260 2 111 . 2 2 16 16 ILE HG23 H 1 0.844 0.02 . 1 . . . . . . . . 6260 2 112 . 2 2 17 17 ALA N N 15 121.147 0.05 . 1 . . . . . . . . 6260 2 113 . 2 2 17 17 ALA H H 1 8.131 0.02 . 1 . . . . . . . . 6260 2 114 . 2 2 17 17 ALA HA H 1 4.050 0.02 . 1 . . . . . . . . 6260 2 115 . 2 2 17 17 ALA HB1 H 1 1.538 0.02 . 1 . . . . . . . . 6260 2 116 . 2 2 17 17 ALA HB2 H 1 1.538 0.02 . 1 . . . . . . . . 6260 2 117 . 2 2 17 17 ALA HB3 H 1 1.538 0.02 . 1 . . . . . . . . 6260 2 118 . 2 2 18 18 ALA N N 15 119.503 0.05 . 1 . . . . . . . . 6260 2 119 . 2 2 18 18 ALA H H 1 7.764 0.02 . 1 . . . . . . . . 6260 2 120 . 2 2 18 18 ALA HA H 1 4.215 0.02 . 1 . . . . . . . . 6260 2 121 . 2 2 18 18 ALA HB1 H 1 1.580 0.02 . 1 . . . . . . . . 6260 2 122 . 2 2 18 18 ALA HB2 H 1 1.580 0.02 . 1 . . . . . . . . 6260 2 123 . 2 2 18 18 ALA HB3 H 1 1.580 0.02 . 1 . . . . . . . . 6260 2 124 . 2 2 19 19 LEU N N 15 119.909 0.05 . 1 . . . . . . . . 6260 2 125 . 2 2 19 19 LEU H H 1 8.122 0.02 . 1 . . . . . . . . 6260 2 126 . 2 2 19 19 LEU HA H 1 4.166 0.02 . 1 . . . . . . . . 6260 2 127 . 2 2 19 19 LEU HB3 H 1 2.017 0.02 . 2 . . . . . . . . 6260 2 128 . 2 2 19 19 LEU HD11 H 1 0.916 0.02 . 2 . . . . . . . . 6260 2 129 . 2 2 19 19 LEU HD12 H 1 0.916 0.02 . 2 . . . . . . . . 6260 2 130 . 2 2 19 19 LEU HD13 H 1 0.916 0.02 . 2 . . . . . . . . 6260 2 131 . 2 2 20 20 LYS N N 15 118.088 0.05 . 1 . . . . . . . . 6260 2 132 . 2 2 20 20 LYS H H 1 8.181 0.02 . 1 . . . . . . . . 6260 2 133 . 2 2 20 20 LYS HA H 1 4.099 0.02 . 1 . . . . . . . . 6260 2 134 . 2 2 20 20 LYS HB3 H 1 1.936 0.02 . 2 . . . . . . . . 6260 2 135 . 2 2 21 21 GLU N N 15 119.118 0.05 . 1 . . . . . . . . 6260 2 136 . 2 2 21 21 GLU H H 1 7.845 0.02 . 1 . . . . . . . . 6260 2 137 . 2 2 21 21 GLU HA H 1 4.211 0.02 . 1 . . . . . . . . 6260 2 138 . 2 2 21 21 GLU HB3 H 1 2.103 0.02 . 2 . . . . . . . . 6260 2 139 . 2 2 21 21 GLU HB2 H 1 2.176 0.02 . 2 . . . . . . . . 6260 2 140 . 2 2 21 21 GLU HG3 H 1 2.362 0.02 . 2 . . . . . . . . 6260 2 141 . 2 2 21 21 GLU HG2 H 1 2.448 0.02 . 2 . . . . . . . . 6260 2 stop_ save_