################################### # 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 18629 _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-13C HSQC' . . . 18629 1 2 '3D 1H-13C NOESY' . . . 18629 1 3 '2D 1H-1H NOESY' . . . 18629 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 MET HE1 H 1 1.946 0.000 . 2 . . . . A 1 MET HE1 . 18629 1 2 . 1 1 1 1 MET HE2 H 1 1.946 0.000 . 2 . . . . A 1 MET HE2 . 18629 1 3 . 1 1 1 1 MET HE3 H 1 1.946 0.000 . 2 . . . . A 1 MET HE3 . 18629 1 4 . 1 1 1 1 MET CE C 13 16.836 0.000 . 1 . . . . A 1 MET CE . 18629 1 5 . 1 1 5 5 LYS HE2 H 1 2.773 0.000 . 2 . . . . A 5 LYS HE2 . 18629 1 6 . 1 1 5 5 LYS HE3 H 1 2.773 0.000 . 2 . . . . A 5 LYS HE3 . 18629 1 7 . 1 1 5 5 LYS CE C 13 41.672 0.000 . 1 . . . . A 5 LYS CE . 18629 1 8 . 1 1 6 6 LEU HD11 H 1 0.657 0.000 . 2 . . . . A 6 LEU HD11 . 18629 1 9 . 1 1 6 6 LEU HD12 H 1 0.657 0.000 . 2 . . . . A 6 LEU HD12 . 18629 1 10 . 1 1 6 6 LEU HD13 H 1 0.657 0.000 . 2 . . . . A 6 LEU HD13 . 18629 1 11 . 1 1 6 6 LEU HD21 H 1 0.981 0.000 . 2 . . . . A 6 LEU HD21 . 18629 1 12 . 1 1 6 6 LEU HD22 H 1 0.981 0.000 . 2 . . . . A 6 LEU HD22 . 18629 1 13 . 1 1 6 6 LEU HD23 H 1 0.981 0.000 . 2 . . . . A 6 LEU HD23 . 18629 1 14 . 1 1 6 6 LEU CD1 C 13 23.711 0.000 . 1 . . . . A 6 LEU CD1 . 18629 1 15 . 1 1 6 6 LEU CD2 C 13 26.648 0.000 . 1 . . . . A 6 LEU CD2 . 18629 1 16 . 1 1 8 8 VAL HG11 H 1 0.920 0.000 . 2 . . . . A 8 VAL HG11 . 18629 1 17 . 1 1 8 8 VAL HG12 H 1 0.920 0.000 . 2 . . . . A 8 VAL HG12 . 18629 1 18 . 1 1 8 8 VAL HG13 H 1 0.920 0.000 . 2 . . . . A 8 VAL HG13 . 18629 1 19 . 1 1 8 8 VAL HG21 H 1 0.948 0.000 . 2 . . . . A 8 VAL HG21 . 18629 1 20 . 1 1 8 8 VAL HG22 H 1 0.948 0.000 . 2 . . . . A 8 VAL HG22 . 18629 1 21 . 1 1 8 8 VAL HG23 H 1 0.948 0.000 . 2 . . . . A 8 VAL HG23 . 18629 1 22 . 1 1 8 8 VAL CG1 C 13 22.341 0.000 . 1 . . . . A 8 VAL CG1 . 18629 1 23 . 1 1 8 8 VAL CG2 C 13 20.444 0.000 . 1 . . . . A 8 VAL CG2 . 18629 1 24 . 1 1 11 11 ALA HB1 H 1 1.607 0.000 . 2 . . . . A 11 ALA HB1 . 18629 1 25 . 1 1 11 11 ALA HB2 H 1 1.607 0.000 . 2 . . . . A 11 ALA HB2 . 18629 1 26 . 1 1 11 11 ALA HB3 H 1 1.607 0.000 . 2 . . . . A 11 ALA HB3 . 18629 1 27 . 1 1 11 11 ALA CB C 13 19.731 0.000 . 1 . . . . A 11 ALA CB . 18629 1 28 . 1 1 18 18 ALA HB1 H 1 1.472 0.000 . 2 . . . . A 18 ALA HB1 . 18629 1 29 . 1 1 18 18 ALA HB2 H 1 1.472 0.000 . 2 . . . . A 18 ALA HB2 . 18629 1 30 . 1 1 18 18 ALA HB3 H 1 1.472 0.000 . 2 . . . . A 18 ALA HB3 . 18629 1 31 . 1 1 18 18 ALA CB C 13 18.620 0.000 . 1 . . . . A 18 ALA CB . 18629 1 32 . 1 1 19 19 LEU HD11 H 1 0.631 0.000 . 2 . . . . A 19 LEU HD11 . 18629 1 33 . 1 1 19 19 LEU HD12 H 1 0.631 0.000 . 2 . . . . A 19 LEU HD12 . 18629 1 34 . 1 1 19 19 LEU HD13 H 1 0.631 0.000 . 2 . . . . A 19 LEU HD13 . 18629 1 35 . 1 1 19 19 LEU CD1 C 13 26.586 0.000 . 1 . . . . A 19 LEU CD1 . 18629 1 36 . 1 1 20 20 THR HG21 H 1 0.545 0.000 . 2 . . . . A 20 THR HG21 . 18629 1 37 . 1 1 20 20 THR HG22 H 1 0.545 0.000 . 2 . . . . A 20 THR HG22 . 18629 1 38 . 1 1 20 20 THR HG23 H 1 0.545 0.000 . 2 . . . . A 20 THR HG23 . 18629 1 39 . 1 1 20 20 THR CG2 C 13 22.138 0.000 . 1 . . . . A 20 THR CG2 . 18629 1 40 . 1 1 21 21 ILE HG21 H 1 0.677 0.000 . 2 . . . . A 21 ILE HG21 . 18629 1 41 . 1 1 21 21 ILE HG22 H 1 0.677 0.000 . 2 . . . . A 21 ILE HG22 . 18629 1 42 . 1 1 21 21 ILE HG23 H 1 0.677 0.000 . 2 . . . . A 21 ILE HG23 . 18629 1 43 . 1 1 21 21 ILE HD11 H 1 0.625 0.000 . 2 . . . . A 21 ILE HD11 . 18629 1 44 . 1 1 21 21 ILE HD12 H 1 0.625 0.000 . 2 . . . . A 21 ILE HD12 . 18629 1 45 . 1 1 21 21 ILE HD13 H 1 0.625 0.000 . 2 . . . . A 21 ILE HD13 . 18629 1 46 . 1 1 21 21 ILE CG2 C 13 17.585 0.000 . 1 . . . . A 21 ILE CG2 . 18629 1 47 . 1 1 21 21 ILE CD1 C 13 11.970 0.000 . 1 . . . . A 21 ILE CD1 . 18629 1 48 . 1 1 23 23 LEU HD11 H 1 -0.191 0.000 . 2 . . . . A 23 LEU HD11 . 18629 1 49 . 1 1 23 23 LEU HD12 H 1 -0.191 0.000 . 2 . . . . A 23 LEU HD12 . 18629 1 50 . 1 1 23 23 LEU HD13 H 1 -0.191 0.000 . 2 . . . . A 23 LEU HD13 . 18629 1 51 . 1 1 23 23 LEU HD21 H 1 0.617 0.000 . 2 . . . . A 23 LEU HD21 . 18629 1 52 . 1 1 23 23 LEU HD22 H 1 0.617 0.000 . 2 . . . . A 23 LEU HD22 . 18629 1 53 . 1 1 23 23 LEU HD23 H 1 0.617 0.000 . 2 . . . . A 23 LEU HD23 . 18629 1 54 . 1 1 23 23 LEU CD1 C 13 23.758 0.000 . 1 . . . . A 23 LEU CD1 . 18629 1 55 . 1 1 23 23 LEU CD2 C 13 22.658 0.000 . 1 . . . . A 23 LEU CD2 . 18629 1 56 . 1 1 24 24 ILE HD11 H 1 0.479 0.000 . 2 . . . . A 24 ILE HD11 . 18629 1 57 . 1 1 24 24 ILE HD12 H 1 0.479 0.000 . 2 . . . . A 24 ILE HD12 . 18629 1 58 . 1 1 24 24 ILE HD13 H 1 0.479 0.000 . 2 . . . . A 24 ILE HD13 . 18629 1 59 . 1 1 24 24 ILE CD1 C 13 10.465 0.000 . 1 . . . . A 24 ILE CD1 . 18629 1 60 . 1 1 29 29 VAL HG11 H 1 0.625 0.000 . 2 . . . . A 29 VAL HG11 . 18629 1 61 . 1 1 29 29 VAL HG12 H 1 0.625 0.000 . 2 . . . . A 29 VAL HG12 . 18629 1 62 . 1 1 29 29 VAL HG13 H 1 0.625 0.000 . 2 . . . . A 29 VAL HG13 . 18629 1 63 . 1 1 29 29 VAL HG21 H 1 0.712 0.000 . 2 . . . . A 29 VAL HG21 . 18629 1 64 . 1 1 29 29 VAL HG22 H 1 0.712 0.000 . 2 . . . . A 29 VAL HG22 . 18629 1 65 . 1 1 29 29 VAL HG23 H 1 0.712 0.000 . 2 . . . . A 29 VAL HG23 . 18629 1 66 . 1 1 29 29 VAL CG1 C 13 19.906 0.000 . 1 . . . . A 29 VAL CG1 . 18629 1 67 . 1 1 29 29 VAL CG2 C 13 21.338 0.000 . 1 . . . . A 29 VAL CG2 . 18629 1 68 . 1 1 36 36 ILE HG21 H 1 0.899 0.000 . 2 . . . . A 36 ILE HG21 . 18629 1 69 . 1 1 36 36 ILE HG22 H 1 0.899 0.000 . 2 . . . . A 36 ILE HG22 . 18629 1 70 . 1 1 36 36 ILE HG23 H 1 0.899 0.000 . 2 . . . . A 36 ILE HG23 . 18629 1 71 . 1 1 36 36 ILE HD11 H 1 0.841 0.000 . 2 . . . . A 36 ILE HD11 . 18629 1 72 . 1 1 36 36 ILE HD12 H 1 0.841 0.000 . 2 . . . . A 36 ILE HD12 . 18629 1 73 . 1 1 36 36 ILE HD13 H 1 0.841 0.000 . 2 . . . . A 36 ILE HD13 . 18629 1 74 . 1 1 36 36 ILE CG2 C 13 17.764 0.000 . 1 . . . . A 36 ILE CG2 . 18629 1 75 . 1 1 36 36 ILE CD1 C 13 13.453 0.000 . 1 . . . . A 36 ILE CD1 . 18629 1 76 . 1 1 44 44 VAL HG11 H 1 0.670 0.000 . 2 . . . . A 44 VAL HG11 . 18629 1 77 . 1 1 44 44 VAL HG12 H 1 0.670 0.000 . 2 . . . . A 44 VAL HG12 . 18629 1 78 . 1 1 44 44 VAL HG13 H 1 0.670 0.000 . 2 . . . . A 44 VAL HG13 . 18629 1 79 . 1 1 44 44 VAL CG1 C 13 19.746 0.000 . 1 . . . . A 44 VAL CG1 . 18629 1 80 . 1 1 45 45 VAL HG11 H 1 0.647 0.000 . 2 . . . . A 45 VAL HG11 . 18629 1 81 . 1 1 45 45 VAL HG12 H 1 0.647 0.000 . 2 . . . . A 45 VAL HG12 . 18629 1 82 . 1 1 45 45 VAL HG13 H 1 0.647 0.000 . 2 . . . . A 45 VAL HG13 . 18629 1 83 . 1 1 45 45 VAL HG21 H 1 0.895 0.000 . 2 . . . . A 45 VAL HG21 . 18629 1 84 . 1 1 45 45 VAL HG22 H 1 0.895 0.000 . 2 . . . . A 45 VAL HG22 . 18629 1 85 . 1 1 45 45 VAL HG23 H 1 0.895 0.000 . 2 . . . . A 45 VAL HG23 . 18629 1 86 . 1 1 45 45 VAL CG1 C 13 20.945 0.000 . 1 . . . . A 45 VAL CG1 . 18629 1 87 . 1 1 45 45 VAL CG2 C 13 21.018 0.000 . 1 . . . . A 45 VAL CG2 . 18629 1 88 . 1 1 46 46 ILE HG21 H 1 0.526 0.000 . 2 . . . . A 46 ILE HG21 . 18629 1 89 . 1 1 46 46 ILE HG22 H 1 0.526 0.000 . 2 . . . . A 46 ILE HG22 . 18629 1 90 . 1 1 46 46 ILE HG23 H 1 0.526 0.000 . 2 . . . . A 46 ILE HG23 . 18629 1 91 . 1 1 46 46 ILE CG2 C 13 16.330 0.000 . 1 . . . . A 46 ILE CG2 . 18629 1 92 . 1 1 50 50 THR HG21 H 1 1.188 0.000 . 2 . . . . A 50 THR HG21 . 18629 1 93 . 1 1 50 50 THR HG22 H 1 1.188 0.000 . 2 . . . . A 50 THR HG22 . 18629 1 94 . 1 1 50 50 THR HG23 H 1 1.188 0.000 . 2 . . . . A 50 THR HG23 . 18629 1 95 . 1 1 50 50 THR CG2 C 13 22.177 0.000 . 1 . . . . A 50 THR CG2 . 18629 1 96 . 1 1 52 52 LEU HD11 H 1 0.773 0.000 . 2 . . . . A 52 LEU HD11 . 18629 1 97 . 1 1 52 52 LEU HD12 H 1 0.773 0.000 . 2 . . . . A 52 LEU HD12 . 18629 1 98 . 1 1 52 52 LEU HD13 H 1 0.773 0.000 . 2 . . . . A 52 LEU HD13 . 18629 1 99 . 1 1 52 52 LEU HD21 H 1 0.794 0.000 . 2 . . . . A 52 LEU HD21 . 18629 1 100 . 1 1 52 52 LEU HD22 H 1 0.794 0.000 . 2 . . . . A 52 LEU HD22 . 18629 1 101 . 1 1 52 52 LEU HD23 H 1 0.794 0.000 . 2 . . . . A 52 LEU HD23 . 18629 1 102 . 1 1 52 52 LEU CD1 C 13 24.634 0.000 . 1 . . . . A 52 LEU CD1 . 18629 1 103 . 1 1 52 52 LEU CD2 C 13 24.836 0.000 . 1 . . . . A 52 LEU CD2 . 18629 1 104 . 1 1 53 53 LEU HD11 H 1 0.802 0.000 . 2 . . . . A 53 LEU HD11 . 18629 1 105 . 1 1 53 53 LEU HD12 H 1 0.802 0.000 . 2 . . . . A 53 LEU HD12 . 18629 1 106 . 1 1 53 53 LEU HD13 H 1 0.802 0.000 . 2 . . . . A 53 LEU HD13 . 18629 1 107 . 1 1 53 53 LEU CD1 C 13 25.555 0.000 . 1 . . . . A 53 LEU CD1 . 18629 1 108 . 1 1 55 55 ILE HG21 H 1 0.873 0.000 . 2 . . . . A 55 ILE HG21 . 18629 1 109 . 1 1 55 55 ILE HG22 H 1 0.873 0.000 . 2 . . . . A 55 ILE HG22 . 18629 1 110 . 1 1 55 55 ILE HG23 H 1 0.873 0.000 . 2 . . . . A 55 ILE HG23 . 18629 1 111 . 1 1 55 55 ILE HD11 H 1 0.540 0.000 . 2 . . . . A 55 ILE HD11 . 18629 1 112 . 1 1 55 55 ILE HD12 H 1 0.540 0.000 . 2 . . . . A 55 ILE HD12 . 18629 1 113 . 1 1 55 55 ILE HD13 H 1 0.540 0.000 . 2 . . . . A 55 ILE HD13 . 18629 1 114 . 1 1 55 55 ILE CG2 C 13 19.361 0.000 . 1 . . . . A 55 ILE CG2 . 18629 1 115 . 1 1 55 55 ILE CD1 C 13 14.679 0.000 . 1 . . . . A 55 ILE CD1 . 18629 1 116 . 1 1 56 56 LEU HD11 H 1 0.604 0.000 . 2 . . . . A 56 LEU HD11 . 18629 1 117 . 1 1 56 56 LEU HD12 H 1 0.604 0.000 . 2 . . . . A 56 LEU HD12 . 18629 1 118 . 1 1 56 56 LEU HD13 H 1 0.604 0.000 . 2 . . . . A 56 LEU HD13 . 18629 1 119 . 1 1 56 56 LEU HD21 H 1 0.649 0.000 . 2 . . . . A 56 LEU HD21 . 18629 1 120 . 1 1 56 56 LEU HD22 H 1 0.649 0.000 . 2 . . . . A 56 LEU HD22 . 18629 1 121 . 1 1 56 56 LEU HD23 H 1 0.649 0.000 . 2 . . . . A 56 LEU HD23 . 18629 1 122 . 1 1 56 56 LEU CD1 C 13 25.728 0.000 . 1 . . . . A 56 LEU CD1 . 18629 1 123 . 1 1 56 56 LEU CD2 C 13 23.601 0.000 . 1 . . . . A 56 LEU CD2 . 18629 1 124 . 1 1 59 59 ALA HB1 H 1 1.469 0.000 . 2 . . . . A 59 ALA HB1 . 18629 1 125 . 1 1 59 59 ALA HB2 H 1 1.469 0.000 . 2 . . . . A 59 ALA HB2 . 18629 1 126 . 1 1 59 59 ALA HB3 H 1 1.469 0.000 . 2 . . . . A 59 ALA HB3 . 18629 1 127 . 1 1 59 59 ALA CB C 13 20.752 0.000 . 1 . . . . A 59 ALA CB . 18629 1 128 . 1 1 66 66 ALA HB1 H 1 1.480 0.000 . 2 . . . . A 66 ALA HB1 . 18629 1 129 . 1 1 66 66 ALA HB2 H 1 1.480 0.000 . 2 . . . . A 66 ALA HB2 . 18629 1 130 . 1 1 66 66 ALA HB3 H 1 1.480 0.000 . 2 . . . . A 66 ALA HB3 . 18629 1 131 . 1 1 66 66 ALA CB C 13 18.209 0.000 . 1 . . . . A 66 ALA CB . 18629 1 132 . 1 1 67 67 MET HE1 H 1 2.031 0.000 . 2 . . . . A 67 MET HE1 . 18629 1 133 . 1 1 67 67 MET HE2 H 1 2.031 0.000 . 2 . . . . A 67 MET HE2 . 18629 1 134 . 1 1 67 67 MET HE3 H 1 2.031 0.000 . 2 . . . . A 67 MET HE3 . 18629 1 135 . 1 1 67 67 MET CE C 13 16.864 0.000 . 1 . . . . A 67 MET CE . 18629 1 136 . 1 1 70 70 GLN HG2 H 1 2.361 0.000 . 2 . . . . A 70 GLN HG2 . 18629 1 137 . 1 1 70 70 GLN HG3 H 1 2.361 0.000 . 2 . . . . A 70 GLN HG3 . 18629 1 138 . 1 1 70 70 GLN CG C 13 33.530 0.000 . 1 . . . . A 70 GLN CG . 18629 1 139 . 1 1 71 71 TYR HD1 H 1 6.995 0.000 . 3 . . . . A 71 TYR HD1 . 18629 1 140 . 1 1 71 71 TYR HD2 H 1 6.995 0.000 . 3 . . . . A 71 TYR HD2 . 18629 1 141 . 1 1 71 71 TYR HE1 H 1 6.647 0.000 . 3 . . . . A 71 TYR HE1 . 18629 1 142 . 1 1 71 71 TYR HE2 H 1 6.647 0.000 . 3 . . . . A 71 TYR HE2 . 18629 1 143 . 1 1 72 72 MET HE1 H 1 2.062 0.000 . 2 . . . . A 72 MET HE1 . 18629 1 144 . 1 1 72 72 MET HE2 H 1 2.062 0.000 . 2 . . . . A 72 MET HE2 . 18629 1 145 . 1 1 72 72 MET HE3 H 1 2.062 0.000 . 2 . . . . A 72 MET HE3 . 18629 1 146 . 1 1 72 72 MET CE C 13 17.831 0.000 . 1 . . . . A 72 MET CE . 18629 1 147 . 1 1 74 74 THR HG21 H 1 1.280 0.000 . 2 . . . . A 74 THR HG21 . 18629 1 148 . 1 1 74 74 THR HG22 H 1 1.280 0.000 . 2 . . . . A 74 THR HG22 . 18629 1 149 . 1 1 74 74 THR HG23 H 1 1.280 0.000 . 2 . . . . A 74 THR HG23 . 18629 1 150 . 1 1 74 74 THR CG2 C 13 22.002 0.000 . 1 . . . . A 74 THR CG2 . 18629 1 151 . 1 1 79 79 LEU HD11 H 1 0.104 0.000 . 2 . . . . A 79 LEU HD11 . 18629 1 152 . 1 1 79 79 LEU HD12 H 1 0.104 0.000 . 2 . . . . A 79 LEU HD12 . 18629 1 153 . 1 1 79 79 LEU HD13 H 1 0.104 0.000 . 2 . . . . A 79 LEU HD13 . 18629 1 154 . 1 1 79 79 LEU HD21 H 1 0.127 0.000 . 2 . . . . A 79 LEU HD21 . 18629 1 155 . 1 1 79 79 LEU HD22 H 1 0.127 0.000 . 2 . . . . A 79 LEU HD22 . 18629 1 156 . 1 1 79 79 LEU HD23 H 1 0.127 0.000 . 2 . . . . A 79 LEU HD23 . 18629 1 157 . 1 1 79 79 LEU CD1 C 13 24.864 0.000 . 1 . . . . A 79 LEU CD1 . 18629 1 158 . 1 1 79 79 LEU CD2 C 13 25.557 0.000 . 1 . . . . A 79 LEU CD2 . 18629 1 159 . 1 1 81 81 VAL HG11 H 1 0.533 0.000 . 2 . . . . A 81 VAL HG11 . 18629 1 160 . 1 1 81 81 VAL HG12 H 1 0.533 0.000 . 2 . . . . A 81 VAL HG12 . 18629 1 161 . 1 1 81 81 VAL HG13 H 1 0.533 0.000 . 2 . . . . A 81 VAL HG13 . 18629 1 162 . 1 1 81 81 VAL CG1 C 13 22.770 0.000 . 1 . . . . A 81 VAL CG1 . 18629 1 163 . 1 1 83 83 ALA HB1 H 1 1.474 0.000 . 2 . . . . A 83 ALA HB1 . 18629 1 164 . 1 1 83 83 ALA HB2 H 1 1.474 0.000 . 2 . . . . A 83 ALA HB2 . 18629 1 165 . 1 1 83 83 ALA HB3 H 1 1.474 0.000 . 2 . . . . A 83 ALA HB3 . 18629 1 166 . 1 1 83 83 ALA CB C 13 21.736 0.000 . 1 . . . . A 83 ALA CB . 18629 1 167 . 1 1 84 84 ILE HG21 H 1 0.797 0.000 . 2 . . . . A 84 ILE HG21 . 18629 1 168 . 1 1 84 84 ILE HG22 H 1 0.797 0.000 . 2 . . . . A 84 ILE HG22 . 18629 1 169 . 1 1 84 84 ILE HG23 H 1 0.797 0.000 . 2 . . . . A 84 ILE HG23 . 18629 1 170 . 1 1 84 84 ILE HD11 H 1 0.775 0.000 . 2 . . . . A 84 ILE HD11 . 18629 1 171 . 1 1 84 84 ILE HD12 H 1 0.775 0.000 . 2 . . . . A 84 ILE HD12 . 18629 1 172 . 1 1 84 84 ILE HD13 H 1 0.775 0.000 . 2 . . . . A 84 ILE HD13 . 18629 1 173 . 1 1 84 84 ILE CG2 C 13 20.142 0.000 . 1 . . . . A 84 ILE CG2 . 18629 1 174 . 1 1 84 84 ILE CD1 C 13 15.250 0.000 . 1 . . . . A 84 ILE CD1 . 18629 1 175 . 1 1 87 87 THR HG21 H 1 1.305 0.000 . 2 . . . . A 87 THR HG21 . 18629 1 176 . 1 1 87 87 THR HG22 H 1 1.305 0.000 . 2 . . . . A 87 THR HG22 . 18629 1 177 . 1 1 87 87 THR HG23 H 1 1.305 0.000 . 2 . . . . A 87 THR HG23 . 18629 1 178 . 1 1 87 87 THR CG2 C 13 22.740 0.000 . 1 . . . . A 87 THR CG2 . 18629 1 179 . 1 1 93 93 ILE HG21 H 1 0.968 0.000 . 2 . . . . A 93 ILE HG21 . 18629 1 180 . 1 1 93 93 ILE HG22 H 1 0.968 0.000 . 2 . . . . A 93 ILE HG22 . 18629 1 181 . 1 1 93 93 ILE HG23 H 1 0.968 0.000 . 2 . . . . A 93 ILE HG23 . 18629 1 182 . 1 1 93 93 ILE HD11 H 1 0.797 0.000 . 2 . . . . A 93 ILE HD11 . 18629 1 183 . 1 1 93 93 ILE HD12 H 1 0.797 0.000 . 2 . . . . A 93 ILE HD12 . 18629 1 184 . 1 1 93 93 ILE HD13 H 1 0.797 0.000 . 2 . . . . A 93 ILE HD13 . 18629 1 185 . 1 1 93 93 ILE CG2 C 13 17.357 0.000 . 1 . . . . A 93 ILE CG2 . 18629 1 186 . 1 1 93 93 ILE CD1 C 13 9.138 0.000 . 1 . . . . A 93 ILE CD1 . 18629 1 187 . 1 1 100 100 ILE HG21 H 1 -0.105 0.000 . 2 . . . . A 100 ILE HG21 . 18629 1 188 . 1 1 100 100 ILE HG22 H 1 -0.105 0.000 . 2 . . . . A 100 ILE HG22 . 18629 1 189 . 1 1 100 100 ILE HG23 H 1 -0.105 0.000 . 2 . . . . A 100 ILE HG23 . 18629 1 190 . 1 1 100 100 ILE HD11 H 1 0.425 0.000 . 2 . . . . A 100 ILE HD11 . 18629 1 191 . 1 1 100 100 ILE HD12 H 1 0.425 0.000 . 2 . . . . A 100 ILE HD12 . 18629 1 192 . 1 1 100 100 ILE HD13 H 1 0.425 0.000 . 2 . . . . A 100 ILE HD13 . 18629 1 193 . 1 1 100 100 ILE CG2 C 13 17.745 0.000 . 1 . . . . A 100 ILE CG2 . 18629 1 194 . 1 1 100 100 ILE CD1 C 13 15.850 0.000 . 1 . . . . A 100 ILE CD1 . 18629 1 195 . 1 1 103 103 VAL HG11 H 1 0.995 0.000 . 2 . . . . A 103 VAL HG11 . 18629 1 196 . 1 1 103 103 VAL HG12 H 1 0.995 0.000 . 2 . . . . A 103 VAL HG12 . 18629 1 197 . 1 1 103 103 VAL HG13 H 1 0.995 0.000 . 2 . . . . A 103 VAL HG13 . 18629 1 198 . 1 1 103 103 VAL CG1 C 13 21.700 0.000 . 1 . . . . A 103 VAL CG1 . 18629 1 199 . 1 1 109 109 VAL HG11 H 1 0.755 0.000 . 2 . . . . A 109 VAL HG11 . 18629 1 200 . 1 1 109 109 VAL HG12 H 1 0.755 0.000 . 2 . . . . A 109 VAL HG12 . 18629 1 201 . 1 1 109 109 VAL HG13 H 1 0.755 0.000 . 2 . . . . A 109 VAL HG13 . 18629 1 202 . 1 1 109 109 VAL HG21 H 1 0.985 0.000 . 2 . . . . A 109 VAL HG21 . 18629 1 203 . 1 1 109 109 VAL HG22 H 1 0.985 0.000 . 2 . . . . A 109 VAL HG22 . 18629 1 204 . 1 1 109 109 VAL HG23 H 1 0.985 0.000 . 2 . . . . A 109 VAL HG23 . 18629 1 205 . 1 1 109 109 VAL CG1 C 13 21.286 0.000 . 1 . . . . A 109 VAL CG1 . 18629 1 206 . 1 1 109 109 VAL CG2 C 13 21.109 0.000 . 1 . . . . A 109 VAL CG2 . 18629 1 207 . 1 1 111 111 MET HE1 H 1 1.847 0.000 . 2 . . . . A 111 MET HE1 . 18629 1 208 . 1 1 111 111 MET HE2 H 1 1.847 0.000 . 2 . . . . A 111 MET HE2 . 18629 1 209 . 1 1 111 111 MET HE3 H 1 1.847 0.000 . 2 . . . . A 111 MET HE3 . 18629 1 210 . 1 1 111 111 MET CE C 13 17.254 0.000 . 1 . . . . A 111 MET CE . 18629 1 211 . 1 1 112 112 VAL HG11 H 1 0.748 0.000 . 2 . . . . A 112 VAL HG11 . 18629 1 212 . 1 1 112 112 VAL HG12 H 1 0.748 0.000 . 2 . . . . A 112 VAL HG12 . 18629 1 213 . 1 1 112 112 VAL HG13 H 1 0.748 0.000 . 2 . . . . A 112 VAL HG13 . 18629 1 214 . 1 1 112 112 VAL HG21 H 1 0.785 0.000 . 2 . . . . A 112 VAL HG21 . 18629 1 215 . 1 1 112 112 VAL HG22 H 1 0.785 0.000 . 2 . . . . A 112 VAL HG22 . 18629 1 216 . 1 1 112 112 VAL HG23 H 1 0.785 0.000 . 2 . . . . A 112 VAL HG23 . 18629 1 217 . 1 1 112 112 VAL CG1 C 13 21.808 0.000 . 1 . . . . A 112 VAL CG1 . 18629 1 218 . 1 1 112 112 VAL CG2 C 13 22.493 0.000 . 1 . . . . A 112 VAL CG2 . 18629 1 219 . 1 1 113 113 LEU HD11 H 1 1.096 0.000 . 2 . . . . A 113 LEU HD11 . 18629 1 220 . 1 1 113 113 LEU HD12 H 1 1.096 0.000 . 2 . . . . A 113 LEU HD12 . 18629 1 221 . 1 1 113 113 LEU HD13 H 1 1.096 0.000 . 2 . . . . A 113 LEU HD13 . 18629 1 222 . 1 1 113 113 LEU HD21 H 1 1.386 0.000 . 2 . . . . A 113 LEU HD21 . 18629 1 223 . 1 1 113 113 LEU HD22 H 1 1.386 0.000 . 2 . . . . A 113 LEU HD22 . 18629 1 224 . 1 1 113 113 LEU HD23 H 1 1.386 0.000 . 2 . . . . A 113 LEU HD23 . 18629 1 225 . 1 1 113 113 LEU CD1 C 13 27.674 0.000 . 1 . . . . A 113 LEU CD1 . 18629 1 226 . 1 1 113 113 LEU CD2 C 13 25.368 0.000 . 1 . . . . A 113 LEU CD2 . 18629 1 227 . 1 1 114 114 VAL HG11 H 1 0.607 0.000 . 2 . . . . A 114 VAL HG11 . 18629 1 228 . 1 1 114 114 VAL HG12 H 1 0.607 0.000 . 2 . . . . A 114 VAL HG12 . 18629 1 229 . 1 1 114 114 VAL HG13 H 1 0.607 0.000 . 2 . . . . A 114 VAL HG13 . 18629 1 230 . 1 1 114 114 VAL HG21 H 1 0.692 0.000 . 2 . . . . A 114 VAL HG21 . 18629 1 231 . 1 1 114 114 VAL HG22 H 1 0.692 0.000 . 2 . . . . A 114 VAL HG22 . 18629 1 232 . 1 1 114 114 VAL HG23 H 1 0.692 0.000 . 2 . . . . A 114 VAL HG23 . 18629 1 233 . 1 1 114 114 VAL CG1 C 13 23.147 0.000 . 1 . . . . A 114 VAL CG1 . 18629 1 234 . 1 1 114 114 VAL CG2 C 13 23.355 0.000 . 1 . . . . A 114 VAL CG2 . 18629 1 235 . 1 1 120 120 LEU HD11 H 1 0.836 0.000 . 2 . . . . A 120 LEU HD11 . 18629 1 236 . 1 1 120 120 LEU HD12 H 1 0.836 0.000 . 2 . . . . A 120 LEU HD12 . 18629 1 237 . 1 1 120 120 LEU HD13 H 1 0.836 0.000 . 2 . . . . A 120 LEU HD13 . 18629 1 238 . 1 1 120 120 LEU CD1 C 13 22.310 0.000 . 1 . . . . A 120 LEU CD1 . 18629 1 239 . 1 1 121 121 ALA HB1 H 1 1.434 0.000 . 2 . . . . A 121 ALA HB1 . 18629 1 240 . 1 1 121 121 ALA HB2 H 1 1.434 0.000 . 2 . . . . A 121 ALA HB2 . 18629 1 241 . 1 1 121 121 ALA HB3 H 1 1.434 0.000 . 2 . . . . A 121 ALA HB3 . 18629 1 242 . 1 1 121 121 ALA CB C 13 19.105 0.000 . 1 . . . . A 121 ALA CB . 18629 1 243 . 1 1 122 122 ALA HB1 H 1 1.319 0.000 . 2 . . . . A 122 ALA HB1 . 18629 1 244 . 1 1 122 122 ALA HB2 H 1 1.319 0.000 . 2 . . . . A 122 ALA HB2 . 18629 1 245 . 1 1 122 122 ALA HB3 H 1 1.319 0.000 . 2 . . . . A 122 ALA HB3 . 18629 1 246 . 1 1 122 122 ALA CB C 13 17.275 0.000 . 1 . . . . A 122 ALA CB . 18629 1 247 . 1 1 125 125 VAL HG11 H 1 -0.145 0.000 . 2 . . . . A 125 VAL HG11 . 18629 1 248 . 1 1 125 125 VAL HG12 H 1 -0.145 0.000 . 2 . . . . A 125 VAL HG12 . 18629 1 249 . 1 1 125 125 VAL HG13 H 1 -0.145 0.000 . 2 . . . . A 125 VAL HG13 . 18629 1 250 . 1 1 125 125 VAL CG1 C 13 19.113 0.000 . 1 . . . . A 125 VAL CG1 . 18629 1 251 . 1 1 130 130 ALA HB1 H 1 0.861 0.000 . 2 . . . . A 130 ALA HB1 . 18629 1 252 . 1 1 130 130 ALA HB2 H 1 0.861 0.000 . 2 . . . . A 130 ALA HB2 . 18629 1 253 . 1 1 130 130 ALA HB3 H 1 0.861 0.000 . 2 . . . . A 130 ALA HB3 . 18629 1 254 . 1 1 130 130 ALA CB C 13 18.613 0.000 . 1 . . . . A 130 ALA CB . 18629 1 255 . 1 1 133 133 LEU HD11 H 1 0.470 0.000 . 2 . . . . A 133 LEU HD11 . 18629 1 256 . 1 1 133 133 LEU HD12 H 1 0.470 0.000 . 2 . . . . A 133 LEU HD12 . 18629 1 257 . 1 1 133 133 LEU HD13 H 1 0.470 0.000 . 2 . . . . A 133 LEU HD13 . 18629 1 258 . 1 1 133 133 LEU HD21 H 1 0.502 0.000 . 2 . . . . A 133 LEU HD21 . 18629 1 259 . 1 1 133 133 LEU HD22 H 1 0.502 0.000 . 2 . . . . A 133 LEU HD22 . 18629 1 260 . 1 1 133 133 LEU HD23 H 1 0.502 0.000 . 2 . . . . A 133 LEU HD23 . 18629 1 261 . 1 1 133 133 LEU CD1 C 13 26.145 0.000 . 1 . . . . A 133 LEU CD1 . 18629 1 262 . 1 1 133 133 LEU CD2 C 13 22.860 0.000 . 1 . . . . A 133 LEU CD2 . 18629 1 263 . 1 1 134 134 ALA HB1 H 1 1.724 0.000 . 2 . . . . A 134 ALA HB1 . 18629 1 264 . 1 1 134 134 ALA HB2 H 1 1.724 0.000 . 2 . . . . A 134 ALA HB2 . 18629 1 265 . 1 1 134 134 ALA HB3 H 1 1.724 0.000 . 2 . . . . A 134 ALA HB3 . 18629 1 266 . 1 1 134 134 ALA CB C 13 18.088 0.000 . 1 . . . . A 134 ALA CB . 18629 1 267 . 1 1 139 139 ILE HD11 H 1 0.888 0.000 . 2 . . . . A 139 ILE HD11 . 18629 1 268 . 1 1 139 139 ILE HD12 H 1 0.888 0.000 . 2 . . . . A 139 ILE HD12 . 18629 1 269 . 1 1 139 139 ILE HD13 H 1 0.888 0.000 . 2 . . . . A 139 ILE HD13 . 18629 1 270 . 1 1 139 139 ILE CD1 C 13 15.271 0.000 . 1 . . . . A 139 ILE CD1 . 18629 1 271 . 1 1 142 142 ILE HG21 H 1 0.675 0.000 . 2 . . . . A 142 ILE HG21 . 18629 1 272 . 1 1 142 142 ILE HG22 H 1 0.675 0.000 . 2 . . . . A 142 ILE HG22 . 18629 1 273 . 1 1 142 142 ILE HG23 H 1 0.675 0.000 . 2 . . . . A 142 ILE HG23 . 18629 1 274 . 1 1 142 142 ILE HD11 H 1 0.718 0.000 . 2 . . . . A 142 ILE HD11 . 18629 1 275 . 1 1 142 142 ILE HD12 H 1 0.718 0.000 . 2 . . . . A 142 ILE HD12 . 18629 1 276 . 1 1 142 142 ILE HD13 H 1 0.718 0.000 . 2 . . . . A 142 ILE HD13 . 18629 1 277 . 1 1 142 142 ILE CG2 C 13 17.724 0.000 . 1 . . . . A 142 ILE CG2 . 18629 1 278 . 1 1 142 142 ILE CD1 C 13 13.844 0.000 . 1 . . . . A 142 ILE CD1 . 18629 1 279 . 1 1 146 146 ALA HB1 H 1 1.559 0.000 . 2 . . . . A 146 ALA HB1 . 18629 1 280 . 1 1 146 146 ALA HB2 H 1 1.559 0.000 . 2 . . . . A 146 ALA HB2 . 18629 1 281 . 1 1 146 146 ALA HB3 H 1 1.559 0.000 . 2 . . . . A 146 ALA HB3 . 18629 1 282 . 1 1 146 146 ALA CB C 13 18.722 0.000 . 1 . . . . A 146 ALA CB . 18629 1 283 . 1 1 148 148 THR HG21 H 1 1.046 0.000 . 2 . . . . A 148 THR HG21 . 18629 1 284 . 1 1 148 148 THR HG22 H 1 1.046 0.000 . 2 . . . . A 148 THR HG22 . 18629 1 285 . 1 1 148 148 THR HG23 H 1 1.046 0.000 . 2 . . . . A 148 THR HG23 . 18629 1 286 . 1 1 148 148 THR CG2 C 13 21.022 0.000 . 1 . . . . A 148 THR CG2 . 18629 1 287 . 1 1 155 155 ALA HB1 H 1 1.099 0.000 . 2 . . . . A 155 ALA HB1 . 18629 1 288 . 1 1 155 155 ALA HB2 H 1 1.099 0.000 . 2 . . . . A 155 ALA HB2 . 18629 1 289 . 1 1 155 155 ALA HB3 H 1 1.099 0.000 . 2 . . . . A 155 ALA HB3 . 18629 1 290 . 1 1 155 155 ALA CB C 13 17.352 0.000 . 1 . . . . A 155 ALA CB . 18629 1 291 . 1 1 158 158 THR HG21 H 1 1.190 0.000 . 2 . . . . A 158 THR HG21 . 18629 1 292 . 1 1 158 158 THR HG22 H 1 1.190 0.000 . 2 . . . . A 158 THR HG22 . 18629 1 293 . 1 1 158 158 THR HG23 H 1 1.190 0.000 . 2 . . . . A 158 THR HG23 . 18629 1 294 . 1 1 158 158 THR CG2 C 13 21.396 0.000 . 1 . . . . A 158 THR CG2 . 18629 1 295 . 1 1 160 160 VAL HG11 H 1 0.064 0.000 . 2 . . . . A 160 VAL HG11 . 18629 1 296 . 1 1 160 160 VAL HG12 H 1 0.064 0.000 . 2 . . . . A 160 VAL HG12 . 18629 1 297 . 1 1 160 160 VAL HG13 H 1 0.064 0.000 . 2 . . . . A 160 VAL HG13 . 18629 1 298 . 1 1 160 160 VAL HG21 H 1 0.713 0.000 . 2 . . . . A 160 VAL HG21 . 18629 1 299 . 1 1 160 160 VAL HG22 H 1 0.713 0.000 . 2 . . . . A 160 VAL HG22 . 18629 1 300 . 1 1 160 160 VAL HG23 H 1 0.713 0.000 . 2 . . . . A 160 VAL HG23 . 18629 1 301 . 1 1 160 160 VAL CG1 C 13 19.916 0.000 . 1 . . . . A 160 VAL CG1 . 18629 1 302 . 1 1 160 160 VAL CG2 C 13 23.731 0.000 . 1 . . . . A 160 VAL CG2 . 18629 1 303 . 1 1 163 163 ILE HG21 H 1 1.071 0.000 . 2 . . . . A 163 ILE HG21 . 18629 1 304 . 1 1 163 163 ILE HG22 H 1 1.071 0.000 . 2 . . . . A 163 ILE HG22 . 18629 1 305 . 1 1 163 163 ILE HG23 H 1 1.071 0.000 . 2 . . . . A 163 ILE HG23 . 18629 1 306 . 1 1 163 163 ILE HD11 H 1 0.631 0.000 . 2 . . . . A 163 ILE HD11 . 18629 1 307 . 1 1 163 163 ILE HD12 H 1 0.631 0.000 . 2 . . . . A 163 ILE HD12 . 18629 1 308 . 1 1 163 163 ILE HD13 H 1 0.631 0.000 . 2 . . . . A 163 ILE HD13 . 18629 1 309 . 1 1 163 163 ILE CG2 C 13 17.926 0.000 . 1 . . . . A 163 ILE CG2 . 18629 1 310 . 1 1 163 163 ILE CD1 C 13 15.634 0.000 . 1 . . . . A 163 ILE CD1 . 18629 1 311 . 2 2 1 1 KOB H1 H 1 7.102 0.008 . 1 . . . . A 203 KOB H1 . 18629 1 312 . 2 2 1 1 KOB H2 H 1 7.542 0.004 . 1 . . . . A 203 KOB H2 . 18629 1 313 . 2 2 1 1 KOB H3 H 1 7.327 0.001 . 1 . . . . A 203 KOB H3 . 18629 1 314 . 2 2 1 1 KOB H4 H 1 7.982 0.003 . 1 . . . . A 203 KOB H4 . 18629 1 315 . 2 2 1 1 KOB H5 H 1 8.919 0.000 . 1 . . . . A 203 KOB H5 . 18629 1 stop_ save_