################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19789 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 19789 1 2 '2D 1H-13C HSQC' . . . 19789 1 3 '3D CBCA(CO)NH' . . . 19789 1 4 '3D C(CO)NH' . . . 19789 1 5 '3D HNCACB' . . . 19789 1 6 '3D H(CCO)NH' . . . 19789 1 7 '3D 1H-15N NOESY' . . . 19789 1 8 '3D 1H-13C NOESY aliphatic' . . . 19789 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CE C 13 16.826 0.30 . 1 . . . C 1 MET CE . 19789 1 2 . 1 1 1 1 MET HE1 H 1 2.072 0.05 . 1 . . . C 1 MET ME . 19789 1 3 . 1 1 1 1 MET HE2 H 1 2.072 0.05 . 1 . . . C 1 MET ME . 19789 1 4 . 1 1 1 1 MET HE3 H 1 2.072 0.05 . 1 . . . C 1 MET ME . 19789 1 5 . 1 1 3 3 ASP N N 15 122.928 0.50 . 1 . . . C 3 ASP N . 19789 1 6 . 1 1 3 3 ASP H H 1 8.538 0.05 . 1 . . . C 3 ASP HN . 19789 1 7 . 1 1 3 3 ASP HA H 1 4.466 0.05 . 1 . . . C 3 ASP HA . 19789 1 8 . 1 1 3 3 ASP HB2 H 1 2.689 0.05 . 1 . . . C 3 ASP HB1 . 19789 1 9 . 1 1 4 4 ILE N N 15 119.305 0.50 . 1 . . . C 4 ILE N . 19789 1 10 . 1 1 4 4 ILE H H 1 8.236 0.05 . 1 . . . C 4 ILE HN . 19789 1 11 . 1 1 4 4 ILE CA C 13 63.825 0.30 . 1 . . . C 4 ILE CA . 19789 1 12 . 1 1 4 4 ILE HA H 1 3.911 0.05 . 1 . . . C 4 ILE HA . 19789 1 13 . 1 1 4 4 ILE CB C 13 37.641 0.30 . 1 . . . C 4 ILE CB . 19789 1 14 . 1 1 4 4 ILE HB H 1 1.656 0.05 . 1 . . . C 4 ILE HB . 19789 1 15 . 1 1 4 4 ILE CG1 C 13 27.015 0.30 . 1 . . . C 4 ILE CG1 . 19789 1 16 . 1 1 4 4 ILE HG12 H 1 0.934 0.05 . 2 . . . C 4 ILE HG12 . 19789 1 17 . 1 1 4 4 ILE CD1 C 13 13.371 0.30 . 1 . . . C 4 ILE CD1 . 19789 1 18 . 1 1 4 4 ILE HD11 H 1 0.686 0.05 . 1 . . . C 4 ILE MD . 19789 1 19 . 1 1 4 4 ILE HD12 H 1 0.686 0.05 . 1 . . . C 4 ILE MD . 19789 1 20 . 1 1 4 4 ILE HD13 H 1 0.686 0.05 . 1 . . . C 4 ILE MD . 19789 1 21 . 1 1 4 4 ILE CG2 C 13 17.092 0.30 . 1 . . . C 4 ILE CG2 . 19789 1 22 . 1 1 4 4 ILE HG21 H 1 0.568 0.05 . 1 . . . C 4 ILE MG . 19789 1 23 . 1 1 4 4 ILE HG22 H 1 0.568 0.05 . 1 . . . C 4 ILE MG . 19789 1 24 . 1 1 4 4 ILE HG23 H 1 0.568 0.05 . 1 . . . C 4 ILE MG . 19789 1 25 . 1 1 5 5 TYR N N 15 120.903 0.50 . 1 . . . C 5 TYR N . 19789 1 26 . 1 1 5 5 TYR H H 1 7.618 0.05 . 1 . . . C 5 TYR HN . 19789 1 27 . 1 1 6 6 LYS N N 15 120.946 0.50 . 1 . . . C 6 LYS N . 19789 1 28 . 1 1 6 6 LYS H H 1 7.894 0.05 . 1 . . . C 6 LYS HN . 19789 1 29 . 1 1 7 7 ALA N N 15 120.284 0.50 . 1 . . . C 7 ALA N . 19789 1 30 . 1 1 7 7 ALA H H 1 7.934 0.05 . 1 . . . C 7 ALA HN . 19789 1 31 . 1 1 7 7 ALA CB C 13 18.003 0.30 . 1 . . . C 7 ALA CB . 19789 1 32 . 1 1 7 7 ALA HB1 H 1 1.401 0.05 . 1 . . . C 7 ALA MB . 19789 1 33 . 1 1 7 7 ALA HB2 H 1 1.401 0.05 . 1 . . . C 7 ALA MB . 19789 1 34 . 1 1 7 7 ALA HB3 H 1 1.401 0.05 . 1 . . . C 7 ALA MB . 19789 1 35 . 1 1 8 8 ALA N N 15 119.988 0.50 . 1 . . . C 8 ALA N . 19789 1 36 . 1 1 8 8 ALA H H 1 7.501 0.05 . 1 . . . C 8 ALA HN . 19789 1 37 . 1 1 8 8 ALA CB C 13 18.400 0.30 . 1 . . . C 8 ALA CB . 19789 1 38 . 1 1 8 8 ALA HB1 H 1 1.551 0.05 . 1 . . . C 8 ALA MB . 19789 1 39 . 1 1 8 8 ALA HB2 H 1 1.551 0.05 . 1 . . . C 8 ALA MB . 19789 1 40 . 1 1 8 8 ALA HB3 H 1 1.551 0.05 . 1 . . . C 8 ALA MB . 19789 1 41 . 1 1 9 9 VAL N N 15 119.175 0.50 . 1 . . . C 9 VAL N . 19789 1 42 . 1 1 9 9 VAL H H 1 8.077 0.05 . 1 . . . C 9 VAL HN . 19789 1 43 . 1 1 9 9 VAL CA C 13 66.376 0.30 . 1 . . . C 9 VAL CA . 19789 1 44 . 1 1 9 9 VAL HA H 1 3.560 0.05 . 1 . . . C 9 VAL HA . 19789 1 45 . 1 1 9 9 VAL CB C 13 31.756 0.30 . 1 . . . C 9 VAL CB . 19789 1 46 . 1 1 9 9 VAL HB H 1 2.207 0.05 . 1 . . . C 9 VAL HB . 19789 1 47 . 1 1 9 9 VAL CG2 C 13 23.388 0.30 . 2 . . . C 9 VAL CG2 . 19789 1 48 . 1 1 9 9 VAL HG21 H 1 0.977 0.05 . 2 . . . C 9 VAL MG2 . 19789 1 49 . 1 1 9 9 VAL HG22 H 1 0.977 0.05 . 2 . . . C 9 VAL MG2 . 19789 1 50 . 1 1 9 9 VAL HG23 H 1 0.977 0.05 . 2 . . . C 9 VAL MG2 . 19789 1 51 . 1 1 9 9 VAL CG1 C 13 22.002 0.30 . 2 . . . C 9 VAL CG1 . 19789 1 52 . 1 1 9 9 VAL HG11 H 1 0.919 0.05 . 2 . . . C 9 VAL MG1 . 19789 1 53 . 1 1 9 9 VAL HG12 H 1 0.919 0.05 . 2 . . . C 9 VAL MG1 . 19789 1 54 . 1 1 9 9 VAL HG13 H 1 0.919 0.05 . 2 . . . C 9 VAL MG1 . 19789 1 55 . 1 1 10 10 GLU N N 15 118.387 0.50 . 1 . . . C 10 GLU N . 19789 1 56 . 1 1 10 10 GLU H H 1 7.802 0.05 . 1 . . . C 10 GLU HN . 19789 1 57 . 1 1 10 10 GLU HA H 1 4.117 0.05 . 1 . . . C 10 GLU HA . 19789 1 58 . 1 1 10 10 GLU HG2 H 1 2.477 0.05 . 2 . . . C 10 GLU HG2 . 19789 1 59 . 1 1 10 10 GLU HG3 H 1 2.326 0.05 . 2 . . . C 10 GLU HG3 . 19789 1 60 . 1 1 11 11 GLN N N 15 114.922 0.50 . 1 . . . C 11 GLN N . 19789 1 61 . 1 1 11 11 GLN H H 1 7.377 0.05 . 1 . . . C 11 GLN HN . 19789 1 62 . 1 1 12 12 LEU N N 15 120.676 0.50 . 1 . . . C 12 LEU N . 19789 1 63 . 1 1 12 12 LEU H H 1 7.388 0.05 . 1 . . . C 12 LEU HN . 19789 1 64 . 1 1 12 12 LEU CA C 13 55.203 0.30 . 1 . . . C 12 LEU CA . 19789 1 65 . 1 1 12 12 LEU HA H 1 4.519 0.05 . 1 . . . C 12 LEU HA . 19789 1 66 . 1 1 12 12 LEU CB C 13 43.094 0.30 . 1 . . . C 12 LEU CB . 19789 1 67 . 1 1 12 12 LEU HB2 H 1 1.966 0.05 . 2 . . . C 12 LEU HB2 . 19789 1 68 . 1 1 12 12 LEU HB3 H 1 1.445 0.05 . 2 . . . C 12 LEU HB3 . 19789 1 69 . 1 1 12 12 LEU CD1 C 13 23.093 0.30 . 2 . . . C 12 LEU CD1 . 19789 1 70 . 1 1 12 12 LEU HD11 H 1 0.897 0.05 . 2 . . . C 12 LEU MD1 . 19789 1 71 . 1 1 12 12 LEU HD12 H 1 0.897 0.05 . 2 . . . C 12 LEU MD1 . 19789 1 72 . 1 1 12 12 LEU HD13 H 1 0.897 0.05 . 2 . . . C 12 LEU MD1 . 19789 1 73 . 1 1 12 12 LEU CD2 C 13 27.342 0.30 . 2 . . . C 12 LEU CD2 . 19789 1 74 . 1 1 12 12 LEU HD21 H 1 0.927 0.05 . 2 . . . C 12 LEU MD2 . 19789 1 75 . 1 1 12 12 LEU HD22 H 1 0.927 0.05 . 2 . . . C 12 LEU MD2 . 19789 1 76 . 1 1 12 12 LEU HD23 H 1 0.927 0.05 . 2 . . . C 12 LEU MD2 . 19789 1 77 . 1 1 13 13 THR N N 15 113.723 0.50 . 1 . . . C 13 THR N . 19789 1 78 . 1 1 13 13 THR H H 1 8.875 0.05 . 1 . . . C 13 THR HN . 19789 1 79 . 1 1 13 13 THR CA C 13 60.944 0.30 . 1 . . . C 13 THR CA . 19789 1 80 . 1 1 13 13 THR HA H 1 4.438 0.05 . 1 . . . C 13 THR HA . 19789 1 81 . 1 1 13 13 THR HB H 1 4.831 0.05 . 1 . . . C 13 THR HB . 19789 1 82 . 1 1 13 13 THR CG2 C 13 22.070 0.30 . 1 . . . C 13 THR CG2 . 19789 1 83 . 1 1 13 13 THR HG21 H 1 1.393 0.05 . 1 . . . C 13 THR MG . 19789 1 84 . 1 1 13 13 THR HG22 H 1 1.393 0.05 . 1 . . . C 13 THR MG . 19789 1 85 . 1 1 13 13 THR HG23 H 1 1.393 0.05 . 1 . . . C 13 THR MG . 19789 1 86 . 1 1 14 14 GLU N N 15 121.739 0.50 . 1 . . . C 14 GLU N . 19789 1 87 . 1 1 14 14 GLU H H 1 9.003 0.05 . 1 . . . C 14 GLU HN . 19789 1 88 . 1 1 14 14 GLU HG2 H 1 2.372 0.05 . 2 . . . C 14 GLU HG2 . 19789 1 89 . 1 1 15 15 GLU N N 15 117.808 0.50 . 1 . . . C 15 GLU N . 19789 1 90 . 1 1 15 15 GLU H H 1 8.538 0.05 . 1 . . . C 15 GLU HN . 19789 1 91 . 1 1 15 15 GLU HA H 1 4.078 0.05 . 1 . . . C 15 GLU HA . 19789 1 92 . 1 1 15 15 GLU HG2 H 1 2.330 0.05 . 2 . . . C 15 GLU HG2 . 19789 1 93 . 1 1 16 16 GLN N N 15 119.080 0.50 . 1 . . . C 16 GLN N . 19789 1 94 . 1 1 16 16 GLN H H 1 7.875 0.05 . 1 . . . C 16 GLN HN . 19789 1 95 . 1 1 16 16 GLN CA C 13 59.022 0.30 . 1 . . . C 16 GLN CA . 19789 1 96 . 1 1 16 16 GLN HA H 1 3.907 0.05 . 1 . . . C 16 GLN HA . 19789 1 97 . 1 1 16 16 GLN CG C 13 34.915 0.30 . 1 . . . C 16 GLN CG . 19789 1 98 . 1 1 17 17 LYS N N 15 118.934 0.50 . 1 . . . C 17 LYS N . 19789 1 99 . 1 1 17 17 LYS H H 1 8.650 0.05 . 1 . . . C 17 LYS HN . 19789 1 100 . 1 1 18 18 ASN CA C 13 56.041 0.30 . 1 . . . C 18 ASN CA . 19789 1 101 . 1 1 18 18 ASN HA H 1 4.557 0.05 . 1 . . . C 18 ASN HA . 19789 1 102 . 1 1 18 18 ASN CB C 13 37.848 0.30 . 1 . . . C 18 ASN CB . 19789 1 103 . 1 1 18 18 ASN HB2 H 1 3.021 0.05 . 2 . . . C 18 ASN HB2 . 19789 1 104 . 1 1 18 18 ASN HB3 H 1 2.823 0.05 . 2 . . . C 18 ASN HB3 . 19789 1 105 . 1 1 19 19 GLU N N 15 123.449 0.50 . 1 . . . C 19 GLU N . 19789 1 106 . 1 1 19 19 GLU H H 1 8.131 0.05 . 1 . . . C 19 GLU HN . 19789 1 107 . 1 1 19 19 GLU CA C 13 60.157 0.30 . 1 . . . C 19 GLU CA . 19789 1 108 . 1 1 19 19 GLU HA H 1 4.182 0.05 . 1 . . . C 19 GLU HA . 19789 1 109 . 1 1 19 19 GLU CB C 13 29.385 0.30 . 1 . . . C 19 GLU CB . 19789 1 110 . 1 1 19 19 GLU HB2 H 1 2.061 0.05 . 2 . . . C 19 GLU HB2 . 19789 1 111 . 1 1 19 19 GLU CG C 13 36.692 0.30 . 1 . . . C 19 GLU CG . 19789 1 112 . 1 1 19 19 GLU HG2 H 1 2.542 0.05 . 2 . . . C 19 GLU HG2 . 19789 1 113 . 1 1 19 19 GLU HG3 H 1 2.186 0.05 . 2 . . . C 19 GLU HG3 . 19789 1 114 . 1 1 20 20 PHE N N 15 117.873 0.50 . 1 . . . C 20 PHE N . 19789 1 115 . 1 1 20 20 PHE H H 1 8.645 0.05 . 1 . . . C 20 PHE HN . 19789 1 116 . 1 1 21 21 LYS N N 15 122.555 0.50 . 1 . . . C 21 LYS N . 19789 1 117 . 1 1 21 21 LYS H H 1 8.781 0.05 . 1 . . . C 21 LYS HN . 19789 1 118 . 1 1 22 22 ALA N N 15 121.657 0.50 . 1 . . . C 22 ALA N . 19789 1 119 . 1 1 22 22 ALA H H 1 7.844 0.05 . 1 . . . C 22 ALA HN . 19789 1 120 . 1 1 22 22 ALA CB C 13 17.683 0.30 . 1 . . . C 22 ALA CB . 19789 1 121 . 1 1 22 22 ALA HB1 H 1 1.581 0.05 . 1 . . . C 22 ALA MB . 19789 1 122 . 1 1 22 22 ALA HB2 H 1 1.581 0.05 . 1 . . . C 22 ALA MB . 19789 1 123 . 1 1 22 22 ALA HB3 H 1 1.581 0.05 . 1 . . . C 22 ALA MB . 19789 1 124 . 1 1 23 23 ALA N N 15 119.044 0.50 . 1 . . . C 23 ALA N . 19789 1 125 . 1 1 23 23 ALA H H 1 8.141 0.05 . 1 . . . C 23 ALA HN . 19789 1 126 . 1 1 23 23 ALA CB C 13 18.439 0.30 . 1 . . . C 23 ALA CB . 19789 1 127 . 1 1 23 23 ALA HB1 H 1 1.781 0.05 . 1 . . . C 23 ALA MB . 19789 1 128 . 1 1 23 23 ALA HB2 H 1 1.781 0.05 . 1 . . . C 23 ALA MB . 19789 1 129 . 1 1 23 23 ALA HB3 H 1 1.781 0.05 . 1 . . . C 23 ALA MB . 19789 1 130 . 1 1 24 24 PHE N N 15 121.051 0.50 . 1 . . . C 24 PHE N . 19789 1 131 . 1 1 24 24 PHE H H 1 8.942 0.05 . 1 . . . C 24 PHE HN . 19789 1 132 . 1 1 25 25 ASP N N 15 116.425 0.50 . 1 . . . C 25 ASP N . 19789 1 133 . 1 1 25 25 ASP H H 1 8.546 0.05 . 1 . . . C 25 ASP HN . 19789 1 134 . 1 1 26 26 ILE N N 15 119.584 0.50 . 1 . . . C 26 ILE N . 19789 1 135 . 1 1 26 26 ILE H H 1 7.314 0.05 . 1 . . . C 26 ILE HN . 19789 1 136 . 1 1 26 26 ILE HA H 1 3.733 0.05 . 1 . . . C 26 ILE HA . 19789 1 137 . 1 1 26 26 ILE CB C 13 37.861 0.30 . 1 . . . C 26 ILE CB . 19789 1 138 . 1 1 26 26 ILE HB H 1 1.937 0.05 . 1 . . . C 26 ILE HB . 19789 1 139 . 1 1 26 26 ILE CG1 C 13 28.780 0.30 . 1 . . . C 26 ILE CG1 . 19789 1 140 . 1 1 26 26 ILE HG12 H 1 1.111 0.05 . 2 . . . C 26 ILE HG12 . 19789 1 141 . 1 1 26 26 ILE CD1 C 13 13.543 0.30 . 1 . . . C 26 ILE CD1 . 19789 1 142 . 1 1 26 26 ILE HD11 H 1 0.816 0.05 . 1 . . . C 26 ILE MD . 19789 1 143 . 1 1 26 26 ILE HD12 H 1 0.816 0.05 . 1 . . . C 26 ILE MD . 19789 1 144 . 1 1 26 26 ILE HD13 H 1 0.816 0.05 . 1 . . . C 26 ILE MD . 19789 1 145 . 1 1 26 26 ILE CG2 C 13 17.368 0.30 . 1 . . . C 26 ILE CG2 . 19789 1 146 . 1 1 26 26 ILE HG21 H 1 0.717 0.05 . 1 . . . C 26 ILE MG . 19789 1 147 . 1 1 26 26 ILE HG22 H 1 0.717 0.05 . 1 . . . C 26 ILE MG . 19789 1 148 . 1 1 26 26 ILE HG23 H 1 0.717 0.05 . 1 . . . C 26 ILE MG . 19789 1 149 . 1 1 27 27 PHE N N 15 120.837 0.50 . 1 . . . C 27 PHE N . 19789 1 150 . 1 1 27 27 PHE H H 1 8.103 0.05 . 1 . . . C 27 PHE HN . 19789 1 151 . 1 1 28 28 VAL N N 15 107.855 0.50 . 1 . . . C 28 VAL N . 19789 1 152 . 1 1 28 28 VAL H H 1 7.555 0.05 . 1 . . . C 28 VAL HN . 19789 1 153 . 1 1 28 28 VAL CA C 13 61.754 0.30 . 1 . . . C 28 VAL CA . 19789 1 154 . 1 1 28 28 VAL HA H 1 3.999 0.05 . 1 . . . C 28 VAL HA . 19789 1 155 . 1 1 28 28 VAL CB C 13 31.509 0.30 . 1 . . . C 28 VAL CB . 19789 1 156 . 1 1 28 28 VAL HB H 1 1.885 0.05 . 1 . . . C 28 VAL HB . 19789 1 157 . 1 1 28 28 VAL CG2 C 13 19.195 0.30 . 2 . . . C 28 VAL CG2 . 19789 1 158 . 1 1 28 28 VAL HG21 H 1 0.601 0.05 . 2 . . . C 28 VAL MG2 . 19789 1 159 . 1 1 28 28 VAL HG22 H 1 0.601 0.05 . 2 . . . C 28 VAL MG2 . 19789 1 160 . 1 1 28 28 VAL HG23 H 1 0.601 0.05 . 2 . . . C 28 VAL MG2 . 19789 1 161 . 1 1 28 28 VAL CG1 C 13 21.369 0.30 . 2 . . . C 28 VAL CG1 . 19789 1 162 . 1 1 28 28 VAL HG11 H 1 0.107 0.05 . 2 . . . C 28 VAL MG1 . 19789 1 163 . 1 1 28 28 VAL HG12 H 1 0.107 0.05 . 2 . . . C 28 VAL MG1 . 19789 1 164 . 1 1 28 28 VAL HG13 H 1 0.107 0.05 . 2 . . . C 28 VAL MG1 . 19789 1 165 . 1 1 29 29 LEU N N 15 125.187 0.50 . 1 . . . C 29 LEU N . 19789 1 166 . 1 1 29 29 LEU H H 1 7.229 0.05 . 1 . . . C 29 LEU HN . 19789 1 167 . 1 1 29 29 LEU CB C 13 41.403 0.30 . 1 . . . C 29 LEU CB . 19789 1 168 . 1 1 29 29 LEU HB2 H 1 1.775 0.05 . 2 . . . C 29 LEU HB2 . 19789 1 169 . 1 1 29 29 LEU HB3 H 1 1.592 0.05 . 2 . . . C 29 LEU HB3 . 19789 1 170 . 1 1 29 29 LEU CG C 13 26.644 0.30 . 1 . . . C 29 LEU CG . 19789 1 171 . 1 1 29 29 LEU CD1 C 13 24.213 0.30 . 2 . . . C 29 LEU CD1 . 19789 1 172 . 1 1 29 29 LEU HD11 H 1 0.883 0.05 . 2 . . . C 29 LEU MD1 . 19789 1 173 . 1 1 29 29 LEU HD12 H 1 0.883 0.05 . 2 . . . C 29 LEU MD1 . 19789 1 174 . 1 1 29 29 LEU HD13 H 1 0.883 0.05 . 2 . . . C 29 LEU MD1 . 19789 1 175 . 1 1 29 29 LEU CD2 C 13 24.849 0.30 . 2 . . . C 29 LEU CD2 . 19789 1 176 . 1 1 29 29 LEU HD21 H 1 0.941 0.05 . 2 . . . C 29 LEU MD2 . 19789 1 177 . 1 1 29 29 LEU HD22 H 1 0.941 0.05 . 2 . . . C 29 LEU MD2 . 19789 1 178 . 1 1 29 29 LEU HD23 H 1 0.941 0.05 . 2 . . . C 29 LEU MD2 . 19789 1 179 . 1 1 30 30 GLY N N 15 111.816 0.50 . 1 . . . C 30 GLY N . 19789 1 180 . 1 1 30 30 GLY H H 1 8.799 0.05 . 1 . . . C 30 GLY HN . 19789 1 181 . 1 1 31 31 ALA N N 15 124.151 0.50 . 1 . . . C 31 ALA N . 19789 1 182 . 1 1 31 31 ALA H H 1 7.946 0.05 . 1 . . . C 31 ALA HN . 19789 1 183 . 1 1 31 31 ALA CB C 13 19.773 0.30 . 1 . . . C 31 ALA CB . 19789 1 184 . 1 1 31 31 ALA HB1 H 1 1.496 0.05 . 1 . . . C 31 ALA MB . 19789 1 185 . 1 1 31 31 ALA HB2 H 1 1.496 0.05 . 1 . . . C 31 ALA MB . 19789 1 186 . 1 1 31 31 ALA HB3 H 1 1.496 0.05 . 1 . . . C 31 ALA MB . 19789 1 187 . 1 1 32 32 GLU N N 15 124.621 0.50 . 1 . . . C 32 GLU N . 19789 1 188 . 1 1 32 32 GLU H H 1 9.102 0.05 . 1 . . . C 32 GLU HN . 19789 1 189 . 1 1 32 32 GLU HA H 1 4.085 0.05 . 1 . . . C 32 GLU HA . 19789 1 190 . 1 1 32 32 GLU HB2 H 1 2.051 0.05 . 1 . . . C 32 GLU HB1 . 19789 1 191 . 1 1 32 32 GLU HG2 H 1 2.342 0.05 . 2 . . . C 32 GLU HG2 . 19789 1 192 . 1 1 33 33 ASP N N 15 115.935 0.50 . 1 . . . C 33 ASP N . 19789 1 193 . 1 1 33 33 ASP H H 1 8.199 0.05 . 1 . . . C 33 ASP HN . 19789 1 194 . 1 1 33 33 ASP HA H 1 4.734 0.05 . 1 . . . C 33 ASP HA . 19789 1 195 . 1 1 33 33 ASP HB2 H 1 2.638 0.05 . 1 . . . C 33 ASP HB1 . 19789 1 196 . 1 1 34 34 GLY N N 15 105.713 0.50 . 1 . . . C 34 GLY N . 19789 1 197 . 1 1 34 34 GLY H H 1 7.653 0.05 . 1 . . . C 34 GLY HN . 19789 1 198 . 1 1 35 35 CYS N N 15 113.447 0.50 . 1 . . . C 35 CYS N . 19789 1 199 . 1 1 35 35 CYS H H 1 7.621 0.05 . 1 . . . C 35 CYS HN . 19789 1 200 . 1 1 36 36 ILE N N 15 119.384 0.50 . 1 . . . C 36 ILE N . 19789 1 201 . 1 1 36 36 ILE H H 1 8.793 0.05 . 1 . . . C 36 ILE HN . 19789 1 202 . 1 1 36 36 ILE HA H 1 3.866 0.05 . 1 . . . C 36 ILE HA . 19789 1 203 . 1 1 36 36 ILE CB C 13 39.464 0.30 . 1 . . . C 36 ILE CB . 19789 1 204 . 1 1 36 36 ILE CD1 C 13 14.833 0.30 . 1 . . . C 36 ILE CD1 . 19789 1 205 . 1 1 36 36 ILE HD11 H 1 0.329 0.05 . 1 . . . C 36 ILE MD . 19789 1 206 . 1 1 36 36 ILE HD12 H 1 0.329 0.05 . 1 . . . C 36 ILE MD . 19789 1 207 . 1 1 36 36 ILE HD13 H 1 0.329 0.05 . 1 . . . C 36 ILE MD . 19789 1 208 . 1 1 36 36 ILE CG2 C 13 17.886 0.30 . 1 . . . C 36 ILE CG2 . 19789 1 209 . 1 1 36 36 ILE HG21 H 1 0.832 0.05 . 1 . . . C 36 ILE MG . 19789 1 210 . 1 1 36 36 ILE HG22 H 1 0.832 0.05 . 1 . . . C 36 ILE MG . 19789 1 211 . 1 1 36 36 ILE HG23 H 1 0.832 0.05 . 1 . . . C 36 ILE MG . 19789 1 212 . 1 1 37 37 SER N N 15 125.951 0.50 . 1 . . . C 37 SER N . 19789 1 213 . 1 1 37 37 SER H H 1 9.421 0.05 . 1 . . . C 37 SER HN . 19789 1 214 . 1 1 38 38 THR N N 15 112.286 0.50 . 1 . . . C 38 THR N . 19789 1 215 . 1 1 38 38 THR H H 1 8.816 0.05 . 1 . . . C 38 THR HN . 19789 1 216 . 1 1 38 38 THR CA C 13 66.708 0.30 . 1 . . . C 38 THR CA . 19789 1 217 . 1 1 38 38 THR HA H 1 3.726 0.05 . 1 . . . C 38 THR HA . 19789 1 218 . 1 1 38 38 THR HB H 1 4.236 0.05 . 1 . . . C 38 THR HB . 19789 1 219 . 1 1 38 38 THR CG2 C 13 22.870 0.30 . 1 . . . C 38 THR CG2 . 19789 1 220 . 1 1 38 38 THR HG21 H 1 1.276 0.05 . 1 . . . C 38 THR MG . 19789 1 221 . 1 1 38 38 THR HG22 H 1 1.276 0.05 . 1 . . . C 38 THR MG . 19789 1 222 . 1 1 38 38 THR HG23 H 1 1.276 0.05 . 1 . . . C 38 THR MG . 19789 1 223 . 1 1 39 39 LYS N N 15 122.672 0.50 . 1 . . . C 39 LYS N . 19789 1 224 . 1 1 39 39 LYS H H 1 8.016 0.05 . 1 . . . C 39 LYS HN . 19789 1 225 . 1 1 40 40 GLU N N 15 119.098 0.50 . 1 . . . C 40 GLU N . 19789 1 226 . 1 1 40 40 GLU H H 1 7.705 0.05 . 1 . . . C 40 GLU HN . 19789 1 227 . 1 1 40 40 GLU HA H 1 4.184 0.05 . 1 . . . C 40 GLU HA . 19789 1 228 . 1 1 40 40 GLU HG2 H 1 2.584 0.05 . 2 . . . C 40 GLU HG2 . 19789 1 229 . 1 1 40 40 GLU HG3 H 1 2.306 0.05 . 2 . . . C 40 GLU HG3 . 19789 1 230 . 1 1 41 41 LEU N N 15 119.205 0.50 . 1 . . . C 41 LEU N . 19789 1 231 . 1 1 41 41 LEU H H 1 8.356 0.05 . 1 . . . C 41 LEU HN . 19789 1 232 . 1 1 41 41 LEU CA C 13 57.688 0.30 . 1 . . . C 41 LEU CA . 19789 1 233 . 1 1 41 41 LEU HA H 1 4.110 0.05 . 1 . . . C 41 LEU HA . 19789 1 234 . 1 1 41 41 LEU CB C 13 42.510 0.30 . 1 . . . C 41 LEU CB . 19789 1 235 . 1 1 41 41 LEU HB2 H 1 1.686 0.05 . 2 . . . C 41 LEU HB2 . 19789 1 236 . 1 1 41 41 LEU HB3 H 1 1.402 0.05 . 2 . . . C 41 LEU HB3 . 19789 1 237 . 1 1 41 41 LEU CD1 C 13 26.581 0.30 . 2 . . . C 41 LEU CD1 . 19789 1 238 . 1 1 41 41 LEU HD11 H 1 0.907 0.05 . 2 . . . C 41 LEU MD1 . 19789 1 239 . 1 1 41 41 LEU HD12 H 1 0.907 0.05 . 2 . . . C 41 LEU MD1 . 19789 1 240 . 1 1 41 41 LEU HD13 H 1 0.907 0.05 . 2 . . . C 41 LEU MD1 . 19789 1 241 . 1 1 41 41 LEU CD2 C 13 23.611 0.30 . 2 . . . C 41 LEU CD2 . 19789 1 242 . 1 1 41 41 LEU HD21 H 1 0.939 0.05 . 2 . . . C 41 LEU MD2 . 19789 1 243 . 1 1 41 41 LEU HD22 H 1 0.939 0.05 . 2 . . . C 41 LEU MD2 . 19789 1 244 . 1 1 41 41 LEU HD23 H 1 0.939 0.05 . 2 . . . C 41 LEU MD2 . 19789 1 245 . 1 1 42 42 GLY N N 15 105.741 0.50 . 1 . . . C 42 GLY N . 19789 1 246 . 1 1 42 42 GLY H H 1 8.422 0.05 . 1 . . . C 42 GLY HN . 19789 1 247 . 1 1 43 43 LYS N N 15 120.666 0.50 . 1 . . . C 43 LYS N . 19789 1 248 . 1 1 43 43 LYS H H 1 7.265 0.05 . 1 . . . C 43 LYS HN . 19789 1 249 . 1 1 44 44 VAL N N 15 119.328 0.50 . 1 . . . C 44 VAL N . 19789 1 250 . 1 1 44 44 VAL H H 1 7.488 0.05 . 1 . . . C 44 VAL HN . 19789 1 251 . 1 1 44 44 VAL CA C 13 66.387 0.30 . 1 . . . C 44 VAL CA . 19789 1 252 . 1 1 44 44 VAL HA H 1 3.456 0.05 . 1 . . . C 44 VAL HA . 19789 1 253 . 1 1 44 44 VAL CB C 13 31.636 0.30 . 1 . . . C 44 VAL CB . 19789 1 254 . 1 1 44 44 VAL CG2 C 13 20.906 0.30 . 2 . . . C 44 VAL CG2 . 19789 1 255 . 1 1 44 44 VAL HG21 H 1 0.606 0.05 . 2 . . . C 44 VAL MG2 . 19789 1 256 . 1 1 44 44 VAL HG22 H 1 0.606 0.05 . 2 . . . C 44 VAL MG2 . 19789 1 257 . 1 1 44 44 VAL HG23 H 1 0.606 0.05 . 2 . . . C 44 VAL MG2 . 19789 1 258 . 1 1 44 44 VAL CG1 C 13 22.081 0.30 . 2 . . . C 44 VAL CG1 . 19789 1 259 . 1 1 44 44 VAL HG11 H 1 0.332 0.05 . 2 . . . C 44 VAL MG1 . 19789 1 260 . 1 1 44 44 VAL HG12 H 1 0.332 0.05 . 2 . . . C 44 VAL MG1 . 19789 1 261 . 1 1 44 44 VAL HG13 H 1 0.332 0.05 . 2 . . . C 44 VAL MG1 . 19789 1 262 . 1 1 45 45 MET N N 15 116.122 0.50 . 1 . . . C 45 MET N . 19789 1 263 . 1 1 45 45 MET H H 1 8.357 0.05 . 1 . . . C 45 MET HN . 19789 1 264 . 1 1 45 45 MET HA H 1 4.171 0.05 . 1 . . . C 45 MET HA . 19789 1 265 . 1 1 45 45 MET HG2 H 1 2.531 0.05 . 1 . . . C 45 MET HG1 . 19789 1 266 . 1 1 45 45 MET CE C 13 17.450 0.30 . 1 . . . C 45 MET CE . 19789 1 267 . 1 1 45 45 MET HE1 H 1 1.884 0.05 . 1 . . . C 45 MET ME . 19789 1 268 . 1 1 45 45 MET HE2 H 1 1.884 0.05 . 1 . . . C 45 MET ME . 19789 1 269 . 1 1 45 45 MET HE3 H 1 1.884 0.05 . 1 . . . C 45 MET ME . 19789 1 270 . 1 1 46 46 ARG N N 15 118.799 0.50 . 1 . . . C 46 ARG N . 19789 1 271 . 1 1 46 46 ARG H H 1 8.115 0.05 . 1 . . . C 46 ARG HN . 19789 1 272 . 1 1 47 47 MET N N 15 122.183 0.50 . 1 . . . C 47 MET N . 19789 1 273 . 1 1 47 47 MET H H 1 7.866 0.05 . 1 . . . C 47 MET HN . 19789 1 274 . 1 1 47 47 MET HA H 1 4.233 0.05 . 1 . . . C 47 MET HA . 19789 1 275 . 1 1 47 47 MET HG2 H 1 2.680 0.05 . 2 . . . C 47 MET HG2 . 19789 1 276 . 1 1 47 47 MET HG3 H 1 2.842 0.05 . 2 . . . C 47 MET HG3 . 19789 1 277 . 1 1 47 47 MET CE C 13 17.023 0.30 . 1 . . . C 47 MET CE . 19789 1 278 . 1 1 47 47 MET HE1 H 1 2.123 0.05 . 1 . . . C 47 MET ME . 19789 1 279 . 1 1 47 47 MET HE2 H 1 2.123 0.05 . 1 . . . C 47 MET ME . 19789 1 280 . 1 1 47 47 MET HE3 H 1 2.123 0.05 . 1 . . . C 47 MET ME . 19789 1 281 . 1 1 48 48 LEU N N 15 117.213 0.50 . 1 . . . C 48 LEU N . 19789 1 282 . 1 1 48 48 LEU H H 1 7.499 0.05 . 1 . . . C 48 LEU HN . 19789 1 283 . 1 1 48 48 LEU CA C 13 54.678 0.30 . 1 . . . C 48 LEU CA . 19789 1 284 . 1 1 48 48 LEU HA H 1 4.357 0.05 . 1 . . . C 48 LEU HA . 19789 1 285 . 1 1 48 48 LEU CB C 13 41.627 0.30 . 1 . . . C 48 LEU CB . 19789 1 286 . 1 1 48 48 LEU HB2 H 1 1.836 0.05 . 2 . . . C 48 LEU HB2 . 19789 1 287 . 1 1 48 48 LEU HB3 H 1 1.942 0.05 . 2 . . . C 48 LEU HB3 . 19789 1 288 . 1 1 48 48 LEU CD1 C 13 25.841 0.30 . 2 . . . C 48 LEU CD1 . 19789 1 289 . 1 1 48 48 LEU HD11 H 1 0.859 0.05 . 2 . . . C 48 LEU MD1 . 19789 1 290 . 1 1 48 48 LEU HD12 H 1 0.859 0.05 . 2 . . . C 48 LEU MD1 . 19789 1 291 . 1 1 48 48 LEU HD13 H 1 0.859 0.05 . 2 . . . C 48 LEU MD1 . 19789 1 292 . 1 1 48 48 LEU CD2 C 13 23.208 0.30 . 2 . . . C 48 LEU CD2 . 19789 1 293 . 1 1 48 48 LEU HD21 H 1 0.840 0.05 . 2 . . . C 48 LEU MD2 . 19789 1 294 . 1 1 48 48 LEU HD22 H 1 0.840 0.05 . 2 . . . C 48 LEU MD2 . 19789 1 295 . 1 1 48 48 LEU HD23 H 1 0.840 0.05 . 2 . . . C 48 LEU MD2 . 19789 1 296 . 1 1 49 49 GLY N N 15 107.154 0.50 . 1 . . . C 49 GLY N . 19789 1 297 . 1 1 49 49 GLY H H 1 7.841 0.05 . 1 . . . C 49 GLY HN . 19789 1 298 . 1 1 50 50 GLN N N 15 118.411 0.50 . 1 . . . C 50 GLN N . 19789 1 299 . 1 1 50 50 GLN H H 1 8.014 0.05 . 1 . . . C 50 GLN HN . 19789 1 300 . 1 1 51 51 ASN N N 15 116.615 0.50 . 1 . . . C 51 ASN N . 19789 1 301 . 1 1 51 51 ASN H H 1 8.716 0.05 . 1 . . . C 51 ASN HN . 19789 1 302 . 1 1 53 53 THR N N 15 113.821 0.50 . 1 . . . C 53 THR N . 19789 1 303 . 1 1 53 53 THR H H 1 8.801 0.05 . 1 . . . C 53 THR HN . 19789 1 304 . 1 1 55 55 GLU N N 15 117.313 0.50 . 1 . . . C 55 GLU N . 19789 1 305 . 1 1 55 55 GLU H H 1 8.751 0.05 . 1 . . . C 55 GLU HN . 19789 1 306 . 1 1 55 55 GLU HA H 1 4.022 0.05 . 1 . . . C 55 GLU HA . 19789 1 307 . 1 1 55 55 GLU HG2 H 1 2.480 0.05 . 2 . . . C 55 GLU HG2 . 19789 1 308 . 1 1 55 55 GLU HG3 H 1 2.263 0.05 . 2 . . . C 55 GLU HG3 . 19789 1 309 . 1 1 56 56 GLU N N 15 121.618 0.50 . 1 . . . C 56 GLU N . 19789 1 310 . 1 1 56 56 GLU H H 1 7.803 0.05 . 1 . . . C 56 GLU HN . 19789 1 311 . 1 1 56 56 GLU HA H 1 3.998 0.05 . 1 . . . C 56 GLU HA . 19789 1 312 . 1 1 56 56 GLU HB2 H 1 1.896 0.05 . 1 . . . C 56 GLU HB1 . 19789 1 313 . 1 1 56 56 GLU HG2 H 1 2.338 0.05 . 2 . . . C 56 GLU HG2 . 19789 1 314 . 1 1 57 57 LEU N N 15 119.131 0.50 . 1 . . . C 57 LEU N . 19789 1 315 . 1 1 57 57 LEU H H 1 8.179 0.05 . 1 . . . C 57 LEU HN . 19789 1 316 . 1 1 57 57 LEU CA C 13 57.847 0.30 . 1 . . . C 57 LEU CA . 19789 1 317 . 1 1 57 57 LEU HA H 1 4.048 0.05 . 1 . . . C 57 LEU HA . 19789 1 318 . 1 1 57 57 LEU CB C 13 42.643 0.30 . 1 . . . C 57 LEU CB . 19789 1 319 . 1 1 57 57 LEU HB2 H 1 2.042 0.05 . 2 . . . C 57 LEU HB2 . 19789 1 320 . 1 1 57 57 LEU HB3 H 1 1.225 0.05 . 2 . . . C 57 LEU HB3 . 19789 1 321 . 1 1 57 57 LEU CD1 C 13 23.840 0.30 . 2 . . . C 57 LEU CD1 . 19789 1 322 . 1 1 57 57 LEU HD11 H 1 0.752 0.05 . 2 . . . C 57 LEU MD1 . 19789 1 323 . 1 1 57 57 LEU HD12 H 1 0.752 0.05 . 2 . . . C 57 LEU MD1 . 19789 1 324 . 1 1 57 57 LEU HD13 H 1 0.752 0.05 . 2 . . . C 57 LEU MD1 . 19789 1 325 . 1 1 57 57 LEU CD2 C 13 25.756 0.30 . 2 . . . C 57 LEU CD2 . 19789 1 326 . 1 1 57 57 LEU HD21 H 1 0.869 0.05 . 2 . . . C 57 LEU MD2 . 19789 1 327 . 1 1 57 57 LEU HD22 H 1 0.869 0.05 . 2 . . . C 57 LEU MD2 . 19789 1 328 . 1 1 57 57 LEU HD23 H 1 0.869 0.05 . 2 . . . C 57 LEU MD2 . 19789 1 329 . 1 1 58 58 GLN N N 15 117.777 0.50 . 1 . . . C 58 GLN N . 19789 1 330 . 1 1 58 58 GLN H H 1 7.945 0.05 . 1 . . . C 58 GLN HN . 19789 1 331 . 1 1 59 59 GLU N N 15 119.087 0.50 . 1 . . . C 59 GLU N . 19789 1 332 . 1 1 59 59 GLU H H 1 7.887 0.05 . 1 . . . C 59 GLU HN . 19789 1 333 . 1 1 59 59 GLU HA H 1 4.047 0.05 . 1 . . . C 59 GLU HA . 19789 1 334 . 1 1 59 59 GLU HG2 H 1 2.461 0.05 . 2 . . . C 59 GLU HG2 . 19789 1 335 . 1 1 59 59 GLU HG3 H 1 2.295 0.05 . 2 . . . C 59 GLU HG3 . 19789 1 336 . 1 1 60 60 MET N N 15 117.618 0.50 . 1 . . . C 60 MET N . 19789 1 337 . 1 1 60 60 MET H H 1 7.702 0.05 . 1 . . . C 60 MET HN . 19789 1 338 . 1 1 60 60 MET HA H 1 3.921 0.05 . 1 . . . C 60 MET HA . 19789 1 339 . 1 1 60 60 MET HG2 H 1 2.802 0.05 . 2 . . . C 60 MET HG2 . 19789 1 340 . 1 1 60 60 MET HG3 H 1 2.485 0.05 . 2 . . . C 60 MET HG3 . 19789 1 341 . 1 1 60 60 MET CE C 13 17.335 0.30 . 1 . . . C 60 MET CE . 19789 1 342 . 1 1 60 60 MET HE1 H 1 2.032 0.05 . 1 . . . C 60 MET ME . 19789 1 343 . 1 1 60 60 MET HE2 H 1 2.032 0.05 . 1 . . . C 60 MET ME . 19789 1 344 . 1 1 60 60 MET HE3 H 1 2.032 0.05 . 1 . . . C 60 MET ME . 19789 1 345 . 1 1 61 61 ILE N N 15 118.070 0.50 . 1 . . . C 61 ILE N . 19789 1 346 . 1 1 61 61 ILE H H 1 7.358 0.05 . 1 . . . C 61 ILE HN . 19789 1 347 . 1 1 61 61 ILE CA C 13 64.857 0.30 . 1 . . . C 61 ILE CA . 19789 1 348 . 1 1 61 61 ILE HA H 1 3.347 0.05 . 1 . . . C 61 ILE HA . 19789 1 349 . 1 1 61 61 ILE CB C 13 37.414 0.30 . 1 . . . C 61 ILE CB . 19789 1 350 . 1 1 61 61 ILE HB H 1 1.935 0.05 . 1 . . . C 61 ILE HB . 19789 1 351 . 1 1 61 61 ILE CG1 C 13 29.060 0.30 . 1 . . . C 61 ILE CG1 . 19789 1 352 . 1 1 61 61 ILE HG12 H 1 1.664 0.05 . 2 . . . C 61 ILE HG12 . 19789 1 353 . 1 1 61 61 ILE HG13 H 1 0.895 0.05 . 2 . . . C 61 ILE HG13 . 19789 1 354 . 1 1 61 61 ILE CD1 C 13 13.017 0.30 . 1 . . . C 61 ILE CD1 . 19789 1 355 . 1 1 61 61 ILE HD11 H 1 0.682 0.05 . 1 . . . C 61 ILE MD . 19789 1 356 . 1 1 61 61 ILE HD12 H 1 0.682 0.05 . 1 . . . C 61 ILE MD . 19789 1 357 . 1 1 61 61 ILE HD13 H 1 0.682 0.05 . 1 . . . C 61 ILE MD . 19789 1 358 . 1 1 61 61 ILE CG2 C 13 15.566 0.30 . 1 . . . C 61 ILE CG2 . 19789 1 359 . 1 1 61 61 ILE HG21 H 1 0.659 0.05 . 1 . . . C 61 ILE MG . 19789 1 360 . 1 1 61 61 ILE HG22 H 1 0.659 0.05 . 1 . . . C 61 ILE MG . 19789 1 361 . 1 1 61 61 ILE HG23 H 1 0.659 0.05 . 1 . . . C 61 ILE MG . 19789 1 362 . 1 1 62 62 ASP N N 15 119.384 0.50 . 1 . . . C 62 ASP N . 19789 1 363 . 1 1 62 62 ASP H H 1 8.683 0.05 . 1 . . . C 62 ASP HN . 19789 1 364 . 1 1 63 63 GLU N N 15 115.866 0.50 . 1 . . . C 63 GLU N . 19789 1 365 . 1 1 63 63 GLU H H 1 7.612 0.05 . 1 . . . C 63 GLU HN . 19789 1 366 . 1 1 63 63 GLU HA H 1 4.030 0.05 . 1 . . . C 63 GLU HA . 19789 1 367 . 1 1 63 63 GLU HB2 H 1 1.946 0.05 . 1 . . . C 63 GLU HB1 . 19789 1 368 . 1 1 63 63 GLU HG2 H 1 2.493 0.05 . 2 . . . C 63 GLU HG2 . 19789 1 369 . 1 1 63 63 GLU HG3 H 1 2.303 0.05 . 2 . . . C 63 GLU HG3 . 19789 1 370 . 1 1 64 64 VAL N N 15 107.501 0.50 . 1 . . . C 64 VAL N . 19789 1 371 . 1 1 64 64 VAL H H 1 7.239 0.05 . 1 . . . C 64 VAL HN . 19789 1 372 . 1 1 64 64 VAL CA C 13 61.051 0.30 . 1 . . . C 64 VAL CA . 19789 1 373 . 1 1 64 64 VAL HA H 1 4.545 0.05 . 1 . . . C 64 VAL HA . 19789 1 374 . 1 1 64 64 VAL CB C 13 32.382 0.30 . 1 . . . C 64 VAL CB . 19789 1 375 . 1 1 64 64 VAL HB H 1 2.483 0.05 . 1 . . . C 64 VAL HB . 19789 1 376 . 1 1 64 64 VAL CG2 C 13 19.735 0.30 . 2 . . . C 64 VAL CG2 . 19789 1 377 . 1 1 64 64 VAL HG21 H 1 0.885 0.05 . 2 . . . C 64 VAL MG2 . 19789 1 378 . 1 1 64 64 VAL HG22 H 1 0.885 0.05 . 2 . . . C 64 VAL MG2 . 19789 1 379 . 1 1 64 64 VAL HG23 H 1 0.885 0.05 . 2 . . . C 64 VAL MG2 . 19789 1 380 . 1 1 64 64 VAL CG1 C 13 21.552 0.30 . 2 . . . C 64 VAL CG1 . 19789 1 381 . 1 1 64 64 VAL HG11 H 1 0.747 0.05 . 2 . . . C 64 VAL MG1 . 19789 1 382 . 1 1 64 64 VAL HG12 H 1 0.747 0.05 . 2 . . . C 64 VAL MG1 . 19789 1 383 . 1 1 64 64 VAL HG13 H 1 0.747 0.05 . 2 . . . C 64 VAL MG1 . 19789 1 384 . 1 1 65 65 ASP N N 15 121.745 0.50 . 1 . . . C 65 ASP N . 19789 1 385 . 1 1 65 65 ASP H H 1 7.584 0.05 . 1 . . . C 65 ASP HN . 19789 1 386 . 1 1 66 66 GLU N N 15 128.227 0.50 . 1 . . . C 66 GLU N . 19789 1 387 . 1 1 66 66 GLU H H 1 8.633 0.05 . 1 . . . C 66 GLU HN . 19789 1 388 . 1 1 66 66 GLU HA H 1 4.186 0.05 . 1 . . . C 66 GLU HA . 19789 1 389 . 1 1 66 66 GLU HG2 H 1 2.400 0.05 . 2 . . . C 66 GLU HG2 . 19789 1 390 . 1 1 67 67 ASP N N 15 114.509 0.50 . 1 . . . C 67 ASP N . 19789 1 391 . 1 1 67 67 ASP H H 1 7.967 0.05 . 1 . . . C 67 ASP HN . 19789 1 392 . 1 1 68 68 GLY N N 15 108.897 0.50 . 1 . . . C 68 GLY N . 19789 1 393 . 1 1 68 68 GLY H H 1 7.765 0.05 . 1 . . . C 68 GLY HN . 19789 1 394 . 1 1 69 69 SER N N 15 116.480 0.50 . 1 . . . C 69 SER N . 19789 1 395 . 1 1 69 69 SER H H 1 8.452 0.05 . 1 . . . C 69 SER HN . 19789 1 396 . 1 1 70 70 GLY N N 15 116.525 0.50 . 1 . . . C 70 GLY N . 19789 1 397 . 1 1 70 70 GLY H H 1 10.847 0.05 . 1 . . . C 70 GLY HN . 19789 1 398 . 1 1 71 71 THR N N 15 107.688 0.50 . 1 . . . C 71 THR N . 19789 1 399 . 1 1 71 71 THR H H 1 7.664 0.05 . 1 . . . C 71 THR HN . 19789 1 400 . 1 1 71 71 THR CA C 13 58.346 0.30 . 1 . . . C 71 THR CA . 19789 1 401 . 1 1 71 71 THR HA H 1 4.914 0.05 . 1 . . . C 71 THR HA . 19789 1 402 . 1 1 71 71 THR CB C 13 73.760 0.30 . 1 . . . C 71 THR CB . 19789 1 403 . 1 1 71 71 THR HB H 1 3.911 0.05 . 1 . . . C 71 THR HB . 19789 1 404 . 1 1 71 71 THR CG2 C 13 22.403 0.30 . 1 . . . C 71 THR CG2 . 19789 1 405 . 1 1 71 71 THR HG21 H 1 1.059 0.05 . 1 . . . C 71 THR MG . 19789 1 406 . 1 1 71 71 THR HG22 H 1 1.059 0.05 . 1 . . . C 71 THR MG . 19789 1 407 . 1 1 71 71 THR HG23 H 1 1.059 0.05 . 1 . . . C 71 THR MG . 19789 1 408 . 1 1 72 72 VAL N N 15 126.813 0.50 . 1 . . . C 72 VAL N . 19789 1 409 . 1 1 72 72 VAL H H 1 9.792 0.05 . 1 . . . C 72 VAL HN . 19789 1 410 . 1 1 72 72 VAL HA H 1 5.085 0.05 . 1 . . . C 72 VAL HA . 19789 1 411 . 1 1 72 72 VAL CB C 13 33.580 0.30 . 1 . . . C 72 VAL CB . 19789 1 412 . 1 1 72 72 VAL HB H 1 2.195 0.05 . 1 . . . C 72 VAL HB . 19789 1 413 . 1 1 72 72 VAL CG2 C 13 21.773 0.30 . 2 . . . C 72 VAL CG2 . 19789 1 414 . 1 1 72 72 VAL HG21 H 1 1.213 0.05 . 2 . . . C 72 VAL MG2 . 19789 1 415 . 1 1 72 72 VAL HG22 H 1 1.213 0.05 . 2 . . . C 72 VAL MG2 . 19789 1 416 . 1 1 72 72 VAL HG23 H 1 1.213 0.05 . 2 . . . C 72 VAL MG2 . 19789 1 417 . 1 1 72 72 VAL CG1 C 13 23.203 0.30 . 2 . . . C 72 VAL CG1 . 19789 1 418 . 1 1 72 72 VAL HG11 H 1 0.885 0.05 . 2 . . . C 72 VAL MG1 . 19789 1 419 . 1 1 72 72 VAL HG12 H 1 0.885 0.05 . 2 . . . C 72 VAL MG1 . 19789 1 420 . 1 1 72 72 VAL HG13 H 1 0.885 0.05 . 2 . . . C 72 VAL MG1 . 19789 1 421 . 1 1 73 73 ASP N N 15 128.665 0.50 . 1 . . . C 73 ASP N . 19789 1 422 . 1 1 73 73 ASP H H 1 8.746 0.05 . 1 . . . C 73 ASP HN . 19789 1 423 . 1 1 74 74 PHE N N 15 118.267 0.50 . 1 . . . C 74 PHE N . 19789 1 424 . 1 1 74 74 PHE H H 1 8.577 0.05 . 1 . . . C 74 PHE HN . 19789 1 425 . 1 1 75 75 ASP N N 15 117.261 0.50 . 1 . . . C 75 ASP N . 19789 1 426 . 1 1 75 75 ASP H H 1 7.654 0.05 . 1 . . . C 75 ASP HN . 19789 1 427 . 1 1 76 76 GLU N N 15 120.396 0.50 . 1 . . . C 76 GLU N . 19789 1 428 . 1 1 76 76 GLU H H 1 8.169 0.05 . 1 . . . C 76 GLU HN . 19789 1 429 . 1 1 76 76 GLU HA H 1 4.027 0.05 . 1 . . . C 76 GLU HA . 19789 1 430 . 1 1 76 76 GLU HG2 H 1 2.852 0.05 . 2 . . . C 76 GLU HG2 . 19789 1 431 . 1 1 76 76 GLU HG3 H 1 2.548 0.05 . 2 . . . C 76 GLU HG3 . 19789 1 432 . 1 1 77 77 PHE N N 15 122.823 0.50 . 1 . . . C 77 PHE N . 19789 1 433 . 1 1 77 77 PHE H H 1 8.984 0.05 . 1 . . . C 77 PHE HN . 19789 1 434 . 1 1 78 78 LEU N N 15 118.595 0.50 . 1 . . . C 78 LEU N . 19789 1 435 . 1 1 78 78 LEU H H 1 7.950 0.05 . 1 . . . C 78 LEU HN . 19789 1 436 . 1 1 78 78 LEU CA C 13 58.115 0.30 . 1 . . . C 78 LEU CA . 19789 1 437 . 1 1 78 78 LEU HA H 1 3.287 0.05 . 1 . . . C 78 LEU HA . 19789 1 438 . 1 1 78 78 LEU CB C 13 41.353 0.30 . 1 . . . C 78 LEU CB . 19789 1 439 . 1 1 78 78 LEU HB2 H 1 1.731 0.05 . 2 . . . C 78 LEU HB2 . 19789 1 440 . 1 1 78 78 LEU HB3 H 1 1.048 0.05 . 2 . . . C 78 LEU HB3 . 19789 1 441 . 1 1 78 78 LEU CD1 C 13 25.801 0.30 . 2 . . . C 78 LEU CD1 . 19789 1 442 . 1 1 78 78 LEU HD11 H 1 0.579 0.05 . 2 . . . C 78 LEU MD1 . 19789 1 443 . 1 1 78 78 LEU HD12 H 1 0.579 0.05 . 2 . . . C 78 LEU MD1 . 19789 1 444 . 1 1 78 78 LEU HD13 H 1 0.579 0.05 . 2 . . . C 78 LEU MD1 . 19789 1 445 . 1 1 78 78 LEU CD2 C 13 23.766 0.30 . 2 . . . C 78 LEU CD2 . 19789 1 446 . 1 1 78 78 LEU HD21 H 1 0.591 0.05 . 2 . . . C 78 LEU MD2 . 19789 1 447 . 1 1 78 78 LEU HD22 H 1 0.591 0.05 . 2 . . . C 78 LEU MD2 . 19789 1 448 . 1 1 78 78 LEU HD23 H 1 0.591 0.05 . 2 . . . C 78 LEU MD2 . 19789 1 449 . 1 1 79 79 VAL N N 15 118.101 0.50 . 1 . . . C 79 VAL N . 19789 1 450 . 1 1 79 79 VAL H H 1 6.947 0.05 . 1 . . . C 79 VAL HN . 19789 1 451 . 1 1 79 79 VAL CA C 13 66.900 0.30 . 1 . . . C 79 VAL CA . 19789 1 452 . 1 1 79 79 VAL HA H 1 3.248 0.05 . 1 . . . C 79 VAL HA . 19789 1 453 . 1 1 79 79 VAL CB C 13 30.899 0.30 . 1 . . . C 79 VAL CB . 19789 1 454 . 1 1 79 79 VAL CG2 C 13 23.334 0.30 . 2 . . . C 79 VAL CG2 . 19789 1 455 . 1 1 79 79 VAL HG21 H 1 0.993 0.05 . 2 . . . C 79 VAL MG2 . 19789 1 456 . 1 1 79 79 VAL HG22 H 1 0.993 0.05 . 2 . . . C 79 VAL MG2 . 19789 1 457 . 1 1 79 79 VAL HG23 H 1 0.993 0.05 . 2 . . . C 79 VAL MG2 . 19789 1 458 . 1 1 79 79 VAL CG1 C 13 21.818 0.30 . 2 . . . C 79 VAL CG1 . 19789 1 459 . 1 1 79 79 VAL HG11 H 1 0.667 0.05 . 2 . . . C 79 VAL MG1 . 19789 1 460 . 1 1 79 79 VAL HG12 H 1 0.667 0.05 . 2 . . . C 79 VAL MG1 . 19789 1 461 . 1 1 79 79 VAL HG13 H 1 0.667 0.05 . 2 . . . C 79 VAL MG1 . 19789 1 462 . 1 1 80 80 MET N N 15 119.853 0.50 . 1 . . . C 80 MET N . 19789 1 463 . 1 1 80 80 MET H H 1 7.952 0.05 . 1 . . . C 80 MET HN . 19789 1 464 . 1 1 80 80 MET CE C 13 17.502 0.30 . 1 . . . C 80 MET CE . 19789 1 465 . 1 1 80 80 MET HE1 H 1 1.864 0.05 . 1 . . . C 80 MET ME . 19789 1 466 . 1 1 80 80 MET HE2 H 1 1.864 0.05 . 1 . . . C 80 MET ME . 19789 1 467 . 1 1 80 80 MET HE3 H 1 1.864 0.05 . 1 . . . C 80 MET ME . 19789 1 468 . 1 1 81 81 MET N N 15 117.448 0.50 . 1 . . . C 81 MET N . 19789 1 469 . 1 1 81 81 MET H H 1 8.110 0.05 . 1 . . . C 81 MET HN . 19789 1 470 . 1 1 81 81 MET CE C 13 19.068 0.30 . 1 . . . C 81 MET CE . 19789 1 471 . 1 1 81 81 MET HE1 H 1 1.459 0.05 . 1 . . . C 81 MET ME . 19789 1 472 . 1 1 81 81 MET HE2 H 1 1.459 0.05 . 1 . . . C 81 MET ME . 19789 1 473 . 1 1 81 81 MET HE3 H 1 1.459 0.05 . 1 . . . C 81 MET ME . 19789 1 474 . 1 1 82 82 VAL N N 15 117.627 0.50 . 1 . . . C 82 VAL N . 19789 1 475 . 1 1 82 82 VAL H H 1 8.183 0.05 . 1 . . . C 82 VAL HN . 19789 1 476 . 1 1 82 82 VAL CA C 13 66.067 0.30 . 1 . . . C 82 VAL CA . 19789 1 477 . 1 1 82 82 VAL HA H 1 3.962 0.05 . 1 . . . C 82 VAL HA . 19789 1 478 . 1 1 82 82 VAL CB C 13 31.142 0.30 . 1 . . . C 82 VAL CB . 19789 1 479 . 1 1 82 82 VAL HB H 1 2.210 0.05 . 1 . . . C 82 VAL HB . 19789 1 480 . 1 1 82 82 VAL CG2 C 13 21.821 0.30 . 2 . . . C 82 VAL CG2 . 19789 1 481 . 1 1 82 82 VAL HG21 H 1 1.097 0.05 . 2 . . . C 82 VAL MG2 . 19789 1 482 . 1 1 82 82 VAL HG22 H 1 1.097 0.05 . 2 . . . C 82 VAL MG2 . 19789 1 483 . 1 1 82 82 VAL HG23 H 1 1.097 0.05 . 2 . . . C 82 VAL MG2 . 19789 1 484 . 1 1 82 82 VAL CG1 C 13 21.731 0.30 . 2 . . . C 82 VAL CG1 . 19789 1 485 . 1 1 82 82 VAL HG11 H 1 0.966 0.05 . 2 . . . C 82 VAL MG1 . 19789 1 486 . 1 1 82 82 VAL HG12 H 1 0.966 0.05 . 2 . . . C 82 VAL MG1 . 19789 1 487 . 1 1 82 82 VAL HG13 H 1 0.966 0.05 . 2 . . . C 82 VAL MG1 . 19789 1 488 . 1 1 83 83 ARG N N 15 120.495 0.50 . 1 . . . C 83 ARG N . 19789 1 489 . 1 1 83 83 ARG H H 1 8.169 0.05 . 1 . . . C 83 ARG HN . 19789 1 490 . 1 1 84 84 CYS N N 15 113.519 0.50 . 1 . . . C 84 CYS N . 19789 1 491 . 1 1 84 84 CYS H H 1 7.507 0.05 . 1 . . . C 84 CYS HN . 19789 1 492 . 1 1 85 85 MET N N 15 120.618 0.50 . 1 . . . C 85 MET N . 19789 1 493 . 1 1 85 85 MET H H 1 7.661 0.05 . 1 . . . C 85 MET HN . 19789 1 494 . 1 1 85 85 MET CE C 13 17.025 0.30 . 1 . . . C 85 MET CE . 19789 1 495 . 1 1 85 85 MET HE1 H 1 2.089 0.05 . 1 . . . C 85 MET ME . 19789 1 496 . 1 1 85 85 MET HE2 H 1 2.089 0.05 . 1 . . . C 85 MET ME . 19789 1 497 . 1 1 85 85 MET HE3 H 1 2.089 0.05 . 1 . . . C 85 MET ME . 19789 1 498 . 1 1 86 86 LYS N N 15 120.147 0.50 . 1 . . . C 86 LYS N . 19789 1 499 . 1 1 86 86 LYS H H 1 7.779 0.05 . 1 . . . C 86 LYS HN . 19789 1 500 . 1 1 89 89 SER N N 15 121.243 0.50 . 1 . . . C 89 SER N . 19789 1 501 . 1 1 89 89 SER H H 1 7.913 0.05 . 1 . . . C 89 SER HN . 19789 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_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19789 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 8 '3D 1H-13C NOESY aliphatic' . . . 19789 2 9 '2D 1H-1H NOESY' . . . 19789 2 10 '2D 1H-1H TOCSY' . . . 19789 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 ARG H H 1 8.260 0.05 . 1 . . . I 115 ARG HN . 19789 2 2 . 2 2 1 1 ARG HA H 1 4.283 0.05 . 1 . . . I 115 ARG HA . 19789 2 3 . 2 2 1 1 ARG HB2 H 1 1.812 0.05 . 1 . . . I 115 ARG HB1 . 19789 2 4 . 2 2 1 1 ARG HG2 H 1 1.634 0.05 . 2 . . . I 115 ARG HG2 . 19789 2 5 . 2 2 1 1 ARG HG3 H 1 1.740 0.05 . 2 . . . I 115 ARG HG3 . 19789 2 6 . 2 2 1 1 ARG HD2 H 1 3.197 0.05 . 1 . . . I 115 ARG HD1 . 19789 2 7 . 2 2 2 2 MET H H 1 8.461 0.05 . 1 . . . I 116 MET HN . 19789 2 8 . 2 2 2 2 MET HA H 1 4.512 0.05 . 1 . . . I 116 MET HA . 19789 2 9 . 2 2 2 2 MET HB2 H 1 2.001 0.05 . 2 . . . I 116 MET HB2 . 19789 2 10 . 2 2 2 2 MET HB3 H 1 2.082 0.05 . 2 . . . I 116 MET HB3 . 19789 2 11 . 2 2 2 2 MET HG2 H 1 2.579 0.05 . 2 . . . I 116 MET HG2 . 19789 2 12 . 2 2 2 2 MET HG3 H 1 2.520 0.05 . 2 . . . I 116 MET HG3 . 19789 2 13 . 2 2 2 2 MET HE1 H 1 2.068 0.05 . 1 . . . I 116 MET ME . 19789 2 14 . 2 2 2 2 MET HE2 H 1 2.068 0.05 . 1 . . . I 116 MET ME . 19789 2 15 . 2 2 2 2 MET HE3 H 1 2.068 0.05 . 1 . . . I 116 MET ME . 19789 2 16 . 2 2 3 3 SER H H 1 8.314 0.05 . 1 . . . I 117 SER HN . 19789 2 17 . 2 2 3 3 SER HA H 1 4.498 0.05 . 1 . . . I 117 SER HA . 19789 2 18 . 2 2 3 3 SER HB2 H 1 4.104 0.05 . 2 . . . I 117 SER HB2 . 19789 2 19 . 2 2 3 3 SER HB3 H 1 3.938 0.05 . 2 . . . I 117 SER HB3 . 19789 2 20 . 2 2 4 4 ALA H H 1 8.613 0.05 . 1 . . . I 118 ALA HN . 19789 2 21 . 2 2 4 4 ALA HA H 1 4.192 0.05 . 1 . . . I 118 ALA HA . 19789 2 22 . 2 2 4 4 ALA HB1 H 1 1.466 0.05 . 1 . . . I 118 ALA MB . 19789 2 23 . 2 2 4 4 ALA HB2 H 1 1.466 0.05 . 1 . . . I 118 ALA MB . 19789 2 24 . 2 2 4 4 ALA HB3 H 1 1.466 0.05 . 1 . . . I 118 ALA MB . 19789 2 25 . 2 2 5 5 ASP H H 1 8.341 0.05 . 1 . . . I 119 ASP HN . 19789 2 26 . 2 2 5 5 ASP HA H 1 4.399 0.05 . 1 . . . I 119 ASP HA . 19789 2 27 . 2 2 5 5 ASP HB2 H 1 2.650 0.05 . 1 . . . I 119 ASP HB1 . 19789 2 28 . 2 2 6 6 ALA H H 1 7.914 0.05 . 1 . . . I 120 ALA HN . 19789 2 29 . 2 2 6 6 ALA HA H 1 4.114 0.05 . 1 . . . I 120 ALA HA . 19789 2 30 . 2 2 6 6 ALA HB1 H 1 1.494 0.05 . 1 . . . I 120 ALA MB . 19789 2 31 . 2 2 6 6 ALA HB2 H 1 1.494 0.05 . 1 . . . I 120 ALA MB . 19789 2 32 . 2 2 6 6 ALA HB3 H 1 1.494 0.05 . 1 . . . I 120 ALA MB . 19789 2 33 . 2 2 7 7 MET H H 1 8.230 0.05 . 1 . . . I 121 MET HN . 19789 2 34 . 2 2 7 7 MET HA H 1 4.201 0.05 . 1 . . . I 121 MET HA . 19789 2 35 . 2 2 7 7 MET HB2 H 1 2.167 0.05 . 1 . . . I 121 MET HB1 . 19789 2 36 . 2 2 7 7 MET HG2 H 1 2.517 0.05 . 2 . . . I 121 MET HG2 . 19789 2 37 . 2 2 7 7 MET HG3 H 1 2.695 0.05 . 2 . . . I 121 MET HG3 . 19789 2 38 . 2 2 7 7 MET HE1 H 1 2.129 0.05 . 1 . . . I 121 MET ME . 19789 2 39 . 2 2 7 7 MET HE2 H 1 2.129 0.05 . 1 . . . I 121 MET ME . 19789 2 40 . 2 2 7 7 MET HE3 H 1 2.129 0.05 . 1 . . . I 121 MET ME . 19789 2 41 . 2 2 8 8 LEU H H 1 8.123 0.05 . 1 . . . I 122 LEU HN . 19789 2 42 . 2 2 8 8 LEU HA H 1 4.266 0.05 . 1 . . . I 122 LEU HA . 19789 2 43 . 2 2 8 8 LEU HB2 H 1 1.694 0.05 . 1 . . . I 122 LEU HB1 . 19789 2 44 . 2 2 8 8 LEU HG H 1 1.457 0.05 . 1 . . . I 122 LEU HG . 19789 2 45 . 2 2 8 8 LEU HD11 H 1 0.897 0.05 . 2 . . . I 122 LEU MD1 . 19789 2 46 . 2 2 8 8 LEU HD12 H 1 0.897 0.05 . 2 . . . I 122 LEU MD1 . 19789 2 47 . 2 2 8 8 LEU HD13 H 1 0.897 0.05 . 2 . . . I 122 LEU MD1 . 19789 2 48 . 2 2 8 8 LEU HD21 H 1 0.813 0.05 . 2 . . . I 122 LEU MD2 . 19789 2 49 . 2 2 8 8 LEU HD22 H 1 0.813 0.05 . 2 . . . I 122 LEU MD2 . 19789 2 50 . 2 2 8 8 LEU HD23 H 1 0.813 0.05 . 2 . . . I 122 LEU MD2 . 19789 2 51 . 2 2 9 9 LYS H H 1 7.966 0.05 . 1 . . . I 123 LYS HN . 19789 2 52 . 2 2 9 9 LYS HA H 1 4.035 0.05 . 1 . . . I 123 LYS HA . 19789 2 53 . 2 2 9 9 LYS HB2 H 1 1.685 0.05 . 2 . . . I 123 LYS HB2 . 19789 2 54 . 2 2 9 9 LYS HB3 H 1 1.832 0.05 . 2 . . . I 123 LYS HB3 . 19789 2 55 . 2 2 9 9 LYS HG2 H 1 1.531 0.05 . 1 . . . I 123 LYS HG1 . 19789 2 56 . 2 2 9 9 LYS HD2 H 1 1.418 0.05 . 1 . . . I 123 LYS HD1 . 19789 2 57 . 2 2 9 9 LYS HE2 H 1 2.986 0.05 . 1 . . . I 123 LYS HE1 . 19789 2 58 . 2 2 10 10 ALA H H 1 7.847 0.05 . 1 . . . I 124 ALA HN . 19789 2 59 . 2 2 10 10 ALA HA H 1 4.203 0.05 . 1 . . . I 124 ALA HA . 19789 2 60 . 2 2 10 10 ALA HB1 H 1 1.464 0.05 . 1 . . . I 124 ALA MB . 19789 2 61 . 2 2 10 10 ALA HB2 H 1 1.464 0.05 . 1 . . . I 124 ALA MB . 19789 2 62 . 2 2 10 10 ALA HB3 H 1 1.464 0.05 . 1 . . . I 124 ALA MB . 19789 2 63 . 2 2 11 11 LEU H H 1 7.991 0.05 . 1 . . . I 125 LEU HN . 19789 2 64 . 2 2 11 11 LEU HA H 1 4.260 0.05 . 1 . . . I 125 LEU HA . 19789 2 65 . 2 2 11 11 LEU HB2 H 1 1.779 0.05 . 1 . . . I 125 LEU HB1 . 19789 2 66 . 2 2 11 11 LEU HG H 1 1.620 0.05 . 1 . . . I 125 LEU HG . 19789 2 67 . 2 2 11 11 LEU HD11 H 1 0.921 0.05 . 2 . . . I 125 LEU MD1 . 19789 2 68 . 2 2 11 11 LEU HD12 H 1 0.921 0.05 . 2 . . . I 125 LEU MD1 . 19789 2 69 . 2 2 11 11 LEU HD13 H 1 0.921 0.05 . 2 . . . I 125 LEU MD1 . 19789 2 70 . 2 2 11 11 LEU HD21 H 1 0.858 0.05 . 2 . . . I 125 LEU MD2 . 19789 2 71 . 2 2 11 11 LEU HD22 H 1 0.858 0.05 . 2 . . . I 125 LEU MD2 . 19789 2 72 . 2 2 11 11 LEU HD23 H 1 0.858 0.05 . 2 . . . I 125 LEU MD2 . 19789 2 73 . 2 2 12 12 LEU H H 1 8.128 0.05 . 1 . . . I 126 LEU HN . 19789 2 74 . 2 2 12 12 LEU HA H 1 4.308 0.05 . 1 . . . I 126 LEU HA . 19789 2 75 . 2 2 12 12 LEU HB2 H 1 1.702 0.05 . 2 . . . I 126 LEU HB2 . 19789 2 76 . 2 2 12 12 LEU HB3 H 1 1.742 0.05 . 2 . . . I 126 LEU HB3 . 19789 2 77 . 2 2 12 12 LEU HG H 1 1.541 0.05 . 1 . . . I 126 LEU HG . 19789 2 78 . 2 2 12 12 LEU HD11 H 1 0.927 0.05 . 2 . . . I 126 LEU MD1 . 19789 2 79 . 2 2 12 12 LEU HD12 H 1 0.927 0.05 . 2 . . . I 126 LEU MD1 . 19789 2 80 . 2 2 12 12 LEU HD13 H 1 0.927 0.05 . 2 . . . I 126 LEU MD1 . 19789 2 81 . 2 2 12 12 LEU HD21 H 1 0.849 0.05 . 2 . . . I 126 LEU MD2 . 19789 2 82 . 2 2 12 12 LEU HD22 H 1 0.849 0.05 . 2 . . . I 126 LEU MD2 . 19789 2 83 . 2 2 12 12 LEU HD23 H 1 0.849 0.05 . 2 . . . I 126 LEU MD2 . 19789 2 84 . 2 2 13 13 GLY H H 1 8.074 0.05 . 1 . . . I 127 GLY HN . 19789 2 85 . 2 2 13 13 GLY HA2 H 1 3.998 0.05 . 1 . . . I 127 GLY HA1 . 19789 2 86 . 2 2 16 16 HIS H H 1 8.211 0.05 . 1 . . . I 130 HIS HN . 19789 2 87 . 2 2 16 16 HIS HA H 1 4.645 0.05 . 1 . . . I 130 HIS HA . 19789 2 88 . 2 2 16 16 HIS HB2 H 1 3.060 0.05 . 2 . . . I 130 HIS HB2 . 19789 2 89 . 2 2 16 16 HIS HB3 H 1 3.232 0.05 . 2 . . . I 130 HIS HB3 . 19789 2 90 . 2 2 16 16 HIS HE1 H 1 8.287 0.05 . 1 . . . I 130 HIS HE1 . 19789 2 91 . 2 2 16 16 HIS HD1 H 1 7.140 0.05 . 1 . . . I 130 HIS HD1 . 19789 2 stop_ save_