################################### # 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5088 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H TOCSY' 1 $sample_1 . 5088 1 2 '1H NOESY' 1 $sample_1 . 5088 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 5 5 LEU HA H 1 4.14 0.05 . 1 . . . . 6 . . . 5088 1 2 . 1 1 5 5 LEU HB2 H 1 1.71 0.05 . 2 . . . . 6 . . . 5088 1 3 . 1 1 5 5 LEU HD11 H 1 0.95 0.05 . 2 . . . . 6 . . . 5088 1 4 . 1 1 5 5 LEU HD12 H 1 0.95 0.05 . 2 . . . . 6 . . . 5088 1 5 . 1 1 5 5 LEU HD13 H 1 0.95 0.05 . 2 . . . . 6 . . . 5088 1 6 . 1 1 5 5 LEU HD21 H 1 1.02 0.05 . 2 . . . . 6 . . . 5088 1 7 . 1 1 5 5 LEU HD22 H 1 1.02 0.05 . 2 . . . . 6 . . . 5088 1 8 . 1 1 5 5 LEU HD23 H 1 1.02 0.05 . 2 . . . . 6 . . . 5088 1 9 . 1 1 7 7 LYS HA H 1 4.13 0.05 . 1 . . . . 8 . . . 5088 1 10 . 1 1 7 7 LYS HB2 H 1 1.93 0.05 . 2 . . . . 8 . . . 5088 1 11 . 1 1 7 7 LYS HB3 H 1 1.67 0.05 . 2 . . . . 8 . . . 5088 1 12 . 1 1 7 7 LYS HG2 H 1 1.38 0.05 . 2 . . . . 8 . . . 5088 1 13 . 1 1 7 7 LYS HE2 H 1 2.97 0.05 . 2 . . . . 8 . . . 5088 1 14 . 1 1 8 8 GLN H H 1 8.58 0.05 . 1 . . . . 9 . . . 5088 1 15 . 1 1 8 8 GLN HA H 1 3.96 0.05 . 1 . . . . 9 . . . 5088 1 16 . 1 1 8 8 GLN HB2 H 1 2.39 0.05 . 2 . . . . 9 . . . 5088 1 17 . 1 1 8 8 GLN HB3 H 1 2.20 0.05 . 2 . . . . 9 . . . 5088 1 18 . 1 1 8 8 GLN HG2 H 1 2.54 0.05 . 2 . . . . 9 . . . 5088 1 19 . 1 1 8 8 GLN HG3 H 1 2.47 0.05 . 2 . . . . 9 . . . 5088 1 20 . 1 1 11 11 CYS HA H 1 5.01 0.05 . 1 . . . . 12 . . . 5088 1 21 . 1 1 11 11 CYS HB2 H 1 3.05 0.05 . 2 . . . . 12 . . . 5088 1 22 . 1 1 11 11 CYS HB3 H 1 2.51 0.05 . 2 . . . . 12 . . . 5088 1 23 . 1 1 12 12 MET H H 1 7.96 0.05 . 1 . . . . 13 . . . 5088 1 24 . 1 1 12 12 MET HA H 1 3.85 0.05 . 1 . . . . 13 . . . 5088 1 25 . 1 1 12 12 MET HG2 H 1 2.02 0.05 . 2 . . . . 13 . . . 5088 1 26 . 1 1 12 12 MET HG3 H 1 2.32 0.05 . 2 . . . . 13 . . . 5088 1 27 . 1 1 13 13 ALA H H 1 7.59 0.05 . 1 . . . . 14 . . . 5088 1 28 . 1 1 13 13 ALA HA H 1 4.02 0.05 . 1 . . . . 14 . . . 5088 1 29 . 1 1 13 13 ALA HB1 H 1 1.67 0.05 . 1 . . . . 14 . . . 5088 1 30 . 1 1 13 13 ALA HB2 H 1 1.67 0.05 . 1 . . . . 14 . . . 5088 1 31 . 1 1 13 13 ALA HB3 H 1 1.67 0.05 . 1 . . . . 14 . . . 5088 1 32 . 1 1 14 14 CYS H H 1 6.54 0.05 . 1 . . . . 15 . . . 5088 1 33 . 1 1 14 14 CYS HA H 1 4.08 0.05 . 1 . . . . 15 . . . 5088 1 34 . 1 1 14 14 CYS HB2 H 1 1.73 0.05 . 2 . . . . 15 . . . 5088 1 35 . 1 1 14 14 CYS HB3 H 1 0.90 0.05 . 2 . . . . 15 . . . 5088 1 36 . 1 1 15 15 HIS H H 1 6.72 0.05 . 1 . . . . 16 . . . 5088 1 37 . 1 1 15 15 HIS HA H 1 3.25 0.05 . 1 . . . . 16 . . . 5088 1 38 . 1 1 15 15 HIS HB2 H 1 0.69 0.05 . 2 . . . . 16 . . . 5088 1 39 . 1 1 15 15 HIS HB3 H 1 -0.18 0.05 . 2 . . . . 16 . . . 5088 1 40 . 1 1 15 15 HIS HD2 H 1 0.76 0.05 . 1 . . . . 16 . . . 5088 1 41 . 1 1 15 15 HIS HE1 H 1 0.64 0.05 . 1 . . . . 16 . . . 5088 1 42 . 1 1 15 15 HIS HD1 H 1 8.95 0.05 . 1 . . . . 16 . . . 5088 1 43 . 1 1 16 16 ASP H H 1 7.61 0.05 . 1 . . . . 17 . . . 5088 1 44 . 1 1 16 16 ASP HA H 1 4.13 0.05 . 1 . . . . 17 . . . 5088 1 45 . 1 1 16 16 ASP HB2 H 1 2.67 0.05 . 2 . . . . 17 . . . 5088 1 46 . 1 1 16 16 ASP HB3 H 1 1.94 0.05 . 2 . . . . 17 . . . 5088 1 47 . 1 1 17 17 LEU H H 1 8.27 0.05 . 1 . . . . 18 . . . 5088 1 48 . 1 1 17 17 LEU HA H 1 3.61 0.05 . 1 . . . . 18 . . . 5088 1 49 . 1 1 17 17 LEU HB2 H 1 1.67 0.05 . 2 . . . . 18 . . . 5088 1 50 . 1 1 17 17 LEU HB3 H 1 1.41 0.05 . 2 . . . . 18 . . . 5088 1 51 . 1 1 17 17 LEU HG H 1 1.67 0.05 . 1 . . . . 18 . . . 5088 1 52 . 1 1 17 17 LEU HD11 H 1 0.97 0.05 . 2 . . . . 18 . . . 5088 1 53 . 1 1 17 17 LEU HD12 H 1 0.97 0.05 . 2 . . . . 18 . . . 5088 1 54 . 1 1 17 17 LEU HD13 H 1 0.97 0.05 . 2 . . . . 18 . . . 5088 1 55 . 1 1 18 18 LYS H H 1 8.00 0.05 . 1 . . . . 19 . . . 5088 1 56 . 1 1 18 18 LYS HA H 1 4.13 0.05 . 1 . . . . 19 . . . 5088 1 57 . 1 1 18 18 LYS HB2 H 1 1.49 0.05 . 2 . . . . 19 . . . 5088 1 58 . 1 1 18 18 LYS HD2 H 1 1.49 0.05 . 2 . . . . 19 . . . 5088 1 59 . 1 1 18 18 LYS HE2 H 1 2.78 0.05 . 2 . . . . 19 . . . 5088 1 60 . 1 1 19 19 ALA H H 1 8.15 0.05 . 1 . . . . 20 . . . 5088 1 61 . 1 1 19 19 ALA HA H 1 4.14 0.05 . 1 . . . . 20 . . . 5088 1 62 . 1 1 19 19 ALA HB1 H 1 1.09 0.05 . 1 . . . . 20 . . . 5088 1 63 . 1 1 19 19 ALA HB2 H 1 1.09 0.05 . 1 . . . . 20 . . . 5088 1 64 . 1 1 19 19 ALA HB3 H 1 1.09 0.05 . 1 . . . . 20 . . . 5088 1 65 . 1 1 20 20 LYS H H 1 8.37 0.05 . 1 . . . . 21 . . . 5088 1 66 . 1 1 20 20 LYS HA H 1 3.49 0.05 . 1 . . . . 21 . . . 5088 1 67 . 1 1 20 20 LYS HB2 H 1 1.59 0.05 . 2 . . . . 21 . . . 5088 1 68 . 1 1 20 20 LYS HG2 H 1 1.08 0.05 . 2 . . . . 21 . . . 5088 1 69 . 1 1 20 20 LYS HD2 H 1 1.59 0.05 . 2 . . . . 21 . . . 5088 1 70 . 1 1 20 20 LYS HE2 H 1 2.79 0.05 . 2 . . . . 21 . . . 5088 1 71 . 1 1 21 21 LYS H H 1 7.48 0.05 . 1 . . . . 22 . . . 5088 1 72 . 1 1 21 21 LYS HA H 1 4.02 0.05 . 1 . . . . 22 . . . 5088 1 73 . 1 1 21 21 LYS HB2 H 1 1.20 0.05 . 2 . . . . 22 . . . 5088 1 74 . 1 1 21 21 LYS HG2 H 1 0.91 0.05 . 2 . . . . 22 . . . 5088 1 75 . 1 1 21 21 LYS HD2 H 1 0.91 0.05 . 2 . . . . 22 . . . 5088 1 76 . 1 1 21 21 LYS HE2 H 1 2.53 0.05 . 2 . . . . 22 . . . 5088 1 77 . 1 1 22 22 VAL H H 1 7.12 0.05 . 1 . . . . 23 . . . 5088 1 78 . 1 1 22 22 VAL HA H 1 3.84 0.05 . 1 . . . . 23 . . . 5088 1 79 . 1 1 22 22 VAL HB H 1 1.79 0.05 . 1 . . . . 23 . . . 5088 1 80 . 1 1 22 22 VAL HG11 H 1 1.55 0.05 . 2 . . . . 23 . . . 5088 1 81 . 1 1 22 22 VAL HG12 H 1 1.55 0.05 . 2 . . . . 23 . . . 5088 1 82 . 1 1 22 22 VAL HG13 H 1 1.55 0.05 . 2 . . . . 23 . . . 5088 1 83 . 1 1 22 22 VAL HG21 H 1 1.10 0.05 . 2 . . . . 23 . . . 5088 1 84 . 1 1 22 22 VAL HG22 H 1 1.10 0.05 . 2 . . . . 23 . . . 5088 1 85 . 1 1 22 22 VAL HG23 H 1 1.10 0.05 . 2 . . . . 23 . . . 5088 1 86 . 1 1 23 23 GLY H H 1 6.57 0.05 . 1 . . . . 24 . . . 5088 1 87 . 1 1 23 23 GLY HA2 H 1 3.61 0.05 . 2 . . . . 24 . . . 5088 1 88 . 1 1 23 23 GLY HA3 H 1 0.09 0.05 . 2 . . . . 24 . . . 5088 1 89 . 1 1 24 24 PRO HA H 1 3.53 0.05 . 1 . . . . 25 . . . 5088 1 90 . 1 1 24 24 PRO HB2 H 1 0.85 0.05 . 2 . . . . 25 . . . 5088 1 91 . 1 1 24 24 PRO HB3 H 1 0.36 0.05 . 2 . . . . 25 . . . 5088 1 92 . 1 1 24 24 PRO HG2 H 1 0.03 0.05 . 2 . . . . 25 . . . 5088 1 93 . 1 1 24 24 PRO HD2 H 1 2.85 0.05 . 2 . . . . 25 . . . 5088 1 94 . 1 1 24 24 PRO HD3 H 1 2.11 0.05 . 2 . . . . 25 . . . 5088 1 95 . 1 1 25 25 ALA H H 1 8.37 0.05 . 1 . . . . 26 . . . 5088 1 96 . 1 1 25 25 ALA HA H 1 3.72 0.05 . 1 . . . . 26 . . . 5088 1 97 . 1 1 25 25 ALA HB1 H 1 0.62 0.05 . 1 . . . . 26 . . . 5088 1 98 . 1 1 25 25 ALA HB2 H 1 0.62 0.05 . 1 . . . . 26 . . . 5088 1 99 . 1 1 25 25 ALA HB3 H 1 0.62 0.05 . 1 . . . . 26 . . . 5088 1 100 . 1 1 26 26 TYR H H 1 7.82 0.05 . 1 . . . . 27 . . . 5088 1 101 . 1 1 26 26 TYR HA H 1 3.99 0.05 . 1 . . . . 27 . . . 5088 1 102 . 1 1 26 26 TYR HB2 H 1 2.39 0.05 . 2 . . . . 27 . . . 5088 1 103 . 1 1 27 27 ALA H H 1 8.79 0.05 . 1 . . . . 28 . . . 5088 1 104 . 1 1 27 27 ALA HA H 1 3.84 0.05 . 1 . . . . 28 . . . 5088 1 105 . 1 1 27 27 ALA HB1 H 1 1.29 0.05 . 1 . . . . 28 . . . 5088 1 106 . 1 1 27 27 ALA HB2 H 1 1.29 0.05 . 1 . . . . 28 . . . 5088 1 107 . 1 1 27 27 ALA HB3 H 1 1.29 0.05 . 1 . . . . 28 . . . 5088 1 108 . 1 1 28 28 ASP H H 1 6.86 0.05 . 1 . . . . 29 . . . 5088 1 109 . 1 1 28 28 ASP HA H 1 4.58 0.05 . 1 . . . . 29 . . . 5088 1 110 . 1 1 28 28 ASP HB2 H 1 2.76 0.05 . 2 . . . . 29 . . . 5088 1 111 . 1 1 28 28 ASP HB3 H 1 2.67 0.05 . 2 . . . . 29 . . . 5088 1 112 . 1 1 29 29 VAL H H 1 7.63 0.05 . 1 . . . . 30 . . . 5088 1 113 . 1 1 29 29 VAL HA H 1 3.96 0.05 . 1 . . . . 30 . . . 5088 1 114 . 1 1 29 29 VAL HB H 1 2.32 0.05 . 1 . . . . 30 . . . 5088 1 115 . 1 1 29 29 VAL HG11 H 1 1.73 0.05 . 2 . . . . 30 . . . 5088 1 116 . 1 1 29 29 VAL HG12 H 1 1.73 0.05 . 2 . . . . 30 . . . 5088 1 117 . 1 1 29 29 VAL HG13 H 1 1.73 0.05 . 2 . . . . 30 . . . 5088 1 118 . 1 1 29 29 VAL HG21 H 1 0.79 0.05 . 2 . . . . 30 . . . 5088 1 119 . 1 1 29 29 VAL HG22 H 1 0.79 0.05 . 2 . . . . 30 . . . 5088 1 120 . 1 1 29 29 VAL HG23 H 1 0.79 0.05 . 2 . . . . 30 . . . 5088 1 121 . 1 1 30 30 ALA H H 1 8.44 0.05 . 1 . . . . 31 . . . 5088 1 122 . 1 1 30 30 ALA HA H 1 3.90 0.05 . 1 . . . . 31 . . . 5088 1 123 . 1 1 30 30 ALA HB1 H 1 1.67 0.05 . 1 . . . . 31 . . . 5088 1 124 . 1 1 30 30 ALA HB2 H 1 1.67 0.05 . 1 . . . . 31 . . . 5088 1 125 . 1 1 30 30 ALA HB3 H 1 1.67 0.05 . 1 . . . . 31 . . . 5088 1 126 . 1 1 31 31 LYS H H 1 7.36 0.05 . 1 . . . . 32 . . . 5088 1 127 . 1 1 31 31 LYS HA H 1 3.96 0.05 . 1 . . . . 32 . . . 5088 1 128 . 1 1 31 31 LYS HB2 H 1 1.94 0.05 . 2 . . . . 32 . . . 5088 1 129 . 1 1 31 31 LYS HB3 H 1 1.71 0.05 . 2 . . . . 32 . . . 5088 1 130 . 1 1 31 31 LYS HG2 H 1 1.50 0.05 . 2 . . . . 32 . . . 5088 1 131 . 1 1 31 31 LYS HE2 H 1 2.96 0.05 . 2 . . . . 32 . . . 5088 1 132 . 1 1 32 32 LYS H H 1 7.93 0.05 . 1 . . . . 33 . . . 5088 1 133 . 1 1 32 32 LYS HA H 1 3.85 0.05 . 1 . . . . 33 . . . 5088 1 134 . 1 1 32 32 LYS HB2 H 1 1.73 0.05 . 1 . . . . 33 . . . 5088 1 135 . 1 1 32 32 LYS HG2 H 1 0.97 0.05 . 2 . . . . 33 . . . 5088 1 136 . 1 1 32 32 LYS HG3 H 1 0.33 0.05 . 2 . . . . 33 . . . 5088 1 137 . 1 1 33 33 TYR H H 1 7.48 0.05 . 1 . . . . 34 . . . 5088 1 138 . 1 1 33 33 TYR HA H 1 4.22 0.05 . 1 . . . . 34 . . . 5088 1 139 . 1 1 33 33 TYR HB2 H 1 3.49 0.05 . 2 . . . . 34 . . . 5088 1 140 . 1 1 33 33 TYR HB3 H 1 2.61 0.05 . 2 . . . . 34 . . . 5088 1 141 . 1 1 33 33 TYR HD1 H 1 7.47 0.05 . 3 . . . . 34 . . . 5088 1 142 . 1 1 33 33 TYR HE1 H 1 7.23 0.05 . 3 . . . . 34 . . . 5088 1 143 . 1 1 34 34 ALA H H 1 7.46 0.05 . 1 . . . . 35 . . . 5088 1 144 . 1 1 34 34 ALA HB1 H 1 1.56 0.05 . 1 . . . . 35 . . . 5088 1 145 . 1 1 34 34 ALA HB2 H 1 1.56 0.05 . 1 . . . . 35 . . . 5088 1 146 . 1 1 34 34 ALA HB3 H 1 1.56 0.05 . 1 . . . . 35 . . . 5088 1 147 . 1 1 36 36 ARG H H 1 7.86 0.05 . 1 . . . . 37 . . . 5088 1 148 . 1 1 36 36 ARG HB2 H 1 2.20 0.05 . 2 . . . . 37 . . . 5088 1 149 . 1 1 36 36 ARG HB3 H 1 2.02 0.05 . 2 . . . . 37 . . . 5088 1 150 . 1 1 36 36 ARG HG2 H 1 1.85 0.05 . 2 . . . . 37 . . . 5088 1 151 . 1 1 36 36 ARG HG3 H 1 1.68 0.05 . 2 . . . . 37 . . . 5088 1 152 . 1 1 36 36 ARG HD2 H 1 3.32 0.05 . 2 . . . . 37 . . . 5088 1 153 . 1 1 36 36 ARG HD3 H 1 2.91 0.05 . 2 . . . . 37 . . . 5088 1 154 . 1 1 36 36 ARG HE H 1 8.19 0.05 . 1 . . . . 37 . . . 5088 1 155 . 1 1 37 37 LYS H H 1 9.25 0.05 . 1 . . . . 38 . . . 5088 1 156 . 1 1 37 37 LYS HA H 1 4.11 0.05 . 1 . . . . 38 . . . 5088 1 157 . 1 1 37 37 LYS HB2 H 1 1.91 0.05 . 2 . . . . 38 . . . 5088 1 158 . 1 1 37 37 LYS HG2 H 1 1.55 0.05 . 2 . . . . 38 . . . 5088 1 159 . 1 1 37 37 LYS HD2 H 1 1.73 0.05 . 2 . . . . 38 . . . 5088 1 160 . 1 1 37 37 LYS HE2 H 1 3.02 0.05 . 2 . . . . 38 . . . 5088 1 161 . 1 1 38 38 ASP H H 1 8.78 0.05 . 1 . . . . 39 . . . 5088 1 162 . 1 1 38 38 ASP HA H 1 5.34 0.05 . 1 . . . . 39 . . . 5088 1 163 . 1 1 38 38 ASP HB2 H 1 3.02 0.05 . 2 . . . . 39 . . . 5088 1 164 . 1 1 38 38 ASP HB3 H 1 2.62 0.05 . 2 . . . . 39 . . . 5088 1 165 . 1 1 39 39 ALA H H 1 7.44 0.05 . 1 . . . . 40 . . . 5088 1 166 . 1 1 39 39 ALA HA H 1 3.78 0.05 . 1 . . . . 40 . . . 5088 1 167 . 1 1 39 39 ALA HB1 H 1 1.73 0.05 . 1 . . . . 40 . . . 5088 1 168 . 1 1 39 39 ALA HB2 H 1 1.73 0.05 . 1 . . . . 40 . . . 5088 1 169 . 1 1 39 39 ALA HB3 H 1 1.73 0.05 . 1 . . . . 40 . . . 5088 1 170 . 1 1 40 40 VAL H H 1 8.45 0.05 . 1 . . . . 41 . . . 5088 1 171 . 1 1 40 40 VAL HA H 1 3.40 0.05 . 1 . . . . 41 . . . 5088 1 172 . 1 1 40 40 VAL HB H 1 2.08 0.05 . 1 . . . . 41 . . . 5088 1 173 . 1 1 40 40 VAL HG11 H 1 1.01 0.05 . 2 . . . . 41 . . . 5088 1 174 . 1 1 40 40 VAL HG12 H 1 1.01 0.05 . 2 . . . . 41 . . . 5088 1 175 . 1 1 40 40 VAL HG13 H 1 1.01 0.05 . 2 . . . . 41 . . . 5088 1 176 . 1 1 41 41 ASP H H 1 7.76 0.05 . 1 . . . . 42 . . . 5088 1 177 . 1 1 41 41 ASP HA H 1 4.30 0.05 . 1 . . . . 42 . . . 5088 1 178 . 1 1 41 41 ASP HB2 H 1 2.60 0.05 . 2 . . . . 42 . . . 5088 1 179 . 1 1 42 42 TYR H H 1 8.53 0.05 . 1 . . . . 43 . . . 5088 1 180 . 1 1 42 42 TYR HA H 1 3.95 0.05 . 1 . . . . 43 . . . 5088 1 181 . 1 1 42 42 TYR HB2 H 1 3.13 0.05 . 2 . . . . 43 . . . 5088 1 182 . 1 1 42 42 TYR HB3 H 1 2.66 0.05 . 2 . . . . 43 . . . 5088 1 183 . 1 1 43 43 LEU H H 1 8.82 0.05 . 1 . . . . 44 . . . 5088 1 184 . 1 1 43 43 LEU HA H 1 3.49 0.05 . 1 . . . . 44 . . . 5088 1 185 . 1 1 43 43 LEU HB2 H 1 2.14 0.05 . 2 . . . . 44 . . . 5088 1 186 . 1 1 43 43 LEU HD11 H 1 1.03 0.05 . 2 . . . . 44 . . . 5088 1 187 . 1 1 43 43 LEU HD12 H 1 1.03 0.05 . 2 . . . . 44 . . . 5088 1 188 . 1 1 43 43 LEU HD13 H 1 1.03 0.05 . 2 . . . . 44 . . . 5088 1 189 . 1 1 44 44 ALA H H 1 8.78 0.05 . 1 . . . . 45 . . . 5088 1 190 . 1 1 44 44 ALA HA H 1 3.78 0.05 . 1 . . . . 45 . . . 5088 1 191 . 1 1 44 44 ALA HB1 H 1 1.35 0.05 . 1 . . . . 45 . . . 5088 1 192 . 1 1 44 44 ALA HB2 H 1 1.35 0.05 . 1 . . . . 45 . . . 5088 1 193 . 1 1 44 44 ALA HB3 H 1 1.35 0.05 . 1 . . . . 45 . . . 5088 1 194 . 1 1 45 45 GLY H H 1 7.34 0.05 . 1 . . . . 46 . . . 5088 1 195 . 1 1 45 45 GLY HA2 H 1 3.60 0.05 . 2 . . . . 46 . . . 5088 1 196 . 1 1 46 46 LYS H H 1 7.12 0.05 . 1 . . . . 47 . . . 5088 1 197 . 1 1 46 46 LYS HA H 1 3.37 0.05 . 1 . . . . 47 . . . 5088 1 198 . 1 1 47 47 ILE H H 1 7.97 0.05 . 1 . . . . 48 . . . 5088 1 199 . 1 1 47 47 ILE HA H 1 1.78 0.05 . 1 . . . . 48 . . . 5088 1 200 . 1 1 47 47 ILE HB H 1 1.63 0.05 . 1 . . . . 48 . . . 5088 1 201 . 1 1 47 47 ILE HG12 H 1 1.30 0.05 . 2 . . . . 48 . . . 5088 1 202 . 1 1 47 47 ILE HG13 H 1 1.19 0.05 . 2 . . . . 48 . . . 5088 1 203 . 1 1 47 47 ILE HG21 H 1 0.56 0.05 . 1 . . . . 48 . . . 5088 1 204 . 1 1 47 47 ILE HG22 H 1 0.56 0.05 . 1 . . . . 48 . . . 5088 1 205 . 1 1 47 47 ILE HG23 H 1 0.56 0.05 . 1 . . . . 48 . . . 5088 1 206 . 1 1 47 47 ILE HD11 H 1 1.19 0.05 . 1 . . . . 48 . . . 5088 1 207 . 1 1 47 47 ILE HD12 H 1 1.19 0.05 . 1 . . . . 48 . . . 5088 1 208 . 1 1 47 47 ILE HD13 H 1 1.19 0.05 . 1 . . . . 48 . . . 5088 1 209 . 1 1 48 48 LYS H H 1 6.80 0.05 . 1 . . . . 49 . . . 5088 1 210 . 1 1 48 48 LYS HA H 1 3.61 0.05 . 1 . . . . 49 . . . 5088 1 211 . 1 1 48 48 LYS HB2 H 1 1.63 0.05 . 2 . . . . 49 . . . 5088 1 212 . 1 1 48 48 LYS HB3 H 1 1.44 0.05 . 2 . . . . 49 . . . 5088 1 213 . 1 1 48 48 LYS HG2 H 1 1.26 0.05 . 2 . . . . 49 . . . 5088 1 214 . 1 1 48 48 LYS HD2 H 1 1.44 0.05 . 2 . . . . 49 . . . 5088 1 215 . 1 1 48 48 LYS HE2 H 1 2.84 0.05 . 2 . . . . 49 . . . 5088 1 216 . 1 1 49 49 LYS H H 1 7.88 0.05 . 1 . . . . 50 . . . 5088 1 217 . 1 1 49 49 LYS HA H 1 3.78 0.05 . 1 . . . . 50 . . . 5088 1 218 . 1 1 49 49 LYS HB2 H 1 1.85 0.05 . 2 . . . . 50 . . . 5088 1 219 . 1 1 49 49 LYS HB3 H 1 1.58 0.05 . 2 . . . . 50 . . . 5088 1 220 . 1 1 49 49 LYS HG2 H 1 1.25 0.05 . 2 . . . . 50 . . . 5088 1 221 . 1 1 49 49 LYS HD2 H 1 1.49 0.05 . 2 . . . . 50 . . . 5088 1 222 . 1 1 49 49 LYS HE2 H 1 2.78 0.05 . 2 . . . . 50 . . . 5088 1 223 . 1 1 50 50 GLY H H 1 6.96 0.05 . 1 . . . . 51 . . . 5088 1 224 . 1 1 50 50 GLY HA2 H 1 2.96 0.05 . 2 . . . . 51 . . . 5088 1 225 . 1 1 50 50 GLY HA3 H 1 1.73 0.05 . 2 . . . . 51 . . . 5088 1 226 . 1 1 51 51 GLY H H 1 7.41 0.05 . 1 . . . . 52 . . . 5088 1 227 . 1 1 51 51 GLY HA2 H 1 4.08 0.05 . 2 . . . . 52 . . . 5088 1 228 . 1 1 51 51 GLY HA3 H 1 3.49 0.05 . 2 . . . . 52 . . . 5088 1 229 . 1 1 52 52 SER H H 1 8.12 0.05 . 1 . . . . 53 . . . 5088 1 230 . 1 1 52 52 SER HA H 1 4.58 0.05 . 1 . . . . 53 . . . 5088 1 231 . 1 1 52 52 SER HB2 H 1 3.65 0.05 . 2 . . . . 53 . . . 5088 1 232 . 1 1 52 52 SER HB3 H 1 3.56 0.05 . 2 . . . . 53 . . . 5088 1 233 . 1 1 53 53 GLY H H 1 8.01 0.05 . 1 . . . . 54 . . . 5088 1 234 . 1 1 53 53 GLY HA2 H 1 4.65 0.05 . 2 . . . . 54 . . . 5088 1 235 . 1 1 53 53 GLY HA3 H 1 3.99 0.05 . 2 . . . . 54 . . . 5088 1 236 . 1 1 54 54 VAL H H 1 10.40 0.05 . 1 . . . . 55 . . . 5088 1 237 . 1 1 54 54 VAL HA H 1 3.78 0.05 . 1 . . . . 55 . . . 5088 1 238 . 1 1 54 54 VAL HB H 1 2.55 0.05 . 1 . . . . 55 . . . 5088 1 239 . 1 1 54 54 VAL HG11 H 1 1.14 0.05 . 2 . . . . 55 . . . 5088 1 240 . 1 1 54 54 VAL HG12 H 1 1.14 0.05 . 2 . . . . 55 . . . 5088 1 241 . 1 1 54 54 VAL HG13 H 1 1.14 0.05 . 2 . . . . 55 . . . 5088 1 242 . 1 1 54 54 VAL HG21 H 1 0.68 0.05 . 2 . . . . 55 . . . 5088 1 243 . 1 1 54 54 VAL HG22 H 1 0.68 0.05 . 2 . . . . 55 . . . 5088 1 244 . 1 1 54 54 VAL HG23 H 1 0.68 0.05 . 2 . . . . 55 . . . 5088 1 245 . 1 1 55 55 TRP H H 1 10.56 0.05 . 1 . . . . 56 . . . 5088 1 246 . 1 1 55 55 TRP HA H 1 4.57 0.05 . 1 . . . . 56 . . . 5088 1 247 . 1 1 55 55 TRP HB2 H 1 3.78 0.05 . 2 . . . . 56 . . . 5088 1 248 . 1 1 55 55 TRP HB3 H 1 3.54 0.05 . 2 . . . . 56 . . . 5088 1 249 . 1 1 55 55 TRP HE3 H 1 8.02 0.05 . 1 . . . . 56 . . . 5088 1 250 . 1 1 55 55 TRP HZ2 H 1 7.03 0.05 . 1 . . . . 56 . . . 5088 1 251 . 1 1 55 55 TRP HZ3 H 1 7.27 0.05 . 1 . . . . 56 . . . 5088 1 252 . 1 1 55 55 TRP HH2 H 1 7.59 0.05 . 1 . . . . 56 . . . 5088 1 253 . 1 1 57 57 SER H H 1 8.93 0.05 . 1 . . . . 58 . . . 5088 1 254 . 1 1 57 57 SER HB2 H 1 4.10 0.05 . 2 . . . . 58 . . . 5088 1 255 . 1 1 57 57 SER HB3 H 1 3.98 0.05 . 2 . . . . 58 . . . 5088 1 256 . 1 1 58 58 VAL H H 1 7.78 0.05 . 1 . . . . 59 . . . 5088 1 257 . 1 1 58 58 VAL HA H 1 4.44 0.05 . 1 . . . . 59 . . . 5088 1 258 . 1 1 58 58 VAL HB H 1 2.30 0.05 . 1 . . . . 59 . . . 5088 1 259 . 1 1 58 58 VAL HG11 H 1 1.36 0.05 . 2 . . . . 59 . . . 5088 1 260 . 1 1 58 58 VAL HG12 H 1 1.36 0.05 . 2 . . . . 59 . . . 5088 1 261 . 1 1 58 58 VAL HG13 H 1 1.36 0.05 . 2 . . . . 59 . . . 5088 1 262 . 1 1 58 58 VAL HG21 H 1 1.29 0.05 . 2 . . . . 59 . . . 5088 1 263 . 1 1 58 58 VAL HG22 H 1 1.29 0.05 . 2 . . . . 59 . . . 5088 1 264 . 1 1 58 58 VAL HG23 H 1 1.29 0.05 . 2 . . . . 59 . . . 5088 1 265 . 1 1 59 59 PRO HB2 H 1 2.18 0.05 . 2 . . . . 60 . . . 5088 1 266 . 1 1 59 59 PRO HB3 H 1 1.47 0.05 . 2 . . . . 60 . . . 5088 1 267 . 1 1 59 59 PRO HG2 H 1 2.08 0.05 . 2 . . . . 60 . . . 5088 1 268 . 1 1 60 60 MET H H 1 8.56 0.05 . 1 . . . . 61 . . . 5088 1 269 . 1 1 60 60 MET HA H 1 3.52 0.05 . 1 . . . . 61 . . . 5088 1 270 . 1 1 60 60 MET HB2 H 1 -0.61 0.05 . 2 . . . . 61 . . . 5088 1 271 . 1 1 60 60 MET HG2 H 1 -1.09 0.05 . 2 . . . . 61 . . . 5088 1 272 . 1 1 61 61 PRO HA H 1 4.32 0.05 . 1 . . . . 62 . . . 5088 1 273 . 1 1 61 61 PRO HB2 H 1 1.85 0.05 . 2 . . . . 62 . . . 5088 1 274 . 1 1 61 61 PRO HB3 H 1 1.44 0.05 . 2 . . . . 62 . . . 5088 1 275 . 1 1 61 61 PRO HG2 H 1 2.21 0.05 . 2 . . . . 62 . . . 5088 1 276 . 1 1 61 61 PRO HG3 H 1 1.96 0.05 . 2 . . . . 62 . . . 5088 1 277 . 1 1 61 61 PRO HD2 H 1 3.85 0.05 . 2 . . . . 62 . . . 5088 1 278 . 1 1 61 61 PRO HD3 H 1 2.50 0.05 . 2 . . . . 62 . . . 5088 1 279 . 1 1 62 62 PRO HA H 1 3.31 0.05 . 1 . . . . 63 . . . 5088 1 280 . 1 1 62 62 PRO HB2 H 1 1.97 0.05 . 2 . . . . 63 . . . 5088 1 281 . 1 1 62 62 PRO HG2 H 1 1.73 0.05 . 2 . . . . 63 . . . 5088 1 282 . 1 1 62 62 PRO HD2 H 1 3.37 0.05 . 2 . . . . 63 . . . 5088 1 283 . 1 1 62 62 PRO HD3 H 1 3.31 0.05 . 2 . . . . 63 . . . 5088 1 284 . 1 1 63 63 GLN H H 1 7.26 0.05 . 1 . . . . 64 . . . 5088 1 285 . 1 1 63 63 GLN HA H 1 4.06 0.05 . 1 . . . . 64 . . . 5088 1 286 . 1 1 63 63 GLN HB2 H 1 1.85 0.05 . 2 . . . . 64 . . . 5088 1 287 . 1 1 63 63 GLN HB3 H 1 1.63 0.05 . 2 . . . . 64 . . . 5088 1 288 . 1 1 63 63 GLN HG2 H 1 1.32 0.05 . 2 . . . . 64 . . . 5088 1 289 . 1 1 63 63 GLN HG3 H 1 1.09 0.05 . 2 . . . . 64 . . . 5088 1 290 . 1 1 63 63 GLN HE21 H 1 6.77 0.05 . 2 . . . . 64 . . . 5088 1 291 . 1 1 63 63 GLN HE22 H 1 6.35 0.05 . 2 . . . . 64 . . . 5088 1 292 . 1 1 64 64 ASN H H 1 8.96 0.05 . 1 . . . . 65 . . . 5088 1 293 . 1 1 64 64 ASN HA H 1 4.38 0.05 . 1 . . . . 65 . . . 5088 1 294 . 1 1 64 64 ASN HB2 H 1 2.91 0.05 . 2 . . . . 65 . . . 5088 1 295 . 1 1 64 64 ASN HB3 H 1 2.67 0.05 . 2 . . . . 65 . . . 5088 1 296 . 1 1 64 64 ASN HD21 H 1 7.68 0.05 . 2 . . . . 65 . . . 5088 1 297 . 1 1 64 64 ASN HD22 H 1 6.92 0.05 . 2 . . . . 65 . . . 5088 1 298 . 1 1 65 65 VAL H H 1 7.44 0.05 . 1 . . . . 66 . . . 5088 1 299 . 1 1 65 65 VAL HB H 1 2.37 0.05 . 1 . . . . 66 . . . 5088 1 300 . 1 1 65 65 VAL HG11 H 1 0.80 0.05 . 2 . . . . 66 . . . 5088 1 301 . 1 1 65 65 VAL HG12 H 1 0.80 0.05 . 2 . . . . 66 . . . 5088 1 302 . 1 1 65 65 VAL HG13 H 1 0.80 0.05 . 2 . . . . 66 . . . 5088 1 303 . 1 1 65 65 VAL HG21 H 1 0.62 0.05 . 2 . . . . 66 . . . 5088 1 304 . 1 1 65 65 VAL HG22 H 1 0.62 0.05 . 2 . . . . 66 . . . 5088 1 305 . 1 1 65 65 VAL HG23 H 1 0.62 0.05 . 2 . . . . 66 . . . 5088 1 306 . 1 1 66 66 THR H H 1 9.17 0.05 . 1 . . . . 67 . . . 5088 1 307 . 1 1 66 66 THR HA H 1 4.19 0.05 . 1 . . . . 67 . . . 5088 1 308 . 1 1 66 66 THR HG21 H 1 1.27 0.05 . 1 . . . . 67 . . . 5088 1 309 . 1 1 66 66 THR HG22 H 1 1.27 0.05 . 1 . . . . 67 . . . 5088 1 310 . 1 1 66 66 THR HG23 H 1 1.27 0.05 . 1 . . . . 67 . . . 5088 1 311 . 1 1 67 67 ASP H H 1 8.91 0.05 . 1 . . . . 68 . . . 5088 1 312 . 1 1 67 67 ASP HA H 1 4.08 0.05 . 1 . . . . 68 . . . 5088 1 313 . 1 1 67 67 ASP HB2 H 1 2.61 0.05 . 2 . . . . 68 . . . 5088 1 314 . 1 1 68 68 ALA H H 1 8.38 0.05 . 1 . . . . 69 . . . 5088 1 315 . 1 1 68 68 ALA HA H 1 3.96 0.05 . 1 . . . . 69 . . . 5088 1 316 . 1 1 68 68 ALA HB1 H 1 1.44 0.05 . 1 . . . . 69 . . . 5088 1 317 . 1 1 68 68 ALA HB2 H 1 1.44 0.05 . 1 . . . . 69 . . . 5088 1 318 . 1 1 68 68 ALA HB3 H 1 1.44 0.05 . 1 . . . . 69 . . . 5088 1 319 . 1 1 70 70 ALA H H 1 8.86 0.05 . 1 . . . . 71 . . . 5088 1 320 . 1 1 70 70 ALA HA H 1 3.84 0.05 . 1 . . . . 71 . . . 5088 1 321 . 1 1 70 70 ALA HB1 H 1 1.56 0.05 . 1 . . . . 71 . . . 5088 1 322 . 1 1 70 70 ALA HB2 H 1 1.56 0.05 . 1 . . . . 71 . . . 5088 1 323 . 1 1 70 70 ALA HB3 H 1 1.56 0.05 . 1 . . . . 71 . . . 5088 1 324 . 1 1 71 71 LYS H H 1 7.95 0.05 . 1 . . . . 72 . . . 5088 1 325 . 1 1 71 71 LYS HA H 1 3.91 0.05 . 1 . . . . 72 . . . 5088 1 326 . 1 1 71 71 LYS HB2 H 1 1.86 0.05 . 2 . . . . 72 . . . 5088 1 327 . 1 1 71 71 LYS HG2 H 1 1.26 0.05 . 2 . . . . 72 . . . 5088 1 328 . 1 1 71 71 LYS HD2 H 1 1.63 0.05 . 2 . . . . 72 . . . 5088 1 329 . 1 1 71 71 LYS HE2 H 1 2.92 0.05 . 2 . . . . 72 . . . 5088 1 330 . 1 1 72 72 GLN H H 1 8.06 0.05 . 1 . . . . 73 . . . 5088 1 331 . 1 1 72 72 GLN HA H 1 3.99 0.05 . 1 . . . . 73 . . . 5088 1 332 . 1 1 72 72 GLN HB2 H 1 2.26 0.05 . 2 . . . . 73 . . . 5088 1 333 . 1 1 72 72 GLN HB3 H 1 2.08 0.05 . 2 . . . . 73 . . . 5088 1 334 . 1 1 72 72 GLN HG2 H 1 2.55 0.05 . 2 . . . . 73 . . . 5088 1 335 . 1 1 72 72 GLN HG3 H 1 2.37 0.05 . 2 . . . . 73 . . . 5088 1 336 . 1 1 72 72 GLN HE21 H 1 7.53 0.05 . 2 . . . . 73 . . . 5088 1 337 . 1 1 72 72 GLN HE22 H 1 6.81 0.05 . 2 . . . . 73 . . . 5088 1 338 . 1 1 73 73 LEU H H 1 8.98 0.05 . 1 . . . . 74 . . . 5088 1 339 . 1 1 73 73 LEU HA H 1 4.14 0.05 . 1 . . . . 74 . . . 5088 1 340 . 1 1 73 73 LEU HB2 H 1 2.38 0.05 . 2 . . . . 74 . . . 5088 1 341 . 1 1 73 73 LEU HB3 H 1 1.67 0.05 . 2 . . . . 74 . . . 5088 1 342 . 1 1 73 73 LEU HG H 1 2.02 0.05 . 1 . . . . 74 . . . 5088 1 343 . 1 1 73 73 LEU HD11 H 1 1.14 0.05 . 2 . . . . 74 . . . 5088 1 344 . 1 1 73 73 LEU HD12 H 1 1.14 0.05 . 2 . . . . 74 . . . 5088 1 345 . 1 1 73 73 LEU HD13 H 1 1.14 0.05 . 2 . . . . 74 . . . 5088 1 346 . 1 1 74 74 ALA H H 1 8.53 0.05 . 1 . . . . 75 . . . 5088 1 347 . 1 1 74 74 ALA HA H 1 3.93 0.05 . 1 . . . . 75 . . . 5088 1 348 . 1 1 74 74 ALA HB1 H 1 1.72 0.05 . 1 . . . . 75 . . . 5088 1 349 . 1 1 74 74 ALA HB2 H 1 1.72 0.05 . 1 . . . . 75 . . . 5088 1 350 . 1 1 74 74 ALA HB3 H 1 1.72 0.05 . 1 . . . . 75 . . . 5088 1 351 . 1 1 75 75 GLN H H 1 8.39 0.05 . 1 . . . . 76 . . . 5088 1 352 . 1 1 75 75 GLN HA H 1 3.79 0.05 . 1 . . . . 76 . . . 5088 1 353 . 1 1 75 75 GLN HB2 H 1 2.36 0.05 . 2 . . . . 76 . . . 5088 1 354 . 1 1 75 75 GLN HB3 H 1 2.13 0.05 . 2 . . . . 76 . . . 5088 1 355 . 1 1 75 75 GLN HG2 H 1 2.63 0.05 . 2 . . . . 76 . . . 5088 1 356 . 1 1 75 75 GLN HG3 H 1 2.36 0.05 . 2 . . . . 76 . . . 5088 1 357 . 1 1 75 75 GLN HE21 H 1 7.41 0.05 . 2 . . . . 76 . . . 5088 1 358 . 1 1 75 75 GLN HE22 H 1 6.93 0.05 . 2 . . . . 76 . . . 5088 1 359 . 1 1 76 76 TRP H H 1 8.13 0.05 . 1 . . . . 77 . . . 5088 1 360 . 1 1 76 76 TRP HA H 1 4.12 0.05 . 1 . . . . 77 . . . 5088 1 361 . 1 1 76 76 TRP HB2 H 1 3.73 0.05 . 2 . . . . 77 . . . 5088 1 362 . 1 1 76 76 TRP HB3 H 1 3.37 0.05 . 2 . . . . 77 . . . 5088 1 363 . 1 1 76 76 TRP HD1 H 1 7.24 0.05 . 1 . . . . 77 . . . 5088 1 364 . 1 1 76 76 TRP HE1 H 1 10.35 0.05 . 1 . . . . 77 . . . 5088 1 365 . 1 1 76 76 TRP HE3 H 1 7.58 0.05 . 1 . . . . 77 . . . 5088 1 366 . 1 1 76 76 TRP HZ2 H 1 6.84 0.05 . 1 . . . . 77 . . . 5088 1 367 . 1 1 76 76 TRP HZ3 H 1 6.49 0.05 . 1 . . . . 77 . . . 5088 1 368 . 1 1 76 76 TRP HH2 H 1 7.36 0.05 . 1 . . . . 77 . . . 5088 1 369 . 1 1 77 77 ILE H H 1 8.85 0.05 . 1 . . . . 78 . . . 5088 1 370 . 1 1 77 77 ILE HA H 1 2.49 0.05 . 1 . . . . 78 . . . 5088 1 371 . 1 1 77 77 ILE HG12 H 1 0.62 0.05 . 2 . . . . 78 . . . 5088 1 372 . 1 1 78 78 LEU H H 1 7.74 0.05 . 1 . . . . 79 . . . 5088 1 373 . 1 1 78 78 LEU HA H 1 3.72 0.05 . 1 . . . . 79 . . . 5088 1 374 . 1 1 78 78 LEU HB2 H 1 1.67 0.05 . 2 . . . . 79 . . . 5088 1 375 . 1 1 78 78 LEU HG H 1 1.67 0.05 . 1 . . . . 79 . . . 5088 1 376 . 1 1 78 78 LEU HD11 H 1 1.01 0.05 . 2 . . . . 79 . . . 5088 1 377 . 1 1 78 78 LEU HD12 H 1 1.01 0.05 . 2 . . . . 79 . . . 5088 1 378 . 1 1 78 78 LEU HD13 H 1 1.01 0.05 . 2 . . . . 79 . . . 5088 1 379 . 1 1 78 78 LEU HD21 H 1 0.86 0.05 . 2 . . . . 79 . . . 5088 1 380 . 1 1 78 78 LEU HD22 H 1 0.86 0.05 . 2 . . . . 79 . . . 5088 1 381 . 1 1 78 78 LEU HD23 H 1 0.86 0.05 . 2 . . . . 79 . . . 5088 1 382 . 1 1 79 79 SER H H 1 7.77 0.05 . 1 . . . . 80 . . . 5088 1 383 . 1 1 79 79 SER HA H 1 4.54 0.05 . 1 . . . . 80 . . . 5088 1 384 . 1 1 79 79 SER HB2 H 1 4.22 0.05 . 2 . . . . 80 . . . 5088 1 385 . 1 1 79 79 SER HB3 H 1 3.87 0.05 . 2 . . . . 80 . . . 5088 1 386 . 1 1 80 80 ILE H H 1 7.24 0.05 . 1 . . . . 81 . . . 5088 1 387 . 1 1 80 80 ILE HA H 1 3.55 0.05 . 1 . . . . 81 . . . 5088 1 388 . 1 1 80 80 ILE HB H 1 1.61 0.05 . 1 . . . . 81 . . . 5088 1 389 . 1 1 80 80 ILE HG12 H 1 0.97 0.05 . 2 . . . . 81 . . . 5088 1 390 . 1 1 80 80 ILE HG13 H 1 0.78 0.05 . 2 . . . . 81 . . . 5088 1 391 . 1 1 80 80 ILE HG21 H 1 0.62 0.05 . 1 . . . . 81 . . . 5088 1 392 . 1 1 80 80 ILE HG22 H 1 0.62 0.05 . 1 . . . . 81 . . . 5088 1 393 . 1 1 80 80 ILE HG23 H 1 0.62 0.05 . 1 . . . . 81 . . . 5088 1 394 . 1 1 80 80 ILE HD11 H 1 -0.09 0.05 . 1 . . . . 81 . . . 5088 1 395 . 1 1 80 80 ILE HD12 H 1 -0.09 0.05 . 1 . . . . 81 . . . 5088 1 396 . 1 1 80 80 ILE HD13 H 1 -0.09 0.05 . 1 . . . . 81 . . . 5088 1 397 . 1 1 81 81 LYS H H 1 7.71 0.05 . 1 . . . . 82 . . . 5088 1 398 . 1 1 81 81 LYS HA H 1 4.01 0.05 . 1 . . . . 82 . . . 5088 1 399 . 1 1 81 81 LYS HE2 H 1 2.97 0.05 . 2 . . . . 82 . . . 5088 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_chemical_shift_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_2 _Assigned_chem_shift_list.Entry_ID 5088 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5088 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 HEC HAB H 1 6.15 0.05 . 1 . . . . . . . . 5088 2 2 . 2 2 1 1 HEC HBB1 H 1 1.96 0.05 . 1 . . . . . . . . 5088 2 3 . 2 2 1 1 HEC HBB2 H 1 1.96 0.05 . 1 . . . . . . . . 5088 2 4 . 2 2 1 1 HEC HAC H 1 6.21 0.05 . 1 . . . . . . . . 5088 2 5 . 2 2 1 1 HEC HBC1 H 1 2.38 0.05 . 1 . . . . . . . . 5088 2 6 . 2 2 1 1 HEC HBC2 H 1 2.38 0.05 . 1 . . . . . . . . 5088 2 7 . 2 2 1 1 HEC HBC3 H 1 2.38 0.05 . 1 . . . . . . . . 5088 2 stop_ save_