################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52366 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'The methyl assignment of E coli Hsp90 C domain' _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 $chem_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 HMQC' . . . 52366 1 2 '3D 1H-13C NOESY' . . . 52366 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52366 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 ILE HD11 H 1 0.6462 0.0000 . 1 . . . . . 2 ILE HD11 . 52366 1 2 . 1 . 1 2 2 ILE HD12 H 1 0.6462 0.0000 . 1 . . . . . 2 ILE HD11 . 52366 1 3 . 1 . 1 2 2 ILE HD13 H 1 0.6462 0.0000 . 1 . . . . . 2 ILE HD11 . 52366 1 4 . 1 . 1 2 2 ILE CD1 C 13 11.6851 0.0000 . 1 . . . . . 2 ILE CD1 . 52366 1 5 . 1 . 1 5 5 VAL HG11 H 1 0.4004 0.0000 . 2 . . . . . 5 VAL HG11 . 52366 1 6 . 1 . 1 5 5 VAL HG12 H 1 0.4004 0.0000 . 2 . . . . . 5 VAL HG11 . 52366 1 7 . 1 . 1 5 5 VAL HG13 H 1 0.4004 0.0000 . 2 . . . . . 5 VAL HG11 . 52366 1 8 . 1 . 1 5 5 VAL HG21 H 1 0.4671 0.0000 . 2 . . . . . 5 VAL HG21 . 52366 1 9 . 1 . 1 5 5 VAL HG22 H 1 0.4671 0.0000 . 2 . . . . . 5 VAL HG21 . 52366 1 10 . 1 . 1 5 5 VAL HG23 H 1 0.4671 0.0000 . 2 . . . . . 5 VAL HG21 . 52366 1 11 . 1 . 1 5 5 VAL CG1 C 13 23.7641 0.0000 . 1 . . . . . 5 VAL CG1 . 52366 1 12 . 1 . 1 5 5 VAL CG2 C 13 22.930 0.0000 . 1 . . . . . 5 VAL CG2 . 52366 1 13 . 1 . 1 7 7 ALA HB1 H 1 1.4787 0.0000 . 1 . . . . . 7 ALA HB1 . 52366 1 14 . 1 . 1 7 7 ALA HB2 H 1 1.4787 0.0000 . 1 . . . . . 7 ALA HB1 . 52366 1 15 . 1 . 1 7 7 ALA HB3 H 1 1.4787 0.0000 . 1 . . . . . 7 ALA HB1 . 52366 1 16 . 1 . 1 7 7 ALA CB C 13 18.0070 0.0000 . 1 . . . . . 7 ALA CB . 52366 1 17 . 1 . 1 8 8 LEU HD11 H 1 0.9768 0.0000 . 2 . . . . . 8 LEU HD11 . 52366 1 18 . 1 . 1 8 8 LEU HD12 H 1 0.9768 0.0000 . 2 . . . . . 8 LEU HD11 . 52366 1 19 . 1 . 1 8 8 LEU HD13 H 1 0.9768 0.0000 . 2 . . . . . 8 LEU HD11 . 52366 1 20 . 1 . 1 8 8 LEU HD21 H 1 1.0951 0.0000 . 2 . . . . . 8 LEU HD21 . 52366 1 21 . 1 . 1 8 8 LEU HD22 H 1 1.0951 0.0000 . 2 . . . . . 8 LEU HD21 . 52366 1 22 . 1 . 1 8 8 LEU HD23 H 1 1.0951 0.0000 . 2 . . . . . 8 LEU HD21 . 52366 1 23 . 1 . 1 8 8 LEU CD1 C 13 25.9593 0.0000 . 1 . . . . . 8 LEU CD1 . 52366 1 24 . 1 . 1 8 8 LEU CD2 C 13 23.8094 0.0000 . 1 . . . . . 8 LEU CD2 . 52366 1 25 . 1 . 1 9 9 LEU HD11 H 1 0.6342 0.0000 . 2 . . . . . 9 LEU HD11 . 52366 1 26 . 1 . 1 9 9 LEU HD12 H 1 0.6342 0.0000 . 2 . . . . . 9 LEU HD11 . 52366 1 27 . 1 . 1 9 9 LEU HD13 H 1 0.6342 0.0000 . 2 . . . . . 9 LEU HD11 . 52366 1 28 . 1 . 1 9 9 LEU HD21 H 1 0.4558 0.0000 . 2 . . . . . 9 LEU HD21 . 52366 1 29 . 1 . 1 9 9 LEU HD22 H 1 0.4558 0.0000 . 2 . . . . . 9 LEU HD21 . 52366 1 30 . 1 . 1 9 9 LEU HD23 H 1 0.4558 0.0000 . 2 . . . . . 9 LEU HD21 . 52366 1 31 . 1 . 1 9 9 LEU CD1 C 13 27.5902 0.0000 . 1 . . . . . 9 LEU CD1 . 52366 1 32 . 1 . 1 9 9 LEU CD2 C 13 26.0444 0.0000 . 1 . . . . . 9 LEU CD2 . 52366 1 33 . 1 . 1 13 13 VAL HG11 H 1 0.5959 0.0000 . 2 . . . . . 13 VAL HG11 . 52366 1 34 . 1 . 1 13 13 VAL HG12 H 1 0.5959 0.0000 . 2 . . . . . 13 VAL HG11 . 52366 1 35 . 1 . 1 13 13 VAL HG13 H 1 0.5959 0.0000 . 2 . . . . . 13 VAL HG11 . 52366 1 36 . 1 . 1 13 13 VAL HG21 H 1 0.6848 0.0000 . 2 . . . . . 13 VAL HG21 . 52366 1 37 . 1 . 1 13 13 VAL HG22 H 1 0.6848 0.0000 . 2 . . . . . 13 VAL HG21 . 52366 1 38 . 1 . 1 13 13 VAL HG23 H 1 0.6848 0.0000 . 2 . . . . . 13 VAL HG21 . 52366 1 39 . 1 . 1 13 13 VAL CG1 C 13 18.6124 0.0000 . 1 . . . . . 13 VAL CG1 . 52366 1 40 . 1 . 1 13 13 VAL CG2 C 13 22.3560 0.0000 . 1 . . . . . 13 VAL CG2 . 52366 1 41 . 1 . 1 16 16 VAL HG11 H 1 0.9928 0.0000 . 2 . . . . . 16 VAL HG11 . 52366 1 42 . 1 . 1 16 16 VAL HG12 H 1 0.9928 0.0000 . 2 . . . . . 16 VAL HG11 . 52366 1 43 . 1 . 1 16 16 VAL HG13 H 1 0.9928 0.0000 . 2 . . . . . 16 VAL HG11 . 52366 1 44 . 1 . 1 16 16 VAL HG21 H 1 0.7633 0.0000 . 2 . . . . . 16 VAL HG21 . 52366 1 45 . 1 . 1 16 16 VAL HG22 H 1 0.7633 0.0000 . 2 . . . . . 16 VAL HG21 . 52366 1 46 . 1 . 1 16 16 VAL HG23 H 1 0.7633 0.0000 . 2 . . . . . 16 VAL HG21 . 52366 1 47 . 1 . 1 16 16 VAL CG1 C 13 22.7167 0.0000 . 1 . . . . . 16 VAL CG1 . 52366 1 48 . 1 . 1 16 16 VAL CG2 C 13 21.3356 0.0000 . 1 . . . . . 16 VAL CG2 . 52366 1 49 . 1 . 1 18 18 LEU HD11 H 1 0.9435 0.0000 . 2 . . . . . 18 LEU HD11 . 52366 1 50 . 1 . 1 18 18 LEU HD12 H 1 0.9435 0.0000 . 2 . . . . . 18 LEU HD11 . 52366 1 51 . 1 . 1 18 18 LEU HD13 H 1 0.9435 0.0000 . 2 . . . . . 18 LEU HD11 . 52366 1 52 . 1 . 1 18 18 LEU HD21 H 1 0.7944 0.0000 . 2 . . . . . 18 LEU HD21 . 52366 1 53 . 1 . 1 18 18 LEU HD22 H 1 0.7944 0.0000 . 2 . . . . . 18 LEU HD21 . 52366 1 54 . 1 . 1 18 18 LEU HD23 H 1 0.7944 0.0000 . 2 . . . . . 18 LEU HD21 . 52366 1 55 . 1 . 1 18 18 LEU CD1 C 13 25.3269 0.0000 . 1 . . . . . 18 LEU CD1 . 52366 1 56 . 1 . 1 18 18 LEU CD2 C 13 22.9018 0.0000 . 1 . . . . . 18 LEU CD2 . 52366 1 57 . 1 . 1 19 19 THR HG21 H 1 0.8374 0.0000 . 1 . . . . . 19 THR HG21 . 52366 1 58 . 1 . 1 19 19 THR HG22 H 1 0.8374 0.0000 . 1 . . . . . 19 THR HG21 . 52366 1 59 . 1 . 1 19 19 THR HG23 H 1 0.8374 0.0000 . 1 . . . . . 19 THR HG21 . 52366 1 60 . 1 . 1 19 19 THR CG2 C 13 19.9732 0.0000 . 1 . . . . . 19 THR CG2 . 52366 1 61 . 1 . 1 22 22 LEU HD11 H 1 0.5665 0.0000 . 2 . . . . . 22 LEU HD11 . 52366 1 62 . 1 . 1 22 22 LEU HD12 H 1 0.5665 0.0000 . 2 . . . . . 22 LEU HD11 . 52366 1 63 . 1 . 1 22 22 LEU HD13 H 1 0.5665 0.0000 . 2 . . . . . 22 LEU HD11 . 52366 1 64 . 1 . 1 22 22 LEU HD21 H 1 0.7039 0.0000 . 2 . . . . . 22 LEU HD21 . 52366 1 65 . 1 . 1 22 22 LEU HD22 H 1 0.7039 0.0000 . 2 . . . . . 22 LEU HD21 . 52366 1 66 . 1 . 1 22 22 LEU HD23 H 1 0.7039 0.0000 . 2 . . . . . 22 LEU HD21 . 52366 1 67 . 1 . 1 22 22 LEU CD1 C 13 24.7884 0.0000 . 1 . . . . . 22 LEU CD1 . 52366 1 68 . 1 . 1 22 22 LEU CD2 C 13 22.1745 0.0000 . 1 . . . . . 22 LEU CD2 . 52366 1 69 . 1 . 1 23 23 THR HG21 H 1 1.1349 0.0000 . 1 . . . . . 23 THR HG21 . 52366 1 70 . 1 . 1 23 23 THR HG22 H 1 1.1349 0.0000 . 1 . . . . . 23 THR HG21 . 52366 1 71 . 1 . 1 23 23 THR HG23 H 1 1.1349 0.0000 . 1 . . . . . 23 THR HG21 . 52366 1 72 . 1 . 1 23 23 THR CG2 C 13 21.9681 0.0000 . 1 . . . . . 23 THR CG2 . 52366 1 73 . 1 . 1 25 25 THR HG21 H 1 1.2171 0.0000 . 1 . . . . . 25 THR HG21 . 52366 1 74 . 1 . 1 25 25 THR HG22 H 1 1.2171 0.0000 . 1 . . . . . 25 THR HG21 . 52366 1 75 . 1 . 1 25 25 THR HG23 H 1 1.2171 0.0000 . 1 . . . . . 25 THR HG21 . 52366 1 76 . 1 . 1 25 25 THR CG2 C 13 21.9442 0.0000 . 1 . . . . . 25 THR CG2 . 52366 1 77 . 1 . 1 27 27 ALA HB1 H 1 1.2281 0.0000 . 1 . . . . . 27 ALA HB1 . 52366 1 78 . 1 . 1 27 27 ALA HB2 H 1 1.2281 0.0000 . 1 . . . . . 27 ALA HB1 . 52366 1 79 . 1 . 1 27 27 ALA HB3 H 1 1.2281 0.0000 . 1 . . . . . 27 ALA HB1 . 52366 1 80 . 1 . 1 27 27 ALA CB C 13 23.5614 0.0000 . 1 . . . . . 27 ALA CB . 52366 1 81 . 1 . 1 28 28 ILE HD11 H 1 0.7577 0.0000 . 1 . . . . . 28 ILE HD11 . 52366 1 82 . 1 . 1 28 28 ILE HD12 H 1 0.7577 0.0000 . 1 . . . . . 28 ILE HD11 . 52366 1 83 . 1 . 1 28 28 ILE HD13 H 1 0.7577 0.0000 . 1 . . . . . 28 ILE HD11 . 52366 1 84 . 1 . 1 28 28 ILE CD1 C 13 14.0659 0.0000 . 1 . . . . . 28 ILE CD1 . 52366 1 85 . 1 . 1 29 29 VAL HG11 H 1 1.1114 0.0000 . 2 . . . . . 29 VAL HG11 . 52366 1 86 . 1 . 1 29 29 VAL HG12 H 1 1.1114 0.0000 . 2 . . . . . 29 VAL HG11 . 52366 1 87 . 1 . 1 29 29 VAL HG13 H 1 1.1114 0.0000 . 2 . . . . . 29 VAL HG11 . 52366 1 88 . 1 . 1 29 29 VAL HG21 H 1 0.1843 0.0000 . 2 . . . . . 29 VAL HG21 . 52366 1 89 . 1 . 1 29 29 VAL HG22 H 1 0.1843 0.0000 . 2 . . . . . 29 VAL HG21 . 52366 1 90 . 1 . 1 29 29 VAL HG23 H 1 0.1843 0.0000 . 2 . . . . . 29 VAL HG21 . 52366 1 91 . 1 . 1 29 29 VAL CG1 C 13 21.5674 0.0000 . 1 . . . . . 29 VAL CG1 . 52366 1 92 . 1 . 1 29 29 VAL CG2 C 13 17.7628 0.0000 . 1 . . . . . 29 VAL CG2 . 52366 1 93 . 1 . 1 31 31 THR HG21 H 1 1.1311 0.0000 . 1 . . . . . 31 THR HG21 . 52366 1 94 . 1 . 1 31 31 THR HG22 H 1 1.1311 0.0000 . 1 . . . . . 31 THR HG21 . 52366 1 95 . 1 . 1 31 31 THR HG23 H 1 1.1311 0.0000 . 1 . . . . . 31 THR HG21 . 52366 1 96 . 1 . 1 31 31 THR CG2 C 13 21.6725 0.0000 . 1 . . . . . 31 THR CG2 . 52366 1 97 . 1 . 1 33 33 ALA HB1 H 1 1.3670 0.0000 . 1 . . . . . 33 ALA HB1 . 52366 1 98 . 1 . 1 33 33 ALA HB2 H 1 1.3670 0.0000 . 1 . . . . . 33 ALA HB1 . 52366 1 99 . 1 . 1 33 33 ALA HB3 H 1 1.3670 0.0000 . 1 . . . . . 33 ALA HB1 . 52366 1 100 . 1 . 1 33 33 ALA CB C 13 19.103 0.0000 . 1 . . . . . 33 ALA CB . 52366 1 101 . 1 . 1 36 36 MET HE1 H 1 1.9982 0.0000 . 1 . . . . . 36 MET HE1 . 52366 1 102 . 1 . 1 36 36 MET HE2 H 1 1.9982 0.0000 . 1 . . . . . 36 MET HE1 . 52366 1 103 . 1 . 1 36 36 MET HE3 H 1 1.9982 0.0000 . 1 . . . . . 36 MET HE1 . 52366 1 104 . 1 . 1 36 36 MET CE C 13 16.8030 0.0000 . 1 . . . . . 36 MET CE . 52366 1 105 . 1 . 1 38 38 THR HG21 H 1 0.9487 0.0000 . 1 . . . . . 38 THR HG21 . 52366 1 106 . 1 . 1 38 38 THR HG22 H 1 0.9487 0.0000 . 1 . . . . . 38 THR HG21 . 52366 1 107 . 1 . 1 38 38 THR HG23 H 1 0.9487 0.0000 . 1 . . . . . 38 THR HG21 . 52366 1 108 . 1 . 1 38 38 THR CG2 C 13 19.3708 0.0000 . 1 . . . . . 38 THR CG2 . 52366 1 109 . 1 . 1 40 40 MET HE1 H 1 2.0589 0.0000 . 1 . . . . . 40 MET HE1 . 52366 1 110 . 1 . 1 40 40 MET HE2 H 1 2.0589 0.0000 . 1 . . . . . 40 MET HE1 . 52366 1 111 . 1 . 1 40 40 MET HE3 H 1 2.0589 0.0000 . 1 . . . . . 40 MET HE1 . 52366 1 112 . 1 . 1 40 40 MET CE C 13 17.0490 0.0000 . 1 . . . . . 40 MET CE . 52366 1 113 . 1 . 1 41 41 ALA HB1 H 1 1.427 0.0000 . 1 . . . . . 41 ALA HB1 . 52366 1 114 . 1 . 1 41 41 ALA HB2 H 1 1.427 0.0000 . 1 . . . . . 41 ALA HB1 . 52366 1 115 . 1 . 1 41 41 ALA HB3 H 1 1.427 0.0000 . 1 . . . . . 41 ALA HB1 . 52366 1 116 . 1 . 1 41 41 ALA CB C 13 18.3142 0.0000 . 1 . . . . . 41 ALA CB . 52366 1 117 . 1 . 1 43 43 LEU HD11 H 1 0.8510 0.0000 . 2 . . . . . 43 LEU HD11 . 52366 1 118 . 1 . 1 43 43 LEU HD12 H 1 0.8510 0.0000 . 2 . . . . . 43 LEU HD11 . 52366 1 119 . 1 . 1 43 43 LEU HD13 H 1 0.8510 0.0000 . 2 . . . . . 43 LEU HD11 . 52366 1 120 . 1 . 1 43 43 LEU HD21 H 1 0.7770 0.0000 . 2 . . . . . 43 LEU HD21 . 52366 1 121 . 1 . 1 43 43 LEU HD22 H 1 0.7770 0.0000 . 2 . . . . . 43 LEU HD21 . 52366 1 122 . 1 . 1 43 43 LEU HD23 H 1 0.7770 0.0000 . 2 . . . . . 43 LEU HD21 . 52366 1 123 . 1 . 1 43 43 LEU CD1 C 13 24.8763 0.0000 . 1 . . . . . 43 LEU CD1 . 52366 1 124 . 1 . 1 43 43 LEU CD2 C 13 23.2506 0.0000 . 1 . . . . . 43 LEU CD2 . 52366 1 125 . 1 . 1 45 45 ALA HB1 H 1 1.4435 0.0000 . 1 . . . . . 45 ALA HB1 . 52366 1 126 . 1 . 1 45 45 ALA HB2 H 1 1.4435 0.0000 . 1 . . . . . 45 ALA HB1 . 52366 1 127 . 1 . 1 45 45 ALA HB3 H 1 1.4435 0.0000 . 1 . . . . . 45 ALA HB1 . 52366 1 128 . 1 . 1 45 45 ALA CB C 13 18.5608 0.0000 . 1 . . . . . 45 ALA CB . 52366 1 129 . 1 . 1 47 47 ALA HB1 H 1 1.4371 0.0000 . 1 . . . . . 47 ALA HB1 . 52366 1 130 . 1 . 1 47 47 ALA HB2 H 1 1.4371 0.0000 . 1 . . . . . 47 ALA HB1 . 52366 1 131 . 1 . 1 47 47 ALA HB3 H 1 1.4371 0.0000 . 1 . . . . . 47 ALA HB1 . 52366 1 132 . 1 . 1 47 47 ALA CB C 13 18.8137 0.0000 . 1 . . . . . 47 ALA CB . 52366 1 133 . 1 . 1 51 51 VAL HG11 H 1 0.9239 0.0000 . 2 . . . . . 51 VAL HG11 . 52366 1 134 . 1 . 1 51 51 VAL HG12 H 1 0.9239 0.0000 . 2 . . . . . 51 VAL HG11 . 52366 1 135 . 1 . 1 51 51 VAL HG13 H 1 0.9239 0.0000 . 2 . . . . . 51 VAL HG11 . 52366 1 136 . 1 . 1 51 51 VAL HG21 H 1 0.9179 0.0000 . 2 . . . . . 51 VAL HG21 . 52366 1 137 . 1 . 1 51 51 VAL HG22 H 1 0.9179 0.0000 . 2 . . . . . 51 VAL HG21 . 52366 1 138 . 1 . 1 51 51 VAL HG23 H 1 0.9179 0.0000 . 2 . . . . . 51 VAL HG21 . 52366 1 139 . 1 . 1 51 51 VAL CG1 C 13 20.431 0.0000 . 1 . . . . . 51 VAL CG1 . 52366 1 140 . 1 . 1 51 51 VAL CG2 C 13 21.2050 0.0000 . 1 . . . . . 51 VAL CG2 . 52366 1 141 . 1 . 1 54 54 VAL HG11 H 1 1.2449 0.0000 . 2 . . . . . 54 VAL HG11 . 52366 1 142 . 1 . 1 54 54 VAL HG12 H 1 1.2449 0.0000 . 2 . . . . . 54 VAL HG11 . 52366 1 143 . 1 . 1 54 54 VAL HG13 H 1 1.2449 0.0000 . 2 . . . . . 54 VAL HG11 . 52366 1 144 . 1 . 1 54 54 VAL HG21 H 1 0.6824 0.0000 . 2 . . . . . 54 VAL HG21 . 52366 1 145 . 1 . 1 54 54 VAL HG22 H 1 0.6824 0.0000 . 2 . . . . . 54 VAL HG21 . 52366 1 146 . 1 . 1 54 54 VAL HG23 H 1 0.6824 0.0000 . 2 . . . . . 54 VAL HG21 . 52366 1 147 . 1 . 1 54 54 VAL CG1 C 13 22.0323 0.0000 . 1 . . . . . 54 VAL CG1 . 52366 1 148 . 1 . 1 54 54 VAL CG2 C 13 20.9272 0.0000 . 1 . . . . . 54 VAL CG2 . 52366 1 149 . 1 . 1 57 57 ILE HD11 H 1 0.7322 0.0000 . 1 . . . . . 57 ILE HD11 . 52366 1 150 . 1 . 1 57 57 ILE HD12 H 1 0.7322 0.0000 . 1 . . . . . 57 ILE HD11 . 52366 1 151 . 1 . 1 57 57 ILE HD13 H 1 0.7322 0.0000 . 1 . . . . . 57 ILE HD11 . 52366 1 152 . 1 . 1 57 57 ILE CD1 C 13 13.3716 0.0000 . 1 . . . . . 57 ILE CD1 . 52366 1 153 . 1 . 1 60 60 LEU HD11 H 1 0.3604 0.0000 . 2 . . . . . 60 LEU HD11 . 52366 1 154 . 1 . 1 60 60 LEU HD12 H 1 0.3604 0.0000 . 2 . . . . . 60 LEU HD11 . 52366 1 155 . 1 . 1 60 60 LEU HD13 H 1 0.3604 0.0000 . 2 . . . . . 60 LEU HD11 . 52366 1 156 . 1 . 1 60 60 LEU HD21 H 1 0.292 0.0000 . 2 . . . . . 60 LEU HD21 . 52366 1 157 . 1 . 1 60 60 LEU HD22 H 1 0.292 0.0000 . 2 . . . . . 60 LEU HD21 . 52366 1 158 . 1 . 1 60 60 LEU HD23 H 1 0.292 0.0000 . 2 . . . . . 60 LEU HD21 . 52366 1 159 . 1 . 1 60 60 LEU CD1 C 13 26.1657 0.0000 . 1 . . . . . 60 LEU CD1 . 52366 1 160 . 1 . 1 60 60 LEU CD2 C 13 25.230 0.0000 . 1 . . . . . 60 LEU CD2 . 52366 1 161 . 1 . 1 65 65 VAL HG11 H 1 0.8262 0.0000 . 2 . . . . . 65 VAL HG11 . 52366 1 162 . 1 . 1 65 65 VAL HG12 H 1 0.8262 0.0000 . 2 . . . . . 65 VAL HG11 . 52366 1 163 . 1 . 1 65 65 VAL HG13 H 1 0.8262 0.0000 . 2 . . . . . 65 VAL HG11 . 52366 1 164 . 1 . 1 65 65 VAL HG21 H 1 0.4083 0.0000 . 2 . . . . . 65 VAL HG21 . 52366 1 165 . 1 . 1 65 65 VAL HG22 H 1 0.4083 0.0000 . 2 . . . . . 65 VAL HG21 . 52366 1 166 . 1 . 1 65 65 VAL HG23 H 1 0.4083 0.0000 . 2 . . . . . 65 VAL HG21 . 52366 1 167 . 1 . 1 65 65 VAL CG1 C 13 20.9187 0.0000 . 1 . . . . . 65 VAL CG1 . 52366 1 168 . 1 . 1 65 65 VAL CG2 C 13 20.7561 0.0000 . 1 . . . . . 65 VAL CG2 . 52366 1 169 . 1 . 1 66 66 LEU HD11 H 1 0.9094 0.0000 . 2 . . . . . 66 LEU HD11 . 52366 1 170 . 1 . 1 66 66 LEU HD12 H 1 0.9094 0.0000 . 2 . . . . . 66 LEU HD11 . 52366 1 171 . 1 . 1 66 66 LEU HD13 H 1 0.9094 0.0000 . 2 . . . . . 66 LEU HD11 . 52366 1 172 . 1 . 1 66 66 LEU HD21 H 1 0.7569 0.0000 . 2 . . . . . 66 LEU HD21 . 52366 1 173 . 1 . 1 66 66 LEU HD22 H 1 0.7569 0.0000 . 2 . . . . . 66 LEU HD21 . 52366 1 174 . 1 . 1 66 66 LEU HD23 H 1 0.7569 0.0000 . 2 . . . . . 66 LEU HD21 . 52366 1 175 . 1 . 1 66 66 LEU CD1 C 13 25.7822 0.0000 . 1 . . . . . 66 LEU CD1 . 52366 1 176 . 1 . 1 66 66 LEU CD2 C 13 23.0907 0.0000 . 1 . . . . . 66 LEU CD2 . 52366 1 177 . 1 . 1 67 67 VAL HG11 H 1 0.6242 0.0000 . 2 . . . . . 67 VAL HG11 . 52366 1 178 . 1 . 1 67 67 VAL HG12 H 1 0.6242 0.0000 . 2 . . . . . 67 VAL HG11 . 52366 1 179 . 1 . 1 67 67 VAL HG13 H 1 0.6242 0.0000 . 2 . . . . . 67 VAL HG11 . 52366 1 180 . 1 . 1 67 67 VAL HG21 H 1 1.0050 0.0000 . 2 . . . . . 67 VAL HG21 . 52366 1 181 . 1 . 1 67 67 VAL HG22 H 1 1.0050 0.0000 . 2 . . . . . 67 VAL HG21 . 52366 1 182 . 1 . 1 67 67 VAL HG23 H 1 1.0050 0.0000 . 2 . . . . . 67 VAL HG21 . 52366 1 183 . 1 . 1 67 67 VAL CG1 C 13 22.4839 0.0000 . 1 . . . . . 67 VAL CG1 . 52366 1 184 . 1 . 1 67 67 VAL CG2 C 13 25.0501 0.0000 . 1 . . . . . 67 VAL CG2 . 52366 1 185 . 1 . 1 70 70 ALA HB1 H 1 1.2876 0.0000 . 1 . . . . . 70 ALA HB1 . 52366 1 186 . 1 . 1 70 70 ALA HB2 H 1 1.2876 0.0000 . 1 . . . . . 70 ALA HB1 . 52366 1 187 . 1 . 1 70 70 ALA HB3 H 1 1.2876 0.0000 . 1 . . . . . 70 ALA HB1 . 52366 1 188 . 1 . 1 70 70 ALA CB C 13 17.2705 0.0000 . 1 . . . . . 70 ALA CB . 52366 1 189 . 1 . 1 71 71 ALA HB1 H 1 0.6986 0.0000 . 1 . . . . . 71 ALA HB1 . 52366 1 190 . 1 . 1 71 71 ALA HB2 H 1 0.6986 0.0000 . 1 . . . . . 71 ALA HB1 . 52366 1 191 . 1 . 1 71 71 ALA HB3 H 1 0.6986 0.0000 . 1 . . . . . 71 ALA HB1 . 52366 1 192 . 1 . 1 71 71 ALA CB C 13 17.2411 0.0000 . 1 . . . . . 71 ALA CB . 52366 1 193 . 1 . 1 83 83 VAL HG11 H 1 0.5556 0.0000 . 2 . . . . . 83 VAL HG11 . 52366 1 194 . 1 . 1 83 83 VAL HG12 H 1 0.5556 0.0000 . 2 . . . . . 83 VAL HG11 . 52366 1 195 . 1 . 1 83 83 VAL HG13 H 1 0.5556 0.0000 . 2 . . . . . 83 VAL HG11 . 52366 1 196 . 1 . 1 83 83 VAL HG21 H 1 0.8674 0.0000 . 2 . . . . . 83 VAL HG21 . 52366 1 197 . 1 . 1 83 83 VAL HG22 H 1 0.8674 0.0000 . 2 . . . . . 83 VAL HG21 . 52366 1 198 . 1 . 1 83 83 VAL HG23 H 1 0.8674 0.0000 . 2 . . . . . 83 VAL HG21 . 52366 1 199 . 1 . 1 83 83 VAL CG1 C 13 21.9932 0.0000 . 1 . . . . . 83 VAL CG1 . 52366 1 200 . 1 . 1 83 83 VAL CG2 C 13 22.9678 0.0000 . 1 . . . . . 83 VAL CG2 . 52366 1 201 . 1 . 1 85 85 LEU HD11 H 1 0.8681 0.0000 . 2 . . . . . 85 LEU HD11 . 52366 1 202 . 1 . 1 85 85 LEU HD12 H 1 0.8681 0.0000 . 2 . . . . . 85 LEU HD11 . 52366 1 203 . 1 . 1 85 85 LEU HD13 H 1 0.8681 0.0000 . 2 . . . . . 85 LEU HD11 . 52366 1 204 . 1 . 1 85 85 LEU HD21 H 1 0.7501 0.0000 . 2 . . . . . 85 LEU HD21 . 52366 1 205 . 1 . 1 85 85 LEU HD22 H 1 0.7501 0.0000 . 2 . . . . . 85 LEU HD21 . 52366 1 206 . 1 . 1 85 85 LEU HD23 H 1 0.7501 0.0000 . 2 . . . . . 85 LEU HD21 . 52366 1 207 . 1 . 1 85 85 LEU CD1 C 13 26.1349 0.0000 . 1 . . . . . 85 LEU CD1 . 52366 1 208 . 1 . 1 85 85 LEU CD2 C 13 24.9380 0.0000 . 1 . . . . . 85 LEU CD2 . 52366 1 209 . 1 . 1 86 86 LEU HD11 H 1 0.7368 0.0000 . 2 . . . . . 86 LEU HD11 . 52366 1 210 . 1 . 1 86 86 LEU HD12 H 1 0.7368 0.0000 . 2 . . . . . 86 LEU HD11 . 52366 1 211 . 1 . 1 86 86 LEU HD13 H 1 0.7368 0.0000 . 2 . . . . . 86 LEU HD11 . 52366 1 212 . 1 . 1 86 86 LEU HD21 H 1 0.7115 0.0000 . 2 . . . . . 86 LEU HD21 . 52366 1 213 . 1 . 1 86 86 LEU HD22 H 1 0.7115 0.0000 . 2 . . . . . 86 LEU HD21 . 52366 1 214 . 1 . 1 86 86 LEU HD23 H 1 0.7115 0.0000 . 2 . . . . . 86 LEU HD21 . 52366 1 215 . 1 . 1 86 86 LEU CD1 C 13 25.2823 0.0000 . 1 . . . . . 86 LEU CD1 . 52366 1 216 . 1 . 1 86 86 LEU CD2 C 13 22.12 0.0000 . 1 . . . . . 86 LEU CD2 . 52366 1 217 . 1 . 1 87 87 LEU HD11 H 1 0.9560 0.0000 . 2 . . . . . 87 LEU HD11 . 52366 1 218 . 1 . 1 87 87 LEU HD12 H 1 0.9560 0.0000 . 2 . . . . . 87 LEU HD11 . 52366 1 219 . 1 . 1 87 87 LEU HD13 H 1 0.9560 0.0000 . 2 . . . . . 87 LEU HD11 . 52366 1 220 . 1 . 1 87 87 LEU HD21 H 1 -0.1984 0.0000 . 2 . . . . . 87 LEU HD21 . 52366 1 221 . 1 . 1 87 87 LEU HD22 H 1 -0.1984 0.0000 . 2 . . . . . 87 LEU HD21 . 52366 1 222 . 1 . 1 87 87 LEU HD23 H 1 -0.1984 0.0000 . 2 . . . . . 87 LEU HD21 . 52366 1 223 . 1 . 1 87 87 LEU CD1 C 13 23.6802 0.0000 . 1 . . . . . 87 LEU CD1 . 52366 1 224 . 1 . 1 87 87 LEU CD2 C 13 20.8512 0.0000 . 1 . . . . . 87 LEU CD2 . 52366 1 225 . 1 . 1 90 90 ALA HB1 H 1 1.214 0.0000 . 1 . . . . . 90 ALA HB1 . 52366 1 226 . 1 . 1 90 90 ALA HB2 H 1 1.214 0.0000 . 1 . . . . . 90 ALA HB1 . 52366 1 227 . 1 . 1 90 90 ALA HB3 H 1 1.214 0.0000 . 1 . . . . . 90 ALA HB1 . 52366 1 228 . 1 . 1 90 90 ALA CB C 13 17.8627 0.0000 . 1 . . . . . 90 ALA CB . 52366 1 229 . 1 . 1 91 91 LEU HD11 H 1 0.7742 0.0000 . 2 . . . . . 91 LEU HD11 . 52366 1 230 . 1 . 1 91 91 LEU HD12 H 1 0.7742 0.0000 . 2 . . . . . 91 LEU HD11 . 52366 1 231 . 1 . 1 91 91 LEU HD13 H 1 0.7742 0.0000 . 2 . . . . . 91 LEU HD11 . 52366 1 232 . 1 . 1 91 91 LEU HD21 H 1 0.226 0.0000 . 2 . . . . . 91 LEU HD21 . 52366 1 233 . 1 . 1 91 91 LEU HD22 H 1 0.226 0.0000 . 2 . . . . . 91 LEU HD21 . 52366 1 234 . 1 . 1 91 91 LEU HD23 H 1 0.226 0.0000 . 2 . . . . . 91 LEU HD21 . 52366 1 235 . 1 . 1 91 91 LEU CD1 C 13 25.211 0.0000 . 1 . . . . . 91 LEU CD1 . 52366 1 236 . 1 . 1 91 91 LEU CD2 C 13 23.2613 0.0000 . 1 . . . . . 91 LEU CD2 . 52366 1 237 . 1 . 1 92 92 LEU HD11 H 1 0.3003 0.0000 . 2 . . . . . 92 LEU HD11 . 52366 1 238 . 1 . 1 92 92 LEU HD12 H 1 0.3003 0.0000 . 2 . . . . . 92 LEU HD11 . 52366 1 239 . 1 . 1 92 92 LEU HD13 H 1 0.3003 0.0000 . 2 . . . . . 92 LEU HD11 . 52366 1 240 . 1 . 1 92 92 LEU HD21 H 1 0.7877 0.0000 . 2 . . . . . 92 LEU HD21 . 52366 1 241 . 1 . 1 92 92 LEU HD22 H 1 0.7877 0.0000 . 2 . . . . . 92 LEU HD21 . 52366 1 242 . 1 . 1 92 92 LEU HD23 H 1 0.7877 0.0000 . 2 . . . . . 92 LEU HD21 . 52366 1 243 . 1 . 1 92 92 LEU CD1 C 13 26.4774 0.0000 . 1 . . . . . 92 LEU CD1 . 52366 1 244 . 1 . 1 92 92 LEU CD2 C 13 25.8127 0.0000 . 1 . . . . . 92 LEU CD2 . 52366 1 245 . 1 . 1 93 93 ALA HB1 H 1 1.5162 0.0000 . 1 . . . . . 93 ALA HB1 . 52366 1 246 . 1 . 1 93 93 ALA HB2 H 1 1.5162 0.0000 . 1 . . . . . 93 ALA HB1 . 52366 1 247 . 1 . 1 93 93 ALA HB3 H 1 1.5162 0.0000 . 1 . . . . . 93 ALA HB1 . 52366 1 248 . 1 . 1 93 93 ALA CB C 13 18.4132 0.0000 . 1 . . . . . 93 ALA CB . 52366 1 249 . 1 . 1 98 98 LEU HD11 H 1 0.5181 0.0000 . 2 . . . . . 98 LEU HD11 . 52366 1 250 . 1 . 1 98 98 LEU HD12 H 1 0.5181 0.0000 . 2 . . . . . 98 LEU HD11 . 52366 1 251 . 1 . 1 98 98 LEU HD13 H 1 0.5181 0.0000 . 2 . . . . . 98 LEU HD11 . 52366 1 252 . 1 . 1 98 98 LEU HD21 H 1 0.7177 0.0000 . 2 . . . . . 98 LEU HD21 . 52366 1 253 . 1 . 1 98 98 LEU HD22 H 1 0.7177 0.0000 . 2 . . . . . 98 LEU HD21 . 52366 1 254 . 1 . 1 98 98 LEU HD23 H 1 0.7177 0.0000 . 2 . . . . . 98 LEU HD21 . 52366 1 255 . 1 . 1 98 98 LEU CD1 C 13 21.376 0.0000 . 1 . . . . . 98 LEU CD1 . 52366 1 256 . 1 . 1 98 98 LEU CD2 C 13 22.7417 0.0000 . 1 . . . . . 98 LEU CD2 . 52366 1 257 . 1 . 1 103 103 LEU HD11 H 1 0.9036 0.0000 . 2 . . . . . 103 LEU HD11 . 52366 1 258 . 1 . 1 103 103 LEU HD12 H 1 0.9036 0.0000 . 2 . . . . . 103 LEU HD11 . 52366 1 259 . 1 . 1 103 103 LEU HD13 H 1 0.9036 0.0000 . 2 . . . . . 103 LEU HD11 . 52366 1 260 . 1 . 1 103 103 LEU HD21 H 1 0.9179 0.0000 . 2 . . . . . 103 LEU HD21 . 52366 1 261 . 1 . 1 103 103 LEU HD22 H 1 0.9179 0.0000 . 2 . . . . . 103 LEU HD21 . 52366 1 262 . 1 . 1 103 103 LEU HD23 H 1 0.9179 0.0000 . 2 . . . . . 103 LEU HD21 . 52366 1 263 . 1 . 1 103 103 LEU CD1 C 13 24.8567 0.0000 . 1 . . . . . 103 LEU CD1 . 52366 1 264 . 1 . 1 103 103 LEU CD2 C 13 23.5105 0.0000 . 1 . . . . . 103 LEU CD2 . 52366 1 265 . 1 . 1 105 105 ILE HD11 H 1 0.9449 0.0000 . 1 . . . . . 105 ILE HD11 . 52366 1 266 . 1 . 1 105 105 ILE HD12 H 1 0.9449 0.0000 . 1 . . . . . 105 ILE HD11 . 52366 1 267 . 1 . 1 105 105 ILE HD13 H 1 0.9449 0.0000 . 1 . . . . . 105 ILE HD11 . 52366 1 268 . 1 . 1 105 105 ILE CD1 C 13 14.2041 0.0000 . 1 . . . . . 105 ILE CD1 . 52366 1 269 . 1 . 1 108 108 MET HE1 H 1 1.6091 0.0000 . 1 . . . . . 108 MET HE1 . 52366 1 270 . 1 . 1 108 108 MET HE2 H 1 1.6091 0.0000 . 1 . . . . . 108 MET HE1 . 52366 1 271 . 1 . 1 108 108 MET HE3 H 1 1.6091 0.0000 . 1 . . . . . 108 MET HE1 . 52366 1 272 . 1 . 1 108 108 MET CE C 13 16.9762 0.0000 . 1 . . . . . 108 MET CE . 52366 1 273 . 1 . 1 111 111 LEU HD11 H 1 -0.1097 0.0000 . 2 . . . . . 111 LEU HD11 . 52366 1 274 . 1 . 1 111 111 LEU HD12 H 1 -0.1097 0.0000 . 2 . . . . . 111 LEU HD11 . 52366 1 275 . 1 . 1 111 111 LEU HD13 H 1 -0.1097 0.0000 . 2 . . . . . 111 LEU HD11 . 52366 1 276 . 1 . 1 111 111 LEU HD21 H 1 -0.0900 0.0000 . 2 . . . . . 111 LEU HD21 . 52366 1 277 . 1 . 1 111 111 LEU HD22 H 1 -0.0900 0.0000 . 2 . . . . . 111 LEU HD21 . 52366 1 278 . 1 . 1 111 111 LEU HD23 H 1 -0.0900 0.0000 . 2 . . . . . 111 LEU HD21 . 52366 1 279 . 1 . 1 111 111 LEU CD1 C 13 25.3293 0.0000 . 1 . . . . . 111 LEU CD1 . 52366 1 280 . 1 . 1 111 111 LEU CD2 C 13 20.8474 0.0000 . 1 . . . . . 111 LEU CD2 . 52366 1 281 . 1 . 1 112 112 LEU HD11 H 1 0.9730 0.0000 . 2 . . . . . 112 LEU HD11 . 52366 1 282 . 1 . 1 112 112 LEU HD12 H 1 0.9730 0.0000 . 2 . . . . . 112 LEU HD11 . 52366 1 283 . 1 . 1 112 112 LEU HD13 H 1 0.9730 0.0000 . 2 . . . . . 112 LEU HD11 . 52366 1 284 . 1 . 1 112 112 LEU HD21 H 1 0.9024 0.0000 . 2 . . . . . 112 LEU HD21 . 52366 1 285 . 1 . 1 112 112 LEU HD22 H 1 0.9024 0.0000 . 2 . . . . . 112 LEU HD21 . 52366 1 286 . 1 . 1 112 112 LEU HD23 H 1 0.9024 0.0000 . 2 . . . . . 112 LEU HD21 . 52366 1 287 . 1 . 1 112 112 LEU CD1 C 13 26.7030 0.0000 . 1 . . . . . 112 LEU CD1 . 52366 1 288 . 1 . 1 112 112 LEU CD2 C 13 24.2162 0.0000 . 1 . . . . . 112 LEU CD2 . 52366 1 289 . 1 . 1 113 113 VAL HG11 H 1 0.9650 0.0000 . 2 . . . . . 113 VAL HG11 . 52366 1 290 . 1 . 1 113 113 VAL HG12 H 1 0.9650 0.0000 . 2 . . . . . 113 VAL HG11 . 52366 1 291 . 1 . 1 113 113 VAL HG13 H 1 0.9650 0.0000 . 2 . . . . . 113 VAL HG11 . 52366 1 292 . 1 . 1 113 113 VAL HG21 H 1 0.8907 0.0000 . 2 . . . . . 113 VAL HG21 . 52366 1 293 . 1 . 1 113 113 VAL HG22 H 1 0.8907 0.0000 . 2 . . . . . 113 VAL HG21 . 52366 1 294 . 1 . 1 113 113 VAL HG23 H 1 0.8907 0.0000 . 2 . . . . . 113 VAL HG21 . 52366 1 295 . 1 . 1 113 113 VAL CG1 C 13 19.9173 0.0000 . 1 . . . . . 113 VAL CG1 . 52366 1 296 . 1 . 1 113 113 VAL CG2 C 13 21.3824 0.0000 . 1 . . . . . 113 VAL CG2 . 52366 1 stop_ save_