################################### # 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 53422 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Light Chain Fab ipilimumab chemical shifts' _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' . . . 53422 1 2 '2D 1H-13C HMQC' . . . 53422 1 3 '2D 1H-13C HMQC' . . . 53422 1 4 '2D 1H-13C HMQC' . . . 53422 1 5 '2D 1H-13C HMQC' . . . 53422 1 6 '2D 1H-13C HMQC' . . . 53422 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 . . 53422 1 4 $software_4 . . 53422 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 . 2 . 2 4 4 ILE HD11 H 1 0.63 0.08 . 1 . . . . . 2 ILE MD . 53422 1 2 . 2 . 2 4 4 ILE HD12 H 1 0.63 0.08 . 1 . . . . . 2 ILE MD . 53422 1 3 . 2 . 2 4 4 ILE HD13 H 1 0.63 0.08 . 1 . . . . . 2 ILE MD . 53422 1 4 . 2 . 2 4 4 ILE CD1 C 13 12.82 0.08 . 1 . . . . . 2 ILE CD1 . 53422 1 5 . 2 . 2 5 5 VAL HG21 H 1 1.07 0.08 . 1 . . . . . 3 VAL MG2 . 53422 1 6 . 2 . 2 5 5 VAL HG22 H 1 1.07 0.08 . 1 . . . . . 3 VAL MG2 . 53422 1 7 . 2 . 2 5 5 VAL HG23 H 1 1.07 0.08 . 1 . . . . . 3 VAL MG2 . 53422 1 8 . 2 . 2 5 5 VAL CG2 C 13 21.27 0.08 . 1 . . . . . 3 VAL CG2 . 53422 1 9 . 2 . 2 6 6 LEU HD11 H 1 0.7 0.08 . 1 . . . . . 4 LEU MD1 . 53422 1 10 . 2 . 2 6 6 LEU HD12 H 1 0.7 0.08 . 1 . . . . . 4 LEU MD1 . 53422 1 11 . 2 . 2 6 6 LEU HD13 H 1 0.7 0.08 . 1 . . . . . 4 LEU MD1 . 53422 1 12 . 2 . 2 6 6 LEU HD21 H 1 0.62 0.08 . 1 . . . . . 4 LEU MD2 . 53422 1 13 . 2 . 2 6 6 LEU HD22 H 1 0.62 0.08 . 1 . . . . . 4 LEU MD2 . 53422 1 14 . 2 . 2 6 6 LEU HD23 H 1 0.62 0.08 . 1 . . . . . 4 LEU MD2 . 53422 1 15 . 2 . 2 6 6 LEU CD1 C 13 26.69 0.08 . 1 . . . . . 4 LEU CD1 . 53422 1 16 . 2 . 2 6 6 LEU CD2 C 13 23.9 0.08 . 1 . . . . . 4 LEU CD2 . 53422 1 17 . 2 . 2 7 7 THR HG21 H 1 1.26 0.08 . 1 . . . . . 5 THR MG . 53422 1 18 . 2 . 2 7 7 THR HG22 H 1 1.26 0.08 . 1 . . . . . 5 THR MG . 53422 1 19 . 2 . 2 7 7 THR HG23 H 1 1.26 0.08 . 1 . . . . . 5 THR MG . 53422 1 20 . 2 . 2 7 7 THR CG2 C 13 21.3 0.08 . 1 . . . . . 5 THR CG2 . 53422 1 21 . 2 . 2 12 12 THR HG21 H 1 1.17 0.08 . 1 . . . . . 10 THR MG . 53422 1 22 . 2 . 2 12 12 THR HG22 H 1 1.17 0.08 . 1 . . . . . 10 THR MG . 53422 1 23 . 2 . 2 12 12 THR HG23 H 1 1.17 0.08 . 1 . . . . . 10 THR MG . 53422 1 24 . 2 . 2 12 12 THR CG2 C 13 21.47 0.08 . 1 . . . . . 10 THR CG2 . 53422 1 25 . 2 . 2 15 15 LEU HD11 H 1 0.9 0.08 . 1 . . . . . 13 LEU MD1 . 53422 1 26 . 2 . 2 15 15 LEU HD12 H 1 0.9 0.08 . 1 . . . . . 13 LEU MD1 . 53422 1 27 . 2 . 2 15 15 LEU HD13 H 1 0.9 0.08 . 1 . . . . . 13 LEU MD1 . 53422 1 28 . 2 . 2 15 15 LEU HD21 H 1 1.08 0.08 . 1 . . . . . 13 LEU MD2 . 53422 1 29 . 2 . 2 15 15 LEU HD22 H 1 1.08 0.08 . 1 . . . . . 13 LEU MD2 . 53422 1 30 . 2 . 2 15 15 LEU HD23 H 1 1.08 0.08 . 1 . . . . . 13 LEU MD2 . 53422 1 31 . 2 . 2 15 15 LEU CD1 C 13 28.3 0.08 . 1 . . . . . 13 LEU CD1 . 53422 1 32 . 2 . 2 15 15 LEU CD2 C 13 23.64 0.08 . 1 . . . . . 13 LEU CD2 . 53422 1 33 . 2 . 2 21 21 ALA HB1 H 1 1 0.08 . 1 . . . . . 19 ALA MB . 53422 1 34 . 2 . 2 21 21 ALA HB2 H 1 1 0.08 . 1 . . . . . 19 ALA MB . 53422 1 35 . 2 . 2 21 21 ALA HB3 H 1 1 0.08 . 1 . . . . . 19 ALA MB . 53422 1 36 . 2 . 2 21 21 ALA CB C 13 22.59 0.08 . 1 . . . . . 19 ALA CB . 53422 1 37 . 2 . 2 22 22 THR HG21 H 1 1.03 0.08 . 1 . . . . . 20 THR MG . 53422 1 38 . 2 . 2 22 22 THR HG22 H 1 1.03 0.08 . 1 . . . . . 20 THR MG . 53422 1 39 . 2 . 2 22 22 THR HG23 H 1 1.03 0.08 . 1 . . . . . 20 THR MG . 53422 1 40 . 2 . 2 22 22 THR CG2 C 13 21.41 0.08 . 1 . . . . . 20 THR CG2 . 53422 1 41 . 2 . 2 23 23 LEU HD11 H 1 0.39 0.08 . 1 . . . . . 21 LEU MD1 . 53422 1 42 . 2 . 2 23 23 LEU HD12 H 1 0.39 0.08 . 1 . . . . . 21 LEU MD1 . 53422 1 43 . 2 . 2 23 23 LEU HD13 H 1 0.39 0.08 . 1 . . . . . 21 LEU MD1 . 53422 1 44 . 2 . 2 23 23 LEU HD21 H 1 0.66 0.08 . 1 . . . . . 21 LEU MD2 . 53422 1 45 . 2 . 2 23 23 LEU HD22 H 1 0.66 0.08 . 1 . . . . . 21 LEU MD2 . 53422 1 46 . 2 . 2 23 23 LEU HD23 H 1 0.66 0.08 . 1 . . . . . 21 LEU MD2 . 53422 1 47 . 2 . 2 23 23 LEU CD1 C 13 24.94 0.08 . 1 . . . . . 21 LEU CD1 . 53422 1 48 . 2 . 2 23 23 LEU CD2 C 13 27.62 0.08 . 1 . . . . . 21 LEU CD2 . 53422 1 49 . 2 . 2 27 27 ALA HB1 H 1 1.46 0.08 . 1 . . . . . 25 ALA MB . 53422 1 50 . 2 . 2 27 27 ALA HB2 H 1 1.46 0.08 . 1 . . . . . 25 ALA MB . 53422 1 51 . 2 . 2 27 27 ALA HB3 H 1 1.46 0.08 . 1 . . . . . 25 ALA MB . 53422 1 52 . 2 . 2 27 27 ALA CB C 13 23.24 0.08 . 1 . . . . . 25 ALA CB . 53422 1 53 . 2 . 2 31 31 VAL HG11 H 1 0.73 0.08 . 1 . . . . . 29 VAL MG1 . 53422 1 54 . 2 . 2 31 31 VAL HG12 H 1 0.73 0.08 . 1 . . . . . 29 VAL MG1 . 53422 1 55 . 2 . 2 31 31 VAL HG13 H 1 0.73 0.08 . 1 . . . . . 29 VAL MG1 . 53422 1 56 . 2 . 2 31 31 VAL HG21 H 1 0.85 0.08 . 1 . . . . . 29 VAL MG2 . 53422 1 57 . 2 . 2 31 31 VAL HG22 H 1 0.85 0.08 . 1 . . . . . 29 VAL MG2 . 53422 1 58 . 2 . 2 31 31 VAL HG23 H 1 0.85 0.08 . 1 . . . . . 29 VAL MG2 . 53422 1 59 . 2 . 2 31 31 VAL CG1 C 13 21.41 0.08 . 1 . . . . . 29 VAL CG1 . 53422 1 60 . 2 . 2 31 31 VAL CG2 C 13 21.25 0.08 . 1 . . . . . 29 VAL CG2 . 53422 1 61 . 2 . 2 36 36 LEU HD11 H 1 0.08 0.08 . 1 . . . . . 34 LEU MD1 . 53422 1 62 . 2 . 2 36 36 LEU HD12 H 1 0.08 0.08 . 1 . . . . . 34 LEU MD1 . 53422 1 63 . 2 . 2 36 36 LEU HD13 H 1 0.08 0.08 . 1 . . . . . 34 LEU MD1 . 53422 1 64 . 2 . 2 36 36 LEU HD21 H 1 0.14 0.08 . 1 . . . . . 34 LEU MD2 . 53422 1 65 . 2 . 2 36 36 LEU HD22 H 1 0.14 0.08 . 1 . . . . . 34 LEU MD2 . 53422 1 66 . 2 . 2 36 36 LEU HD23 H 1 0.14 0.08 . 1 . . . . . 34 LEU MD2 . 53422 1 67 . 2 . 2 36 36 LEU CD1 C 13 23.05 0.08 . 1 . . . . . 34 LEU CD1 . 53422 1 68 . 2 . 2 36 36 LEU CD2 C 13 22.58 0.08 . 1 . . . . . 34 LEU CD2 . 53422 1 69 . 2 . 2 37 37 ALA HB1 H 1 1.33 0.08 . 1 . . . . . 35 ALA MB . 53422 1 70 . 2 . 2 37 37 ALA HB2 H 1 1.33 0.08 . 1 . . . . . 35 ALA MB . 53422 1 71 . 2 . 2 37 37 ALA HB3 H 1 1.33 0.08 . 1 . . . . . 35 ALA MB . 53422 1 72 . 2 . 2 37 37 ALA CB C 13 24.09 0.08 . 1 . . . . . 35 ALA CB . 53422 1 73 . 2 . 2 49 49 LEU HD21 H 1 0.64 0.08 . 1 . . . . . 47 LEU MD2 . 53422 1 74 . 2 . 2 49 49 LEU HD22 H 1 0.64 0.08 . 1 . . . . . 47 LEU MD2 . 53422 1 75 . 2 . 2 49 49 LEU HD23 H 1 0.64 0.08 . 1 . . . . . 47 LEU MD2 . 53422 1 76 . 2 . 2 49 49 LEU CD2 C 13 27.39 0.08 . 1 . . . . . 47 LEU CD2 . 53422 1 77 . 2 . 2 50 50 LEU HD11 H 1 0.71 0.08 . 1 . . . . . 48 LEU MD1 . 53422 1 78 . 2 . 2 50 50 LEU HD12 H 1 0.71 0.08 . 1 . . . . . 48 LEU MD1 . 53422 1 79 . 2 . 2 50 50 LEU HD13 H 1 0.71 0.08 . 1 . . . . . 48 LEU MD1 . 53422 1 80 . 2 . 2 50 50 LEU CD1 C 13 27.14 0.08 . 1 . . . . . 48 LEU CD1 . 53422 1 81 . 2 . 2 51 51 ILE HD11 H 1 0.5 0.08 . 1 . . . . . 49 ILE MD . 53422 1 82 . 2 . 2 51 51 ILE HD12 H 1 0.5 0.08 . 1 . . . . . 49 ILE MD . 53422 1 83 . 2 . 2 51 51 ILE HD13 H 1 0.5 0.08 . 1 . . . . . 49 ILE MD . 53422 1 84 . 2 . 2 51 51 ILE CD1 C 13 10.75 0.08 . 1 . . . . . 49 ILE CD1 . 53422 1 85 . 2 . 2 54 54 ALA HB1 H 1 1.45 0.08 . 1 . . . . . 52 ALA MB . 53422 1 86 . 2 . 2 54 54 ALA HB2 H 1 1.45 0.08 . 1 . . . . . 52 ALA MB . 53422 1 87 . 2 . 2 54 54 ALA HB3 H 1 1.45 0.08 . 1 . . . . . 52 ALA MB . 53422 1 88 . 2 . 2 54 54 ALA CB C 13 19.31 0.08 . 1 . . . . . 52 ALA CB . 53422 1 89 . 2 . 2 59 59 THR HG21 H 1 1.3 0.08 . 1 . . . . . 57 THR MG . 53422 1 90 . 2 . 2 59 59 THR HG22 H 1 1.3 0.08 . 1 . . . . . 57 THR MG . 53422 1 91 . 2 . 2 59 59 THR HG23 H 1 1.3 0.08 . 1 . . . . . 57 THR MG . 53422 1 92 . 2 . 2 59 59 THR CG2 C 13 21.57 0.08 . 1 . . . . . 57 THR CG2 . 53422 1 93 . 2 . 2 61 61 ILE HD11 H 1 0.68 0.08 . 1 . . . . . 59 ILE MD . 53422 1 94 . 2 . 2 61 61 ILE HD12 H 1 0.68 0.08 . 1 . . . . . 59 ILE MD . 53422 1 95 . 2 . 2 61 61 ILE HD13 H 1 0.68 0.08 . 1 . . . . . 59 ILE MD . 53422 1 96 . 2 . 2 61 61 ILE CD1 C 13 8.31 0.08 . 1 . . . . . 59 ILE CD1 . 53422 1 97 . 2 . 2 72 72 THR HG21 H 1 0.94 0.08 . 1 . . . . . 70 THR MG . 53422 1 98 . 2 . 2 72 72 THR HG22 H 1 0.94 0.08 . 1 . . . . . 70 THR MG . 53422 1 99 . 2 . 2 72 72 THR HG23 H 1 0.94 0.08 . 1 . . . . . 70 THR MG . 53422 1 100 . 2 . 2 72 72 THR CG2 C 13 20.77 0.08 . 1 . . . . . 70 THR CG2 . 53422 1 101 . 2 . 2 75 75 THR HG21 H 1 1.06 0.08 . 1 . . . . . 73 THR MG . 53422 1 102 . 2 . 2 75 75 THR HG22 H 1 1.06 0.08 . 1 . . . . . 73 THR MG . 53422 1 103 . 2 . 2 75 75 THR HG23 H 1 1.06 0.08 . 1 . . . . . 73 THR MG . 53422 1 104 . 2 . 2 75 75 THR CG2 C 13 21.89 0.08 . 1 . . . . . 73 THR CG2 . 53422 1 105 . 2 . 2 76 76 LEU HD21 H 1 0.22 0.08 . 1 . . . . . 74 LEU MD2 . 53422 1 106 . 2 . 2 76 76 LEU HD22 H 1 0.22 0.08 . 1 . . . . . 74 LEU MD2 . 53422 1 107 . 2 . 2 76 76 LEU HD23 H 1 0.22 0.08 . 1 . . . . . 74 LEU MD2 . 53422 1 108 . 2 . 2 76 76 LEU CD2 C 13 26.85 0.08 . 1 . . . . . 74 LEU CD2 . 53422 1 109 . 2 . 2 77 77 THR HG21 H 1 0.91 0.08 . 1 . . . . . 75 THR MG . 53422 1 110 . 2 . 2 77 77 THR HG22 H 1 0.91 0.08 . 1 . . . . . 75 THR MG . 53422 1 111 . 2 . 2 77 77 THR HG23 H 1 0.91 0.08 . 1 . . . . . 75 THR MG . 53422 1 112 . 2 . 2 77 77 THR CG2 C 13 20.52 0.08 . 1 . . . . . 75 THR CG2 . 53422 1 113 . 2 . 2 78 78 ILE HD11 H 1 0.27 0.08 . 1 . . . . . 76 ILE MD . 53422 1 114 . 2 . 2 78 78 ILE HD12 H 1 0.27 0.08 . 1 . . . . . 76 ILE MD . 53422 1 115 . 2 . 2 78 78 ILE HD13 H 1 0.27 0.08 . 1 . . . . . 76 ILE MD . 53422 1 116 . 2 . 2 78 78 ILE CD1 C 13 12.88 0.08 . 1 . . . . . 76 ILE CD1 . 53422 1 117 . 2 . 2 87 87 ALA HB1 H 1 1.09 0.08 . 1 . . . . . 85 ALA MB . 53422 1 118 . 2 . 2 87 87 ALA HB2 H 1 1.09 0.08 . 1 . . . . . 85 ALA MB . 53422 1 119 . 2 . 2 87 87 ALA HB3 H 1 1.09 0.08 . 1 . . . . . 85 ALA MB . 53422 1 120 . 2 . 2 87 87 ALA CB C 13 20.48 0.08 . 1 . . . . . 85 ALA CB . 53422 1 121 . 2 . 2 88 88 VAL HG11 H 1 0.48 0.08 . 1 . . . . . 86 VAL MG1 . 53422 1 122 . 2 . 2 88 88 VAL HG12 H 1 0.48 0.08 . 1 . . . . . 86 VAL MG1 . 53422 1 123 . 2 . 2 88 88 VAL HG13 H 1 0.48 0.08 . 1 . . . . . 86 VAL MG1 . 53422 1 124 . 2 . 2 88 88 VAL HG21 H 1 0.99 0.08 . 1 . . . . . 86 VAL MG2 . 53422 1 125 . 2 . 2 88 88 VAL HG22 H 1 0.99 0.08 . 1 . . . . . 86 VAL MG2 . 53422 1 126 . 2 . 2 88 88 VAL HG23 H 1 0.99 0.08 . 1 . . . . . 86 VAL MG2 . 53422 1 127 . 2 . 2 88 88 VAL CG1 C 13 21.06 0.08 . 1 . . . . . 86 VAL CG1 . 53422 1 128 . 2 . 2 88 88 VAL CG2 C 13 22.18 0.08 . 1 . . . . . 86 VAL CG2 . 53422 1 129 . 2 . 2 100 100 THR HG21 H 1 1.5 0.08 . 1 . . . . . 98 THR MG . 53422 1 130 . 2 . 2 100 100 THR HG22 H 1 1.5 0.08 . 1 . . . . . 98 THR MG . 53422 1 131 . 2 . 2 100 100 THR HG23 H 1 1.5 0.08 . 1 . . . . . 98 THR MG . 53422 1 132 . 2 . 2 100 100 THR CG2 C 13 23.54 0.08 . 1 . . . . . 98 THR CG2 . 53422 1 133 . 2 . 2 105 105 THR HG21 H 1 1.06 0.08 . 1 . . . . . 103 THR MG . 53422 1 134 . 2 . 2 105 105 THR HG22 H 1 1.06 0.08 . 1 . . . . . 103 THR MG . 53422 1 135 . 2 . 2 105 105 THR HG23 H 1 1.06 0.08 . 1 . . . . . 103 THR MG . 53422 1 136 . 2 . 2 105 105 THR CG2 C 13 21.89 0.08 . 1 . . . . . 103 THR CG2 . 53422 1 137 . 2 . 2 109 109 ILE HD11 H 1 0.37 0.08 . 1 . . . . . 107 ILE MD . 53422 1 138 . 2 . 2 109 109 ILE HD12 H 1 0.37 0.08 . 1 . . . . . 107 ILE MD . 53422 1 139 . 2 . 2 109 109 ILE HD13 H 1 0.37 0.08 . 1 . . . . . 107 ILE MD . 53422 1 140 . 2 . 2 109 109 ILE CD1 C 13 13.15 0.08 . 1 . . . . . 107 ILE CD1 . 53422 1 141 . 2 . 2 112 112 THR HG21 H 1 1.34 0.08 . 1 . . . . . 110 THR MG . 53422 1 142 . 2 . 2 112 112 THR HG22 H 1 1.34 0.08 . 1 . . . . . 110 THR MG . 53422 1 143 . 2 . 2 112 112 THR HG23 H 1 1.34 0.08 . 1 . . . . . 110 THR MG . 53422 1 144 . 2 . 2 112 112 THR CG2 C 13 22.24 0.08 . 1 . . . . . 110 THR CG2 . 53422 1 145 . 2 . 2 113 113 VAL HG11 H 1 1.13 0.08 . 1 . . . . . 111 VAL MG1 . 53422 1 146 . 2 . 2 113 113 VAL HG12 H 1 1.13 0.08 . 1 . . . . . 111 VAL MG1 . 53422 1 147 . 2 . 2 113 113 VAL HG13 H 1 1.13 0.08 . 1 . . . . . 111 VAL MG1 . 53422 1 148 . 2 . 2 113 113 VAL CG1 C 13 20.82 0.08 . 1 . . . . . 111 VAL CG1 . 53422 1 149 . 2 . 2 114 114 ALA HB1 H 1 1.41 0.08 . 1 . . . . . 112 ALA MB . 53422 1 150 . 2 . 2 114 114 ALA HB2 H 1 1.41 0.08 . 1 . . . . . 112 ALA MB . 53422 1 151 . 2 . 2 114 114 ALA HB3 H 1 1.41 0.08 . 1 . . . . . 112 ALA MB . 53422 1 152 . 2 . 2 114 114 ALA CB C 13 20.72 0.08 . 1 . . . . . 112 ALA CB . 53422 1 153 . 2 . 2 115 115 ALA HB1 H 1 1.28 0.08 . 1 . . . . . 113 ALA MB . 53422 1 154 . 2 . 2 115 115 ALA HB2 H 1 1.28 0.08 . 1 . . . . . 113 ALA MB . 53422 1 155 . 2 . 2 115 115 ALA HB3 H 1 1.28 0.08 . 1 . . . . . 113 ALA MB . 53422 1 156 . 2 . 2 115 115 ALA CB C 13 17.51 0.08 . 1 . . . . . 113 ALA CB . 53422 1 157 . 2 . 2 118 118 VAL HG11 H 1 0.69 0.08 . 1 . . . . . 116 VAL MG1 . 53422 1 158 . 2 . 2 118 118 VAL HG12 H 1 0.69 0.08 . 1 . . . . . 116 VAL MG1 . 53422 1 159 . 2 . 2 118 118 VAL HG13 H 1 0.69 0.08 . 1 . . . . . 116 VAL MG1 . 53422 1 160 . 2 . 2 118 118 VAL CG1 C 13 21.72 0.08 . 1 . . . . . 116 VAL CG1 . 53422 1 161 . 2 . 2 120 120 ILE HD11 H 1 1.12 0.08 . 1 . . . . . 118 ILE MD . 53422 1 162 . 2 . 2 120 120 ILE HD12 H 1 1.12 0.08 . 1 . . . . . 118 ILE MD . 53422 1 163 . 2 . 2 120 120 ILE HD13 H 1 1.12 0.08 . 1 . . . . . 118 ILE MD . 53422 1 164 . 2 . 2 120 120 ILE CD1 C 13 15.05 0.08 . 1 . . . . . 118 ILE CD1 . 53422 1 165 . 2 . 2 128 128 LEU HD21 H 1 0.66 0.08 . 1 . . . . . 126 LEU MD2 . 53422 1 166 . 2 . 2 128 128 LEU HD22 H 1 0.66 0.08 . 1 . . . . . 126 LEU MD2 . 53422 1 167 . 2 . 2 128 128 LEU HD23 H 1 0.66 0.08 . 1 . . . . . 126 LEU MD2 . 53422 1 168 . 2 . 2 128 128 LEU CD2 C 13 23.65 0.08 . 1 . . . . . 126 LEU CD2 . 53422 1 169 . 2 . 2 133 133 ALA HB1 H 1 0.44 0.08 . 1 . . . . . 131 ALA MB . 53422 1 170 . 2 . 2 133 133 ALA HB2 H 1 0.44 0.08 . 1 . . . . . 131 ALA MB . 53422 1 171 . 2 . 2 133 133 ALA HB3 H 1 0.44 0.08 . 1 . . . . . 131 ALA MB . 53422 1 172 . 2 . 2 133 133 ALA CB C 13 22.23 0.08 . 1 . . . . . 131 ALA CB . 53422 1 173 . 2 . 2 135 135 VAL HG11 H 1 1.41 0.08 . 1 . . . . . 133 VAL MG1 . 53422 1 174 . 2 . 2 135 135 VAL HG12 H 1 1.41 0.08 . 1 . . . . . 133 VAL MG1 . 53422 1 175 . 2 . 2 135 135 VAL HG13 H 1 1.41 0.08 . 1 . . . . . 133 VAL MG1 . 53422 1 176 . 2 . 2 135 135 VAL CG1 C 13 24.9 0.08 . 1 . . . . . 133 VAL CG1 . 53422 1 177 . 2 . 2 136 136 VAL HG11 H 1 0.81 0.08 . 1 . . . . . 134 VAL MG1 . 53422 1 178 . 2 . 2 136 136 VAL HG12 H 1 0.81 0.08 . 1 . . . . . 134 VAL MG1 . 53422 1 179 . 2 . 2 136 136 VAL HG13 H 1 0.81 0.08 . 1 . . . . . 134 VAL MG1 . 53422 1 180 . 2 . 2 136 136 VAL CG1 C 13 20.12 0.08 . 1 . . . . . 134 VAL CG1 . 53422 1 181 . 2 . 2 138 138 LEU HD21 H 1 0.88 0.08 . 1 . . . . . 136 LEU MD2 . 53422 1 182 . 2 . 2 138 138 LEU HD22 H 1 0.88 0.08 . 1 . . . . . 136 LEU MD2 . 53422 1 183 . 2 . 2 138 138 LEU HD23 H 1 0.88 0.08 . 1 . . . . . 136 LEU MD2 . 53422 1 184 . 2 . 2 138 138 LEU CD2 C 13 26.22 0.08 . 1 . . . . . 136 LEU CD2 . 53422 1 185 . 2 . 2 139 139 LEU HD21 H 1 0.3 0.08 . 1 . . . . . 137 LEU MD2 . 53422 1 186 . 2 . 2 139 139 LEU HD22 H 1 0.3 0.08 . 1 . . . . . 137 LEU MD2 . 53422 1 187 . 2 . 2 139 139 LEU HD23 H 1 0.3 0.08 . 1 . . . . . 137 LEU MD2 . 53422 1 188 . 2 . 2 139 139 LEU CD2 C 13 27.02 0.08 . 1 . . . . . 137 LEU CD2 . 53422 1 189 . 2 . 2 147 147 ALA HB1 H 1 0.88 0.08 . 1 . . . . . 145 ALA MB . 53422 1 190 . 2 . 2 147 147 ALA HB2 H 1 0.88 0.08 . 1 . . . . . 145 ALA MB . 53422 1 191 . 2 . 2 147 147 ALA HB3 H 1 0.88 0.08 . 1 . . . . . 145 ALA MB . 53422 1 192 . 2 . 2 147 147 ALA CB C 13 21.43 0.08 . 1 . . . . . 145 ALA CB . 53422 1 193 . 2 . 2 149 149 VAL HG11 H 1 0.48 0.08 . 1 . . . . . 147 VAL MG1 . 53422 1 194 . 2 . 2 149 149 VAL HG12 H 1 0.48 0.08 . 1 . . . . . 147 VAL MG1 . 53422 1 195 . 2 . 2 149 149 VAL HG13 H 1 0.48 0.08 . 1 . . . . . 147 VAL MG1 . 53422 1 196 . 2 . 2 149 149 VAL CG1 C 13 21.05 0.08 . 1 . . . . . 147 VAL CG1 . 53422 1 197 . 2 . 2 153 153 VAL HG11 H 1 -0.06 0.08 . 1 . . . . . 151 VAL MG1 . 53422 1 198 . 2 . 2 153 153 VAL HG12 H 1 -0.06 0.08 . 1 . . . . . 151 VAL MG1 . 53422 1 199 . 2 . 2 153 153 VAL HG13 H 1 -0.06 0.08 . 1 . . . . . 151 VAL MG1 . 53422 1 200 . 2 . 2 153 153 VAL CG1 C 13 20.69 0.08 . 1 . . . . . 151 VAL CG1 . 53422 1 201 . 2 . 2 156 156 ALA HB1 H 1 1.34 0.08 . 1 . . . . . 154 ALA MB . 53422 1 202 . 2 . 2 156 156 ALA HB2 H 1 1.34 0.08 . 1 . . . . . 154 ALA MB . 53422 1 203 . 2 . 2 156 156 ALA HB3 H 1 1.34 0.08 . 1 . . . . . 154 ALA MB . 53422 1 204 . 2 . 2 156 156 ALA CB C 13 19.44 0.08 . 1 . . . . . 154 ALA CB . 53422 1 205 . 2 . 2 166 166 VAL HG11 H 1 1.3 0.08 . 1 . . . . . 164 VAL MG1 . 53422 1 206 . 2 . 2 166 166 VAL HG12 H 1 1.3 0.08 . 1 . . . . . 164 VAL MG1 . 53422 1 207 . 2 . 2 166 166 VAL HG13 H 1 1.3 0.08 . 1 . . . . . 164 VAL MG1 . 53422 1 208 . 2 . 2 166 166 VAL CG1 C 13 20.39 0.08 . 1 . . . . . 164 VAL CG1 . 53422 1 209 . 2 . 2 167 167 THR HG21 H 1 0.81 0.08 . 1 . . . . . 165 THR MG . 53422 1 210 . 2 . 2 167 167 THR HG22 H 1 0.81 0.08 . 1 . . . . . 165 THR MG . 53422 1 211 . 2 . 2 167 167 THR HG23 H 1 0.81 0.08 . 1 . . . . . 165 THR MG . 53422 1 212 . 2 . 2 167 167 THR CG2 C 13 23.06 0.08 . 1 . . . . . 165 THR CG2 . 53422 1 213 . 2 . 2 175 175 THR HG21 H 1 0.76 0.08 . 1 . . . . . 173 THR MG . 53422 1 214 . 2 . 2 175 175 THR HG22 H 1 0.76 0.08 . 1 . . . . . 173 THR MG . 53422 1 215 . 2 . 2 175 175 THR HG23 H 1 0.76 0.08 . 1 . . . . . 173 THR MG . 53422 1 216 . 2 . 2 175 175 THR CG2 C 13 21.23 0.08 . 1 . . . . . 173 THR CG2 . 53422 1 217 . 2 . 2 178 178 LEU HD21 H 1 0.78 0.08 . 1 . . . . . 176 LEU MD2 . 53422 1 218 . 2 . 2 178 178 LEU HD22 H 1 0.78 0.08 . 1 . . . . . 176 LEU MD2 . 53422 1 219 . 2 . 2 178 178 LEU HD23 H 1 0.78 0.08 . 1 . . . . . 176 LEU MD2 . 53422 1 220 . 2 . 2 178 178 LEU CD2 C 13 25.98 0.08 . 1 . . . . . 176 LEU CD2 . 53422 1 221 . 2 . 2 183 183 THR HG21 H 1 0.95 0.08 . 1 . . . . . 181 THR MG . 53422 1 222 . 2 . 2 183 183 THR HG22 H 1 0.95 0.08 . 1 . . . . . 181 THR MG . 53422 1 223 . 2 . 2 183 183 THR HG23 H 1 0.95 0.08 . 1 . . . . . 181 THR MG . 53422 1 224 . 2 . 2 183 183 THR CG2 C 13 20.91 0.08 . 1 . . . . . 181 THR CG2 . 53422 1 225 . 2 . 2 184 184 LEU HD21 H 1 1.01 0.08 . 1 . . . . . 182 LEU MD2 . 53422 1 226 . 2 . 2 184 184 LEU HD22 H 1 1.01 0.08 . 1 . . . . . 182 LEU MD2 . 53422 1 227 . 2 . 2 184 184 LEU HD23 H 1 1.01 0.08 . 1 . . . . . 182 LEU MD2 . 53422 1 228 . 2 . 2 184 184 LEU CD2 C 13 24.40 0.08 . 1 . . . . . 182 LEU CD2 . 53422 1 229 . 2 . 2 187 187 ALA HB1 H 1 1.37 0.08 . 1 . . . . . 185 ALA MB . 53422 1 230 . 2 . 2 187 187 ALA HB2 H 1 1.37 0.08 . 1 . . . . . 185 ALA MB . 53422 1 231 . 2 . 2 187 187 ALA HB3 H 1 1.37 0.08 . 1 . . . . . 185 ALA MB . 53422 1 232 . 2 . 2 187 187 ALA CB C 13 18.1 0.08 . 1 . . . . . 185 ALA CB . 53422 1 233 . 2 . 2 194 194 VAL HG11 H 1 0.79 0.08 . 1 . . . . . 192 VAL MG1 . 53422 1 234 . 2 . 2 194 194 VAL HG12 H 1 0.79 0.08 . 1 . . . . . 192 VAL MG1 . 53422 1 235 . 2 . 2 194 194 VAL HG13 H 1 0.79 0.08 . 1 . . . . . 192 VAL MG1 . 53422 1 236 . 2 . 2 194 194 VAL CG1 C 13 21.12 0.08 . 1 . . . . . 192 VAL CG1 . 53422 1 237 . 2 . 2 196 196 ALA HB1 H 1 1.12 0.08 . 1 . . . . . 194 ALA MB . 53422 1 238 . 2 . 2 196 196 ALA HB2 H 1 1.12 0.08 . 1 . . . . . 194 ALA MB . 53422 1 239 . 2 . 2 196 196 ALA HB3 H 1 1.12 0.08 . 1 . . . . . 194 ALA MB . 53422 1 240 . 2 . 2 196 196 ALA CB C 13 23.27 0.08 . 1 . . . . . 194 ALA CB . 53422 1 241 . 2 . 2 199 199 VAL HG11 H 1 0.58 0.08 . 1 . . . . . 197 VAL MG1 . 53422 1 242 . 2 . 2 199 199 VAL HG12 H 1 0.58 0.08 . 1 . . . . . 197 VAL MG1 . 53422 1 243 . 2 . 2 199 199 VAL HG13 H 1 0.58 0.08 . 1 . . . . . 197 VAL MG1 . 53422 1 244 . 2 . 2 199 199 VAL CG1 C 13 20.95 0.08 . 1 . . . . . 197 VAL CG1 . 53422 1 245 . 2 . 2 204 204 LEU HD21 H 1 1.02 0.08 . 1 . . . . . 202 LEU MD2 . 53422 1 246 . 2 . 2 204 204 LEU HD22 H 1 1.02 0.08 . 1 . . . . . 202 LEU MD2 . 53422 1 247 . 2 . 2 204 204 LEU HD23 H 1 1.02 0.08 . 1 . . . . . 202 LEU MD2 . 53422 1 248 . 2 . 2 204 204 LEU CD2 C 13 23.56 0.08 . 1 . . . . . 202 LEU CD2 . 53422 1 249 . 2 . 2 208 208 VAL HG11 H 1 0.86 0.08 . 1 . . . . . 206 VAL MG1 . 53422 1 250 . 2 . 2 208 208 VAL HG12 H 1 0.86 0.08 . 1 . . . . . 206 VAL MG1 . 53422 1 251 . 2 . 2 208 208 VAL HG13 H 1 0.86 0.08 . 1 . . . . . 206 VAL MG1 . 53422 1 252 . 2 . 2 208 208 VAL CG1 C 13 20.74 0.08 . 1 . . . . . 206 VAL CG1 . 53422 1 253 . 2 . 2 209 209 THR HG21 H 1 0.95 0.08 . 1 . . . . . 207 THR MG . 53422 1 254 . 2 . 2 209 209 THR HG22 H 1 0.95 0.08 . 1 . . . . . 207 THR MG . 53422 1 255 . 2 . 2 209 209 THR HG23 H 1 0.95 0.08 . 1 . . . . . 207 THR MG . 53422 1 256 . 2 . 2 209 209 THR CG2 C 13 21.63 0.08 . 1 . . . . . 207 THR CG2 . 53422 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_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 53422 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Heavy Chain Fab ipilimumab chemical shifts' _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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' . . . 53422 2 2 '2D 1H-13C HMQC' . . . 53422 2 3 '2D 1H-13C HMQC' . . . 53422 2 4 '2D 1H-13C HMQC' . . . 53422 2 5 '2D 1H-13C HMQC' . . . 53422 2 6 '2D 1H-13C HMQC' . . . 53422 2 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 . . 53422 2 4 $software_4 . . 53422 2 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 14 14 ILE HD11 H 1 0.82 0.08 . 1 . . . . . -12 ILE MD . 53422 2 2 . 1 . 1 14 14 ILE HD12 H 1 0.82 0.08 . 1 . . . . . -12 ILE MD . 53422 2 3 . 1 . 1 14 14 ILE HD13 H 1 0.82 0.08 . 1 . . . . . -12 ILE MD . 53422 2 4 . 1 . 1 14 14 ILE CD1 C 13 12.91 0.08 . 1 . . . . . -12 ILE CD1 . 53422 2 5 . 1 . 1 22 22 LEU HD11 H 1 0.88 0.08 . 1 . . . . . -4 LEU MD1 . 53422 2 6 . 1 . 1 22 22 LEU HD12 H 1 0.88 0.08 . 1 . . . . . -4 LEU MD1 . 53422 2 7 . 1 . 1 22 22 LEU HD13 H 1 0.88 0.08 . 1 . . . . . -4 LEU MD1 . 53422 2 8 . 1 . 1 22 22 LEU HD21 H 1 0.82 0.08 . 1 . . . . . -4 LEU MD2 . 53422 2 9 . 1 . 1 22 22 LEU HD22 H 1 0.82 0.08 . 1 . . . . . -4 LEU MD2 . 53422 2 10 . 1 . 1 22 22 LEU HD23 H 1 0.82 0.08 . 1 . . . . . -4 LEU MD2 . 53422 2 11 . 1 . 1 22 22 LEU CD1 C 13 24.97 0.08 . 1 . . . . . -4 LEU CD1 . 53422 2 12 . 1 . 1 22 22 LEU CD2 C 13 23.47 0.08 . 1 . . . . . -4 LEU CD2 . 53422 2 13 . 1 . 1 28 28 VAL HG11 H 1 0.03 0.08 . 1 . . . . . 2 VAL MG1 . 53422 2 14 . 1 . 1 28 28 VAL HG12 H 1 0.03 0.08 . 1 . . . . . 2 VAL MG1 . 53422 2 15 . 1 . 1 28 28 VAL HG13 H 1 0.03 0.08 . 1 . . . . . 2 VAL MG1 . 53422 2 16 . 1 . 1 28 28 VAL HG21 H 1 0.42 0.08 . 1 . . . . . 2 VAL MG2 . 53422 2 17 . 1 . 1 28 28 VAL HG22 H 1 0.42 0.08 . 1 . . . . . 2 VAL MG2 . 53422 2 18 . 1 . 1 28 28 VAL HG23 H 1 0.42 0.08 . 1 . . . . . 2 VAL MG2 . 53422 2 19 . 1 . 1 28 28 VAL CG1 C 13 20.74 0.08 . 1 . . . . . 2 VAL CG1 . 53422 2 20 . 1 . 1 28 28 VAL CG2 C 13 21.42 0.08 . 1 . . . . . 2 VAL CG2 . 53422 2 21 . 1 . 1 30 30 LEU HD11 H 1 0.64 0.08 . 1 . . . . . 4 LEU MD1 . 53422 2 22 . 1 . 1 30 30 LEU HD12 H 1 0.64 0.08 . 1 . . . . . 4 LEU MD1 . 53422 2 23 . 1 . 1 30 30 LEU HD13 H 1 0.64 0.08 . 1 . . . . . 4 LEU MD1 . 53422 2 24 . 1 . 1 30 30 LEU CD1 C 13 26.16 0.08 . 1 . . . . . 4 LEU CD1 . 53422 2 25 . 1 . 1 38 38 VAL HG11 H 1 0.82 0.08 . 1 . . . . . 12 VAL MG1 . 53422 2 26 . 1 . 1 38 38 VAL HG12 H 1 0.82 0.08 . 1 . . . . . 12 VAL MG1 . 53422 2 27 . 1 . 1 38 38 VAL HG13 H 1 0.82 0.08 . 1 . . . . . 12 VAL MG1 . 53422 2 28 . 1 . 1 38 38 VAL HG21 H 1 0.79 0.08 . 1 . . . . . 12 VAL MG2 . 53422 2 29 . 1 . 1 38 38 VAL HG22 H 1 0.79 0.08 . 1 . . . . . 12 VAL MG2 . 53422 2 30 . 1 . 1 38 38 VAL HG23 H 1 0.79 0.08 . 1 . . . . . 12 VAL MG2 . 53422 2 31 . 1 . 1 38 38 VAL CG1 C 13 21.6 0.08 . 1 . . . . . 12 VAL CG1 . 53422 2 32 . 1 . 1 38 38 VAL CG2 C 13 20.5 0.08 . 1 . . . . . 12 VAL CG2 . 53422 2 33 . 1 . 1 46 46 LEU HD11 H 1 -0.11 0.08 . 1 . . . . . 20 LEU MD1 . 53422 2 34 . 1 . 1 46 46 LEU HD12 H 1 -0.11 0.08 . 1 . . . . . 20 LEU MD1 . 53422 2 35 . 1 . 1 46 46 LEU HD13 H 1 -0.11 0.08 . 1 . . . . . 20 LEU MD1 . 53422 2 36 . 1 . 1 46 46 LEU HD21 H 1 0.31 0.08 . 1 . . . . . 20 LEU MD2 . 53422 2 37 . 1 . 1 46 46 LEU HD22 H 1 0.31 0.08 . 1 . . . . . 20 LEU MD2 . 53422 2 38 . 1 . 1 46 46 LEU HD23 H 1 0.31 0.08 . 1 . . . . . 20 LEU MD2 . 53422 2 39 . 1 . 1 46 46 LEU CD1 C 13 25.76 0.08 . 1 . . . . . 20 LEU CD1 . 53422 2 40 . 1 . 1 46 46 LEU CD2 C 13 21.26 0.08 . 1 . . . . . 20 LEU CD2 . 53422 2 41 . 1 . 1 49 49 ALA HB1 H 1 1.34 0.08 . 1 . . . . . 23 ALA MB . 53422 2 42 . 1 . 1 49 49 ALA HB2 H 1 1.34 0.08 . 1 . . . . . 23 ALA MB . 53422 2 43 . 1 . 1 49 49 ALA HB3 H 1 1.34 0.08 . 1 . . . . . 23 ALA MB . 53422 2 44 . 1 . 1 49 49 ALA CB C 13 20.2 0.08 . 1 . . . . . 23 ALA CB . 53422 2 45 . 1 . 1 50 50 ALA HB1 H 1 1.03 0.08 . 1 . . . . . 24 ALA MB . 53422 2 46 . 1 . 1 50 50 ALA HB2 H 1 1.03 0.08 . 1 . . . . . 24 ALA MB . 53422 2 47 . 1 . 1 50 50 ALA HB3 H 1 1.03 0.08 . 1 . . . . . 24 ALA MB . 53422 2 48 . 1 . 1 50 50 ALA CB C 13 24.15 0.08 . 1 . . . . . 24 ALA CB . 53422 2 49 . 1 . 1 59 59 THR HG21 H 1 0.76 0.08 . 1 . . . . . 33 THR MG . 53422 2 50 . 1 . 1 59 59 THR HG22 H 1 0.76 0.08 . 1 . . . . . 33 THR MG . 53422 2 51 . 1 . 1 59 59 THR HG23 H 1 0.76 0.08 . 1 . . . . . 33 THR MG . 53422 2 52 . 1 . 1 59 59 THR CG2 C 13 22.82 0.08 . 1 . . . . . 33 THR CG2 . 53422 2 53 . 1 . 1 60 60 MET HE1 H 1 1.91 0.08 . 1 . . . . . 34 MET ME . 53422 2 54 . 1 . 1 60 60 MET HE2 H 1 1.91 0.08 . 1 . . . . . 34 MET ME . 53422 2 55 . 1 . 1 60 60 MET HE3 H 1 1.91 0.08 . 1 . . . . . 34 MET ME . 53422 2 56 . 1 . 1 60 60 MET CE C 13 15.92 0.08 . 1 . . . . . 34 MET CE . 53422 2 57 . 1 . 1 63 63 VAL HG11 H 1 0.88 0.08 . 1 . . . . . 37 VAL MG1 . 53422 2 58 . 1 . 1 63 63 VAL HG12 H 1 0.88 0.08 . 1 . . . . . 37 VAL MG1 . 53422 2 59 . 1 . 1 63 63 VAL HG13 H 1 0.88 0.08 . 1 . . . . . 37 VAL MG1 . 53422 2 60 . 1 . 1 63 63 VAL HG21 H 1 0.53 0.08 . 1 . . . . . 37 VAL MG2 . 53422 2 61 . 1 . 1 63 63 VAL HG22 H 1 0.53 0.08 . 1 . . . . . 37 VAL MG2 . 53422 2 62 . 1 . 1 63 63 VAL HG23 H 1 0.53 0.08 . 1 . . . . . 37 VAL MG2 . 53422 2 63 . 1 . 1 63 63 VAL CG1 C 13 21.87 0.08 . 1 . . . . . 37 VAL CG1 . 53422 2 64 . 1 . 1 63 63 VAL CG2 C 13 21.53 0.08 . 1 . . . . . 37 VAL CG2 . 53422 2 65 . 1 . 1 66 66 ALA HB1 H 1 1.52 0.08 . 1 . . . . . 40 ALA MB . 53422 2 66 . 1 . 1 66 66 ALA HB2 H 1 1.52 0.08 . 1 . . . . . 40 ALA MB . 53422 2 67 . 1 . 1 66 66 ALA HB3 H 1 1.52 0.08 . 1 . . . . . 40 ALA MB . 53422 2 68 . 1 . 1 66 66 ALA CB C 13 17.88 0.08 . 1 . . . . . 40 ALA CB . 53422 2 69 . 1 . 1 71 71 LEU HD11 H 1 -0.53 0.08 . 1 . . . . . 45 LEU MD1 . 53422 2 70 . 1 . 1 71 71 LEU HD12 H 1 -0.53 0.08 . 1 . . . . . 45 LEU MD1 . 53422 2 71 . 1 . 1 71 71 LEU HD13 H 1 -0.53 0.08 . 1 . . . . . 45 LEU MD1 . 53422 2 72 . 1 . 1 71 71 LEU HD21 H 1 0.11 0.08 . 1 . . . . . 45 LEU MD2 . 53422 2 73 . 1 . 1 71 71 LEU HD22 H 1 0.11 0.08 . 1 . . . . . 45 LEU MD2 . 53422 2 74 . 1 . 1 71 71 LEU HD23 H 1 0.11 0.08 . 1 . . . . . 45 LEU MD2 . 53422 2 75 . 1 . 1 71 71 LEU CD1 C 13 25.26 0.08 . 1 . . . . . 45 LEU CD1 . 53422 2 76 . 1 . 1 71 71 LEU CD2 C 13 23.45 0.08 . 1 . . . . . 45 LEU CD2 . 53422 2 77 . 1 . 1 74 74 VAL HG11 H 1 1.01 0.08 . 1 . . . . . 48 VAL MG1 . 53422 2 78 . 1 . 1 74 74 VAL HG12 H 1 1.01 0.08 . 1 . . . . . 48 VAL MG1 . 53422 2 79 . 1 . 1 74 74 VAL HG13 H 1 1.01 0.08 . 1 . . . . . 48 VAL MG1 . 53422 2 80 . 1 . 1 74 74 VAL CG1 C 13 23.37 0.08 . 1 . . . . . 48 VAL CG1 . 53422 2 81 . 1 . 1 77 77 ILE HD11 H 1 0.95 0.08 . 1 . . . . . 51 ILE MD . 53422 2 82 . 1 . 1 77 77 ILE HD12 H 1 0.95 0.08 . 1 . . . . . 51 ILE MD . 53422 2 83 . 1 . 1 77 77 ILE HD13 H 1 0.95 0.08 . 1 . . . . . 51 ILE MD . 53422 2 84 . 1 . 1 77 77 ILE CD1 C 13 15.08 0.08 . 1 . . . . . 51 ILE CD1 . 53422 2 85 . 1 . 1 87 87 ALA HB1 H 1 1.72 0.08 . 1 . . . . . 61 ALA MB . 53422 2 86 . 1 . 1 87 87 ALA HB2 H 1 1.72 0.08 . 1 . . . . . 61 ALA MB . 53422 2 87 . 1 . 1 87 87 ALA HB3 H 1 1.72 0.08 . 1 . . . . . 61 ALA MB . 53422 2 88 . 1 . 1 87 87 ALA CB C 13 19.14 0.08 . 1 . . . . . 61 ALA CB . 53422 2 89 . 1 . 1 90 90 VAL HG11 H 1 0.23 0.08 . 1 . . . . . 64 VAL MG1 . 53422 2 90 . 1 . 1 90 90 VAL HG12 H 1 0.23 0.08 . 1 . . . . . 64 VAL MG1 . 53422 2 91 . 1 . 1 90 90 VAL HG13 H 1 0.23 0.08 . 1 . . . . . 64 VAL MG1 . 53422 2 92 . 1 . 1 90 90 VAL HG21 H 1 0.82 0.08 . 1 . . . . . 64 VAL MG2 . 53422 2 93 . 1 . 1 90 90 VAL HG22 H 1 0.82 0.08 . 1 . . . . . 64 VAL MG2 . 53422 2 94 . 1 . 1 90 90 VAL HG23 H 1 0.82 0.08 . 1 . . . . . 64 VAL MG2 . 53422 2 95 . 1 . 1 90 90 VAL CG1 C 13 20.37 0.08 . 1 . . . . . 64 VAL CG1 . 53422 2 96 . 1 . 1 90 90 VAL CG2 C 13 18.83 0.08 . 1 . . . . . 64 VAL CG2 . 53422 2 97 . 1 . 1 96 96 ILE HD11 H 1 1.09 0.08 . 1 . . . . . 70 ILE MD . 53422 2 98 . 1 . 1 96 96 ILE HD12 H 1 1.09 0.08 . 1 . . . . . 70 ILE MD . 53422 2 99 . 1 . 1 96 96 ILE HD13 H 1 1.09 0.08 . 1 . . . . . 70 ILE MD . 53422 2 100 . 1 . 1 96 96 ILE CD1 C 13 14.9 0.08 . 1 . . . . . 70 ILE CD1 . 53422 2 101 . 1 . 1 105 105 LEU HD11 H 1 1.15 0.08 . 1 . . . . . 79 LEU MD1 . 53422 2 102 . 1 . 1 105 105 LEU HD12 H 1 1.15 0.08 . 1 . . . . . 79 LEU MD1 . 53422 2 103 . 1 . 1 105 105 LEU HD13 H 1 1.15 0.08 . 1 . . . . . 79 LEU MD1 . 53422 2 104 . 1 . 1 105 105 LEU HD21 H 1 0.42 0.08 . 1 . . . . . 79 LEU MD2 . 53422 2 105 . 1 . 1 105 105 LEU HD22 H 1 0.42 0.08 . 1 . . . . . 79 LEU MD2 . 53422 2 106 . 1 . 1 105 105 LEU HD23 H 1 0.42 0.08 . 1 . . . . . 79 LEU MD2 . 53422 2 107 . 1 . 1 105 105 LEU CD1 C 13 25.46 0.08 . 1 . . . . . 79 LEU CD1 . 53422 2 108 . 1 . 1 105 105 LEU CD2 C 13 26.91 0.08 . 1 . . . . . 79 LEU CD2 . 53422 2 109 . 1 . 1 107 107 LEU HD21 H 1 -0.03 0.08 . 1 . . . . . 81 LEU MD2 . 53422 2 110 . 1 . 1 107 107 LEU HD22 H 1 -0.03 0.08 . 1 . . . . . 81 LEU MD2 . 53422 2 111 . 1 . 1 107 107 LEU HD23 H 1 -0.03 0.08 . 1 . . . . . 81 LEU MD2 . 53422 2 112 . 1 . 1 107 107 LEU CD2 C 13 24.84 0.08 . 1 . . . . . 81 LEU CD2 . 53422 2 113 . 1 . 1 109 109 MET HE1 H 1 1.09 0.08 . 1 . . . . . 83 MET ME . 53422 2 114 . 1 . 1 109 109 MET HE2 H 1 1.09 0.08 . 1 . . . . . 83 MET ME . 53422 2 115 . 1 . 1 109 109 MET HE3 H 1 1.09 0.08 . 1 . . . . . 83 MET ME . 53422 2 116 . 1 . 1 109 109 MET CE C 13 17.72 0.08 . 1 . . . . . 83 MET CE . 53422 2 117 . 1 . 1 112 112 LEU HD11 H 1 0.63 0.08 . 1 . . . . . 86 LEU MD1 . 53422 2 118 . 1 . 1 112 112 LEU HD12 H 1 0.63 0.08 . 1 . . . . . 86 LEU MD1 . 53422 2 119 . 1 . 1 112 112 LEU HD13 H 1 0.63 0.08 . 1 . . . . . 86 LEU MD1 . 53422 2 120 . 1 . 1 112 112 LEU CD1 C 13 27.14 0.08 . 1 . . . . . 86 LEU CD1 . 53422 2 121 . 1 . 1 114 114 ALA HB1 H 1 1.53 0.08 . 1 . . . . . 88 ALA MB . 53422 2 122 . 1 . 1 114 114 ALA HB2 H 1 1.53 0.08 . 1 . . . . . 88 ALA MB . 53422 2 123 . 1 . 1 114 114 ALA HB3 H 1 1.53 0.08 . 1 . . . . . 88 ALA MB . 53422 2 124 . 1 . 1 114 114 ALA CB C 13 17.98 0.08 . 1 . . . . . 88 ALA CB . 53422 2 125 . 1 . 1 118 118 ALA HB1 H 1 1.11 0.08 . 1 . . . . . 92 ALA MB . 53422 2 126 . 1 . 1 118 118 ALA HB2 H 1 1.11 0.08 . 1 . . . . . 92 ALA MB . 53422 2 127 . 1 . 1 118 118 ALA HB3 H 1 1.11 0.08 . 1 . . . . . 92 ALA MB . 53422 2 128 . 1 . 1 118 118 ALA CB C 13 21.14 0.08 . 1 . . . . . 92 ALA CB . 53422 2 129 . 1 . 1 119 119 ILE HD11 H 1 0.83 0.08 . 1 . . . . . 93 ILE MD . 53422 2 130 . 1 . 1 119 119 ILE HD12 H 1 0.83 0.08 . 1 . . . . . 93 ILE MD . 53422 2 131 . 1 . 1 119 119 ILE HD13 H 1 0.83 0.08 . 1 . . . . . 93 ILE MD . 53422 2 132 . 1 . 1 119 119 ILE CD1 C 13 13.24 0.08 . 1 . . . . . 93 ILE CD1 . 53422 2 133 . 1 . 1 123 123 ALA HB1 H 1 0.00 0.08 . 1 . . . . . 97 ALA MB . 53422 2 134 . 1 . 1 123 123 ALA HB2 H 1 0.00 0.08 . 1 . . . . . 97 ALA MB . 53422 2 135 . 1 . 1 123 123 ALA HB3 H 1 0.00 0.08 . 1 . . . . . 97 ALA MB . 53422 2 136 . 1 . 1 123 123 ALA CB C 13 21.25 0.08 . 1 . . . . . 97 ALA CB . 53422 2 137 . 1 . 1 128 128 LEU HD11 H 1 0.59 0.08 . 1 . . . . . 102 LEU MD1 . 53422 2 138 . 1 . 1 128 128 LEU HD12 H 1 0.59 0.08 . 1 . . . . . 102 LEU MD1 . 53422 2 139 . 1 . 1 128 128 LEU HD13 H 1 0.59 0.08 . 1 . . . . . 102 LEU MD1 . 53422 2 140 . 1 . 1 128 128 LEU HD21 H 1 0.5 0.08 . 1 . . . . . 102 LEU MD2 . 53422 2 141 . 1 . 1 128 128 LEU HD22 H 1 0.5 0.08 . 1 . . . . . 102 LEU MD2 . 53422 2 142 . 1 . 1 128 128 LEU HD23 H 1 0.5 0.08 . 1 . . . . . 102 LEU MD2 . 53422 2 143 . 1 . 1 128 128 LEU CD1 C 13 24.87 0.08 . 1 . . . . . 102 LEU CD1 . 53422 2 144 . 1 . 1 128 128 LEU CD2 C 13 22.93 0.08 . 1 . . . . . 102 LEU CD2 . 53422 2 145 . 1 . 1 138 138 THR HG21 H 1 1.22 0.08 . 1 . . . . . 112 THR MG . 53422 2 146 . 1 . 1 138 138 THR HG22 H 1 1.22 0.08 . 1 . . . . . 112 THR MG . 53422 2 147 . 1 . 1 138 138 THR HG23 H 1 1.22 0.08 . 1 . . . . . 112 THR MG . 53422 2 148 . 1 . 1 138 138 THR CG2 C 13 20.16 0.08 . 1 . . . . . 112 THR CG2 . 53422 2 149 . 1 . 1 139 139 LEU HD11 H 1 0.76 0.08 . 1 . . . . . 113 LEU MD1 . 53422 2 150 . 1 . 1 139 139 LEU HD12 H 1 0.76 0.08 . 1 . . . . . 113 LEU MD1 . 53422 2 151 . 1 . 1 139 139 LEU HD13 H 1 0.76 0.08 . 1 . . . . . 113 LEU MD1 . 53422 2 152 . 1 . 1 139 139 LEU HD21 H 1 0.84 0.08 . 1 . . . . . 113 LEU MD2 . 53422 2 153 . 1 . 1 139 139 LEU HD22 H 1 0.84 0.08 . 1 . . . . . 113 LEU MD2 . 53422 2 154 . 1 . 1 139 139 LEU HD23 H 1 0.84 0.08 . 1 . . . . . 113 LEU MD2 . 53422 2 155 . 1 . 1 139 139 LEU CD1 C 13 22.21 0.08 . 1 . . . . . 113 LEU CD1 . 53422 2 156 . 1 . 1 139 139 LEU CD2 C 13 26.15 0.08 . 1 . . . . . 113 LEU CD2 . 53422 2 157 . 1 . 1 140 140 VAL HG11 H 1 0.69 0.08 . 1 . . . . . 114 VAL MG1 . 53422 2 158 . 1 . 1 140 140 VAL HG12 H 1 0.69 0.08 . 1 . . . . . 114 VAL MG1 . 53422 2 159 . 1 . 1 140 140 VAL HG13 H 1 0.69 0.08 . 1 . . . . . 114 VAL MG1 . 53422 2 160 . 1 . 1 140 140 VAL CG1 C 13 20.02 0.08 . 1 . . . . . 114 VAL CG1 . 53422 2 161 . 1 . 1 142 142 VAL HG11 H 1 0.43 0.08 . 1 . . . . . 116 VAL MG1 . 53422 2 162 . 1 . 1 142 142 VAL HG12 H 1 0.43 0.08 . 1 . . . . . 116 VAL MG1 . 53422 2 163 . 1 . 1 142 142 VAL HG13 H 1 0.43 0.08 . 1 . . . . . 116 VAL MG1 . 53422 2 164 . 1 . 1 142 142 VAL CG1 C 13 20.14 0.08 . 1 . . . . . 116 VAL CG1 . 53422 2 165 . 1 . 1 145 145 ALA HB1 H 1 0.11 0.08 . 1 . . . . . 119 ALA MB . 53422 2 166 . 1 . 1 145 145 ALA HB2 H 1 0.11 0.08 . 1 . . . . . 119 ALA MB . 53422 2 167 . 1 . 1 145 145 ALA HB3 H 1 0.11 0.08 . 1 . . . . . 119 ALA MB . 53422 2 168 . 1 . 1 145 145 ALA CB C 13 17.14 0.08 . 1 . . . . . 119 ALA CB . 53422 2 169 . 1 . 1 152 152 VAL HG11 H 1 0.61 0.08 . 1 . . . . . 126 VAL MG1 . 53422 2 170 . 1 . 1 152 152 VAL HG12 H 1 0.61 0.08 . 1 . . . . . 126 VAL MG1 . 53422 2 171 . 1 . 1 152 152 VAL HG13 H 1 0.61 0.08 . 1 . . . . . 126 VAL MG1 . 53422 2 172 . 1 . 1 152 152 VAL CG1 C 13 21.52 0.08 . 1 . . . . . 126 VAL CG1 . 53422 2 173 . 1 . 1 155 155 LEU HD21 H 1 0.58 0.08 . 1 . . . . . 129 LEU MD2 . 53422 2 174 . 1 . 1 155 155 LEU HD22 H 1 0.58 0.08 . 1 . . . . . 129 LEU MD2 . 53422 2 175 . 1 . 1 155 155 LEU HD23 H 1 0.58 0.08 . 1 . . . . . 129 LEU MD2 . 53422 2 176 . 1 . 1 155 155 LEU CD2 C 13 24.13 0.08 . 1 . . . . . 129 LEU CD2 . 53422 2 177 . 1 . 1 156 156 ALA HB1 H 1 1.53 0.08 . 1 . . . . . 130 ALA MB . 53422 2 178 . 1 . 1 156 156 ALA HB2 H 1 1.53 0.08 . 1 . . . . . 130 ALA MB . 53422 2 179 . 1 . 1 156 156 ALA HB3 H 1 1.53 0.08 . 1 . . . . . 130 ALA MB . 53422 2 180 . 1 . 1 156 156 ALA CB C 13 19.65 0.08 . 1 . . . . . 130 ALA CB . 53422 2 181 . 1 . 1 166 166 THR HG21 H 1 1.19 0.08 . 1 . . . . . 140 THR MG . 53422 2 182 . 1 . 1 166 166 THR HG22 H 1 1.19 0.08 . 1 . . . . . 140 THR MG . 53422 2 183 . 1 . 1 166 166 THR HG23 H 1 1.19 0.08 . 1 . . . . . 140 THR MG . 53422 2 184 . 1 . 1 166 166 THR CG2 C 13 21.98 0.08 . 1 . . . . . 140 THR CG2 . 53422 2 185 . 1 . 1 167 167 ALA HB1 H 1 1.19 0.08 . 1 . . . . . 141 ALA MB . 53422 2 186 . 1 . 1 167 167 ALA HB2 H 1 1.19 0.08 . 1 . . . . . 141 ALA MB . 53422 2 187 . 1 . 1 167 167 ALA HB3 H 1 1.19 0.08 . 1 . . . . . 141 ALA MB . 53422 2 188 . 1 . 1 167 167 ALA CB C 13 22.82 0.08 . 1 . . . . . 141 ALA CB . 53422 2 189 . 1 . 1 168 168 ALA HB1 H 1 0.33 0.08 . 1 . . . . . 142 ALA MB . 53422 2 190 . 1 . 1 168 168 ALA HB2 H 1 0.33 0.08 . 1 . . . . . 142 ALA MB . 53422 2 191 . 1 . 1 168 168 ALA HB3 H 1 0.33 0.08 . 1 . . . . . 142 ALA MB . 53422 2 192 . 1 . 1 168 168 ALA CB C 13 20.77 0.08 . 1 . . . . . 142 ALA CB . 53422 2 193 . 1 . 1 169 169 LEU HD21 H 1 0.29 0.08 . 1 . . . . . 143 LEU MD2 . 53422 2 194 . 1 . 1 169 169 LEU HD22 H 1 0.29 0.08 . 1 . . . . . 143 LEU MD2 . 53422 2 195 . 1 . 1 169 169 LEU HD23 H 1 0.29 0.08 . 1 . . . . . 143 LEU MD2 . 53422 2 196 . 1 . 1 169 169 LEU CD2 C 13 27.02 0.08 . 1 . . . . . 143 LEU CD2 . 53422 2 197 . 1 . 1 172 172 LEU HD21 H 1 0.83 0.08 . 1 . . . . . 146 LEU MD2 . 53422 2 198 . 1 . 1 172 172 LEU HD22 H 1 0.83 0.08 . 1 . . . . . 146 LEU MD2 . 53422 2 199 . 1 . 1 172 172 LEU HD23 H 1 0.83 0.08 . 1 . . . . . 146 LEU MD2 . 53422 2 200 . 1 . 1 172 172 LEU CD2 C 13 26.16 0.08 . 1 . . . . . 146 LEU CD2 . 53422 2 201 . 1 . 1 173 173 VAL HG11 H 1 0.59 0.08 . 1 . . . . . 147 VAL MG1 . 53422 2 202 . 1 . 1 173 173 VAL HG12 H 1 0.59 0.08 . 1 . . . . . 147 VAL MG1 . 53422 2 203 . 1 . 1 173 173 VAL HG13 H 1 0.59 0.08 . 1 . . . . . 147 VAL MG1 . 53422 2 204 . 1 . 1 173 173 VAL CG1 C 13 23.17 0.08 . 1 . . . . . 147 VAL CG1 . 53422 2 205 . 1 . 1 181 181 VAL HG11 H 1 0.29 0.08 . 1 . . . . . 155 VAL MG1 . 53422 2 206 . 1 . 1 181 181 VAL HG12 H 1 0.29 0.08 . 1 . . . . . 155 VAL MG1 . 53422 2 207 . 1 . 1 181 181 VAL HG13 H 1 0.29 0.08 . 1 . . . . . 155 VAL MG1 . 53422 2 208 . 1 . 1 181 181 VAL CG1 C 13 21.26 0.08 . 1 . . . . . 155 VAL CG1 . 53422 2 209 . 1 . 1 183 183 VAL HG11 H 1 0.58 0.08 . 1 . . . . . 157 VAL MG1 . 53422 2 210 . 1 . 1 183 183 VAL HG12 H 1 0.58 0.08 . 1 . . . . . 157 VAL MG1 . 53422 2 211 . 1 . 1 183 183 VAL HG13 H 1 0.58 0.08 . 1 . . . . . 157 VAL MG1 . 53422 2 212 . 1 . 1 183 183 VAL CG1 C 13 20.87 0.08 . 1 . . . . . 157 VAL CG1 . 53422 2 213 . 1 . 1 189 189 ALA HB1 H 1 1.6 0.08 . 1 . . . . . 163 ALA MB . 53422 2 214 . 1 . 1 189 189 ALA HB2 H 1 1.6 0.08 . 1 . . . . . 163 ALA MB . 53422 2 215 . 1 . 1 189 189 ALA HB3 H 1 1.6 0.08 . 1 . . . . . 163 ALA MB . 53422 2 216 . 1 . 1 189 189 ALA CB C 13 19.12 0.08 . 1 . . . . . 163 ALA CB . 53422 2 217 . 1 . 1 190 190 LEU HD21 H 1 0.86 0.08 . 1 . . . . . 164 LEU MD2 . 53422 2 218 . 1 . 1 190 190 LEU HD22 H 1 0.86 0.08 . 1 . . . . . 164 LEU MD2 . 53422 2 219 . 1 . 1 190 190 LEU HD23 H 1 0.86 0.08 . 1 . . . . . 164 LEU MD2 . 53422 2 220 . 1 . 1 190 190 LEU CD2 C 13 26.39 0.08 . 1 . . . . . 164 LEU CD2 . 53422 2 221 . 1 . 1 191 191 THR HG21 H 1 1.17 0.08 . 1 . . . . . 165 THR MG . 53422 2 222 . 1 . 1 191 191 THR HG22 H 1 1.17 0.08 . 1 . . . . . 165 THR MG . 53422 2 223 . 1 . 1 191 191 THR HG23 H 1 1.17 0.08 . 1 . . . . . 165 THR MG . 53422 2 224 . 1 . 1 191 191 THR CG2 C 13 21.67 0.08 . 1 . . . . . 165 THR CG2 . 53422 2 225 . 1 . 1 194 194 VAL HG11 H 1 0.89 0.08 . 1 . . . . . 168 VAL MG1 . 53422 2 226 . 1 . 1 194 194 VAL HG12 H 1 0.89 0.08 . 1 . . . . . 168 VAL MG1 . 53422 2 227 . 1 . 1 194 194 VAL HG13 H 1 0.89 0.08 . 1 . . . . . 168 VAL MG1 . 53422 2 228 . 1 . 1 194 194 VAL CG1 C 13 20.93 0.08 . 1 . . . . . 168 VAL CG1 . 53422 2 229 . 1 . 1 196 196 THR HG21 H 1 1.33 0.08 . 1 . . . . . 170 THR MG . 53422 2 230 . 1 . 1 196 196 THR HG22 H 1 1.33 0.08 . 1 . . . . . 170 THR MG . 53422 2 231 . 1 . 1 196 196 THR HG23 H 1 1.33 0.08 . 1 . . . . . 170 THR MG . 53422 2 232 . 1 . 1 196 196 THR CG2 C 13 23.68 0.08 . 1 . . . . . 170 THR CG2 . 53422 2 233 . 1 . 1 199 199 ALA HB1 H 1 1.52 0.08 . 1 . . . . . 173 ALA MB . 53422 2 234 . 1 . 1 199 199 ALA HB2 H 1 1.52 0.08 . 1 . . . . . 173 ALA MB . 53422 2 235 . 1 . 1 199 199 ALA HB3 H 1 1.52 0.08 . 1 . . . . . 173 ALA MB . 53422 2 236 . 1 . 1 199 199 ALA CB C 13 20.88 0.08 . 1 . . . . . 173 ALA CB . 53422 2 237 . 1 . 1 200 200 VAL HG11 H 1 0.93 0.08 . 1 . . . . . 174 VAL MG1 . 53422 2 238 . 1 . 1 200 200 VAL HG12 H 1 0.93 0.08 . 1 . . . . . 174 VAL MG1 . 53422 2 239 . 1 . 1 200 200 VAL HG13 H 1 0.93 0.08 . 1 . . . . . 174 VAL MG1 . 53422 2 240 . 1 . 1 200 200 VAL CG1 C 13 21.51 0.08 . 1 . . . . . 174 VAL CG1 . 53422 2 241 . 1 . 1 206 206 LEU HD21 H 1 0.66 0.08 . 1 . . . . . 180 LEU MD2 . 53422 2 242 . 1 . 1 206 206 LEU HD22 H 1 0.66 0.08 . 1 . . . . . 180 LEU MD2 . 53422 2 243 . 1 . 1 206 206 LEU HD23 H 1 0.66 0.08 . 1 . . . . . 180 LEU MD2 . 53422 2 244 . 1 . 1 206 206 LEU CD2 C 13 23.65 0.08 . 1 . . . . . 180 LEU CD2 . 53422 2 245 . 1 . 1 209 209 LEU HD21 H 1 0.92 0.08 . 1 . . . . . 183 LEU MD2 . 53422 2 246 . 1 . 1 209 209 LEU HD22 H 1 0.92 0.08 . 1 . . . . . 183 LEU MD2 . 53422 2 247 . 1 . 1 209 209 LEU HD23 H 1 0.92 0.08 . 1 . . . . . 183 LEU MD2 . 53422 2 248 . 1 . 1 209 209 LEU CD2 C 13 27.73 0.08 . 1 . . . . . 183 LEU CD2 . 53422 2 249 . 1 . 1 212 212 VAL HG11 H 1 0.89 0.08 . 1 . . . . . 186 VAL MG1 . 53422 2 250 . 1 . 1 212 212 VAL HG12 H 1 0.89 0.08 . 1 . . . . . 186 VAL MG1 . 53422 2 251 . 1 . 1 212 212 VAL HG13 H 1 0.89 0.08 . 1 . . . . . 186 VAL MG1 . 53422 2 252 . 1 . 1 212 212 VAL CG1 C 13 20.7 0.08 . 1 . . . . . 186 VAL CG1 . 53422 2 253 . 1 . 1 213 213 VAL HG11 H 1 -0.34 0.08 . 1 . . . . . 187 VAL MG1 . 53422 2 254 . 1 . 1 213 213 VAL HG12 H 1 -0.34 0.08 . 1 . . . . . 187 VAL MG1 . 53422 2 255 . 1 . 1 213 213 VAL HG13 H 1 -0.34 0.08 . 1 . . . . . 187 VAL MG1 . 53422 2 256 . 1 . 1 213 213 VAL CG1 C 13 18.74 0.08 . 1 . . . . . 187 VAL CG1 . 53422 2 257 . 1 . 1 214 214 THR HG21 H 1 0.88 0.08 . 1 . . . . . 188 THR MG . 53422 2 258 . 1 . 1 214 214 THR HG22 H 1 0.88 0.08 . 1 . . . . . 188 THR MG . 53422 2 259 . 1 . 1 214 214 THR HG23 H 1 0.88 0.08 . 1 . . . . . 188 THR MG . 53422 2 260 . 1 . 1 214 214 THR CG2 C 13 21.14 0.08 . 1 . . . . . 188 THR CG2 . 53422 2 261 . 1 . 1 215 215 VAL HG11 H 1 0.36 0.08 . 1 . . . . . 189 VAL MG1 . 53422 2 262 . 1 . 1 215 215 VAL HG12 H 1 0.36 0.08 . 1 . . . . . 189 VAL MG1 . 53422 2 263 . 1 . 1 215 215 VAL HG13 H 1 0.36 0.08 . 1 . . . . . 189 VAL MG1 . 53422 2 264 . 1 . 1 215 215 VAL CG1 C 13 21.65 0.08 . 1 . . . . . 189 VAL CG1 . 53422 2 265 . 1 . 1 224 224 THR HG21 H 1 1.17 0.08 . 1 . . . . . 198 THR MG . 53422 2 266 . 1 . 1 224 224 THR HG22 H 1 1.17 0.08 . 1 . . . . . 198 THR MG . 53422 2 267 . 1 . 1 224 224 THR HG23 H 1 1.17 0.08 . 1 . . . . . 198 THR MG . 53422 2 268 . 1 . 1 224 224 THR CG2 C 13 21.86 0.08 . 1 . . . . . 198 THR CG2 . 53422 2 269 . 1 . 1 226 226 ILE HD11 H 1 0.74 0.08 . 1 . . . . . 200 ILE MD . 53422 2 270 . 1 . 1 226 226 ILE HD12 H 1 0.74 0.08 . 1 . . . . . 200 ILE MD . 53422 2 271 . 1 . 1 226 226 ILE HD13 H 1 0.74 0.08 . 1 . . . . . 200 ILE MD . 53422 2 272 . 1 . 1 226 226 ILE CD1 C 13 13.15 0.08 . 1 . . . . . 200 ILE CD1 . 53422 2 273 . 1 . 1 238 238 VAL HG11 H 1 0.78 0.08 . 1 . . . . . 212 VAL MG1 . 53422 2 274 . 1 . 1 238 238 VAL HG12 H 1 0.78 0.08 . 1 . . . . . 212 VAL MG1 . 53422 2 275 . 1 . 1 238 238 VAL HG13 H 1 0.78 0.08 . 1 . . . . . 212 VAL MG1 . 53422 2 276 . 1 . 1 238 238 VAL CG1 C 13 20.93 0.08 . 1 . . . . . 212 VAL CG1 . 53422 2 277 . 1 . 1 242 242 VAL HG11 H 1 1.17 0.08 . 1 . . . . . 216 VAL MG1 . 53422 2 278 . 1 . 1 242 242 VAL HG12 H 1 1.17 0.08 . 1 . . . . . 216 VAL MG1 . 53422 2 279 . 1 . 1 242 242 VAL HG13 H 1 1.17 0.08 . 1 . . . . . 216 VAL MG1 . 53422 2 280 . 1 . 1 242 242 VAL CG1 C 13 23.23 0.08 . 1 . . . . . 216 VAL CG1 . 53422 2 stop_ save_