################################### # 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_protein_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode protein_shifts _Assigned_chem_shift_list.Entry_ID 6160 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_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 ; the C-terminal methionine is a HOMOSERINE LACTONE, so therefore the side chain resonances will be out of range ; _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 '3D 15N TOCSY-HSQC' 1 $sample_1 . 6160 1 2 '3D 15N NOESY-HSQC' 1 $sample_1 . 6160 1 3 '2D 1QF COSY' 1 $sample_1 . 6160 1 4 '2D NOESY' 1 $sample_1 . 6160 1 5 '2QF COSY' 1 $sample_1 . 6160 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.100 0.01 . 1 . . . . . 1 . . . 6160 1 2 . 1 1 1 1 ASP HB3 H 1 2.710 0.01 . 2 . . . . . 1 . . . 6160 1 3 . 1 1 1 1 ASP HB2 H 1 2.610 0.01 . 2 . . . . . 1 . . . 6160 1 4 . 1 1 2 2 GLN H H 1 8.310 0.01 . 1 . . . . . 2 . . . 6160 1 5 . 1 1 2 2 GLN HA H 1 4.218 0.01 . 1 . . . . . 2 . . . 6160 1 6 . 1 1 2 2 GLN HB3 H 1 2.050 0.01 . 2 . . . . . 2 . . . 6160 1 7 . 1 1 2 2 GLN HB2 H 1 2.071 0.01 . 2 . . . . . 2 . . . 6160 1 8 . 1 1 2 2 GLN HG3 H 1 2.220 0.01 . 2 . . . . . 2 . . . 6160 1 9 . 1 1 2 2 GLN HG2 H 1 2.280 0.01 . 2 . . . . . 2 . . . 6160 1 10 . 1 1 2 2 GLN NE2 N 15 112.460 0.1 . 1 . . . . . 2 . . . 6160 1 11 . 1 1 2 2 GLN HE21 H 1 7.514 0.01 . 2 . . . . . 2 . . . 6160 1 12 . 1 1 2 2 GLN HE22 H 1 6.824 0.01 . 2 . . . . . 2 . . . 6160 1 13 . 1 1 3 3 GLU N N 15 121.360 0.1 . 1 . . . . . 3 . . . 6160 1 14 . 1 1 3 3 GLU H H 1 8.510 0.01 . 1 . . . . . 3 . . . 6160 1 15 . 1 1 3 3 GLU HA H 1 4.314 0.01 . 1 . . . . . 3 . . . 6160 1 16 . 1 1 3 3 GLU HB3 H 1 1.892 0.01 . 2 . . . . . 3 . . . 6160 1 17 . 1 1 3 3 GLU HB2 H 1 2.057 0.01 . 2 . . . . . 3 . . . 6160 1 18 . 1 1 3 3 GLU HG3 H 1 2.275 0.01 . 2 . . . . . 3 . . . 6160 1 19 . 1 1 3 3 GLU HG2 H 1 2.135 0.01 . 2 . . . . . 3 . . . 6160 1 20 . 1 1 4 4 SER N N 15 114.940 0.1 . 1 . . . . . 4 . . . 6160 1 21 . 1 1 4 4 SER H H 1 7.913 0.01 . 1 . . . . . 4 . . . 6160 1 22 . 1 1 4 4 SER HA H 1 4.906 0.01 . 1 . . . . . 4 . . . 6160 1 23 . 1 1 4 4 SER HB3 H 1 3.703 0.01 . 2 . . . . . 4 . . . 6160 1 24 . 1 1 4 4 SER HB2 H 1 3.344 0.01 . 2 . . . . . 4 . . . 6160 1 25 . 1 1 5 5 CYS N N 15 127.780 0.1 . 1 . . . . . 5 . . . 6160 1 26 . 1 1 5 5 CYS H H 1 11.227 0.01 . 1 . . . . . 5 . . . 6160 1 27 . 1 1 5 5 CYS HA H 1 4.729 0.01 . 1 . . . . . 5 . . . 6160 1 28 . 1 1 5 5 CYS HB3 H 1 2.169 0.01 . 2 . . . . . 5 . . . 6160 1 29 . 1 1 5 5 CYS HB2 H 1 3.450 0.01 . 2 . . . . . 5 . . . 6160 1 30 . 1 1 6 6 LYS N N 15 123.930 0.1 . 1 . . . . . 6 . . . 6160 1 31 . 1 1 6 6 LYS H H 1 8.733 0.01 . 1 . . . . . 6 . . . 6160 1 32 . 1 1 6 6 LYS HA H 1 3.720 0.01 . 1 . . . . . 6 . . . 6160 1 33 . 1 1 6 6 LYS HB3 H 1 1.488 0.01 . 2 . . . . . 6 . . . 6160 1 34 . 1 1 6 6 LYS HB2 H 1 1.406 0.01 . 2 . . . . . 6 . . . 6160 1 35 . 1 1 6 6 LYS HG3 H 1 1.128 0.01 . 2 . . . . . 6 . . . 6160 1 36 . 1 1 6 6 LYS HG2 H 1 1.238 0.01 . 2 . . . . . 6 . . . 6160 1 37 . 1 1 6 6 LYS HD3 H 1 1.522 0.01 . 2 . . . . . 6 . . . 6160 1 38 . 1 1 6 6 LYS HD2 H 1 1.746 0.01 . 2 . . . . . 6 . . . 6160 1 39 . 1 1 6 6 LYS HE2 H 1 2.848 0.01 . 2 . . . . . 6 . . . 6160 1 40 . 1 1 7 7 GLY N N 15 115.970 0.1 . 1 . . . . . 7 . . . 6160 1 41 . 1 1 7 7 GLY H H 1 9.108 0.01 . 1 . . . . . 7 . . . 6160 1 42 . 1 1 7 7 GLY HA3 H 1 3.995 0.01 . 2 . . . . . 7 . . . 6160 1 43 . 1 1 7 7 GLY HA2 H 1 3.747 0.01 . 2 . . . . . 7 . . . 6160 1 44 . 1 1 8 8 ARG N N 15 118.540 0.1 . 1 . . . . . 8 . . . 6160 1 45 . 1 1 8 8 ARG H H 1 8.300 0.01 . 1 . . . . . 8 . . . 6160 1 46 . 1 1 8 8 ARG HA H 1 4.501 0.01 . 1 . . . . . 8 . . . 6160 1 47 . 1 1 8 8 ARG HB3 H 1 1.520 0.01 . 2 . . . . . 8 . . . 6160 1 48 . 1 1 8 8 ARG HB2 H 1 1.451 0.01 . 2 . . . . . 8 . . . 6160 1 49 . 1 1 8 8 ARG HG3 H 1 1.480 0.01 . 2 . . . . . 8 . . . 6160 1 50 . 1 1 8 8 ARG HG2 H 1 2.156 0.01 . 2 . . . . . 8 . . . 6160 1 51 . 1 1 8 8 ARG HD3 H 1 3.275 0.01 . 2 . . . . . 8 . . . 6160 1 52 . 1 1 8 8 ARG HD2 H 1 3.434 0.01 . 2 . . . . . 8 . . . 6160 1 53 . 1 1 8 8 ARG HE H 1 7.842 0.01 . 1 . . . . . 8 . . . 6160 1 54 . 1 1 8 8 ARG HH11 H 1 6.738 0.01 . 1 . . . . . 8 . . . 6160 1 55 . 1 1 9 9 CYS N N 15 117.250 0.1 . 1 . . . . . 9 . . . 6160 1 56 . 1 1 9 9 CYS H H 1 8.479 0.01 . 1 . . . . . 9 . . . 6160 1 57 . 1 1 9 9 CYS HA H 1 4.500 0.01 . 1 . . . . . 9 . . . 6160 1 58 . 1 1 9 9 CYS HB3 H 1 2.870 0.01 . 2 . . . . . 9 . . . 6160 1 59 . 1 1 9 9 CYS HB2 H 1 3.220 0.01 . 2 . . . . . 9 . . . 6160 1 60 . 1 1 10 10 THR N N 15 107.950 0.1 . 1 . . . . . 10 . . . 6160 1 61 . 1 1 10 10 THR H H 1 8.242 0.01 . 1 . . . . . 10 . . . 6160 1 62 . 1 1 10 10 THR HA H 1 4.505 0.01 . 1 . . . . . 10 . . . 6160 1 63 . 1 1 10 10 THR HB H 1 4.455 0.01 . 1 . . . . . 10 . . . 6160 1 64 . 1 1 10 10 THR HG21 H 1 1.017 0.01 . 1 . . . . . 10 . . . 6160 1 65 . 1 1 10 10 THR HG22 H 1 1.017 0.01 . 1 . . . . . 10 . . . 6160 1 66 . 1 1 10 10 THR HG23 H 1 1.017 0.01 . 1 . . . . . 10 . . . 6160 1 67 . 1 1 11 11 GLU N N 15 122.390 0.1 . 1 . . . . . 11 . . . 6160 1 68 . 1 1 11 11 GLU H H 1 7.387 0.01 . 1 . . . . . 11 . . . 6160 1 69 . 1 1 11 11 GLU HA H 1 4.096 0.01 . 1 . . . . . 11 . . . 6160 1 70 . 1 1 11 11 GLU HB3 H 1 2.002 0.01 . 2 . . . . . 11 . . . 6160 1 71 . 1 1 11 11 GLU HB2 H 1 1.980 0.01 . 2 . . . . . 11 . . . 6160 1 72 . 1 1 11 11 GLU HG3 H 1 2.423 0.01 . 2 . . . . . 11 . . . 6160 1 73 . 1 1 11 11 GLU HG2 H 1 2.281 0.01 . 2 . . . . . 11 . . . 6160 1 74 . 1 1 12 12 GLY N N 15 109.550 0.1 . 1 . . . . . 12 . . . 6160 1 75 . 1 1 12 12 GLY H H 1 8.464 0.01 . 1 . . . . . 12 . . . 6160 1 76 . 1 1 12 12 GLY HA3 H 1 3.939 0.01 . 2 . . . . . 12 . . . 6160 1 77 . 1 1 12 12 GLY HA2 H 1 3.820 0.01 . 2 . . . . . 12 . . . 6160 1 78 . 1 1 13 13 PHE N N 15 121.360 0.1 . 1 . . . . . 13 . . . 6160 1 79 . 1 1 13 13 PHE H H 1 8.481 0.01 . 1 . . . . . 13 . . . 6160 1 80 . 1 1 13 13 PHE HA H 1 4.022 0.01 . 1 . . . . . 13 . . . 6160 1 81 . 1 1 13 13 PHE HB3 H 1 2.596 0.01 . 2 . . . . . 13 . . . 6160 1 82 . 1 1 13 13 PHE HB2 H 1 2.868 0.01 . 2 . . . . . 13 . . . 6160 1 83 . 1 1 13 13 PHE HD1 H 1 6.873 0.01 . 2 . . . . . 13 . . . 6160 1 84 . 1 1 13 13 PHE HE1 H 1 6.935 0.01 . 2 . . . . . 13 . . . 6160 1 85 . 1 1 13 13 PHE HZ H 1 6.910 0.01 . 1 . . . . . 13 . . . 6160 1 86 . 1 1 14 14 ASN N N 15 126.500 0.1 . 1 . . . . . 14 . . . 6160 1 87 . 1 1 14 14 ASN H H 1 8.136 0.01 . 1 . . . . . 14 . . . 6160 1 88 . 1 1 14 14 ASN HA H 1 4.506 0.01 . 1 . . . . . 14 . . . 6160 1 89 . 1 1 14 14 ASN HB3 H 1 2.554 0.01 . 2 . . . . . 14 . . . 6160 1 90 . 1 1 14 14 ASN HB2 H 1 2.416 0.01 . 2 . . . . . 14 . . . 6160 1 91 . 1 1 14 14 ASN ND2 N 15 112.140 0.1 . 1 . . . . . 14 . . . 6160 1 92 . 1 1 14 14 ASN HD21 H 1 6.898 0.01 . 2 . . . . . 14 . . . 6160 1 93 . 1 1 14 14 ASN HD22 H 1 7.602 0.01 . 2 . . . . . 14 . . . 6160 1 94 . 1 1 15 15 VAL N N 15 123.670 0.1 . 1 . . . . . 15 . . . 6160 1 95 . 1 1 15 15 VAL H H 1 8.287 0.01 . 1 . . . . . 15 . . . 6160 1 96 . 1 1 15 15 VAL HA H 1 3.532 0.01 . 1 . . . . . 15 . . . 6160 1 97 . 1 1 15 15 VAL HB H 1 2.038 0.01 . 1 . . . . . 15 . . . 6160 1 98 . 1 1 15 15 VAL HG21 H 1 0.908 0.01 . 2 . . . . . 15 . . . 6160 1 99 . 1 1 15 15 VAL HG22 H 1 0.908 0.01 . 2 . . . . . 15 . . . 6160 1 100 . 1 1 15 15 VAL HG23 H 1 0.908 0.01 . 2 . . . . . 15 . . . 6160 1 101 . 1 1 15 15 VAL HG11 H 1 0.807 0.01 . 2 . . . . . 15 . . . 6160 1 102 . 1 1 15 15 VAL HG12 H 1 0.807 0.01 . 2 . . . . . 15 . . . 6160 1 103 . 1 1 15 15 VAL HG13 H 1 0.807 0.01 . 2 . . . . . 15 . . . 6160 1 104 . 1 1 16 16 ASP N N 15 118.540 0.1 . 1 . . . . . 16 . . . 6160 1 105 . 1 1 16 16 ASP H H 1 7.889 0.01 . 1 . . . . . 16 . . . 6160 1 106 . 1 1 16 16 ASP HA H 1 4.482 0.01 . 1 . . . . . 16 . . . 6160 1 107 . 1 1 16 16 ASP HB3 H 1 2.378 0.01 . 2 . . . . . 16 . . . 6160 1 108 . 1 1 16 16 ASP HB2 H 1 2.597 0.01 . 2 . . . . . 16 . . . 6160 1 109 . 1 1 17 17 LYS N N 15 118.540 0.1 . 1 . . . . . 17 . . . 6160 1 110 . 1 1 17 17 LYS H H 1 7.257 0.01 . 1 . . . . . 17 . . . 6160 1 111 . 1 1 17 17 LYS HA H 1 4.476 0.01 . 1 . . . . . 17 . . . 6160 1 112 . 1 1 17 17 LYS HB3 H 1 1.616 0.01 . 2 . . . . . 17 . . . 6160 1 113 . 1 1 17 17 LYS HB2 H 1 1.835 0.01 . 2 . . . . . 17 . . . 6160 1 114 . 1 1 17 17 LYS HG3 H 1 1.235 0.01 . 2 . . . . . 17 . . . 6160 1 115 . 1 1 17 17 LYS HG2 H 1 1.061 0.01 . 2 . . . . . 17 . . . 6160 1 116 . 1 1 17 17 LYS HD3 H 1 1.562 0.01 . 2 . . . . . 17 . . . 6160 1 117 . 1 1 17 17 LYS HD2 H 1 1.451 0.01 . 2 . . . . . 17 . . . 6160 1 118 . 1 1 17 17 LYS HE3 H 1 2.720 0.01 . 2 . . . . . 17 . . . 6160 1 119 . 1 1 17 17 LYS HE2 H 1 2.818 0.01 . 2 . . . . . 17 . . . 6160 1 120 . 1 1 18 18 LYS N N 15 119.120 0.1 . 1 . . . . . 18 . . . 6160 1 121 . 1 1 18 18 LYS H H 1 8.794 0.01 . 1 . . . . . 18 . . . 6160 1 122 . 1 1 18 18 LYS HA H 1 3.989 0.01 . 1 . . . . . 18 . . . 6160 1 123 . 1 1 18 18 LYS HB3 H 1 1.624 0.01 . 2 . . . . . 18 . . . 6160 1 124 . 1 1 18 18 LYS HB2 H 1 1.745 0.01 . 2 . . . . . 18 . . . 6160 1 125 . 1 1 18 18 LYS HG3 H 1 1.308 0.01 . 2 . . . . . 18 . . . 6160 1 126 . 1 1 18 18 LYS HG2 H 1 1.376 0.01 . 2 . . . . . 18 . . . 6160 1 127 . 1 1 18 18 LYS HD3 H 1 1.514 0.01 . 2 . . . . . 18 . . . 6160 1 128 . 1 1 18 18 LYS HE2 H 1 2.850 0.01 . 2 . . . . . 18 . . . 6160 1 129 . 1 1 19 19 CYS N N 15 112.120 0.1 . 1 . . . . . 19 . . . 6160 1 130 . 1 1 19 19 CYS H H 1 7.764 0.01 . 1 . . . . . 19 . . . 6160 1 131 . 1 1 19 19 CYS HA H 1 4.856 0.01 . 1 . . . . . 19 . . . 6160 1 132 . 1 1 19 19 CYS HB3 H 1 3.068 0.01 . 2 . . . . . 19 . . . 6160 1 133 . 1 1 19 19 CYS HB2 H 1 3.147 0.01 . 2 . . . . . 19 . . . 6160 1 134 . 1 1 20 20 GLN N N 15 119.820 0.1 . 1 . . . . . 20 . . . 6160 1 135 . 1 1 20 20 GLN H H 1 8.791 0.01 . 1 . . . . . 20 . . . 6160 1 136 . 1 1 20 20 GLN HA H 1 4.437 0.01 . 1 . . . . . 20 . . . 6160 1 137 . 1 1 20 20 GLN HB3 H 1 1.577 0.01 . 2 . . . . . 20 . . . 6160 1 138 . 1 1 20 20 GLN HB2 H 1 1.500 0.01 . 2 . . . . . 20 . . . 6160 1 139 . 1 1 20 20 GLN HG3 H 1 2.437 0.01 . 2 . . . . . 20 . . . 6160 1 140 . 1 1 20 20 GLN HG2 H 1 2.069 0.01 . 2 . . . . . 20 . . . 6160 1 141 . 1 1 20 20 GLN NE2 N 15 115.370 0.1 . 1 . . . . . 20 . . . 6160 1 142 . 1 1 20 20 GLN HE21 H 1 7.074 0.01 . 2 . . . . . 20 . . . 6160 1 143 . 1 1 20 20 GLN HE22 H 1 6.542 0.01 . 2 . . . . . 20 . . . 6160 1 144 . 1 1 21 21 CYS N N 15 115.450 0.1 . 1 . . . . . 21 . . . 6160 1 145 . 1 1 21 21 CYS H H 1 8.680 0.01 . 1 . . . . . 21 . . . 6160 1 146 . 1 1 21 21 CYS HA H 1 4.929 0.01 . 1 . . . . . 21 . . . 6160 1 147 . 1 1 21 21 CYS HB3 H 1 2.590 0.01 . 2 . . . . . 21 . . . 6160 1 148 . 1 1 21 21 CYS HB2 H 1 3.470 0.01 . 2 . . . . . 21 . . . 6160 1 149 . 1 1 22 22 ASP N N 15 118.540 0.1 . 1 . . . . . 22 . . . 6160 1 150 . 1 1 22 22 ASP H H 1 8.037 0.01 . 1 . . . . . 22 . . . 6160 1 151 . 1 1 22 22 ASP HA H 1 4.782 0.01 . 1 . . . . . 22 . . . 6160 1 152 . 1 1 22 22 ASP HB3 H 1 2.749 0.01 . 2 . . . . . 22 . . . 6160 1 153 . 1 1 22 22 ASP HB2 H 1 2.307 0.01 . 2 . . . . . 22 . . . 6160 1 154 . 1 1 23 23 GLU N N 15 118.540 0.1 . 1 . . . . . 23 . . . 6160 1 155 . 1 1 23 23 GLU H H 1 8.732 0.01 . 1 . . . . . 23 . . . 6160 1 156 . 1 1 23 23 GLU HA H 1 4.061 0.01 . 1 . . . . . 23 . . . 6160 1 157 . 1 1 23 23 GLU HB3 H 1 2.029 0.01 . 2 . . . . . 23 . . . 6160 1 158 . 1 1 23 23 GLU HB2 H 1 1.995 0.01 . 2 . . . . . 23 . . . 6160 1 159 . 1 1 23 23 GLU HG3 H 1 2.283 0.01 . 2 . . . . . 23 . . . 6160 1 160 . 1 1 24 24 LEU N N 15 118.280 0.1 . 1 . . . . . 24 . . . 6160 1 161 . 1 1 24 24 LEU H H 1 7.812 0.01 . 1 . . . . . 24 . . . 6160 1 162 . 1 1 24 24 LEU HA H 1 4.461 0.01 . 1 . . . . . 24 . . . 6160 1 163 . 1 1 24 24 LEU HB3 H 1 1.771 0.01 . 2 . . . . . 24 . . . 6160 1 164 . 1 1 24 24 LEU HB2 H 1 1.626 0.01 . 2 . . . . . 24 . . . 6160 1 165 . 1 1 24 24 LEU HG H 1 1.484 0.01 . 1 . . . . . 24 . . . 6160 1 166 . 1 1 24 24 LEU HD11 H 1 0.767 0.01 . 2 . . . . . 24 . . . 6160 1 167 . 1 1 24 24 LEU HD12 H 1 0.767 0.01 . 2 . . . . . 24 . . . 6160 1 168 . 1 1 24 24 LEU HD13 H 1 0.767 0.01 . 2 . . . . . 24 . . . 6160 1 169 . 1 1 24 24 LEU HD21 H 1 0.558 0.01 . 2 . . . . . 24 . . . 6160 1 170 . 1 1 24 24 LEU HD22 H 1 0.558 0.01 . 2 . . . . . 24 . . . 6160 1 171 . 1 1 24 24 LEU HD23 H 1 0.558 0.01 . 2 . . . . . 24 . . . 6160 1 172 . 1 1 25 25 CYS N N 15 119.820 0.1 . 1 . . . . . 25 . . . 6160 1 173 . 1 1 25 25 CYS H H 1 7.869 0.01 . 1 . . . . . 25 . . . 6160 1 174 . 1 1 25 25 CYS HA H 1 4.381 0.01 . 1 . . . . . 25 . . . 6160 1 175 . 1 1 25 25 CYS HB3 H 1 2.900 0.01 . 2 . . . . . 25 . . . 6160 1 176 . 1 1 25 25 CYS HB2 H 1 2.750 0.01 . 2 . . . . . 25 . . . 6160 1 177 . 1 1 26 26 SER N N 15 119.120 0.1 . 1 . . . . . 26 . . . 6160 1 178 . 1 1 26 26 SER H H 1 8.158 0.01 . 1 . . . . . 26 . . . 6160 1 179 . 1 1 26 26 SER HA H 1 4.014 0.01 . 1 . . . . . 26 . . . 6160 1 180 . 1 1 26 26 SER HB3 H 1 3.797 0.01 . 2 . . . . . 26 . . . 6160 1 181 . 1 1 26 26 SER HB2 H 1 3.754 0.01 . 2 . . . . . 26 . . . 6160 1 182 . 1 1 27 27 TYR N N 15 124.440 0.1 . 1 . . . . . 27 . . . 6160 1 183 . 1 1 27 27 TYR H H 1 7.572 0.01 . 1 . . . . . 27 . . . 6160 1 184 . 1 1 27 27 TYR HA H 1 3.955 0.01 . 1 . . . . . 27 . . . 6160 1 185 . 1 1 27 27 TYR HB3 H 1 2.777 0.01 . 2 . . . . . 27 . . . 6160 1 186 . 1 1 27 27 TYR HB2 H 1 2.585 0.01 . 2 . . . . . 27 . . . 6160 1 187 . 1 1 27 27 TYR HD1 H 1 6.284 0.01 . 2 . . . . . 27 . . . 6160 1 188 . 1 1 27 27 TYR HE1 H 1 6.484 0.01 . 2 . . . . . 27 . . . 6160 1 189 . 1 1 28 28 TYR N N 15 115.200 0.1 . 1 . . . . . 28 . . . 6160 1 190 . 1 1 28 28 TYR H H 1 7.187 0.01 . 1 . . . . . 28 . . . 6160 1 191 . 1 1 28 28 TYR HA H 1 4.184 0.01 . 1 . . . . . 28 . . . 6160 1 192 . 1 1 28 28 TYR HB3 H 1 3.179 0.01 . 2 . . . . . 28 . . . 6160 1 193 . 1 1 28 28 TYR HB2 H 1 2.500 0.01 . 2 . . . . . 28 . . . 6160 1 194 . 1 1 28 28 TYR HD1 H 1 7.020 0.01 . 2 . . . . . 28 . . . 6160 1 195 . 1 1 28 28 TYR HE1 H 1 6.651 0.01 . 2 . . . . . 28 . . . 6160 1 196 . 1 1 29 29 GLN N N 15 116.740 0.1 . 1 . . . . . 29 . . . 6160 1 197 . 1 1 29 29 GLN H H 1 7.784 0.01 . 1 . . . . . 29 . . . 6160 1 198 . 1 1 29 29 GLN HA H 1 3.987 0.01 . 1 . . . . . 29 . . . 6160 1 199 . 1 1 29 29 GLN HB3 H 1 2.170 0.01 . 2 . . . . . 29 . . . 6160 1 200 . 1 1 29 29 GLN HB2 H 1 2.123 0.01 . 2 . . . . . 29 . . . 6160 1 201 . 1 1 29 29 GLN HG3 H 1 2.499 0.01 . 2 . . . . . 29 . . . 6160 1 202 . 1 1 29 29 GLN HG2 H 1 2.579 0.01 . 2 . . . . . 29 . . . 6160 1 203 . 1 1 29 29 GLN NE2 N 15 112.320 0.1 . 1 . . . . . 29 . . . 6160 1 204 . 1 1 29 29 GLN HE21 H 1 6.644 0.01 . 2 . . . . . 29 . . . 6160 1 205 . 1 1 29 29 GLN HE22 H 1 7.427 0.01 . 2 . . . . . 29 . . . 6160 1 206 . 1 1 30 30 SER N N 15 110.580 0.1 . 1 . . . . . 30 . . . 6160 1 207 . 1 1 30 30 SER H H 1 8.655 0.01 . 1 . . . . . 30 . . . 6160 1 208 . 1 1 30 30 SER HA H 1 4.680 0.01 . 1 . . . . . 30 . . . 6160 1 209 . 1 1 30 30 SER HB3 H 1 3.463 0.01 . 2 . . . . . 30 . . . 6160 1 210 . 1 1 30 30 SER HB2 H 1 4.113 0.01 . 2 . . . . . 30 . . . 6160 1 211 . 1 1 30 30 SER HG H 1 4.829 0.01 . 1 . . . . . 30 . . . 6160 1 212 . 1 1 31 31 CYS N N 15 122.640 0.1 . 1 . . . . . 31 . . . 6160 1 213 . 1 1 31 31 CYS H H 1 7.937 0.01 . 1 . . . . . 31 . . . 6160 1 214 . 1 1 31 31 CYS HA H 1 4.926 0.01 . 1 . . . . . 31 . . . 6160 1 215 . 1 1 31 31 CYS HB3 H 1 2.590 0.01 . 2 . . . . . 31 . . . 6160 1 216 . 1 1 31 31 CYS HB2 H 1 3.003 0.01 . 2 . . . . . 31 . . . 6160 1 217 . 1 1 32 32 CYS N N 15 120.590 0.1 . 1 . . . . . 32 . . . 6160 1 218 . 1 1 32 32 CYS H H 1 8.309 0.01 . 1 . . . . . 32 . . . 6160 1 219 . 1 1 32 32 CYS HA H 1 4.676 0.01 . 1 . . . . . 32 . . . 6160 1 220 . 1 1 32 32 CYS HB3 H 1 3.185 0.01 . 2 . . . . . 32 . . . 6160 1 221 . 1 1 32 32 CYS HB2 H 1 3.376 0.01 . 2 . . . . . 32 . . . 6160 1 222 . 1 1 33 33 THR N N 15 116.560 0.1 . 1 . . . . . 33 . . . 6160 1 223 . 1 1 33 33 THR H H 1 9.292 0.01 . 1 . . . . . 33 . . . 6160 1 224 . 1 1 33 33 THR HA H 1 3.936 0.01 . 1 . . . . . 33 . . . 6160 1 225 . 1 1 33 33 THR HB H 1 4.226 0.01 . 1 . . . . . 33 . . . 6160 1 226 . 1 1 33 33 THR HG21 H 1 1.236 0.01 . 1 . . . . . 33 . . . 6160 1 227 . 1 1 33 33 THR HG22 H 1 1.236 0.01 . 1 . . . . . 33 . . . 6160 1 228 . 1 1 33 33 THR HG23 H 1 1.236 0.01 . 1 . . . . . 33 . . . 6160 1 229 . 1 1 34 34 ASP N N 15 118.020 0.1 . 1 . . . . . 34 . . . 6160 1 230 . 1 1 34 34 ASP H H 1 7.681 0.01 . 1 . . . . . 34 . . . 6160 1 231 . 1 1 34 34 ASP HA H 1 4.757 0.01 . 1 . . . . . 34 . . . 6160 1 232 . 1 1 34 34 ASP HB3 H 1 3.103 0.01 . 2 . . . . . 34 . . . 6160 1 233 . 1 1 34 34 ASP HB2 H 1 2.382 0.01 . 2 . . . . . 34 . . . 6160 1 234 . 1 1 35 35 TYR N N 15 119.120 0.1 . 1 . . . . . 35 . . . 6160 1 235 . 1 1 35 35 TYR H H 1 7.521 0.01 . 1 . . . . . 35 . . . 6160 1 236 . 1 1 35 35 TYR HA H 1 3.680 0.01 . 1 . . . . . 35 . . . 6160 1 237 . 1 1 35 35 TYR HB3 H 1 2.854 0.01 . 2 . . . . . 35 . . . 6160 1 238 . 1 1 35 35 TYR HB2 H 1 3.447 0.01 . 2 . . . . . 35 . . . 6160 1 239 . 1 1 35 35 TYR HD1 H 1 7.042 0.01 . 2 . . . . . 35 . . . 6160 1 240 . 1 1 35 35 TYR HE1 H 1 6.552 0.01 . 2 . . . . . 35 . . . 6160 1 241 . 1 1 36 36 THR N N 15 113.400 0.1 . 1 . . . . . 36 . . . 6160 1 242 . 1 1 36 36 THR H H 1 8.466 0.01 . 1 . . . . . 36 . . . 6160 1 243 . 1 1 36 36 THR HA H 1 3.187 0.01 . 1 . . . . . 36 . . . 6160 1 244 . 1 1 36 36 THR HB H 1 3.994 0.01 . 1 . . . . . 36 . . . 6160 1 245 . 1 1 36 36 THR HG21 H 1 1.080 0.01 . 1 . . . . . 36 . . . 6160 1 246 . 1 1 36 36 THR HG22 H 1 1.080 0.01 . 1 . . . . . 36 . . . 6160 1 247 . 1 1 36 36 THR HG23 H 1 1.080 0.01 . 1 . . . . . 36 . . . 6160 1 248 . 1 1 37 37 ALA N N 15 121.870 0.1 . 1 . . . . . 37 . . . 6160 1 249 . 1 1 37 37 ALA H H 1 7.421 0.01 . 1 . . . . . 37 . . . 6160 1 250 . 1 1 37 37 ALA HA H 1 3.860 0.01 . 1 . . . . . 37 . . . 6160 1 251 . 1 1 37 37 ALA HB1 H 1 1.245 0.01 . 1 . . . . . 37 . . . 6160 1 252 . 1 1 37 37 ALA HB2 H 1 1.245 0.01 . 1 . . . . . 37 . . . 6160 1 253 . 1 1 37 37 ALA HB3 H 1 1.245 0.01 . 1 . . . . . 37 . . . 6160 1 254 . 1 1 38 38 GLU N N 15 112.370 0.1 . 1 . . . . . 38 . . . 6160 1 255 . 1 1 38 38 GLU H H 1 7.954 0.01 . 1 . . . . . 38 . . . 6160 1 256 . 1 1 38 38 GLU HA H 1 4.016 0.01 . 1 . . . . . 38 . . . 6160 1 257 . 1 1 38 38 GLU HB3 H 1 1.471 0.01 . 2 . . . . . 38 . . . 6160 1 258 . 1 1 38 38 GLU HB2 H 1 1.744 0.01 . 2 . . . . . 38 . . . 6160 1 259 . 1 1 38 38 GLU HG3 H 1 2.072 0.01 . 2 . . . . . 38 . . . 6160 1 260 . 1 1 39 39 CYS N N 15 113.400 0.1 . 1 . . . . . 39 . . . 6160 1 261 . 1 1 39 39 CYS H H 1 8.269 0.01 . 1 . . . . . 39 . . . 6160 1 262 . 1 1 39 39 CYS HA H 1 4.870 0.01 . 1 . . . . . 39 . . . 6160 1 263 . 1 1 39 39 CYS HB3 H 1 2.070 0.01 . 2 . . . . . 39 . . . 6160 1 264 . 1 1 39 39 CYS HB2 H 1 3.105 0.01 . 2 . . . . . 39 . . . 6160 1 265 . 1 1 40 40 LYS N N 15 120.330 0.1 . 1 . . . . . 40 . . . 6160 1 266 . 1 1 40 40 LYS H H 1 7.475 0.01 . 1 . . . . . 40 . . . 6160 1 267 . 1 1 40 40 LYS HA H 1 4.419 0.01 . 1 . . . . . 40 . . . 6160 1 268 . 1 1 40 40 LYS HB3 H 1 1.585 0.01 . 2 . . . . . 40 . . . 6160 1 269 . 1 1 40 40 LYS HB2 H 1 1.633 0.01 . 2 . . . . . 40 . . . 6160 1 270 . 1 1 40 40 LYS HG3 H 1 1.139 0.01 . 2 . . . . . 40 . . . 6160 1 271 . 1 1 40 40 LYS HG2 H 1 1.031 0.01 . 2 . . . . . 40 . . . 6160 1 272 . 1 1 40 40 LYS HD3 H 1 1.776 0.01 . 2 . . . . . 40 . . . 6160 1 273 . 1 1 40 40 LYS HD2 H 1 1.750 0.01 . 2 . . . . . 40 . . . 6160 1 274 . 1 1 40 40 LYS HE2 H 1 2.880 0.01 . 2 . . . . . 40 . . . 6160 1 275 . 1 1 41 41 PRO HA H 1 4.215 0.01 . 1 . . . . . 41 . . . 6160 1 276 . 1 1 41 41 PRO HB3 H 1 1.910 0.01 . 2 . . . . . 41 . . . 6160 1 277 . 1 1 41 41 PRO HB2 H 1 2.270 0.01 . 2 . . . . . 41 . . . 6160 1 278 . 1 1 41 41 PRO HG3 H 1 1.772 0.01 . 2 . . . . . 41 . . . 6160 1 279 . 1 1 41 41 PRO HG2 H 1 2.115 0.01 . 2 . . . . . 41 . . . 6160 1 280 . 1 1 41 41 PRO HD3 H 1 3.393 0.01 . 2 . . . . . 41 . . . 6160 1 281 . 1 1 41 41 PRO HD2 H 1 3.174 0.01 . 2 . . . . . 41 . . . 6160 1 282 . 1 1 42 42 GLN N N 15 119.820 0.1 . 1 . . . . . 42 . . . 6160 1 283 . 1 1 42 42 GLN H H 1 8.467 0.01 . 1 . . . . . 42 . . . 6160 1 284 . 1 1 42 42 GLN HA H 1 4.164 0.01 . 1 . . . . . 42 . . . 6160 1 285 . 1 1 42 42 GLN HB3 H 1 1.949 0.01 . 2 . . . . . 42 . . . 6160 1 286 . 1 1 42 42 GLN HB2 H 1 1.832 0.01 . 2 . . . . . 42 . . . 6160 1 287 . 1 1 42 42 GLN HG2 H 1 2.244 0.01 . 2 . . . . . 42 . . . 6160 1 288 . 1 1 42 42 GLN NE2 N 15 112.690 0.1 . 1 . . . . . 42 . . . 6160 1 289 . 1 1 42 42 GLN HE21 H 1 6.755 0.01 . 2 . . . . . 42 . . . 6160 1 290 . 1 1 42 42 GLN HE22 H 1 7.446 0.01 . 2 . . . . . 42 . . . 6160 1 291 . 1 1 43 43 VAL N N 15 121.360 0.1 . 1 . . . . . 43 . . . 6160 1 292 . 1 1 43 43 VAL H H 1 8.054 0.01 . 1 . . . . . 43 . . . 6160 1 293 . 1 1 43 43 VAL HA H 1 4.038 0.01 . 1 . . . . . 43 . . . 6160 1 294 . 1 1 43 43 VAL HB H 1 1.949 0.01 . 1 . . . . . 43 . . . 6160 1 295 . 1 1 43 43 VAL HG21 H 1 0.796 0.01 . 2 . . . . . 43 . . . 6160 1 296 . 1 1 43 43 VAL HG22 H 1 0.796 0.01 . 2 . . . . . 43 . . . 6160 1 297 . 1 1 43 43 VAL HG23 H 1 0.796 0.01 . 2 . . . . . 43 . . . 6160 1 298 . 1 1 43 43 VAL HG11 H 1 0.790 0.01 . 2 . . . . . 43 . . . 6160 1 299 . 1 1 43 43 VAL HG12 H 1 0.790 0.01 . 2 . . . . . 43 . . . 6160 1 300 . 1 1 43 43 VAL HG13 H 1 0.790 0.01 . 2 . . . . . 43 . . . 6160 1 301 . 1 1 44 44 THR N N 15 118.540 0.1 . 1 . . . . . 44 . . . 6160 1 302 . 1 1 44 44 THR H H 1 8.182 0.01 . 1 . . . . . 44 . . . 6160 1 303 . 1 1 44 44 THR HA H 1 4.211 0.01 . 1 . . . . . 44 . . . 6160 1 304 . 1 1 44 44 THR HB H 1 4.030 0.01 . 1 . . . . . 44 . . . 6160 1 305 . 1 1 44 44 THR HG21 H 1 1.047 0.01 . 1 . . . . . 44 . . . 6160 1 306 . 1 1 44 44 THR HG22 H 1 1.047 0.01 . 1 . . . . . 44 . . . 6160 1 307 . 1 1 44 44 THR HG23 H 1 1.047 0.01 . 1 . . . . . 44 . . . 6160 1 308 . 1 1 45 45 ARG N N 15 123.720 0.1 . 1 . . . . . 45 . . . 6160 1 309 . 1 1 45 45 ARG H H 1 8.307 0.01 . 1 . . . . . 45 . . . 6160 1 310 . 1 1 45 45 ARG HA H 1 4.210 0.01 . 1 . . . . . 45 . . . 6160 1 311 . 1 1 45 45 ARG HB3 H 1 1.730 0.01 . 2 . . . . . 45 . . . 6160 1 312 . 1 1 45 45 ARG HB2 H 1 1.619 0.01 . 2 . . . . . 45 . . . 6160 1 313 . 1 1 45 45 ARG HG3 H 1 1.450 0.01 . 2 . . . . . 45 . . . 6160 1 314 . 1 1 45 45 ARG HG2 H 1 1.492 0.01 . 2 . . . . . 45 . . . 6160 1 315 . 1 1 45 45 ARG HD2 H 1 2.994 0.01 . 2 . . . . . 45 . . . 6160 1 316 . 1 1 45 45 ARG HE H 1 7.190 0.01 . 1 . . . . . 45 . . . 6160 1 317 . 1 1 46 46 GLY N N 15 110.390 0.1 . 1 . . . . . 46 . . . 6160 1 318 . 1 1 46 46 GLY H H 1 8.302 0.01 . 1 . . . . . 46 . . . 6160 1 319 . 1 1 46 46 GLY HA3 H 1 3.848 0.01 . 2 . . . . . 46 . . . 6160 1 320 . 1 1 46 46 GLY HA2 H 1 3.786 0.01 . 2 . . . . . 46 . . . 6160 1 321 . 1 1 47 47 ASP N N 15 119.820 0.1 . 1 . . . . . 47 . . . 6160 1 322 . 1 1 47 47 ASP H H 1 8.165 0.01 . 1 . . . . . 47 . . . 6160 1 323 . 1 1 47 47 ASP HA H 1 4.459 0.01 . 1 . . . . . 47 . . . 6160 1 324 . 1 1 47 47 ASP HB3 H 1 2.474 0.01 . 2 . . . . . 47 . . . 6160 1 325 . 1 1 47 47 ASP HB2 H 1 2.140 0.01 . 2 . . . . . 47 . . . 6160 1 326 . 1 1 48 48 VAL N N 15 119.380 0.1 . 1 . . . . . 48 . . . 6160 1 327 . 1 1 48 48 VAL H H 1 7.839 0.01 . 1 . . . . . 48 . . . 6160 1 328 . 1 1 48 48 VAL HA H 1 3.929 0.01 . 1 . . . . . 48 . . . 6160 1 329 . 1 1 48 48 VAL HB H 1 1.856 0.01 . 1 . . . . . 48 . . . 6160 1 330 . 1 1 48 48 VAL HG21 H 1 0.671 0.01 . 2 . . . . . 48 . . . 6160 1 331 . 1 1 48 48 VAL HG22 H 1 0.671 0.01 . 2 . . . . . 48 . . . 6160 1 332 . 1 1 48 48 VAL HG23 H 1 0.671 0.01 . 2 . . . . . 48 . . . 6160 1 333 . 1 1 48 48 VAL HG11 H 1 0.670 0.01 . 2 . . . . . 48 . . . 6160 1 334 . 1 1 48 48 VAL HG12 H 1 0.670 0.01 . 2 . . . . . 48 . . . 6160 1 335 . 1 1 48 48 VAL HG13 H 1 0.670 0.01 . 2 . . . . . 48 . . . 6160 1 336 . 1 1 49 49 PHE N N 15 123.670 0.1 . 1 . . . . . 49 . . . 6160 1 337 . 1 1 49 49 PHE H H 1 8.271 0.01 . 1 . . . . . 49 . . . 6160 1 338 . 1 1 49 49 PHE HA H 1 4.576 0.01 . 1 . . . . . 49 . . . 6160 1 339 . 1 1 49 49 PHE HB3 H 1 2.995 0.01 . 2 . . . . . 49 . . . 6160 1 340 . 1 1 49 49 PHE HB2 H 1 2.897 0.01 . 2 . . . . . 49 . . . 6160 1 341 . 1 1 49 49 PHE HD1 H 1 7.130 0.01 . 2 . . . . . 49 . . . 6160 1 342 . 1 1 49 49 PHE HE1 H 1 7.206 0.01 . 2 . . . . . 49 . . . 6160 1 343 . 1 1 49 49 PHE HZ H 1 7.158 0.01 . 1 . . . . . 49 . . . 6160 1 344 . 1 1 50 50 THR N N 15 116.740 0.1 . 1 . . . . . 50 . . . 6160 1 345 . 1 1 50 50 THR H H 1 7.978 0.01 . 1 . . . . . 50 . . . 6160 1 346 . 1 1 50 50 THR HA H 1 4.125 0.01 . 1 . . . . . 50 . . . 6160 1 347 . 1 1 50 50 THR HB H 1 4.042 0.01 . 1 . . . . . 50 . . . 6160 1 348 . 1 1 50 50 THR HG21 H 1 1.037 0.01 . 1 . . . . . 50 . . . 6160 1 349 . 1 1 50 50 THR HG22 H 1 1.037 0.01 . 1 . . . . . 50 . . . 6160 1 350 . 1 1 50 50 THR HG23 H 1 1.037 0.01 . 1 . . . . . 50 . . . 6160 1 351 . 1 1 51 51 MET N N 15 128.040 0.1 . 1 . . . . . 51 . . . 6160 1 352 . 1 1 51 51 MET H H 1 7.911 0.01 . 1 . . . . . 51 . . . 6160 1 353 . 1 1 51 51 MET HA H 1 4.448 0.01 . 1 . . . . . 51 . . . 6160 1 354 . 1 1 51 51 MET HB3 H 1 2.140 0.01 . 2 . . . . . 51 . . . 6160 1 355 . 1 1 51 51 MET HB2 H 1 2.460 0.01 . 2 . . . . . 51 . . . 6160 1 356 . 1 1 51 51 MET HG3 H 1 4.240 0.01 . 2 . . . . . 51 . . . 6160 1 357 . 1 1 51 51 MET HG2 H 1 4.400 0.01 . 2 . . . . . 51 . . . 6160 1 stop_ save_