################################### # 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 5809 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_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 $sample1 . 5809 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 20 20 HIS H H 1 7.77 0.01 . 1 . . . . . . . . 5809 1 2 . 1 1 20 20 HIS HA H 1 4.41 0.01 . 1 . . . . . . . . 5809 1 3 . 1 1 20 20 HIS HB2 H 1 2.55 0.01 . 2 . . . . . . . . 5809 1 4 . 1 1 20 20 HIS HB3 H 1 2.05 0.01 . 2 . . . . . . . . 5809 1 5 . 1 1 20 20 HIS HD2 H 1 7.32 0.01 . 1 . . . . . . . . 5809 1 6 . 1 1 20 20 HIS HE1 H 1 8.72 0.01 . 1 . . . . . . . . 5809 1 7 . 1 1 21 21 ALA H H 1 7.06 0.01 . 1 . . . . . . . . 5809 1 8 . 1 1 21 21 ALA HA H 1 3.19 0.01 . 1 . . . . . . . . 5809 1 9 . 1 1 21 21 ALA HB1 H 1 1.18 0.01 . 1 . . . . . . . . 5809 1 10 . 1 1 21 21 ALA HB2 H 1 1.18 0.01 . 1 . . . . . . . . 5809 1 11 . 1 1 21 21 ALA HB3 H 1 1.18 0.01 . 1 . . . . . . . . 5809 1 12 . 1 1 22 22 GLY H H 1 8.52 0.01 . 1 . . . . . . . . 5809 1 13 . 1 1 22 22 GLY HA2 H 1 3.7 0.01 . 1 . . . . . . . . 5809 1 14 . 1 1 22 22 GLY HA3 H 1 3.72 0.01 . 1 . . . . . . . . 5809 1 15 . 1 1 23 23 GLU H H 1 7.89 0.01 . 1 . . . . . . . . 5809 1 16 . 1 1 23 23 GLU HA H 1 4.22 0.01 . 1 . . . . . . . . 5809 1 17 . 1 1 24 24 TYR H H 1 8.02 0.01 . 1 . . . . . . . . 5809 1 18 . 1 1 25 25 GLY H H 1 8.95 0.01 . 1 . . . . . . . . 5809 1 19 . 1 1 25 25 GLY HA2 H 1 4.4 0.01 . 2 . . . . . . . . 5809 1 20 . 1 1 25 25 GLY HA3 H 1 4.42 0.01 . 2 . . . . . . . . 5809 1 21 . 1 1 26 26 ALA H H 1 8.4 0.01 . 1 . . . . . . . . 5809 1 22 . 1 1 26 26 ALA HA H 1 5 0.01 . 1 . . . . . . . . 5809 1 23 . 1 1 26 26 ALA HB1 H 1 2.1 0.01 . 1 . . . . . . . . 5809 1 24 . 1 1 26 26 ALA HB2 H 1 2.1 0.01 . 1 . . . . . . . . 5809 1 25 . 1 1 26 26 ALA HB3 H 1 2.1 0.01 . 1 . . . . . . . . 5809 1 26 . 1 1 27 27 GLU H H 1 8.82 0.01 . 1 . . . . . . . . 5809 1 27 . 1 1 28 28 ALA H H 1 8.95 0.01 . 1 . . . . . . . . 5809 1 28 . 1 1 28 28 ALA HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 29 . 1 1 28 28 ALA HB1 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 30 . 1 1 28 28 ALA HB2 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 31 . 1 1 28 28 ALA HB3 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 32 . 1 1 29 29 LEU H H 1 9.01 0.01 . 1 . . . . . . . . 5809 1 33 . 1 1 29 29 LEU HA H 1 6.55 0.01 . 1 . . . . . . . . 5809 1 34 . 1 1 29 29 LEU HB2 H 1 3.3 0.01 . 1 . . . . . . . . 5809 1 35 . 1 1 29 29 LEU HB3 H 1 2.6 0.01 . 1 . . . . . . . . 5809 1 36 . 1 1 29 29 LEU HG H 1 5 0.01 . 1 . . . . . . . . 5809 1 37 . 1 1 29 29 LEU HD11 H 1 5.28 0.01 . 1 . . . . . . . . 5809 1 38 . 1 1 29 29 LEU HD12 H 1 5.28 0.01 . 1 . . . . . . . . 5809 1 39 . 1 1 29 29 LEU HD13 H 1 5.28 0.01 . 1 . . . . . . . . 5809 1 40 . 1 1 29 29 LEU HD21 H 1 6.55 0.01 . 1 . . . . . . . . 5809 1 41 . 1 1 29 29 LEU HD22 H 1 6.55 0.01 . 1 . . . . . . . . 5809 1 42 . 1 1 29 29 LEU HD23 H 1 6.55 0.01 . 1 . . . . . . . . 5809 1 43 . 1 1 30 30 GLU H H 1 8.55 0.01 . 1 . . . . . . . . 5809 1 44 . 1 1 31 31 ARG H H 1 8.66 0.01 . 1 . . . . . . . . 5809 1 45 . 1 1 31 31 ARG HA H 1 4.1 0.01 . 1 . . . . . . . . 5809 1 46 . 1 1 32 32 MET H H 1 8.75 0.01 . 1 . . . . . . . . 5809 1 47 . 1 1 33 33 PHE H H 1 8.98 0.01 . 1 . . . . . . . . 5809 1 48 . 1 1 33 33 PHE HA H 1 4.8 0.01 . 1 . . . . . . . . 5809 1 49 . 1 1 33 33 PHE HB2 H 1 3.3 0.01 . 1 . . . . . . . . 5809 1 50 . 1 1 33 33 PHE HB3 H 1 3.68 0.01 . 1 . . . . . . . . 5809 1 51 . 1 1 33 33 PHE HD1 H 1 8 0.01 . 1 . . . . . . . . 5809 1 52 . 1 1 33 33 PHE HE1 H 1 7.51 0.01 . 1 . . . . . . . . 5809 1 53 . 1 1 33 33 PHE HZ H 1 7.9 0.01 . 1 . . . . . . . . 5809 1 54 . 1 1 34 34 LEU H H 1 8.5 0.01 . 1 . . . . . . . . 5809 1 55 . 1 1 34 34 LEU HA H 1 4.38 0.01 . 1 . . . . . . . . 5809 1 56 . 1 1 35 35 SER H H 1 8.3 0.01 . 1 . . . . . . . . 5809 1 57 . 1 1 35 35 SER HA H 1 4.05 0.01 . 1 . . . . . . . . 5809 1 58 . 1 1 35 35 SER HB2 H 1 3.32 0.01 . 2 . . . . . . . . 5809 1 59 . 1 1 35 35 SER HB3 H 1 3.35 0.01 . 2 . . . . . . . . 5809 1 60 . 1 1 36 36 PHE H H 1 8.33 0.01 . 1 . . . . . . . . 5809 1 61 . 1 1 36 36 PHE HA H 1 4.08 0.01 . 1 . . . . . . . . 5809 1 62 . 1 1 36 36 PHE HB2 H 1 2.63 0.01 . 2 . . . . . . . . 5809 1 63 . 1 1 36 36 PHE HB3 H 1 2.75 0.01 . 2 . . . . . . . . 5809 1 64 . 1 1 36 36 PHE HD1 H 1 7.12 0.01 . 1 . . . . . . . . 5809 1 65 . 1 1 36 36 PHE HE1 H 1 6.82 0.01 . 1 . . . . . . . . 5809 1 66 . 1 1 36 36 PHE HZ H 1 7.16 0.01 . 1 . . . . . . . . 5809 1 67 . 1 1 37 37 PRO HA H 1 3.9 0.01 . 1 . . . . . . . . 5809 1 68 . 1 1 38 38 THR H H 1 7.88 0.01 . 1 . . . . . . . . 5809 1 69 . 1 1 38 38 THR HA H 1 3.7 0.01 . 1 . . . . . . . . 5809 1 70 . 1 1 38 38 THR HB H 1 3.9 0.01 . 1 . . . . . . . . 5809 1 71 . 1 1 38 38 THR HG21 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1 72 . 1 1 38 38 THR HG22 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1 73 . 1 1 38 38 THR HG23 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1 74 . 1 1 39 39 THR H H 1 8.65 0.01 . 1 . . . . . . . . 5809 1 75 . 1 1 39 39 THR HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 1 76 . 1 1 39 39 THR HB H 1 4.15 0.01 . 1 . . . . . . . . 5809 1 77 . 1 1 39 39 THR HG21 H 1 1.08 0.01 . 1 . . . . . . . . 5809 1 78 . 1 1 39 39 THR HG22 H 1 1.08 0.01 . 1 . . . . . . . . 5809 1 79 . 1 1 39 39 THR HG23 H 1 1.08 0.01 . 1 . . . . . . . . 5809 1 80 . 1 1 40 40 LYS H H 1 6.23 0.01 . 1 . . . . . . . . 5809 1 81 . 1 1 40 40 LYS HA H 1 3.9 0.01 . 1 . . . . . . . . 5809 1 82 . 1 1 41 41 THR H H 1 7.55 0.01 . 1 . . . . . . . . 5809 1 83 . 1 1 41 41 THR HA H 1 3.4 0.01 . 1 . . . . . . . . 5809 1 84 . 1 1 41 41 THR HB H 1 3.78 0.01 . 5 . . . . . . . . 5809 1 85 . 1 1 41 41 THR HG21 H 1 0.6 0.01 . 1 . . . . . . . . 5809 1 86 . 1 1 41 41 THR HG22 H 1 0.6 0.01 . 1 . . . . . . . . 5809 1 87 . 1 1 41 41 THR HG23 H 1 0.6 0.01 . 1 . . . . . . . . 5809 1 88 . 1 1 42 42 TYR H H 1 6.88 0.01 . 1 . . . . . . . . 5809 1 89 . 1 1 42 42 TYR HA H 1 3.45 0.01 . 1 . . . . . . . . 5809 1 90 . 1 1 42 42 TYR HB2 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 91 . 1 1 42 42 TYR HB3 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 92 . 1 1 42 42 TYR HD1 H 1 6.17 0.01 . 1 . . . . . . . . 5809 1 93 . 1 1 42 42 TYR HE2 H 1 5.96 0.01 . 1 . . . . . . . . 5809 1 94 . 1 1 42 42 TYR HH H 1 6.88 0.01 . 2 . . . . . . . . 5809 1 95 . 1 1 43 43 PHE H H 1 7.88 0.01 . 1 . . . . . . . . 5809 1 96 . 1 1 43 43 PHE HA H 1 4.15 0.01 . 1 . . . . . . . . 5809 1 97 . 1 1 43 43 PHE HB2 H 1 3.2 0.01 . 1 . . . . . . . . 5809 1 98 . 1 1 43 43 PHE HB3 H 1 2.75 0.01 . 1 . . . . . . . . 5809 1 99 . 1 1 43 43 PHE HD1 H 1 6.84 0.2 . 1 . . . . . . . . 5809 1 100 . 1 1 43 43 PHE HE2 H 1 8.92 0.2 . 1 . . . . . . . . 5809 1 101 . 1 1 43 43 PHE HZ H 1 13.96 0.3 . 1 . . . . . . . . 5809 1 102 . 1 1 44 44 PRO HA H 1 4.55 0.01 . 1 . . . . . . . . 5809 1 103 . 1 1 45 45 HIS H H 1 8.95 0.01 . 1 . . . . . . . . 5809 1 104 . 1 1 45 45 HIS HA H 1 4.88 0.01 . 1 . . . . . . . . 5809 1 105 . 1 1 45 45 HIS HB2 H 1 3.35 0.01 . 1 . . . . . . . . 5809 1 106 . 1 1 45 45 HIS HB3 H 1 3.1 0.01 . 1 . . . . . . . . 5809 1 107 . 1 1 45 45 HIS HD2 H 1 7.18 0.01 . 1 . . . . . . . . 5809 1 108 . 1 1 46 46 PHE H H 1 7.7 0.01 . 1 . . . . . . . . 5809 1 109 . 1 1 46 46 PHE HA H 1 4.55 0.01 . 2 . . . . . . . . 5809 1 110 . 1 1 46 46 PHE HB2 H 1 3.78 0.01 . 1 . . . . . . . . 5809 1 111 . 1 1 46 46 PHE HB3 H 1 2.53 0.01 . 1 . . . . . . . . 5809 1 112 . 1 1 46 46 PHE HD1 H 1 7 0.01 . 1 . . . . . . . . 5809 1 113 . 1 1 46 46 PHE HE2 H 1 7.4 0.01 . 1 . . . . . . . . 5809 1 114 . 1 1 46 46 PHE HZ H 1 7.2 0.01 . 1 . . . . . . . . 5809 1 115 . 1 1 47 47 ASP H H 1 8.4 0.01 . 1 . . . . . . . . 5809 1 116 . 1 1 47 47 ASP HA H 1 4.55 0.01 . 2 . . . . . . . . 5809 1 117 . 1 1 47 47 ASP HB2 H 1 3.06 0.01 . 2 . . . . . . . . 5809 1 118 . 1 1 48 48 LEU H H 1 8.72 0.01 . 1 . . . . . . . . 5809 1 119 . 1 1 48 48 LEU HA H 1 4.7 0.01 . 2 . . . . . . . . 5809 1 120 . 1 1 49 49 SER H H 1 8.6 0.01 . 1 . . . . . . . . 5809 1 121 . 1 1 49 49 SER HA H 1 5.3 0.01 . 1 . . . . . . . . 5809 1 122 . 1 1 49 49 SER HB2 H 1 4.02 0.01 . 2 . . . . . . . . 5809 1 123 . 1 1 49 49 SER HB3 H 1 4.4 0.01 . 2 . . . . . . . . 5809 1 124 . 1 1 50 50 HIS H H 1 8.8 0.01 . 1 . . . . . . . . 5809 1 125 . 1 1 50 50 HIS HA H 1 5.3 0.01 . 1 . . . . . . . . 5809 1 126 . 1 1 50 50 HIS HB2 H 1 3.51 0.01 . 2 . . . . . . . . 5809 1 127 . 1 1 50 50 HIS HB3 H 1 3.11 0.01 . 2 . . . . . . . . 5809 1 128 . 1 1 50 50 HIS HD2 H 1 7.5 0.01 . 1 . . . . . . . . 5809 1 129 . 1 1 51 51 GLY H H 1 8.6 0.01 . 1 . . . . . . . . 5809 1 130 . 1 1 51 51 GLY HA2 H 1 4.1 0.01 . 1 . . . . . . . . 5809 1 131 . 1 1 51 51 GLY HA3 H 1 3.75 0.01 . 1 . . . . . . . . 5809 1 132 . 1 1 52 52 SER H H 1 7.8 0.01 . 1 . . . . . . . . 5809 1 133 . 1 1 52 52 SER HB2 H 1 4.4 0.01 . 2 . . . . . . . . 5809 1 134 . 1 1 52 52 SER HB3 H 1 4.1 0.01 . 2 . . . . . . . . 5809 1 135 . 1 1 53 53 ALA H H 1 9.1 0.01 . 1 . . . . . . . . 5809 1 136 . 1 1 53 53 ALA HA H 1 4.1 0.01 . 1 . . . . . . . . 5809 1 137 . 1 1 53 53 ALA HB1 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 138 . 1 1 53 53 ALA HB2 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 139 . 1 1 53 53 ALA HB3 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 140 . 1 1 54 54 GLN H H 1 8.6 0.01 . 1 . . . . . . . . 5809 1 141 . 1 1 54 54 GLN HA H 1 4.15 0.01 . 1 . . . . . . . . 5809 1 142 . 1 1 55 55 VAL H H 1 8.25 0.01 . 1 . . . . . . . . 5809 1 143 . 1 1 55 55 VAL HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 144 . 1 1 55 55 VAL HB H 1 2.75 0.01 . 1 . . . . . . . . 5809 1 145 . 1 1 55 55 VAL HG11 H 1 2.4 0.01 . 2 . . . . . . . . 5809 1 146 . 1 1 55 55 VAL HG12 H 1 2.4 0.01 . 2 . . . . . . . . 5809 1 147 . 1 1 55 55 VAL HG13 H 1 2.4 0.01 . 2 . . . . . . . . 5809 1 148 . 1 1 55 55 VAL HG21 H 1 1.93 0.01 . 2 . . . . . . . . 5809 1 149 . 1 1 55 55 VAL HG22 H 1 1.93 0.01 . 2 . . . . . . . . 5809 1 150 . 1 1 55 55 VAL HG23 H 1 1.93 0.01 . 2 . . . . . . . . 5809 1 151 . 1 1 56 56 LYS H H 1 8.3 0.01 . 1 . . . . . . . . 5809 1 152 . 1 1 57 57 GLY H H 1 8.67 0.01 . 1 . . . . . . . . 5809 1 153 . 1 1 58 58 HIS H H 1 8.69 0.01 . 1 . . . . . . . . 5809 1 154 . 1 1 58 58 HIS HA H 1 3.98 0.01 . 1 . . . . . . . . 5809 1 155 . 1 1 58 58 HIS HB2 H 1 4.35 0.01 . 1 . . . . . . . . 5809 1 156 . 1 1 58 58 HIS HB3 H 1 3.75 0.01 . 1 . . . . . . . . 5809 1 157 . 1 1 58 58 HIS HD2 H 1 12.79 0.3 . 1 . . . . . . . . 5809 1 158 . 1 1 58 58 HIS HE1 H 1 0.75 0.3 . 1 . . . . . . . . 5809 1 159 . 1 1 59 59 GLY H H 1 9.84 0.01 . 1 . . . . . . . . 5809 1 160 . 1 1 59 59 GLY HA2 H 1 4.32 0.01 . 1 . . . . . . . . 5809 1 161 . 1 1 59 59 GLY HA3 H 1 5 0.01 . 1 . . . . . . . . 5809 1 162 . 1 1 60 60 LYS H H 1 7.37 0.01 . 1 . . . . . . . . 5809 1 163 . 1 1 60 60 LYS HA H 1 3.85 0.01 . 1 . . . . . . . . 5809 1 164 . 1 1 60 60 LYS HB2 H 1 1.35 0.01 . 2 . . . . . . . . 5809 1 165 . 1 1 61 61 LYS H H 1 6.62 0.01 . 1 . . . . . . . . 5809 1 166 . 1 1 61 61 LYS HA H 1 3.01 0.01 . 1 . . . . . . . . 5809 1 167 . 1 1 61 61 LYS HB3 H 1 -0.62 0.01 . 4 . . . . . . . . 5809 1 168 . 1 1 61 61 LYS HG2 H 1 0.34 0.01 . 4 . . . . . . . . 5809 1 169 . 1 1 61 61 LYS HG3 H 1 0.02 0.01 . 4 . . . . . . . . 5809 1 170 . 1 1 61 61 LYS HD2 H 1 0.45 0.01 . 4 . . . . . . . . 5809 1 171 . 1 1 61 61 LYS HE2 H 1 1.6 0.01 . 4 . . . . . . . . 5809 1 172 . 1 1 61 61 LYS HE3 H 1 0.8 0.01 . 4 . . . . . . . . 5809 1 173 . 1 1 62 62 VAL H H 1 6.97 0.01 . 2 . . . . . . . . 5809 1 174 . 1 1 62 62 VAL HA H 1 -0.4 0.01 . 1 . . . . . . . . 5809 1 175 . 1 1 62 62 VAL HB H 1 2.07 0.01 . 1 . . . . . . . . 5809 1 176 . 1 1 62 62 VAL HG11 H 1 0.2 0.3 . 1 . . . . . . . . 5809 1 177 . 1 1 62 62 VAL HG12 H 1 0.2 0.3 . 1 . . . . . . . . 5809 1 178 . 1 1 62 62 VAL HG13 H 1 0.2 0.3 . 1 . . . . . . . . 5809 1 179 . 1 1 62 62 VAL HG21 H 1 1.18 0.3 . 1 . . . . . . . . 5809 1 180 . 1 1 62 62 VAL HG22 H 1 1.18 0.3 . 1 . . . . . . . . 5809 1 181 . 1 1 62 62 VAL HG23 H 1 1.18 0.3 . 1 . . . . . . . . 5809 1 182 . 1 1 63 63 ALA H H 1 7.75 0.01 . 1 . . . . . . . . 5809 1 183 . 1 1 63 63 ALA HA H 1 3.7 0.01 . 1 . . . . . . . . 5809 1 184 . 1 1 63 63 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 5809 1 185 . 1 1 63 63 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 5809 1 186 . 1 1 63 63 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 5809 1 187 . 1 1 64 64 ASP H H 1 8.12 0.01 . 1 . . . . . . . . 5809 1 188 . 1 1 64 64 ASP HA H 1 4.02 0.01 . 1 . . . . . . . . 5809 1 189 . 1 1 64 64 ASP HB2 H 1 2.1 0.01 . 2 . . . . . . . . 5809 1 190 . 1 1 65 65 ALA H H 1 6.72 0.01 . 1 . . . . . . . . 5809 1 191 . 1 1 65 65 ALA HA H 1 3.62 0.01 . 1 . . . . . . . . 5809 1 192 . 1 1 65 65 ALA HB1 H 1 0.02 0.01 . 1 . . . . . . . . 5809 1 193 . 1 1 65 65 ALA HB2 H 1 0.02 0.01 . 1 . . . . . . . . 5809 1 194 . 1 1 65 65 ALA HB3 H 1 0.02 0.01 . 1 . . . . . . . . 5809 1 195 . 1 1 66 66 LEU H H 1 7.23 0.01 . 1 . . . . . . . . 5809 1 196 . 1 1 66 66 LEU HA H 1 3.48 0.01 . 1 . . . . . . . . 5809 1 197 . 1 1 67 67 THR H H 1 8.61 0.01 . 1 . . . . . . . . 5809 1 198 . 1 1 67 67 THR HA H 1 3.5 0.01 . 1 . . . . . . . . 5809 1 199 . 1 1 67 67 THR HB H 1 4.15 0.01 . 1 . . . . . . . . 5809 1 200 . 1 1 67 67 THR HG21 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 201 . 1 1 67 67 THR HG22 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 202 . 1 1 67 67 THR HG23 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 203 . 1 1 68 68 ASN H H 1 7.9 0.01 . 1 . . . . . . . . 5809 1 204 . 1 1 68 68 ASN HA H 1 4.38 0.01 . 1 . . . . . . . . 5809 1 205 . 1 1 68 68 ASN HB2 H 1 2.89 0.01 . 2 . . . . . . . . 5809 1 206 . 1 1 68 68 ASN HB3 H 1 2.7 0.01 . 2 . . . . . . . . 5809 1 207 . 1 1 69 69 ALA H H 1 8.2 0.01 . 1 . . . . . . . . 5809 1 208 . 1 1 69 69 ALA HA H 1 3.8 0.01 . 1 . . . . . . . . 5809 1 209 . 1 1 69 69 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 5809 1 210 . 1 1 69 69 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 5809 1 211 . 1 1 69 69 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 5809 1 212 . 1 1 70 70 VAL H H 1 8.02 0.01 . 1 . . . . . . . . 5809 1 213 . 1 1 70 70 VAL HA H 1 3.01 0.01 . 1 . . . . . . . . 5809 1 214 . 1 1 70 70 VAL HB H 1 1.75 0.01 . 1 . . . . . . . . 5809 1 215 . 1 1 70 70 VAL HG11 H 1 0.6 0.01 . 2 . . . . . . . . 5809 1 216 . 1 1 70 70 VAL HG12 H 1 0.6 0.01 . 2 . . . . . . . . 5809 1 217 . 1 1 70 70 VAL HG13 H 1 0.6 0.01 . 2 . . . . . . . . 5809 1 218 . 1 1 70 70 VAL HG21 H 1 -0.13 0.01 . 2 . . . . . . . . 5809 1 219 . 1 1 70 70 VAL HG22 H 1 -0.13 0.01 . 2 . . . . . . . . 5809 1 220 . 1 1 70 70 VAL HG23 H 1 -0.13 0.01 . 2 . . . . . . . . 5809 1 221 . 1 1 71 71 ALA H H 1 7.58 0.01 . 1 . . . . . . . . 5809 1 222 . 1 1 71 71 ALA HA H 1 3.98 0.01 . 1 . . . . . . . . 5809 1 223 . 1 1 71 71 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1 224 . 1 1 71 71 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1 225 . 1 1 71 71 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1 226 . 1 1 72 72 HIS H H 1 7.55 0.01 . 1 . . . . . . . . 5809 1 227 . 1 1 72 72 HIS HB2 H 1 2.65 0.01 . 2 . . . . . . . . 5809 1 228 . 1 1 72 72 HIS HB3 H 1 2.55 0.01 . 2 . . . . . . . . 5809 1 229 . 1 1 72 72 HIS HD2 H 1 7.45 0.01 . 1 . . . . . . . . 5809 1 230 . 1 1 73 73 VAL H H 1 6.66 0.01 . 1 . . . . . . . . 5809 1 231 . 1 1 73 73 VAL HA H 1 4.06 0.01 . 1 . . . . . . . . 5809 1 232 . 1 1 73 73 VAL HB H 1 2.43 0.01 . 1 . . . . . . . . 5809 1 233 . 1 1 73 73 VAL HG11 H 1 1.08 0.01 . 2 . . . . . . . . 5809 1 234 . 1 1 73 73 VAL HG12 H 1 1.08 0.01 . 2 . . . . . . . . 5809 1 235 . 1 1 73 73 VAL HG13 H 1 1.08 0.01 . 2 . . . . . . . . 5809 1 236 . 1 1 73 73 VAL HG21 H 1 0.95 0.01 . 2 . . . . . . . . 5809 1 237 . 1 1 73 73 VAL HG22 H 1 0.95 0.01 . 2 . . . . . . . . 5809 1 238 . 1 1 73 73 VAL HG23 H 1 0.95 0.01 . 2 . . . . . . . . 5809 1 239 . 1 1 74 74 ASP H H 1 8.26 0.01 . 1 . . . . . . . . 5809 1 240 . 1 1 74 74 ASP HB2 H 1 2.56 0.01 . 2 . . . . . . . . 5809 1 241 . 1 1 75 75 ASP H H 1 8.4 0.01 . 1 . . . . . . . . 5809 1 242 . 1 1 75 75 ASP HB2 H 1 2.7 0.01 . 2 . . . . . . . . 5809 1 243 . 1 1 76 76 MET H H 1 8.68 0.01 . 1 . . . . . . . . 5809 1 244 . 1 1 76 76 MET HA H 1 4.1 0.01 . 1 . . . . . . . . 5809 1 245 . 1 1 77 77 PRO HA H 1 4.11 0.01 . 2 . . . . . . . . 5809 1 246 . 1 1 78 78 ASN H H 1 7.5 0.01 . 1 . . . . . . . . 5809 1 247 . 1 1 78 78 ASN HB2 H 1 2.9 0.01 . 2 . . . . . . . . 5809 1 248 . 1 1 78 78 ASN HB3 H 1 2.81 0.01 . 2 . . . . . . . . 5809 1 249 . 1 1 79 79 ALA H H 1 8.04 0.01 . 1 . . . . . . . . 5809 1 250 . 1 1 79 79 ALA HA H 1 4.11 0.01 . 1 . . . . . . . . 5809 1 251 . 1 1 79 79 ALA HB1 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1 252 . 1 1 79 79 ALA HB2 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1 253 . 1 1 79 79 ALA HB3 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1 254 . 1 1 80 80 LEU H H 1 8.21 0.01 . 1 . . . . . . . . 5809 1 255 . 1 1 80 80 LEU HA H 1 4.15 0.01 . 1 . . . . . . . . 5809 1 256 . 1 1 81 81 SER H H 1 7.6 0.01 . 1 . . . . . . . . 5809 1 257 . 1 1 81 81 SER HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 258 . 1 1 81 81 SER HB2 H 1 4.3 0.01 . 2 . . . . . . . . 5809 1 259 . 1 1 81 81 SER HB3 H 1 4.15 0.01 . 2 . . . . . . . . 5809 1 260 . 1 1 82 82 ALA H H 1 8.97 0.01 . 1 . . . . . . . . 5809 1 261 . 1 1 82 82 ALA HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 262 . 1 1 82 82 ALA HB1 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 263 . 1 1 82 82 ALA HB2 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 264 . 1 1 82 82 ALA HB3 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 265 . 1 1 83 83 LEU H H 1 8.97 0.01 . 1 . . . . . . . . 5809 1 266 . 1 1 83 83 LEU HA H 1 7.38 0.01 . 1 . . . . . . . . 5809 1 267 . 1 1 83 83 LEU HB2 H 1 8.02 0.01 . 1 . . . . . . . . 5809 1 268 . 1 1 83 83 LEU HB3 H 1 3.63 0.01 . 1 . . . . . . . . 5809 1 269 . 1 1 83 83 LEU HG H 1 2.67 0.01 . 1 . . . . . . . . 5809 1 270 . 1 1 83 83 LEU HD11 H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 271 . 1 1 83 83 LEU HD12 H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 272 . 1 1 83 83 LEU HD13 H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 273 . 1 1 83 83 LEU HD21 H 1 1.23 0.01 . 1 . . . . . . . . 5809 1 274 . 1 1 83 83 LEU HD22 H 1 1.23 0.01 . 1 . . . . . . . . 5809 1 275 . 1 1 83 83 LEU HD23 H 1 1.23 0.01 . 1 . . . . . . . . 5809 1 276 . 1 1 84 84 SER H H 1 10.53 0.01 . 1 . . . . . . . . 5809 1 277 . 1 1 84 84 SER HA H 1 6.94 0.01 . 1 . . . . . . . . 5809 1 278 . 1 1 84 84 SER HB2 H 1 5.13 0.01 . 1 . . . . . . . . 5809 1 279 . 1 1 84 84 SER HB3 H 1 5.2 0.01 . 1 . . . . . . . . 5809 1 280 . 1 1 85 85 ASP H H 1 9.24 0.01 . 1 . . . . . . . . 5809 1 281 . 1 1 85 85 ASP HA H 1 5.4 0.01 . 1 . . . . . . . . 5809 1 282 . 1 1 85 85 ASP HB2 H 1 3.76 0.01 . 1 . . . . . . . . 5809 1 283 . 1 1 85 85 ASP HB3 H 1 3.76 0.01 . 1 . . . . . . . . 5809 1 284 . 1 1 86 86 LEU H H 1 9.96 0.01 . 1 . . . . . . . . 5809 1 285 . 1 1 86 86 LEU HA H 1 5.74 0.01 . 1 . . . . . . . . 5809 1 286 . 1 1 86 86 LEU HB2 H 1 6.18 0.01 . 1 . . . . . . . . 5809 1 287 . 1 1 86 86 LEU HB3 H 1 3.81 0.01 . 1 . . . . . . . . 5809 1 288 . 1 1 86 86 LEU HG H 1 5.07 0.01 . 1 . . . . . . . . 5809 1 289 . 1 1 86 86 LEU HD11 H 1 1.98 0.01 . 1 . . . . . . . . 5809 1 290 . 1 1 86 86 LEU HD12 H 1 1.98 0.01 . 1 . . . . . . . . 5809 1 291 . 1 1 86 86 LEU HD13 H 1 1.98 0.01 . 1 . . . . . . . . 5809 1 292 . 1 1 86 86 LEU HD21 H 1 1.65 0.01 . 1 . . . . . . . . 5809 1 293 . 1 1 86 86 LEU HD22 H 1 1.65 0.01 . 1 . . . . . . . . 5809 1 294 . 1 1 86 86 LEU HD23 H 1 1.65 0.01 . 1 . . . . . . . . 5809 1 295 . 1 1 87 87 HIS H H 1 13.08 0.1 . 1 . . . . . . . . 5809 1 296 . 1 1 87 87 HIS HA H 1 7.83 0.4 . 1 . . . . . . . . 5809 1 297 . 1 1 87 87 HIS HB2 H 1 9.9 0.3 . 1 . . . . . . . . 5809 1 298 . 1 1 87 87 HIS HB3 H 1 6.76 0.6 . 1 . . . . . . . . 5809 1 299 . 1 1 87 87 HIS HD2 H 1 17.1 0.4 . 1 . . . . . . . . 5809 1 300 . 1 1 87 87 HIS HE1 H 1 -2.2 3 . 1 . . . . . . . . 5809 1 301 . 1 1 87 87 HIS HE2 H 1 21.1 0.3 . 1 . . . . . . . . 5809 1 302 . 1 1 88 88 ALA H H 1 10.96 0.01 . 1 . . . . . . . . 5809 1 303 . 1 1 88 88 ALA HA H 1 5.2 0.01 . 1 . . . . . . . . 5809 1 304 . 1 1 88 88 ALA HB1 H 1 1.94 0.01 . 1 . . . . . . . . 5809 1 305 . 1 1 88 88 ALA HB2 H 1 1.94 0.01 . 1 . . . . . . . . 5809 1 306 . 1 1 88 88 ALA HB3 H 1 1.94 0.01 . 1 . . . . . . . . 5809 1 307 . 1 1 89 89 HIS H H 1 8.74 0.01 . 1 . . . . . . . . 5809 1 308 . 1 1 89 89 HIS HA H 1 5.33 0.01 . 1 . . . . . . . . 5809 1 309 . 1 1 89 89 HIS HB2 H 1 4.05 0.01 . 2 . . . . . . . . 5809 1 310 . 1 1 89 89 HIS HB3 H 1 4.9 0.01 . 2 . . . . . . . . 5809 1 311 . 1 1 89 89 HIS HD2 H 1 7.69 0.01 . 1 . . . . . . . . 5809 1 312 . 1 1 90 90 LYS H H 1 8.4 0.01 . 1 . . . . . . . . 5809 1 313 . 1 1 90 90 LYS HA H 1 5.33 0.01 . 1 . . . . . . . . 5809 1 314 . 1 1 91 91 LEU H H 1 9.09 0.01 . 1 . . . . . . . . 5809 1 315 . 1 1 91 91 LEU HA H 1 4.07 0.01 . 1 . . . . . . . . 5809 1 316 . 1 1 91 91 LEU HB2 H 1 0.85 0.01 . 2 . . . . . . . . 5809 1 317 . 1 1 91 91 LEU HB3 H 1 1.76 0.01 . 2 . . . . . . . . 5809 1 318 . 1 1 91 91 LEU HG H 1 2.06 0.01 . 1 . . . . . . . . 5809 1 319 . 1 1 91 91 LEU HD11 H 1 0.34 0.01 . 1 . . . . . . . . 5809 1 320 . 1 1 91 91 LEU HD12 H 1 0.34 0.01 . 1 . . . . . . . . 5809 1 321 . 1 1 91 91 LEU HD13 H 1 0.34 0.01 . 1 . . . . . . . . 5809 1 322 . 1 1 91 91 LEU HD21 H 1 0.73 0.01 . 1 . . . . . . . . 5809 1 323 . 1 1 91 91 LEU HD22 H 1 0.73 0.01 . 1 . . . . . . . . 5809 1 324 . 1 1 91 91 LEU HD23 H 1 0.73 0.01 . 1 . . . . . . . . 5809 1 325 . 1 1 92 92 ARG H H 1 7 0.01 . 1 . . . . . . . . 5809 1 326 . 1 1 92 92 ARG HA H 1 4.03 0.01 . 1 . . . . . . . . 5809 1 327 . 1 1 93 93 VAL H H 1 7.6 0.01 . 1 . . . . . . . . 5809 1 328 . 1 1 93 93 VAL HA H 1 2.17 0.01 . 1 . . . . . . . . 5809 1 329 . 1 1 93 93 VAL HB H 1 0.04 0.01 . 1 . . . . . . . . 5809 1 330 . 1 1 93 93 VAL HG11 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 1 331 . 1 1 93 93 VAL HG12 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 1 332 . 1 1 93 93 VAL HG13 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 1 333 . 1 1 93 93 VAL HG21 H 1 -3 0.3 . 1 . . . . . . . . 5809 1 334 . 1 1 93 93 VAL HG22 H 1 -3 0.3 . 1 . . . . . . . . 5809 1 335 . 1 1 93 93 VAL HG23 H 1 -3 0.3 . 1 . . . . . . . . 5809 1 336 . 1 1 94 94 ASP H H 1 6.55 0.01 . 1 . . . . . . . . 5809 1 337 . 1 1 94 94 ASP HA H 1 4.08 0.01 . 1 . . . . . . . . 5809 1 338 . 1 1 94 94 ASP HB2 H 1 1.98 0.01 . 2 . . . . . . . . 5809 1 339 . 1 1 94 94 ASP HB3 H 1 3.6 0.01 . 2 . . . . . . . . 5809 1 340 . 1 1 95 95 PRO HA H 1 3.35 0.01 . 1 . . . . . . . . 5809 1 341 . 1 1 96 96 VAL H H 1 8.2 0.01 . 1 . . . . . . . . 5809 1 342 . 1 1 96 96 VAL HA H 1 3.4 0.01 . 1 . . . . . . . . 5809 1 343 . 1 1 96 96 VAL HB H 1 1.7 0.01 . 1 . . . . . . . . 5809 1 344 . 1 1 96 96 VAL HG11 H 1 0.53 0.01 . 2 . . . . . . . . 5809 1 345 . 1 1 96 96 VAL HG12 H 1 0.53 0.01 . 2 . . . . . . . . 5809 1 346 . 1 1 96 96 VAL HG13 H 1 0.53 0.01 . 2 . . . . . . . . 5809 1 347 . 1 1 96 96 VAL HG21 H 1 0.4 0.01 . 2 . . . . . . . . 5809 1 348 . 1 1 96 96 VAL HG22 H 1 0.4 0.01 . 2 . . . . . . . . 5809 1 349 . 1 1 96 96 VAL HG23 H 1 0.4 0.01 . 2 . . . . . . . . 5809 1 350 . 1 1 97 97 ASN H H 1 7.12 0.01 . 1 . . . . . . . . 5809 1 351 . 1 1 97 97 ASN HA H 1 3.35 0.01 . 1 . . . . . . . . 5809 1 352 . 1 1 97 97 ASN HB2 H 1 0.5 0.01 . 2 . . . . . . . . 5809 1 353 . 1 1 97 97 ASN HB3 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1 354 . 1 1 98 98 PHE H H 1 6.5 0.01 . 1 . . . . . . . . 5809 1 355 . 1 1 98 98 PHE HA H 1 1.94 0.01 . 1 . . . . . . . . 5809 1 356 . 1 1 98 98 PHE HB2 H 1 2.2 0.01 . 2 . . . . . . . . 5809 1 357 . 1 1 98 98 PHE HB3 H 1 2.1 0.01 . 2 . . . . . . . . 5809 1 358 . 1 1 98 98 PHE HD1 H 1 5.32 0.01 . 1 . . . . . . . . 5809 1 359 . 1 1 98 98 PHE HE1 H 1 4.4 0.01 . 1 . . . . . . . . 5809 1 360 . 1 1 98 98 PHE HZ H 1 6.5 0.01 . 1 . . . . . . . . 5809 1 361 . 1 1 99 99 LYS H H 1 7.35 0.01 . 1 . . . . . . . . 5809 1 362 . 1 1 99 99 LYS HA H 1 3.59 0.01 . 1 . . . . . . . . 5809 1 363 . 1 1 100 100 LEU H H 1 7.56 0.01 . 1 . . . . . . . . 5809 1 364 . 1 1 100 100 LEU HA H 1 3.75 0.01 . 1 . . . . . . . . 5809 1 365 . 1 1 101 101 LEU H H 1 7.6 0.01 . 1 . . . . . . . . 5809 1 366 . 1 1 101 101 LEU HA H 1 4.44 0.01 . 1 . . . . . . . . 5809 1 367 . 1 1 101 101 LEU HB2 H 1 1.4 0.01 . 2 . . . . . . . . 5809 1 368 . 1 1 101 101 LEU HB3 H 1 2.75 0.01 . 2 . . . . . . . . 5809 1 369 . 1 1 101 101 LEU HG H 1 1.71 0.01 . 1 . . . . . . . . 5809 1 370 . 1 1 101 101 LEU HD11 H 1 2.06 0.01 . 2 . . . . . . . . 5809 1 371 . 1 1 101 101 LEU HD12 H 1 2.06 0.01 . 2 . . . . . . . . 5809 1 372 . 1 1 101 101 LEU HD13 H 1 2.06 0.01 . 2 . . . . . . . . 5809 1 373 . 1 1 101 101 LEU HD21 H 1 2 0.01 . 2 . . . . . . . . 5809 1 374 . 1 1 101 101 LEU HD22 H 1 2 0.01 . 2 . . . . . . . . 5809 1 375 . 1 1 101 101 LEU HD23 H 1 2 0.01 . 2 . . . . . . . . 5809 1 376 . 1 1 102 102 SER H H 1 7.6 0.01 . 1 . . . . . . . . 5809 1 377 . 1 1 102 102 SER HA H 1 4.05 0.01 . 1 . . . . . . . . 5809 1 378 . 1 1 102 102 SER HB2 H 1 3.8 0.01 . 2 . . . . . . . . 5809 1 379 . 1 1 102 102 SER HB3 H 1 3.25 0.01 . 2 . . . . . . . . 5809 1 380 . 1 1 103 103 HIS H H 1 7.86 0.01 . 1 . . . . . . . . 5809 1 381 . 1 1 103 103 HIS HA H 1 4.2 0.01 . 1 . . . . . . . . 5809 1 382 . 1 1 103 103 HIS HB2 H 1 2.82 0.01 . 2 . . . . . . . . 5809 1 383 . 1 1 103 103 HIS HB3 H 1 2.4 0.01 . 2 . . . . . . . . 5809 1 384 . 1 1 103 103 HIS HD2 H 1 7.5 0.01 . 1 . . . . . . . . 5809 1 385 . 1 1 128 128 PHE H H 1 8.94 0.01 . 1 . . . . . . . . 5809 1 386 . 1 1 128 128 PHE HA H 1 3.7 0.01 . 1 . . . . . . . . 5809 1 387 . 1 1 128 128 PHE HB2 H 1 3.25 0.01 . 2 . . . . . . . . 5809 1 388 . 1 1 128 128 PHE HD1 H 1 6.85 0.01 . 1 . . . . . . . . 5809 1 389 . 1 1 128 128 PHE HE2 H 1 6.62 0.01 . 1 . . . . . . . . 5809 1 390 . 1 1 129 129 LEU H H 1 8.48 0.01 . 1 . . . . . . . . 5809 1 391 . 1 1 129 129 LEU HA H 1 3.98 0.01 . 1 . . . . . . . . 5809 1 392 . 1 1 130 130 ALA H H 1 7.9 0.01 . 1 . . . . . . . . 5809 1 393 . 1 1 130 130 ALA HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 1 394 . 1 1 130 130 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . 5809 1 395 . 1 1 130 130 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . 5809 1 396 . 1 1 130 130 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . 5809 1 397 . 1 1 131 131 SER H H 1 7.9 0.01 . 1 . . . . . . . . 5809 1 398 . 1 1 131 131 SER HA H 1 4.14 0.01 . 1 . . . . . . . . 5809 1 399 . 1 1 131 131 SER HB2 H 1 3.8 0.01 . 1 . . . . . . . . 5809 1 400 . 1 1 131 131 SER HB3 H 1 3.45 0.01 . 1 . . . . . . . . 5809 1 401 . 1 1 132 132 VAL H H 1 8.02 0.01 . 1 . . . . . . . . 5809 1 402 . 1 1 132 132 VAL HA H 1 3.18 0.01 . 1 . . . . . . . . 5809 1 403 . 1 1 132 132 VAL HB H 1 1.48 0.01 . 1 . . . . . . . . 5809 1 404 . 1 1 132 132 VAL HG11 H 1 0.04 0.01 . 1 . . . . . . . . 5809 1 405 . 1 1 132 132 VAL HG12 H 1 0.04 0.01 . 1 . . . . . . . . 5809 1 406 . 1 1 132 132 VAL HG13 H 1 0.04 0.01 . 1 . . . . . . . . 5809 1 407 . 1 1 132 132 VAL HG21 H 1 0.36 0.01 . 1 . . . . . . . . 5809 1 408 . 1 1 132 132 VAL HG22 H 1 0.36 0.01 . 1 . . . . . . . . 5809 1 409 . 1 1 132 132 VAL HG23 H 1 0.36 0.01 . 1 . . . . . . . . 5809 1 410 . 1 1 133 133 SER H H 1 7.15 0.01 . 1 . . . . . . . . 5809 1 411 . 1 1 133 133 SER HA H 1 3.9 0.01 . 1 . . . . . . . . 5809 1 412 . 1 1 133 133 SER HB2 H 1 3.6 0.01 . 2 . . . . . . . . 5809 1 413 . 1 1 133 133 SER HB3 H 1 3.13 0.01 . 2 . . . . . . . . 5809 1 414 . 1 1 134 134 THR H H 1 8.02 0.01 . 1 . . . . . . . . 5809 1 415 . 1 1 134 134 THR HA H 1 3.72 0.01 . 1 . . . . . . . . 5809 1 416 . 1 1 134 134 THR HB H 1 4.01 0.01 . 1 . . . . . . . . 5809 1 417 . 1 1 134 134 THR HG21 H 1 1.36 0.01 . 1 . . . . . . . . 5809 1 418 . 1 1 134 134 THR HG22 H 1 1.36 0.01 . 1 . . . . . . . . 5809 1 419 . 1 1 134 134 THR HG23 H 1 1.36 0.01 . 1 . . . . . . . . 5809 1 420 . 1 1 135 135 VAL H H 1 7.88 0.01 . 1 . . . . . . . . 5809 1 421 . 1 1 135 135 VAL HA H 1 4.14 0.01 . 1 . . . . . . . . 5809 1 422 . 1 1 135 135 VAL HB H 1 2.3 0.01 . 1 . . . . . . . . 5809 1 423 . 1 1 135 135 VAL HG11 H 1 1.51 0.01 . 2 . . . . . . . . 5809 1 424 . 1 1 135 135 VAL HG12 H 1 1.51 0.01 . 2 . . . . . . . . 5809 1 425 . 1 1 135 135 VAL HG13 H 1 1.51 0.01 . 2 . . . . . . . . 5809 1 426 . 1 1 135 135 VAL HG21 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1 427 . 1 1 135 135 VAL HG22 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1 428 . 1 1 135 135 VAL HG23 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1 429 . 1 1 136 136 LEU H H 1 8.2 0.01 . 1 . . . . . . . . 5809 1 430 . 1 1 136 136 LEU HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 431 . 1 1 136 136 LEU HB2 H 1 3.2 0.01 . 2 . . . . . . . . 5809 1 432 . 1 1 136 136 LEU HB3 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1 433 . 1 1 136 136 LEU HG H 1 1.8 0.01 . 1 . . . . . . . . 5809 1 434 . 1 1 136 136 LEU HD11 H 1 0.25 0.01 . 1 . . . . . . . . 5809 1 435 . 1 1 136 136 LEU HD12 H 1 0.25 0.01 . 1 . . . . . . . . 5809 1 436 . 1 1 136 136 LEU HD13 H 1 0.25 0.01 . 1 . . . . . . . . 5809 1 437 . 1 1 136 136 LEU HD21 H 1 2.3 0.01 . 1 . . . . . . . . 5809 1 438 . 1 1 136 136 LEU HD22 H 1 2.3 0.01 . 1 . . . . . . . . 5809 1 439 . 1 1 136 136 LEU HD23 H 1 2.3 0.01 . 1 . . . . . . . . 5809 1 440 . 1 1 137 137 THR H H 1 8.75 0.01 . 1 . . . . . . . . 5809 1 441 . 1 1 137 137 THR HG21 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1 442 . 1 1 137 137 THR HG22 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1 443 . 1 1 137 137 THR HG23 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1 444 . 1 1 138 138 SER H H 1 7.8 0.01 . 1 . . . . . . . . 5809 1 445 . 1 1 138 138 SER HA H 1 4.42 0.01 . 1 . . . . . . . . 5809 1 446 . 1 1 138 138 SER HB2 H 1 4.05 0.01 . 2 . . . . . . . . 5809 1 447 . 1 1 138 138 SER HB3 H 1 4 0.01 . 2 . . . . . . . . 5809 1 448 . 1 1 139 139 LYS H H 1 8.7 0.01 . 1 . . . . . . . . 5809 1 449 . 1 1 140 140 TYR H H 1 8.3 0.01 . 1 . . . . . . . . 5809 1 450 . 1 1 140 140 TYR HA H 1 4.33 0.01 . 1 . . . . . . . . 5809 1 451 . 1 1 140 140 TYR HB2 H 1 3.3 0.01 . 2 . . . . . . . . 5809 1 452 . 1 1 140 140 TYR HB3 H 1 2.95 0.01 . 2 . . . . . . . . 5809 1 453 . 1 1 140 140 TYR HD1 H 1 7.58 0.01 . 1 . . . . . . . . 5809 1 454 . 1 1 140 140 TYR HE2 H 1 7.33 0.01 . 1 . . . . . . . . 5809 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 167 5809 1 1 168 5809 1 1 169 5809 1 1 170 5809 1 1 171 5809 1 1 172 5809 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 5809 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_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 $sample1 . 5809 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 . 4 3 1 1 HEM_ox 1HMB H 1 16.35 0.2 . 1 . . . . . . . . 5809 2 2 . 4 3 1 1 HEM_ox 2HMB H 1 16.35 0.2 . 1 . . . . . . . . 5809 2 3 . 4 3 1 1 HEM_ox 3HMB H 1 16.35 0.2 . 1 . . . . . . . . 5809 2 4 . 4 3 1 1 HEM_ox 1HMC H 1 8.12 0.2 . 1 . . . . . . . . 5809 2 5 . 4 3 1 1 HEM_ox 2HMC H 1 8.12 0.2 . 1 . . . . . . . . 5809 2 6 . 4 3 1 1 HEM_ox 3HMC H 1 8.12 0.2 . 1 . . . . . . . . 5809 2 7 . 4 3 1 1 HEM_ox 1HMD H 1 22.01 0.2 . 1 . . . . . . . . 5809 2 8 . 4 3 1 1 HEM_ox 2HMD H 1 22.01 0.2 . 1 . . . . . . . . 5809 2 9 . 4 3 1 1 HEM_ox 3HMD H 1 22.01 0.2 . 1 . . . . . . . . 5809 2 10 . 4 3 1 1 HEM_ox 1HMA H 1 8.99 0.2 . 1 . . . . . . . . 5809 2 11 . 4 3 1 1 HEM_ox 2HMA H 1 8.99 0.2 . 1 . . . . . . . . 5809 2 12 . 4 3 1 1 HEM_ox 3HMA H 1 8.99 0.2 . 1 . . . . . . . . 5809 2 13 . 4 3 1 1 HEM_ox HAB H 1 14.26 0.2 . 1 . . . . . . . . 5809 2 14 . 4 3 1 1 HEM_ox 1HBB H 1 -3.04 0.2 . 1 . . . . . . . . 5809 2 15 . 4 3 1 1 HEM_ox 2HBB H 1 -2.87 0.2 . 1 . . . . . . . . 5809 2 16 . 4 3 1 1 HEM_ox HAC H 1 7.29 0.2 . 1 . . . . . . . . 5809 2 17 . 4 3 1 1 HEM_ox 1HBC H 1 -0.29 0.2 . 1 . . . . . . . . 5809 2 18 . 4 3 1 1 HEM_ox 2HBC H 1 0.71 0.2 . 1 . . . . . . . . 5809 2 19 . 4 3 1 1 HEM_ox 1HAD H 1 14.73 0.2 . 1 . . . . . . . . 5809 2 20 . 4 3 1 1 HEM_ox 2HAD H 1 9.55 0.2 . 1 . . . . . . . . 5809 2 21 . 4 3 1 1 HEM_ox 1HBD H 1 0.08 0.2 . 1 . . . . . . . . 5809 2 22 . 4 3 1 1 HEM_ox 2HBD H 1 -1.67 0.2 . 1 . . . . . . . . 5809 2 23 . 4 3 1 1 HEM_ox 1HAA H 1 1.53 0.2 . 1 . . . . . . . . 5809 2 24 . 4 3 1 1 HEM_ox 2HAA H 1 3.02 0.2 . 1 . . . . . . . . 5809 2 25 . 4 3 1 1 HEM_ox 1HBA H 1 -0.76 0.2 . 1 . . . . . . . . 5809 2 26 . 4 3 1 1 HEM_ox 2HBA H 1 -0.87 0.2 . 1 . . . . . . . . 5809 2 27 . 4 3 1 1 HEM_ox HHC H 1 1.56 0.4 . 1 . . . . . . . . 5809 2 28 . 4 3 1 1 HEM_ox HHD H 1 3.46 0.4 . 1 . . . . . . . . 5809 2 29 . 4 3 1 1 HEM_ox HHA H 1 3.5 0.4 . 1 . . . . . . . . 5809 2 30 . 4 3 1 1 HEM_ox HHB H 1 1.85 0.4 . 1 . . . . . . . . 5809 2 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5809 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_2 _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 $sample1 . 5809 3 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 20 20 HIS H H 1 7.76 0.01 . 1 . . . . . . . . 5809 3 2 . 1 1 20 20 HIS HA H 1 4.4 0.01 . 1 . . . . . . . . 5809 3 3 . 1 1 20 20 HIS HB2 H 1 2.38 0.01 . 1 . . . . . . . . 5809 3 4 . 1 1 20 20 HIS HB3 H 1 2.12 0.01 . 1 . . . . . . . . 5809 3 5 . 1 1 20 20 HIS HD2 H 1 7.3 0.01 . 1 . . . . . . . . 5809 3 6 . 1 1 21 21 ALA H H 1 6.98 0.01 . 1 . . . . . . . . 5809 3 7 . 1 1 21 21 ALA HA H 1 3.2 0.01 . 1 . . . . . . . . 5809 3 8 . 1 1 22 22 GLY H H 1 8.58 0.01 . 1 . . . . . . . . 5809 3 9 . 1 1 22 22 GLY HA2 H 1 3.72 0.01 . 1 . . . . . . . . 5809 3 10 . 1 1 22 22 GLY HA3 H 1 3.8 0.01 . 1 . . . . . . . . 5809 3 11 . 1 1 23 23 GLU H H 1 8 0.01 . 1 . . . . . . . . 5809 3 12 . 1 1 23 23 GLU HA H 1 4.25 0.01 . 1 . . . . . . . . 5809 3 13 . 1 1 24 24 TYR H H 1 7.94 0.01 . 1 . . . . . . . . 5809 3 14 . 1 1 25 25 GLY H H 1 9.08 0.01 . 1 . . . . . . . . 5809 3 15 . 1 1 25 25 GLY HA2 H 1 4.11 0.01 . 2 . . . . . . . . 5809 3 16 . 1 1 25 25 GLY HA3 H 1 4.16 0.01 . 2 . . . . . . . . 5809 3 17 . 1 1 26 26 ALA H H 1 8.28 0.01 . 1 . . . . . . . . 5809 3 18 . 1 1 26 26 ALA HA H 1 4.98 0.01 . 1 . . . . . . . . 5809 3 19 . 1 1 26 26 ALA HB1 H 1 2.07 0.01 . 1 . . . . . . . . 5809 3 20 . 1 1 26 26 ALA HB2 H 1 2.07 0.01 . 1 . . . . . . . . 5809 3 21 . 1 1 26 26 ALA HB3 H 1 2.07 0.01 . 1 . . . . . . . . 5809 3 22 . 1 1 27 27 GLU H H 1 8.81 0.01 . 1 . . . . . . . . 5809 3 23 . 1 1 27 27 GLU HA H 1 4.16 0.01 . 1 . . . . . . . . 5809 3 24 . 1 1 28 28 ALA H H 1 9.08 0.01 . 1 . . . . . . . . 5809 3 25 . 1 1 28 28 ALA HA H 1 5.05 0.01 . 1 . . . . . . . . 5809 3 26 . 1 1 28 28 ALA HB1 H 1 2.03 0.01 . 1 . . . . . . . . 5809 3 27 . 1 1 28 28 ALA HB2 H 1 2.03 0.01 . 1 . . . . . . . . 5809 3 28 . 1 1 28 28 ALA HB3 H 1 2.03 0.01 . 1 . . . . . . . . 5809 3 29 . 1 1 29 29 LEU H H 1 9.08 0.01 . 1 . . . . . . . . 5809 3 30 . 1 1 29 29 LEU HA H 1 6.52 0.01 . 1 . . . . . . . . 5809 3 31 . 1 1 29 29 LEU HB2 H 1 3.48 0.01 . 1 . . . . . . . . 5809 3 32 . 1 1 29 29 LEU HB3 H 1 2.69 0.01 . 1 . . . . . . . . 5809 3 33 . 1 1 29 29 LEU HG H 1 4.75 0.01 . 1 . . . . . . . . 5809 3 34 . 1 1 29 29 LEU HD11 H 1 5.26 0.01 . 1 . . . . . . . . 5809 3 35 . 1 1 29 29 LEU HD12 H 1 5.26 0.01 . 1 . . . . . . . . 5809 3 36 . 1 1 29 29 LEU HD13 H 1 5.26 0.01 . 1 . . . . . . . . 5809 3 37 . 1 1 29 29 LEU HD21 H 1 6.52 0.01 . 1 . . . . . . . . 5809 3 38 . 1 1 29 29 LEU HD22 H 1 6.52 0.01 . 1 . . . . . . . . 5809 3 39 . 1 1 29 29 LEU HD23 H 1 6.52 0.01 . 1 . . . . . . . . 5809 3 40 . 1 1 30 30 GLU H H 1 8.58 0.01 . 1 . . . . . . . . 5809 3 41 . 1 1 31 31 ARG H H 1 8.7 0.01 . 1 . . . . . . . . 5809 3 42 . 1 1 31 31 ARG HA H 1 4.12 0.01 . 1 . . . . . . . . 5809 3 43 . 1 1 32 32 MET H H 1 8.95 0.01 . 1 . . . . . . . . 5809 3 44 . 1 1 33 33 PHE H H 1 8.85 0.01 . 1 . . . . . . . . 5809 3 45 . 1 1 33 33 PHE HA H 1 4.85 0.01 . 1 . . . . . . . . 5809 3 46 . 1 1 33 33 PHE HB2 H 1 3.32 0.01 . 1 . . . . . . . . 5809 3 47 . 1 1 33 33 PHE HB3 H 1 3.59 0.01 . 1 . . . . . . . . 5809 3 48 . 1 1 33 33 PHE HD1 H 1 7.99 0.01 . 1 . . . . . . . . 5809 3 49 . 1 1 33 33 PHE HE1 H 1 7.45 0.01 . 1 . . . . . . . . 5809 3 50 . 1 1 33 33 PHE HZ H 1 7.9 0.01 . 1 . . . . . . . . 5809 3 51 . 1 1 34 34 LEU H H 1 8.6 0.01 . 1 . . . . . . . . 5809 3 52 . 1 1 34 34 LEU HA H 1 4.32 0.01 . 1 . . . . . . . . 5809 3 53 . 1 1 35 35 SER H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3 54 . 1 1 35 35 SER HA H 1 4.14 0.01 . 1 . . . . . . . . 5809 3 55 . 1 1 35 35 SER HB2 H 1 3.32 0.01 . 2 . . . . . . . . 5809 3 56 . 1 1 35 35 SER HB3 H 1 3.38 0.01 . 2 . . . . . . . . 5809 3 57 . 1 1 36 36 PHE H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3 58 . 1 1 36 36 PHE HA H 1 4.08 0.01 . 1 . . . . . . . . 5809 3 59 . 1 1 36 36 PHE HB2 H 1 2.5 0.01 . 2 . . . . . . . . 5809 3 60 . 1 1 36 36 PHE HB3 H 1 2.88 0.01 . 2 . . . . . . . . 5809 3 61 . 1 1 36 36 PHE HD1 H 1 6.98 0.01 . 1 . . . . . . . . 5809 3 62 . 1 1 36 36 PHE HE1 H 1 6.75 0.01 . 1 . . . . . . . . 5809 3 63 . 1 1 36 36 PHE HZ H 1 6.63 0.01 . 1 . . . . . . . . 5809 3 64 . 1 1 37 37 PRO HA H 1 3.89 0.01 . 1 . . . . . . . . 5809 3 65 . 1 1 38 38 THR H H 1 7.85 0.01 . 1 . . . . . . . . 5809 3 66 . 1 1 38 38 THR HA H 1 3.9 0.01 . 1 . . . . . . . . 5809 3 67 . 1 1 38 38 THR HB H 1 3.92 0.01 . 1 . . . . . . . . 5809 3 68 . 1 1 38 38 THR HG21 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3 69 . 1 1 38 38 THR HG22 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3 70 . 1 1 38 38 THR HG23 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3 71 . 1 1 39 39 THR H H 1 8.7 0.01 . 1 . . . . . . . . 5809 3 72 . 1 1 39 39 THR HA H 1 3.78 0.01 . 1 . . . . . . . . 5809 3 73 . 1 1 39 39 THR HB H 1 4.15 0.01 . 1 . . . . . . . . 5809 3 74 . 1 1 39 39 THR HG21 H 1 0.95 0.01 . 1 . . . . . . . . 5809 3 75 . 1 1 39 39 THR HG22 H 1 0.95 0.01 . 1 . . . . . . . . 5809 3 76 . 1 1 39 39 THR HG23 H 1 0.95 0.01 . 1 . . . . . . . . 5809 3 77 . 1 1 40 40 LYS H H 1 6.28 0.01 . 1 . . . . . . . . 5809 3 78 . 1 1 40 40 LYS HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 3 79 . 1 1 41 41 THR H H 1 7.55 0.01 . 1 . . . . . . . . 5809 3 80 . 1 1 41 41 THR HA H 1 3.45 0.01 . 1 . . . . . . . . 5809 3 81 . 1 1 41 41 THR HG21 H 1 0.52 0.01 . 1 . . . . . . . . 5809 3 82 . 1 1 41 41 THR HG22 H 1 0.52 0.01 . 1 . . . . . . . . 5809 3 83 . 1 1 41 41 THR HG23 H 1 0.52 0.01 . 1 . . . . . . . . 5809 3 84 . 1 1 42 42 TYR H H 1 6.85 0.01 . 1 . . . . . . . . 5809 3 85 . 1 1 42 42 TYR HA H 1 3.48 0.01 . 1 . . . . . . . . 5809 3 86 . 1 1 42 42 TYR HB2 H 1 1.35 0.01 . 1 . . . . . . . . 5809 3 87 . 1 1 42 42 TYR HB3 H 1 2 0.01 . 1 . . . . . . . . 5809 3 88 . 1 1 42 42 TYR HD1 H 1 6.15 0.01 . 1 . . . . . . . . 5809 3 89 . 1 1 42 42 TYR HE2 H 1 5.94 0.01 . 1 . . . . . . . . 5809 3 90 . 1 1 42 42 TYR HH H 1 6.85 0.01 . 2 . . . . . . . . 5809 3 91 . 1 1 43 43 PHE H H 1 7.5 0.01 . 1 . . . . . . . . 5809 3 92 . 1 1 43 43 PHE HA H 1 4.12 0.01 . 1 . . . . . . . . 5809 3 93 . 1 1 43 43 PHE HB2 H 1 3.45 0.01 . 1 . . . . . . . . 5809 3 94 . 1 1 43 43 PHE HB3 H 1 2.77 0.01 . 1 . . . . . . . . 5809 3 95 . 1 1 43 43 PHE HD1 H 1 6.68 0.2 . 1 . . . . . . . . 5809 3 96 . 1 1 43 43 PHE HE2 H 1 8.83 0.2 . 1 . . . . . . . . 5809 3 97 . 1 1 43 43 PHE HZ H 1 14.02 0.4 . 1 . . . . . . . . 5809 3 98 . 1 1 44 44 PRO HA H 1 4.45 0.01 . 1 . . . . . . . . 5809 3 99 . 1 1 45 45 HIS H H 1 8.98 0.01 . 1 . . . . . . . . 5809 3 100 . 1 1 45 45 HIS HA H 1 4.98 0.01 . 1 . . . . . . . . 5809 3 101 . 1 1 45 45 HIS HB2 H 1 3.7 0.01 . 1 . . . . . . . . 5809 3 102 . 1 1 45 45 HIS HB3 H 1 3.25 0.01 . 1 . . . . . . . . 5809 3 103 . 1 1 45 45 HIS HD2 H 1 7 0.01 . 1 . . . . . . . . 5809 3 104 . 1 1 46 46 PHE H H 1 7.62 0.01 . 1 . . . . . . . . 5809 3 105 . 1 1 46 46 PHE HA H 1 4.32 0.01 . 1 . . . . . . . . 5809 3 106 . 1 1 46 46 PHE HB2 H 1 3.7 0.01 . 1 . . . . . . . . 5809 3 107 . 1 1 46 46 PHE HB3 H 1 2.45 0.01 . 1 . . . . . . . . 5809 3 108 . 1 1 46 46 PHE HD1 H 1 7.33 0.01 . 1 . . . . . . . . 5809 3 109 . 1 1 46 46 PHE HE2 H 1 7.21 0.01 . 1 . . . . . . . . 5809 3 110 . 1 1 46 46 PHE HZ H 1 6.85 0.01 . 1 . . . . . . . . 5809 3 111 . 1 1 47 47 ASP H H 1 8.25 0.01 . 1 . . . . . . . . 5809 3 112 . 1 1 47 47 ASP HA H 1 4.57 0.01 . 1 . . . . . . . . 5809 3 113 . 1 1 47 47 ASP HB2 H 1 3.18 0.01 . 2 . . . . . . . . 5809 3 114 . 1 1 48 48 LEU H H 1 8.72 0.01 . 1 . . . . . . . . 5809 3 115 . 1 1 48 48 LEU HA H 1 4.95 0.01 . 1 . . . . . . . . 5809 3 116 . 1 1 49 49 SER H H 1 8.65 0.01 . 1 . . . . . . . . 5809 3 117 . 1 1 49 49 SER HA H 1 5.21 0.01 . 1 . . . . . . . . 5809 3 118 . 1 1 49 49 SER HB2 H 1 4 0.01 . 2 . . . . . . . . 5809 3 119 . 1 1 49 49 SER HB3 H 1 3.75 0.01 . 2 . . . . . . . . 5809 3 120 . 1 1 50 50 HIS H H 1 9 0.01 . 1 . . . . . . . . 5809 3 121 . 1 1 50 50 HIS HA H 1 5 0.01 . 1 . . . . . . . . 5809 3 122 . 1 1 50 50 HIS HB2 H 1 3.61 0.01 . 2 . . . . . . . . 5809 3 123 . 1 1 50 50 HIS HB3 H 1 3.18 0.01 . 2 . . . . . . . . 5809 3 124 . 1 1 50 50 HIS HD2 H 1 7.45 0.01 . 1 . . . . . . . . 5809 3 125 . 1 1 51 51 GLY H H 1 8.65 0.01 . 1 . . . . . . . . 5809 3 126 . 1 1 51 51 GLY HA2 H 1 4.1 0.01 . 1 . . . . . . . . 5809 3 127 . 1 1 51 51 GLY HA3 H 1 3.75 0.01 . 1 . . . . . . . . 5809 3 128 . 1 1 52 52 SER H H 1 7.82 0.01 . 1 . . . . . . . . 5809 3 129 . 1 1 52 52 SER HB2 H 1 4.4 0.01 . 2 . . . . . . . . 5809 3 130 . 1 1 52 52 SER HB3 H 1 4.1 0.01 . 2 . . . . . . . . 5809 3 131 . 1 1 53 53 ALA H H 1 9.15 0.01 . 1 . . . . . . . . 5809 3 132 . 1 1 53 53 ALA HA H 1 4.08 0.01 . 1 . . . . . . . . 5809 3 133 . 1 1 53 53 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 5809 3 134 . 1 1 53 53 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 5809 3 135 . 1 1 53 53 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 5809 3 136 . 1 1 54 54 GLN H H 1 8.58 0.01 . 1 . . . . . . . . 5809 3 137 . 1 1 54 54 GLN HA H 1 4.15 0.01 . 1 . . . . . . . . 5809 3 138 . 1 1 55 55 VAL H H 1 8.25 0.01 . 1 . . . . . . . . 5809 3 139 . 1 1 55 55 VAL HA H 1 5.1 0.01 . 1 . . . . . . . . 5809 3 140 . 1 1 55 55 VAL HB H 1 2.8 0.01 . 1 . . . . . . . . 5809 3 141 . 1 1 55 55 VAL HG11 H 1 2.45 0.01 . 2 . . . . . . . . 5809 3 142 . 1 1 55 55 VAL HG12 H 1 2.45 0.01 . 2 . . . . . . . . 5809 3 143 . 1 1 55 55 VAL HG13 H 1 2.45 0.01 . 2 . . . . . . . . 5809 3 144 . 1 1 55 55 VAL HG21 H 1 1.9 0.01 . 2 . . . . . . . . 5809 3 145 . 1 1 55 55 VAL HG22 H 1 1.9 0.01 . 2 . . . . . . . . 5809 3 146 . 1 1 55 55 VAL HG23 H 1 1.9 0.01 . 2 . . . . . . . . 5809 3 147 . 1 1 56 56 LYS H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3 148 . 1 1 57 57 GLY H H 1 8.6 0.01 . 1 . . . . . . . . 5809 3 149 . 1 1 58 58 HIS H H 1 8.63 0.01 . 1 . . . . . . . . 5809 3 150 . 1 1 58 58 HIS HA H 1 3.97 0.01 . 1 . . . . . . . . 5809 3 151 . 1 1 58 58 HIS HB2 H 1 4.35 0.01 . 1 . . . . . . . . 5809 3 152 . 1 1 58 58 HIS HB3 H 1 3.74 0.01 . 1 . . . . . . . . 5809 3 153 . 1 1 58 58 HIS HD2 H 1 12.79 0.01 . 1 . . . . . . . . 5809 3 154 . 1 1 58 58 HIS HE1 H 1 0.19 0.01 . 1 . . . . . . . . 5809 3 155 . 1 1 58 58 HIS HE2 H 1 16.29 0.01 . 1 . . . . . . . . 5809 3 156 . 1 1 59 59 GLY H H 1 9.72 0.01 . 1 . . . . . . . . 5809 3 157 . 1 1 59 59 GLY HA2 H 1 4.5 0.01 . 1 . . . . . . . . 5809 3 158 . 1 1 59 59 GLY HA3 H 1 4.98 0.01 . 1 . . . . . . . . 5809 3 159 . 1 1 60 60 LYS H H 1 7.34 0.01 . 1 . . . . . . . . 5809 3 160 . 1 1 60 60 LYS HA H 1 3.93 0.01 . 1 . . . . . . . . 5809 3 161 . 1 1 60 60 LYS HB2 H 1 1.35 0.01 . 2 . . . . . . . . 5809 3 162 . 1 1 61 61 LYS H H 1 6.58 0.01 . 1 . . . . . . . . 5809 3 163 . 1 1 61 61 LYS HA H 1 3.01 0.01 . 1 . . . . . . . . 5809 3 164 . 1 1 61 61 LYS HB3 H 1 -0.62 0.01 . 4 . . . . . . . . 5809 3 165 . 1 1 61 61 LYS HG2 H 1 0.54 0.01 . 4 . . . . . . . . 5809 3 166 . 1 1 61 61 LYS HG3 H 1 0 0.01 . 4 . . . . . . . . 5809 3 167 . 1 1 61 61 LYS HD2 H 1 0.61 0.01 . 4 . . . . . . . . 5809 3 168 . 1 1 61 61 LYS HE2 H 1 1.22 0.01 . 4 . . . . . . . . 5809 3 169 . 1 1 61 61 LYS HE3 H 1 0.81 0.01 . 4 . . . . . . . . 5809 3 170 . 1 1 62 62 VAL H H 1 6.95 0.01 . 2 . . . . . . . . 5809 3 171 . 1 1 62 62 VAL HA H 1 -0.35 0.01 . 1 . . . . . . . . 5809 3 172 . 1 1 62 62 VAL HB H 1 2.11 0.01 . 1 . . . . . . . . 5809 3 173 . 1 1 62 62 VAL HG11 H 1 0.34 0.3 . 1 . . . . . . . . 5809 3 174 . 1 1 62 62 VAL HG12 H 1 0.34 0.3 . 1 . . . . . . . . 5809 3 175 . 1 1 62 62 VAL HG13 H 1 0.34 0.3 . 1 . . . . . . . . 5809 3 176 . 1 1 62 62 VAL HG21 H 1 1.17 0.4 . 1 . . . . . . . . 5809 3 177 . 1 1 62 62 VAL HG22 H 1 1.17 0.4 . 1 . . . . . . . . 5809 3 178 . 1 1 62 62 VAL HG23 H 1 1.17 0.4 . 1 . . . . . . . . 5809 3 179 . 1 1 63 63 ALA H H 1 7.72 0.01 . 1 . . . . . . . . 5809 3 180 . 1 1 63 63 ALA HA H 1 3.74 0.01 . 1 . . . . . . . . 5809 3 181 . 1 1 63 63 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 182 . 1 1 63 63 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 183 . 1 1 63 63 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 184 . 1 1 64 64 ASP H H 1 8.09 0.01 . 1 . . . . . . . . 5809 3 185 . 1 1 64 64 ASP HA H 1 4 0.01 . 1 . . . . . . . . 5809 3 186 . 1 1 64 64 ASP HB2 H 1 2.11 0.01 . 2 . . . . . . . . 5809 3 187 . 1 1 65 65 ALA H H 1 6.76 0.01 . 1 . . . . . . . . 5809 3 188 . 1 1 65 65 ALA HA H 1 3.62 0.01 . 1 . . . . . . . . 5809 3 189 . 1 1 65 65 ALA HB1 H 1 0 0.01 . 1 . . . . . . . . 5809 3 190 . 1 1 65 65 ALA HB2 H 1 0 0.01 . 1 . . . . . . . . 5809 3 191 . 1 1 65 65 ALA HB3 H 1 0 0.01 . 1 . . . . . . . . 5809 3 192 . 1 1 66 66 LEU H H 1 7.25 0.01 . 1 . . . . . . . . 5809 3 193 . 1 1 66 66 LEU HA H 1 3.49 0.01 . 1 . . . . . . . . 5809 3 194 . 1 1 67 67 THR H H 1 8.51 0.01 . 1 . . . . . . . . 5809 3 195 . 1 1 67 67 THR HA H 1 3.52 0.01 . 1 . . . . . . . . 5809 3 196 . 1 1 67 67 THR HB H 1 4.25 0.01 . 1 . . . . . . . . 5809 3 197 . 1 1 67 67 THR HG21 H 1 1.5 0.01 . 1 . . . . . . . . 5809 3 198 . 1 1 67 67 THR HG22 H 1 1.5 0.01 . 1 . . . . . . . . 5809 3 199 . 1 1 67 67 THR HG23 H 1 1.5 0.01 . 1 . . . . . . . . 5809 3 200 . 1 1 68 68 ASN H H 1 7.72 0.01 . 1 . . . . . . . . 5809 3 201 . 1 1 68 68 ASN HA H 1 4.4 0.01 . 1 . . . . . . . . 5809 3 202 . 1 1 68 68 ASN HB2 H 1 2.72 0.01 . 2 . . . . . . . . 5809 3 203 . 1 1 68 68 ASN HB3 H 1 2.61 0.01 . 2 . . . . . . . . 5809 3 204 . 1 1 69 69 ALA H H 1 8.1 0.01 . 1 . . . . . . . . 5809 3 205 . 1 1 69 69 ALA HA H 1 4 0.01 . 1 . . . . . . . . 5809 3 206 . 1 1 69 69 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 207 . 1 1 69 69 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 208 . 1 1 69 69 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 209 . 1 1 70 70 VAL H H 1 8.02 0.01 . 1 . . . . . . . . 5809 3 210 . 1 1 70 70 VAL HA H 1 3.01 0.01 . 1 . . . . . . . . 5809 3 211 . 1 1 70 70 VAL HB H 1 1.72 0.01 . 1 . . . . . . . . 5809 3 212 . 1 1 70 70 VAL HG11 H 1 0.55 0.01 . 2 . . . . . . . . 5809 3 213 . 1 1 70 70 VAL HG12 H 1 0.55 0.01 . 2 . . . . . . . . 5809 3 214 . 1 1 70 70 VAL HG13 H 1 0.55 0.01 . 2 . . . . . . . . 5809 3 215 . 1 1 70 70 VAL HG21 H 1 -0.2 0.01 . 2 . . . . . . . . 5809 3 216 . 1 1 70 70 VAL HG22 H 1 -0.2 0.01 . 2 . . . . . . . . 5809 3 217 . 1 1 70 70 VAL HG23 H 1 -0.2 0.01 . 2 . . . . . . . . 5809 3 218 . 1 1 71 71 ALA H H 1 7.8 0.01 . 1 . . . . . . . . 5809 3 219 . 1 1 71 71 ALA HA H 1 3.88 0.01 . 1 . . . . . . . . 5809 3 220 . 1 1 71 71 ALA HB1 H 1 1.23 0.01 . 1 . . . . . . . . 5809 3 221 . 1 1 71 71 ALA HB2 H 1 1.23 0.01 . 1 . . . . . . . . 5809 3 222 . 1 1 71 71 ALA HB3 H 1 1.23 0.01 . 1 . . . . . . . . 5809 3 223 . 1 1 72 72 HIS H H 1 7.58 0.01 . 1 . . . . . . . . 5809 3 224 . 1 1 72 72 HIS HB2 H 1 2.67 0.01 . 2 . . . . . . . . 5809 3 225 . 1 1 72 72 HIS HB3 H 1 2.56 0.01 . 2 . . . . . . . . 5809 3 226 . 1 1 72 72 HIS HD2 H 1 7.4 0.01 . 1 . . . . . . . . 5809 3 227 . 1 1 73 73 VAL H H 1 6.6 0.01 . 1 . . . . . . . . 5809 3 228 . 1 1 73 73 VAL HA H 1 4.06 0.01 . 1 . . . . . . . . 5809 3 229 . 1 1 73 73 VAL HB H 1 2.51 0.01 . 1 . . . . . . . . 5809 3 230 . 1 1 73 73 VAL HG11 H 1 1.08 0.01 . 2 . . . . . . . . 5809 3 231 . 1 1 73 73 VAL HG12 H 1 1.08 0.01 . 2 . . . . . . . . 5809 3 232 . 1 1 73 73 VAL HG13 H 1 1.08 0.01 . 2 . . . . . . . . 5809 3 233 . 1 1 73 73 VAL HG21 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3 234 . 1 1 73 73 VAL HG22 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3 235 . 1 1 73 73 VAL HG23 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3 236 . 1 1 74 74 ASP H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3 237 . 1 1 74 74 ASP HA H 1 4.6 0.01 . 1 . . . . . . . . 5809 3 238 . 1 1 74 74 ASP HB2 H 1 2.48 0.01 . 2 . . . . . . . . 5809 3 239 . 1 1 75 75 ASP H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3 240 . 1 1 75 75 ASP HB2 H 1 2.5 0.01 . 2 . . . . . . . . 5809 3 241 . 1 1 76 76 MET H H 1 8.7 0.01 . 1 . . . . . . . . 5809 3 242 . 1 1 76 76 MET HA H 1 4.13 0.01 . 1 . . . . . . . . 5809 3 243 . 1 1 77 77 PRO HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 3 244 . 1 1 78 78 ASN H H 1 7.45 0.01 . 1 . . . . . . . . 5809 3 245 . 1 1 78 78 ASN HA H 1 5.05 0.01 . 1 . . . . . . . . 5809 3 246 . 1 1 78 78 ASN HB2 H 1 2.9 0.01 . 2 . . . . . . . . 5809 3 247 . 1 1 78 78 ASN HB3 H 1 2.75 0.01 . 2 . . . . . . . . 5809 3 248 . 1 1 79 79 ALA H H 1 7.95 0.01 . 1 . . . . . . . . 5809 3 249 . 1 1 79 79 ALA HA H 1 4.11 0.01 . 1 . . . . . . . . 5809 3 250 . 1 1 79 79 ALA HB1 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3 251 . 1 1 79 79 ALA HB2 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3 252 . 1 1 79 79 ALA HB3 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3 253 . 1 1 80 80 LEU H H 1 8.29 0.01 . 1 . . . . . . . . 5809 3 254 . 1 1 80 80 LEU HA H 1 4.06 0.01 . 1 . . . . . . . . 5809 3 255 . 1 1 81 81 SER H H 1 7.55 0.01 . 1 . . . . . . . . 5809 3 256 . 1 1 81 81 SER HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 3 257 . 1 1 81 81 SER HB2 H 1 4.3 0.01 . 2 . . . . . . . . 5809 3 258 . 1 1 81 81 SER HB3 H 1 4.15 0.01 . 2 . . . . . . . . 5809 3 259 . 1 1 82 82 ALA H H 1 8.96 0.01 . 1 . . . . . . . . 5809 3 260 . 1 1 82 82 ALA HA H 1 5.06 0.01 . 1 . . . . . . . . 5809 3 261 . 1 1 82 82 ALA HB1 H 1 2.08 0.01 . 1 . . . . . . . . 5809 3 262 . 1 1 82 82 ALA HB2 H 1 2.08 0.01 . 1 . . . . . . . . 5809 3 263 . 1 1 82 82 ALA HB3 H 1 2.08 0.01 . 1 . . . . . . . . 5809 3 264 . 1 1 83 83 LEU H H 1 8.96 0.01 . 1 . . . . . . . . 5809 3 265 . 1 1 83 83 LEU HA H 1 7.46 0.01 . 1 . . . . . . . . 5809 3 266 . 1 1 83 83 LEU HB2 H 1 8.02 0.01 . 1 . . . . . . . . 5809 3 267 . 1 1 83 83 LEU HB3 H 1 3.52 0.01 . 1 . . . . . . . . 5809 3 268 . 1 1 83 83 LEU HG H 1 2.78 0.01 . 1 . . . . . . . . 5809 3 269 . 1 1 83 83 LEU HD11 H 1 5.1 0.01 . 1 . . . . . . . . 5809 3 270 . 1 1 83 83 LEU HD12 H 1 5.1 0.01 . 1 . . . . . . . . 5809 3 271 . 1 1 83 83 LEU HD13 H 1 5.1 0.01 . 1 . . . . . . . . 5809 3 272 . 1 1 83 83 LEU HD21 H 1 1.25 0.01 . 1 . . . . . . . . 5809 3 273 . 1 1 83 83 LEU HD22 H 1 1.25 0.01 . 1 . . . . . . . . 5809 3 274 . 1 1 83 83 LEU HD23 H 1 1.25 0.01 . 1 . . . . . . . . 5809 3 275 . 1 1 84 84 SER H H 1 10.53 0.01 . 1 . . . . . . . . 5809 3 276 . 1 1 84 84 SER HA H 1 7 0.01 . 1 . . . . . . . . 5809 3 277 . 1 1 84 84 SER HB2 H 1 5.12 0.01 . 1 . . . . . . . . 5809 3 278 . 1 1 84 84 SER HB3 H 1 5.31 0.01 . 1 . . . . . . . . 5809 3 279 . 1 1 85 85 ASP H H 1 9.3 0.01 . 1 . . . . . . . . 5809 3 280 . 1 1 85 85 ASP HA H 1 5.45 0.01 . 1 . . . . . . . . 5809 3 281 . 1 1 85 85 ASP HB2 H 1 3.75 0.01 . 1 . . . . . . . . 5809 3 282 . 1 1 85 85 ASP HB3 H 1 3.41 0.01 . 1 . . . . . . . . 5809 3 283 . 1 1 86 86 LEU H H 1 9.9 0.01 . 1 . . . . . . . . 5809 3 284 . 1 1 86 86 LEU HA H 1 5.82 0.01 . 1 . . . . . . . . 5809 3 285 . 1 1 86 86 LEU HB2 H 1 6.39 0.01 . 1 . . . . . . . . 5809 3 286 . 1 1 86 86 LEU HB3 H 1 3.89 0.01 . 1 . . . . . . . . 5809 3 287 . 1 1 86 86 LEU HG H 1 4.9 0.01 . 1 . . . . . . . . 5809 3 288 . 1 1 86 86 LEU HD11 H 1 2.58 0.01 . 1 . . . . . . . . 5809 3 289 . 1 1 86 86 LEU HD12 H 1 2.58 0.01 . 1 . . . . . . . . 5809 3 290 . 1 1 86 86 LEU HD13 H 1 2.58 0.01 . 1 . . . . . . . . 5809 3 291 . 1 1 86 86 LEU HD21 H 1 1.62 0.01 . 1 . . . . . . . . 5809 3 292 . 1 1 86 86 LEU HD22 H 1 1.62 0.01 . 1 . . . . . . . . 5809 3 293 . 1 1 86 86 LEU HD23 H 1 1.62 0.01 . 1 . . . . . . . . 5809 3 294 . 1 1 87 87 HIS H H 1 13.18 0.1 . 1 . . . . . . . . 5809 3 295 . 1 1 87 87 HIS HA H 1 7.87 0.4 . 1 . . . . . . . . 5809 3 296 . 1 1 87 87 HIS HB2 H 1 9.9 0.3 . 1 . . . . . . . . 5809 3 297 . 1 1 87 87 HIS HB3 H 1 6.66 0.6 . 1 . . . . . . . . 5809 3 298 . 1 1 87 87 HIS HD2 H 1 -3 0.4 . 1 . . . . . . . . 5809 3 299 . 1 1 87 87 HIS HE1 H 1 18 3 . 1 . . . . . . . . 5809 3 300 . 1 1 87 87 HIS HD1 H 1 21.2 0.3 . 1 . . . . . . . . 5809 3 301 . 1 1 88 88 ALA H H 1 11.02 0.01 . 1 . . . . . . . . 5809 3 302 . 1 1 88 88 ALA HA H 1 5.1 0.01 . 1 . . . . . . . . 5809 3 303 . 1 1 88 88 ALA HB1 H 1 1.9 0.01 . 1 . . . . . . . . 5809 3 304 . 1 1 88 88 ALA HB2 H 1 1.9 0.01 . 1 . . . . . . . . 5809 3 305 . 1 1 88 88 ALA HB3 H 1 1.9 0.01 . 1 . . . . . . . . 5809 3 306 . 1 1 89 89 HIS H H 1 8.59 0.01 . 1 . . . . . . . . 5809 3 307 . 1 1 89 89 HIS HA H 1 5.2 0.01 . 1 . . . . . . . . 5809 3 308 . 1 1 89 89 HIS HB2 H 1 4.03 0.01 . 2 . . . . . . . . 5809 3 309 . 1 1 89 89 HIS HB3 H 1 4.9 0.01 . 2 . . . . . . . . 5809 3 310 . 1 1 89 89 HIS HD2 H 1 7.91 0.01 . 1 . . . . . . . . 5809 3 311 . 1 1 90 90 LYS H H 1 8.58 0.01 . 1 . . . . . . . . 5809 3 312 . 1 1 90 90 LYS HA H 1 5.2 0.01 . 1 . . . . . . . . 5809 3 313 . 1 1 91 91 LEU H H 1 9.07 0.01 . 1 . . . . . . . . 5809 3 314 . 1 1 91 91 LEU HA H 1 4.06 0.01 . 1 . . . . . . . . 5809 3 315 . 1 1 91 91 LEU HB2 H 1 0.88 0.01 . 2 . . . . . . . . 5809 3 316 . 1 1 91 91 LEU HB3 H 1 1.73 0.01 . 2 . . . . . . . . 5809 3 317 . 1 1 91 91 LEU HG H 1 2.26 0.01 . 1 . . . . . . . . 5809 3 318 . 1 1 91 91 LEU HD11 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3 319 . 1 1 91 91 LEU HD12 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3 320 . 1 1 91 91 LEU HD13 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3 321 . 1 1 91 91 LEU HD21 H 1 0.8 0.01 . 1 . . . . . . . . 5809 3 322 . 1 1 91 91 LEU HD22 H 1 0.8 0.01 . 1 . . . . . . . . 5809 3 323 . 1 1 91 91 LEU HD23 H 1 0.8 0.01 . 1 . . . . . . . . 5809 3 324 . 1 1 92 92 ARG H H 1 6.91 0.01 . 1 . . . . . . . . 5809 3 325 . 1 1 92 92 ARG HA H 1 3.86 0.01 . 1 . . . . . . . . 5809 3 326 . 1 1 93 93 VAL H H 1 7.57 0.01 . 1 . . . . . . . . 5809 3 327 . 1 1 93 93 VAL HA H 1 2.15 0.01 . 1 . . . . . . . . 5809 3 328 . 1 1 93 93 VAL HB H 1 0.02 0.01 . 1 . . . . . . . . 5809 3 329 . 1 1 93 93 VAL HG11 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 3 330 . 1 1 93 93 VAL HG12 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 3 331 . 1 1 93 93 VAL HG13 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 3 332 . 1 1 93 93 VAL HG21 H 1 -3.04 0.3 . 1 . . . . . . . . 5809 3 333 . 1 1 93 93 VAL HG22 H 1 -3.04 0.3 . 1 . . . . . . . . 5809 3 334 . 1 1 93 93 VAL HG23 H 1 -3.04 0.3 . 1 . . . . . . . . 5809 3 335 . 1 1 94 94 ASP H H 1 6.56 0.01 . 1 . . . . . . . . 5809 3 336 . 1 1 94 94 ASP HA H 1 4.05 0.01 . 1 . . . . . . . . 5809 3 337 . 1 1 94 94 ASP HB2 H 1 1.8 0.01 . 2 . . . . . . . . 5809 3 338 . 1 1 95 95 PRO HA H 1 3.38 0.01 . 1 . . . . . . . . 5809 3 339 . 1 1 96 96 VAL H H 1 8.15 0.01 . 1 . . . . . . . . 5809 3 340 . 1 1 96 96 VAL HA H 1 3.48 0.01 . 1 . . . . . . . . 5809 3 341 . 1 1 96 96 VAL HB H 1 1.83 0.01 . 1 . . . . . . . . 5809 3 342 . 1 1 96 96 VAL HG11 H 1 0.95 0.01 . 2 . . . . . . . . 5809 3 343 . 1 1 96 96 VAL HG12 H 1 0.95 0.01 . 2 . . . . . . . . 5809 3 344 . 1 1 96 96 VAL HG13 H 1 0.95 0.01 . 2 . . . . . . . . 5809 3 345 . 1 1 96 96 VAL HG21 H 1 0.75 0.01 . 2 . . . . . . . . 5809 3 346 . 1 1 96 96 VAL HG22 H 1 0.75 0.01 . 2 . . . . . . . . 5809 3 347 . 1 1 96 96 VAL HG23 H 1 0.75 0.01 . 2 . . . . . . . . 5809 3 348 . 1 1 97 97 ASN H H 1 7 0.01 . 1 . . . . . . . . 5809 3 349 . 1 1 97 97 ASN HA H 1 3.35 0.01 . 1 . . . . . . . . 5809 3 350 . 1 1 97 97 ASN HB2 H 1 0.5 0.01 . 2 . . . . . . . . 5809 3 351 . 1 1 97 97 ASN HB3 H 1 0.95 0.01 . 2 . . . . . . . . 5809 3 352 . 1 1 98 98 PHE H H 1 6.5 0.01 . 1 . . . . . . . . 5809 3 353 . 1 1 98 98 PHE HA H 1 1.92 0.01 . 1 . . . . . . . . 5809 3 354 . 1 1 98 98 PHE HB2 H 1 2.2 0.01 . 2 . . . . . . . . 5809 3 355 . 1 1 98 98 PHE HB3 H 1 2.1 0.01 . 2 . . . . . . . . 5809 3 356 . 1 1 98 98 PHE HD1 H 1 5.29 0.01 . 1 . . . . . . . . 5809 3 357 . 1 1 98 98 PHE HE1 H 1 4.26 0.01 . 1 . . . . . . . . 5809 3 358 . 1 1 99 99 LYS H H 1 7.4 0.01 . 1 . . . . . . . . 5809 3 359 . 1 1 99 99 LYS HA H 1 3.49 0.01 . 1 . . . . . . . . 5809 3 360 . 1 1 100 100 LEU H H 1 7.57 0.01 . 1 . . . . . . . . 5809 3 361 . 1 1 100 100 LEU HA H 1 3.75 0.01 . 1 . . . . . . . . 5809 3 362 . 1 1 101 101 LEU H H 1 7.62 0.01 . 1 . . . . . . . . 5809 3 363 . 1 1 101 101 LEU HA H 1 4.41 0.01 . 1 . . . . . . . . 5809 3 364 . 1 1 101 101 LEU HB2 H 1 1.4 0.01 . 2 . . . . . . . . 5809 3 365 . 1 1 101 101 LEU HB3 H 1 2.78 0.01 . 2 . . . . . . . . 5809 3 366 . 1 1 101 101 LEU HG H 1 1.78 0.01 . 1 . . . . . . . . 5809 3 367 . 1 1 101 101 LEU HD11 H 1 2.06 0.01 . 2 . . . . . . . . 5809 3 368 . 1 1 101 101 LEU HD12 H 1 2.06 0.01 . 2 . . . . . . . . 5809 3 369 . 1 1 101 101 LEU HD13 H 1 2.06 0.01 . 2 . . . . . . . . 5809 3 370 . 1 1 101 101 LEU HD21 H 1 1.95 0.01 . 2 . . . . . . . . 5809 3 371 . 1 1 101 101 LEU HD22 H 1 1.95 0.01 . 2 . . . . . . . . 5809 3 372 . 1 1 101 101 LEU HD23 H 1 1.95 0.01 . 2 . . . . . . . . 5809 3 373 . 1 1 102 102 SER H H 1 7.75 0.01 . 1 . . . . . . . . 5809 3 374 . 1 1 102 102 SER HA H 1 4.1 0.01 . 1 . . . . . . . . 5809 3 375 . 1 1 102 102 SER HB2 H 1 3.62 0.01 . 2 . . . . . . . . 5809 3 376 . 1 1 102 102 SER HB3 H 1 3.32 0.01 . 2 . . . . . . . . 5809 3 377 . 1 1 103 103 HIS H H 1 7.86 0.01 . 1 . . . . . . . . 5809 3 378 . 1 1 103 103 HIS HA H 1 4.12 0.01 . 1 . . . . . . . . 5809 3 379 . 1 1 103 103 HIS HB2 H 1 2.78 0.01 . 2 . . . . . . . . 5809 3 380 . 1 1 103 103 HIS HB3 H 1 2.4 0.01 . 2 . . . . . . . . 5809 3 381 . 1 1 103 103 HIS HD2 H 1 7.25 0.01 . 1 . . . . . . . . 5809 3 382 . 1 1 128 128 PHE H H 1 8.98 0.01 . 1 . . . . . . . . 5809 3 383 . 1 1 128 128 PHE HA H 1 3.64 0.01 . 1 . . . . . . . . 5809 3 384 . 1 1 128 128 PHE HB2 H 1 3.18 0.01 . 2 . . . . . . . . 5809 3 385 . 1 1 128 128 PHE HB3 H 1 2.77 0.01 . 2 . . . . . . . . 5809 3 386 . 1 1 128 128 PHE HD1 H 1 6.88 0.01 . 1 . . . . . . . . 5809 3 387 . 1 1 128 128 PHE HE2 H 1 6.57 0.01 . 1 . . . . . . . . 5809 3 388 . 1 1 129 129 LEU H H 1 8.52 0.01 . 1 . . . . . . . . 5809 3 389 . 1 1 129 129 LEU HA H 1 3.93 0.01 . 1 . . . . . . . . 5809 3 390 . 1 1 130 130 ALA H H 1 7.9 0.01 . 1 . . . . . . . . 5809 3 391 . 1 1 130 130 ALA HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 3 392 . 1 1 131 131 SER H H 1 7.88 0.01 . 1 . . . . . . . . 5809 3 393 . 1 1 131 131 SER HA H 1 4.14 0.01 . 1 . . . . . . . . 5809 3 394 . 1 1 131 131 SER HB2 H 1 3.81 0.01 . 1 . . . . . . . . 5809 3 395 . 1 1 131 131 SER HB3 H 1 3.41 0.01 . 1 . . . . . . . . 5809 3 396 . 1 1 132 132 VAL H H 1 8.01 0.01 . 1 . . . . . . . . 5809 3 397 . 1 1 132 132 VAL HA H 1 3 0.01 . 1 . . . . . . . . 5809 3 398 . 1 1 132 132 VAL HB H 1 1.75 0.01 . 1 . . . . . . . . 5809 3 399 . 1 1 132 132 VAL HG11 H 1 0.04 0.01 . 1 . . . . . . . . 5809 3 400 . 1 1 132 132 VAL HG12 H 1 0.04 0.01 . 1 . . . . . . . . 5809 3 401 . 1 1 132 132 VAL HG13 H 1 0.04 0.01 . 1 . . . . . . . . 5809 3 402 . 1 1 132 132 VAL HG21 H 1 0.54 0.01 . 1 . . . . . . . . 5809 3 403 . 1 1 132 132 VAL HG22 H 1 0.54 0.01 . 1 . . . . . . . . 5809 3 404 . 1 1 132 132 VAL HG23 H 1 0.54 0.01 . 1 . . . . . . . . 5809 3 405 . 1 1 133 133 SER H H 1 7.2 0.01 . 1 . . . . . . . . 5809 3 406 . 1 1 133 133 SER HA H 1 3.92 0.01 . 1 . . . . . . . . 5809 3 407 . 1 1 133 133 SER HB2 H 1 3.55 0.01 . 2 . . . . . . . . 5809 3 408 . 1 1 133 133 SER HB3 H 1 3.15 0.01 . 2 . . . . . . . . 5809 3 409 . 1 1 134 134 THR H H 1 8.01 0.01 . 1 . . . . . . . . 5809 3 410 . 1 1 134 134 THR HA H 1 3.71 0.01 . 1 . . . . . . . . 5809 3 411 . 1 1 134 134 THR HB H 1 4.04 0.01 . 1 . . . . . . . . 5809 3 412 . 1 1 134 134 THR HG21 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 413 . 1 1 134 134 THR HG22 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 414 . 1 1 134 134 THR HG23 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 415 . 1 1 135 135 VAL H H 1 7.8 0.01 . 1 . . . . . . . . 5809 3 416 . 1 1 135 135 VAL HA H 1 4.21 0.01 . 1 . . . . . . . . 5809 3 417 . 1 1 135 135 VAL HB H 1 2.3 0.01 . 1 . . . . . . . . 5809 3 418 . 1 1 135 135 VAL HG11 H 1 1.45 0.01 . 2 . . . . . . . . 5809 3 419 . 1 1 135 135 VAL HG12 H 1 1.45 0.01 . 2 . . . . . . . . 5809 3 420 . 1 1 135 135 VAL HG13 H 1 1.45 0.01 . 2 . . . . . . . . 5809 3 421 . 1 1 135 135 VAL HG21 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3 422 . 1 1 135 135 VAL HG22 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3 423 . 1 1 135 135 VAL HG23 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3 424 . 1 1 136 136 LEU H H 1 8.25 0.01 . 1 . . . . . . . . 5809 3 425 . 1 1 136 136 LEU HA H 1 5.05 0.01 . 1 . . . . . . . . 5809 3 426 . 1 1 136 136 LEU HB2 H 1 3.2 0.01 . 2 . . . . . . . . 5809 3 427 . 1 1 136 136 LEU HB3 H 1 0.91 0.01 . 2 . . . . . . . . 5809 3 428 . 1 1 136 136 LEU HG H 1 1.7 0.01 . 1 . . . . . . . . 5809 3 429 . 1 1 136 136 LEU HD11 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3 430 . 1 1 136 136 LEU HD12 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3 431 . 1 1 136 136 LEU HD13 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3 432 . 1 1 136 136 LEU HD21 H 1 2.3 0.01 . 1 . . . . . . . . 5809 3 433 . 1 1 136 136 LEU HD22 H 1 2.3 0.01 . 1 . . . . . . . . 5809 3 434 . 1 1 136 136 LEU HD23 H 1 2.3 0.01 . 1 . . . . . . . . 5809 3 435 . 1 1 137 137 THR H H 1 8.73 0.01 . 1 . . . . . . . . 5809 3 436 . 1 1 137 137 THR HA H 1 4.98 0.01 . 1 . . . . . . . . 5809 3 437 . 1 1 137 137 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . 5809 3 438 . 1 1 137 137 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . 5809 3 439 . 1 1 137 137 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . 5809 3 440 . 1 1 138 138 SER H H 1 7.78 0.01 . 1 . . . . . . . . 5809 3 441 . 1 1 138 138 SER HA H 1 4.4 0.01 . 1 . . . . . . . . 5809 3 442 . 1 1 138 138 SER HB2 H 1 4.1 0.01 . 1 . . . . . . . . 5809 3 443 . 1 1 138 138 SER HB3 H 1 4.1 0.01 . 1 . . . . . . . . 5809 3 444 . 1 1 139 139 LYS H H 1 8.5 0.01 . 1 . . . . . . . . 5809 3 445 . 1 1 140 140 TYR H H 1 8.2 0.01 . 1 . . . . . . . . 5809 3 446 . 1 1 140 140 TYR HA H 1 4.33 0.01 . 1 . . . . . . . . 5809 3 447 . 1 1 140 140 TYR HB2 H 1 3.25 0.01 . 2 . . . . . . . . 5809 3 448 . 1 1 140 140 TYR HB3 H 1 2.85 0.01 . 2 . . . . . . . . 5809 3 449 . 1 1 140 140 TYR HD1 H 1 7.47 0.01 . 1 . . . . . . . . 5809 3 450 . 1 1 140 140 TYR HE2 H 1 7.03 0.01 . 1 . . . . . . . . 5809 3 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 164 5809 3 1 165 5809 3 1 166 5809 3 1 167 5809 3 1 168 5809 3 1 169 5809 3 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_4 _Assigned_chem_shift_list.Entry_ID 5809 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_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 $sample1 . 5809 4 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 . 4 3 1 1 HEM_ox 1HMB H 1 16.15 0.2 . 1 . . . . . . . . 5809 4 2 . 4 3 1 1 HEM_ox 2HMB H 1 16.15 0.2 . 1 . . . . . . . . 5809 4 3 . 4 3 1 1 HEM_ox 3HMB H 1 16.15 0.2 . 1 . . . . . . . . 5809 4 4 . 4 3 1 1 HEM_ox 1HMC H 1 8.17 0.2 . 1 . . . . . . . . 5809 4 5 . 4 3 1 1 HEM_ox 2HMC H 1 8.17 0.2 . 1 . . . . . . . . 5809 4 6 . 4 3 1 1 HEM_ox 3HMC H 1 8.17 0.2 . 1 . . . . . . . . 5809 4 7 . 4 3 1 1 HEM_ox 1HMD H 1 21.83 0.2 . 1 . . . . . . . . 5809 4 8 . 4 3 1 1 HEM_ox 2HMD H 1 21.83 0.2 . 1 . . . . . . . . 5809 4 9 . 4 3 1 1 HEM_ox 3HMD H 1 21.83 0.2 . 1 . . . . . . . . 5809 4 10 . 4 3 1 1 HEM_ox 1HMA H 1 8.75 0.2 . 1 . . . . . . . . 5809 4 11 . 4 3 1 1 HEM_ox 2HMA H 1 8.75 0.2 . 1 . . . . . . . . 5809 4 12 . 4 3 1 1 HEM_ox 3HMA H 1 8.75 0.2 . 1 . . . . . . . . 5809 4 13 . 4 3 1 1 HEM_ox HAB H 1 13.96 0.2 . 1 . . . . . . . . 5809 4 14 . 4 3 1 1 HEM_ox 1HBB H 1 -3.18 0.2 . 1 . . . . . . . . 5809 4 15 . 4 3 1 1 HEM_ox 2HBB H 1 -2.9 0.2 . 1 . . . . . . . . 5809 4 16 . 4 3 1 1 HEM_ox HAC H 1 7.3 0.2 . 1 . . . . . . . . 5809 4 17 . 4 3 1 1 HEM_ox 1HBC H 1 -0.13 0.2 . 1 . . . . . . . . 5809 4 18 . 4 3 1 1 HEM_ox 2HBC H 1 0.84 0.2 . 1 . . . . . . . . 5809 4 19 . 4 3 1 1 HEM_ox 1HAD H 1 12.63 0.2 . 1 . . . . . . . . 5809 4 20 . 4 3 1 1 HEM_ox 2HAD H 1 11.29 0.2 . 1 . . . . . . . . 5809 4 21 . 4 3 1 1 HEM_ox 1HBD H 1 -0.25 0.2 . 1 . . . . . . . . 5809 4 22 . 4 3 1 1 HEM_ox 2HBD H 1 -1.93 0.2 . 1 . . . . . . . . 5809 4 23 . 4 3 1 1 HEM_ox 1HAA H 1 1.62 0.2 . 1 . . . . . . . . 5809 4 24 . 4 3 1 1 HEM_ox 2HAA H 1 2.65 0.2 . 1 . . . . . . . . 5809 4 25 . 4 3 1 1 HEM_ox 1HBA H 1 -0.7 0.2 . 1 . . . . . . . . 5809 4 26 . 4 3 1 1 HEM_ox 2HBA H 1 -0.62 0.2 . 1 . . . . . . . . 5809 4 27 . 4 3 1 1 HEM_ox HHC H 1 1.81 0.4 . 1 . . . . . . . . 5809 4 28 . 4 3 1 1 HEM_ox HHD H 1 3.48 0.4 . 1 . . . . . . . . 5809 4 29 . 4 3 1 1 HEM_ox HHA H 1 3.52 0.4 . 1 . . . . . . . . 5809 4 30 . 4 3 1 1 HEM_ox HHB H 1 1.66 0.4 . 1 . . . . . . . . 5809 4 stop_ save_