################################### # 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 12003 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.03 _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' 1 $sample_1 isotropic 12003 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 LEU HD11 H 1 0.855 0.005 . 1 . . . . 11 LEU MD1 . 12003 1 2 . 1 1 4 4 LEU HD12 H 1 0.855 0.005 . 1 . . . . 11 LEU MD1 . 12003 1 3 . 1 1 4 4 LEU HD13 H 1 0.855 0.005 . 1 . . . . 11 LEU MD1 . 12003 1 4 . 1 1 4 4 LEU HD21 H 1 0.760 0.005 . 1 . . . . 11 LEU MD2 . 12003 1 5 . 1 1 4 4 LEU HD22 H 1 0.760 0.005 . 1 . . . . 11 LEU MD2 . 12003 1 6 . 1 1 4 4 LEU HD23 H 1 0.760 0.005 . 1 . . . . 11 LEU MD2 . 12003 1 7 . 1 1 4 4 LEU CD1 C 13 24.19 0.03 . 1 . . . . 11 LEU CD1 . 12003 1 8 . 1 1 4 4 LEU CD2 C 13 24.09 0.03 . 1 . . . . 11 LEU CD2 . 12003 1 9 . 1 1 7 7 MET HE1 H 1 2.008 0.005 . 1 . . . . 14 MET ME . 12003 1 10 . 1 1 7 7 MET HE2 H 1 2.008 0.005 . 1 . . . . 14 MET ME . 12003 1 11 . 1 1 7 7 MET HE3 H 1 2.008 0.005 . 1 . . . . 14 MET ME . 12003 1 12 . 1 1 7 7 MET CE C 13 17.52 0.03 . 1 . . . . 14 MET CE . 12003 1 13 . 1 1 14 14 LEU HD11 H 1 0.633 0.005 . 1 . . . . 21 LEU MD1 . 12003 1 14 . 1 1 14 14 LEU HD12 H 1 0.633 0.005 . 1 . . . . 21 LEU MD1 . 12003 1 15 . 1 1 14 14 LEU HD13 H 1 0.633 0.005 . 1 . . . . 21 LEU MD1 . 12003 1 16 . 1 1 14 14 LEU HD21 H 1 0.308 0.005 . 1 . . . . 21 LEU MD2 . 12003 1 17 . 1 1 14 14 LEU HD22 H 1 0.308 0.005 . 1 . . . . 21 LEU MD2 . 12003 1 18 . 1 1 14 14 LEU HD23 H 1 0.308 0.005 . 1 . . . . 21 LEU MD2 . 12003 1 19 . 1 1 14 14 LEU CD1 C 13 25.74 0.03 . 1 . . . . 21 LEU CD1 . 12003 1 20 . 1 1 14 14 LEU CD2 C 13 21.88 0.03 . 1 . . . . 21 LEU CD2 . 12003 1 21 . 1 1 19 19 LEU HD11 H 1 0.842 0.005 . 1 . . . . 26 LEU MD1 . 12003 1 22 . 1 1 19 19 LEU HD12 H 1 0.842 0.005 . 1 . . . . 26 LEU MD1 . 12003 1 23 . 1 1 19 19 LEU HD13 H 1 0.842 0.005 . 1 . . . . 26 LEU MD1 . 12003 1 24 . 1 1 19 19 LEU HD21 H 1 0.983 0.005 . 1 . . . . 26 LEU MD2 . 12003 1 25 . 1 1 19 19 LEU HD22 H 1 0.983 0.005 . 1 . . . . 26 LEU MD2 . 12003 1 26 . 1 1 19 19 LEU HD23 H 1 0.983 0.005 . 1 . . . . 26 LEU MD2 . 12003 1 27 . 1 1 19 19 LEU CD1 C 13 22.37 0.03 . 1 . . . . 26 LEU CD1 . 12003 1 28 . 1 1 19 19 LEU CD2 C 13 25.76 0.03 . 1 . . . . 26 LEU CD2 . 12003 1 29 . 1 1 25 25 MET HE1 H 1 2.131 0.005 . 1 . . . . 32 MET ME . 12003 1 30 . 1 1 25 25 MET HE2 H 1 2.131 0.005 . 1 . . . . 32 MET ME . 12003 1 31 . 1 1 25 25 MET HE3 H 1 2.131 0.005 . 1 . . . . 32 MET ME . 12003 1 32 . 1 1 25 25 MET CE C 13 20.04 0.03 . 1 . . . . 32 MET CE . 12003 1 33 . 1 1 26 26 LEU HD11 H 1 0.972 0.005 . 1 . . . . 33 LEU MD1 . 12003 1 34 . 1 1 26 26 LEU HD12 H 1 0.972 0.005 . 1 . . . . 33 LEU MD1 . 12003 1 35 . 1 1 26 26 LEU HD13 H 1 0.972 0.005 . 1 . . . . 33 LEU MD1 . 12003 1 36 . 1 1 26 26 LEU HD21 H 1 0.852 0.005 . 1 . . . . 33 LEU MD2 . 12003 1 37 . 1 1 26 26 LEU HD22 H 1 0.852 0.005 . 1 . . . . 33 LEU MD2 . 12003 1 38 . 1 1 26 26 LEU HD23 H 1 0.852 0.005 . 1 . . . . 33 LEU MD2 . 12003 1 39 . 1 1 26 26 LEU CD1 C 13 25.36 0.03 . 1 . . . . 33 LEU CD1 . 12003 1 40 . 1 1 26 26 LEU CD2 C 13 22.61 0.03 . 1 . . . . 33 LEU CD2 . 12003 1 41 . 1 1 28 28 LEU HD11 H 1 0.699 0.005 . 1 . . . . 35 LEU MD1 . 12003 1 42 . 1 1 28 28 LEU HD12 H 1 0.699 0.005 . 1 . . . . 35 LEU MD1 . 12003 1 43 . 1 1 28 28 LEU HD13 H 1 0.699 0.005 . 1 . . . . 35 LEU MD1 . 12003 1 44 . 1 1 28 28 LEU HD21 H 1 0.238 0.005 . 1 . . . . 35 LEU MD2 . 12003 1 45 . 1 1 28 28 LEU HD22 H 1 0.238 0.005 . 1 . . . . 35 LEU MD2 . 12003 1 46 . 1 1 28 28 LEU HD23 H 1 0.238 0.005 . 1 . . . . 35 LEU MD2 . 12003 1 47 . 1 1 28 28 LEU CD1 C 13 25.66 0.03 . 1 . . . . 35 LEU CD1 . 12003 1 48 . 1 1 28 28 LEU CD2 C 13 21.97 0.03 . 1 . . . . 35 LEU CD2 . 12003 1 49 . 1 1 29 29 VAL HG11 H 1 1.091 0.005 . 1 . . . . 36 VAL MG1 . 12003 1 50 . 1 1 29 29 VAL HG12 H 1 1.091 0.005 . 1 . . . . 36 VAL MG1 . 12003 1 51 . 1 1 29 29 VAL HG13 H 1 1.091 0.005 . 1 . . . . 36 VAL MG1 . 12003 1 52 . 1 1 29 29 VAL HG21 H 1 1.364 0.005 . 1 . . . . 36 VAL MG2 . 12003 1 53 . 1 1 29 29 VAL HG22 H 1 1.364 0.005 . 1 . . . . 36 VAL MG2 . 12003 1 54 . 1 1 29 29 VAL HG23 H 1 1.364 0.005 . 1 . . . . 36 VAL MG2 . 12003 1 55 . 1 1 29 29 VAL CG1 C 13 23.30 0.03 . 1 . . . . 36 VAL CG1 . 12003 1 56 . 1 1 29 29 VAL CG2 C 13 21.08 0.03 . 1 . . . . 36 VAL CG2 . 12003 1 57 . 1 1 37 37 ILE HD11 H 1 0.890 0.005 . 1 . . . . 44 ILE MD . 12003 1 58 . 1 1 37 37 ILE HD12 H 1 0.890 0.005 . 1 . . . . 44 ILE MD . 12003 1 59 . 1 1 37 37 ILE HD13 H 1 0.890 0.005 . 1 . . . . 44 ILE MD . 12003 1 60 . 1 1 37 37 ILE CD1 C 13 13.38 0.03 . 1 . . . . 44 ILE CD1 . 12003 1 61 . 1 1 40 40 LEU HD11 H 1 0.787 0.005 . 1 . . . . 47 LEU MD1 . 12003 1 62 . 1 1 40 40 LEU HD12 H 1 0.787 0.005 . 1 . . . . 47 LEU MD1 . 12003 1 63 . 1 1 40 40 LEU HD13 H 1 0.787 0.005 . 1 . . . . 47 LEU MD1 . 12003 1 64 . 1 1 40 40 LEU HD21 H 1 0.790 0.005 . 1 . . . . 47 LEU MD2 . 12003 1 65 . 1 1 40 40 LEU HD22 H 1 0.790 0.005 . 1 . . . . 47 LEU MD2 . 12003 1 66 . 1 1 40 40 LEU HD23 H 1 0.790 0.005 . 1 . . . . 47 LEU MD2 . 12003 1 67 . 1 1 40 40 LEU CD1 C 13 24.04 0.03 . 1 . . . . 47 LEU CD1 . 12003 1 68 . 1 1 40 40 LEU CD2 C 13 24.32 0.03 . 1 . . . . 47 LEU CD2 . 12003 1 69 . 1 1 41 41 VAL HG11 H 1 0.951 0.005 . 1 . . . . 48 VAL MG1 . 12003 1 70 . 1 1 41 41 VAL HG12 H 1 0.951 0.005 . 1 . . . . 48 VAL MG1 . 12003 1 71 . 1 1 41 41 VAL HG13 H 1 0.951 0.005 . 1 . . . . 48 VAL MG1 . 12003 1 72 . 1 1 41 41 VAL HG21 H 1 1.105 0.005 . 1 . . . . 48 VAL MG2 . 12003 1 73 . 1 1 41 41 VAL HG22 H 1 1.105 0.005 . 1 . . . . 48 VAL MG2 . 12003 1 74 . 1 1 41 41 VAL HG23 H 1 1.105 0.005 . 1 . . . . 48 VAL MG2 . 12003 1 75 . 1 1 41 41 VAL CG1 C 13 21.01 0.03 . 1 . . . . 48 VAL CG1 . 12003 1 76 . 1 1 41 41 VAL CG2 C 13 22.61 0.03 . 1 . . . . 48 VAL CG2 . 12003 1 77 . 1 1 42 42 MET HE1 H 1 2.19 0.005 . 1 . . . . 49 MET ME . 12003 1 78 . 1 1 42 42 MET HE2 H 1 2.19 0.005 . 1 . . . . 49 MET ME . 12003 1 79 . 1 1 42 42 MET HE3 H 1 2.19 0.005 . 1 . . . . 49 MET ME . 12003 1 80 . 1 1 42 42 MET CE C 13 17.17 0.03 . 1 . . . . 49 MET CE . 12003 1 81 . 1 1 43 43 LEU HD11 H 1 0.766 0.005 . 1 . . . . 50 LEU MD1 . 12003 1 82 . 1 1 43 43 LEU HD12 H 1 0.766 0.005 . 1 . . . . 50 LEU MD1 . 12003 1 83 . 1 1 43 43 LEU HD13 H 1 0.766 0.005 . 1 . . . . 50 LEU MD1 . 12003 1 84 . 1 1 43 43 LEU HD21 H 1 0.690 0.005 . 1 . . . . 50 LEU MD2 . 12003 1 85 . 1 1 43 43 LEU HD22 H 1 0.690 0.005 . 1 . . . . 50 LEU MD2 . 12003 1 86 . 1 1 43 43 LEU HD23 H 1 0.690 0.005 . 1 . . . . 50 LEU MD2 . 12003 1 87 . 1 1 43 43 LEU CD1 C 13 25.96 0.03 . 1 . . . . 50 LEU CD1 . 12003 1 88 . 1 1 43 43 LEU CD2 C 13 22.12 0.03 . 1 . . . . 50 LEU CD2 . 12003 1 89 . 1 1 50 50 LEU HD11 H 1 0.773 0.005 . 1 . . . . 57 LEU MD1 . 12003 1 90 . 1 1 50 50 LEU HD12 H 1 0.773 0.005 . 1 . . . . 57 LEU MD1 . 12003 1 91 . 1 1 50 50 LEU HD13 H 1 0.773 0.005 . 1 . . . . 57 LEU MD1 . 12003 1 92 . 1 1 50 50 LEU HD21 H 1 0.611 0.005 . 1 . . . . 57 LEU MD2 . 12003 1 93 . 1 1 50 50 LEU HD22 H 1 0.611 0.005 . 1 . . . . 57 LEU MD2 . 12003 1 94 . 1 1 50 50 LEU HD23 H 1 0.611 0.005 . 1 . . . . 57 LEU MD2 . 12003 1 95 . 1 1 50 50 LEU CD1 C 13 24.98 0.03 . 1 . . . . 57 LEU CD1 . 12003 1 96 . 1 1 50 50 LEU CD2 C 13 21.37 0.03 . 1 . . . . 57 LEU CD2 . 12003 1 97 . 1 1 53 53 VAL HG11 H 1 0.965 0.005 . 1 . . . . 60 VAL MG1 . 12003 1 98 . 1 1 53 53 VAL HG12 H 1 0.965 0.005 . 1 . . . . 60 VAL MG1 . 12003 1 99 . 1 1 53 53 VAL HG13 H 1 0.965 0.005 . 1 . . . . 60 VAL MG1 . 12003 1 100 . 1 1 53 53 VAL HG21 H 1 1.051 0.005 . 1 . . . . 60 VAL MG2 . 12003 1 101 . 1 1 53 53 VAL HG22 H 1 1.051 0.005 . 1 . . . . 60 VAL MG2 . 12003 1 102 . 1 1 53 53 VAL HG23 H 1 1.051 0.005 . 1 . . . . 60 VAL MG2 . 12003 1 103 . 1 1 53 53 VAL CG1 C 13 22.51 0.03 . 1 . . . . 60 VAL CG1 . 12003 1 104 . 1 1 53 53 VAL CG2 C 13 23.00 0.03 . 1 . . . . 60 VAL CG2 . 12003 1 105 . 1 1 57 57 MET HE1 H 1 1.974 0.005 . 1 . . . . 64 MET ME . 12003 1 106 . 1 1 57 57 MET HE2 H 1 1.974 0.005 . 1 . . . . 64 MET ME . 12003 1 107 . 1 1 57 57 MET HE3 H 1 1.974 0.005 . 1 . . . . 64 MET ME . 12003 1 108 . 1 1 57 57 MET CE C 13 20.02 0.03 . 1 . . . . 64 MET CE . 12003 1 109 . 1 1 60 60 ILE HD11 H 1 0.837 0.005 . 1 . . . . 67 ILE MD . 12003 1 110 . 1 1 60 60 ILE HD12 H 1 0.837 0.005 . 1 . . . . 67 ILE MD . 12003 1 111 . 1 1 60 60 ILE HD13 H 1 0.837 0.005 . 1 . . . . 67 ILE MD . 12003 1 112 . 1 1 60 60 ILE CD1 C 13 14.51 0.03 . 1 . . . . 67 ILE CD1 . 12003 1 113 . 1 1 64 64 MET HE1 H 1 1.370 0.005 . 1 . . . . 71 MET ME . 12003 1 114 . 1 1 64 64 MET HE2 H 1 1.370 0.005 . 1 . . . . 71 MET ME . 12003 1 115 . 1 1 64 64 MET HE3 H 1 1.370 0.005 . 1 . . . . 71 MET ME . 12003 1 116 . 1 1 64 64 MET CE C 13 14.52 0.03 . 1 . . . . 71 MET CE . 12003 1 117 . 1 1 71 71 LEU HD11 H 1 0.983 0.005 . 1 . . . . 78 LEU MD1 . 12003 1 118 . 1 1 71 71 LEU HD12 H 1 0.983 0.005 . 1 . . . . 78 LEU MD1 . 12003 1 119 . 1 1 71 71 LEU HD13 H 1 0.983 0.005 . 1 . . . . 78 LEU MD1 . 12003 1 120 . 1 1 71 71 LEU HD21 H 1 0.914 0.005 . 1 . . . . 78 LEU MD2 . 12003 1 121 . 1 1 71 71 LEU HD22 H 1 0.914 0.005 . 1 . . . . 78 LEU MD2 . 12003 1 122 . 1 1 71 71 LEU HD23 H 1 0.914 0.005 . 1 . . . . 78 LEU MD2 . 12003 1 123 . 1 1 71 71 LEU CD1 C 13 25.76 0.03 . 1 . . . . 78 LEU CD1 . 12003 1 124 . 1 1 71 71 LEU CD2 C 13 25.46 0.03 . 1 . . . . 78 LEU CD2 . 12003 1 125 . 1 1 74 74 LEU HD11 H 1 0.772 0.005 . 1 . . . . 81 LEU MD1 . 12003 1 126 . 1 1 74 74 LEU HD12 H 1 0.772 0.005 . 1 . . . . 81 LEU MD1 . 12003 1 127 . 1 1 74 74 LEU HD13 H 1 0.772 0.005 . 1 . . . . 81 LEU MD1 . 12003 1 128 . 1 1 74 74 LEU HD21 H 1 0.626 0.005 . 1 . . . . 81 LEU MD2 . 12003 1 129 . 1 1 74 74 LEU HD22 H 1 0.626 0.005 . 1 . . . . 81 LEU MD2 . 12003 1 130 . 1 1 74 74 LEU HD23 H 1 0.626 0.005 . 1 . . . . 81 LEU MD2 . 12003 1 131 . 1 1 74 74 LEU CD1 C 13 25.38 0.03 . 1 . . . . 81 LEU CD1 . 12003 1 132 . 1 1 74 74 LEU CD2 C 13 23.14 0.03 . 1 . . . . 81 LEU CD2 . 12003 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 12003 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.03 _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 2 '2D 1H-13C HMQC' 2 $sample_2 isotropic 12003 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 9 9 MET HE1 H 1 2.038 0.005 . 1 . . . . 146 MET ME . 12003 2 2 . 2 2 9 9 MET HE2 H 1 2.038 0.005 . 1 . . . . 146 MET ME . 12003 2 3 . 2 2 9 9 MET HE3 H 1 2.038 0.005 . 1 . . . . 146 MET ME . 12003 2 4 . 2 2 9 9 MET CE C 13 17.09 0.03 . 1 . . . . 146 MET CE . 12003 2 5 . 2 2 13 13 LEU HD11 H 1 0.860 0.005 . 1 . . . . 150 LEU MD1 . 12003 2 6 . 2 2 13 13 LEU HD12 H 1 0.860 0.005 . 1 . . . . 150 LEU MD1 . 12003 2 7 . 2 2 13 13 LEU HD13 H 1 0.860 0.005 . 1 . . . . 150 LEU MD1 . 12003 2 8 . 2 2 13 13 LEU HD21 H 1 0.773 0.005 . 1 . . . . 150 LEU MD2 . 12003 2 9 . 2 2 13 13 LEU HD22 H 1 0.773 0.005 . 1 . . . . 150 LEU MD2 . 12003 2 10 . 2 2 13 13 LEU HD23 H 1 0.773 0.005 . 1 . . . . 150 LEU MD2 . 12003 2 11 . 2 2 13 13 LEU CD1 C 13 25.41 0.03 . 1 . . . . 150 LEU CD1 . 12003 2 12 . 2 2 13 13 LEU CD2 C 13 22.98 0.03 . 1 . . . . 150 LEU CD2 . 12003 2 13 . 2 2 16 16 VAL HG11 H 1 0.821 0.005 . 1 . . . . 153 VAL MG1 . 12003 2 14 . 2 2 16 16 VAL HG12 H 1 0.821 0.005 . 1 . . . . 153 VAL MG1 . 12003 2 15 . 2 2 16 16 VAL HG13 H 1 0.821 0.005 . 1 . . . . 153 VAL MG1 . 12003 2 16 . 2 2 16 16 VAL HG21 H 1 1.001 0.005 . 1 . . . . 153 VAL MG2 . 12003 2 17 . 2 2 16 16 VAL HG22 H 1 1.001 0.005 . 1 . . . . 153 VAL MG2 . 12003 2 18 . 2 2 16 16 VAL HG23 H 1 1.001 0.005 . 1 . . . . 153 VAL MG2 . 12003 2 19 . 2 2 16 16 VAL CG1 C 13 21.37 0.03 . 1 . . . . 153 VAL CG1 . 12003 2 20 . 2 2 16 16 VAL CG2 C 13 23.94 0.03 . 1 . . . . 153 VAL CG2 . 12003 2 21 . 2 2 19 19 ILE HD11 H 1 0.804 0.005 . 1 . . . . 156 ILE MD . 12003 2 22 . 2 2 19 19 ILE HD12 H 1 0.804 0.005 . 1 . . . . 156 ILE MD . 12003 2 23 . 2 2 19 19 ILE HD13 H 1 0.804 0.005 . 1 . . . . 156 ILE MD . 12003 2 24 . 2 2 19 19 ILE CD1 C 13 13.57 0.03 . 1 . . . . 156 ILE CD1 . 12003 2 25 . 2 2 20 20 ILE HD11 H 1 0.673 0.005 . 1 . . . . 157 ILE MD . 12003 2 26 . 2 2 20 20 ILE HD12 H 1 0.673 0.005 . 1 . . . . 157 ILE MD . 12003 2 27 . 2 2 20 20 ILE HD13 H 1 0.673 0.005 . 1 . . . . 157 ILE MD . 12003 2 28 . 2 2 20 20 ILE CD1 C 13 11.96 0.03 . 1 . . . . 157 ILE CD1 . 12003 2 29 . 2 2 23 23 LEU HD11 H 1 0.719 0.005 . 1 . . . . 160 LEU MD1 . 12003 2 30 . 2 2 23 23 LEU HD12 H 1 0.719 0.005 . 1 . . . . 160 LEU MD1 . 12003 2 31 . 2 2 23 23 LEU HD13 H 1 0.719 0.005 . 1 . . . . 160 LEU MD1 . 12003 2 32 . 2 2 23 23 LEU HD21 H 1 0.192 0.005 . 1 . . . . 160 LEU MD2 . 12003 2 33 . 2 2 23 23 LEU HD22 H 1 0.192 0.005 . 1 . . . . 160 LEU MD2 . 12003 2 34 . 2 2 23 23 LEU HD23 H 1 0.192 0.005 . 1 . . . . 160 LEU MD2 . 12003 2 35 . 2 2 23 23 LEU CD1 C 13 25.60 0.03 . 1 . . . . 160 LEU CD1 . 12003 2 36 . 2 2 23 23 LEU CD2 C 13 20.05 0.03 . 1 . . . . 160 LEU CD2 . 12003 2 37 . 2 2 26 26 MET HE1 H 1 2.139 0.005 . 1 . . . . 163 MET ME . 12003 2 38 . 2 2 26 26 MET HE2 H 1 2.139 0.005 . 1 . . . . 163 MET ME . 12003 2 39 . 2 2 26 26 MET HE3 H 1 2.139 0.005 . 1 . . . . 163 MET ME . 12003 2 40 . 2 2 26 26 MET CE C 13 17.97 0.03 . 1 . . . . 163 MET CE . 12003 2 41 . 2 2 28 28 LEU HD11 H 1 0.849 0.005 . 1 . . . . 165 LEU MD1 . 12003 2 42 . 2 2 28 28 LEU HD12 H 1 0.849 0.005 . 1 . . . . 165 LEU MD1 . 12003 2 43 . 2 2 28 28 LEU HD13 H 1 0.849 0.005 . 1 . . . . 165 LEU MD1 . 12003 2 44 . 2 2 28 28 LEU HD21 H 1 0.908 0.005 . 1 . . . . 165 LEU MD2 . 12003 2 45 . 2 2 28 28 LEU HD22 H 1 0.908 0.005 . 1 . . . . 165 LEU MD2 . 12003 2 46 . 2 2 28 28 LEU HD23 H 1 0.908 0.005 . 1 . . . . 165 LEU MD2 . 12003 2 47 . 2 2 28 28 LEU CD1 C 13 25.49 0.03 . 1 . . . . 165 LEU CD1 . 12003 2 48 . 2 2 28 28 LEU CD2 C 13 22.76 0.03 . 1 . . . . 165 LEU CD2 . 12003 2 49 . 2 2 30 30 MET HE1 H 1 2.137 0.005 . 1 . . . . 167 MET ME . 12003 2 50 . 2 2 30 30 MET HE2 H 1 2.137 0.005 . 1 . . . . 167 MET ME . 12003 2 51 . 2 2 30 30 MET HE3 H 1 2.137 0.005 . 1 . . . . 167 MET ME . 12003 2 52 . 2 2 30 30 MET CE C 13 16.84 0.03 . 1 . . . . 167 MET CE . 12003 2 53 . 2 2 34 34 ILE HD11 H 1 0.639 0.005 . 1 . . . . 171 ILE MD . 12003 2 54 . 2 2 34 34 ILE HD12 H 1 0.639 0.005 . 1 . . . . 171 ILE MD . 12003 2 55 . 2 2 34 34 ILE HD13 H 1 0.639 0.005 . 1 . . . . 171 ILE MD . 12003 2 56 . 2 2 34 34 ILE CD1 C 13 13.78 0.03 . 1 . . . . 171 ILE CD1 . 12003 2 57 . 2 2 41 41 ILE HD11 H 1 0.908 0.005 . 1 . . . . 178 ILE MD . 12003 2 58 . 2 2 41 41 ILE HD12 H 1 0.908 0.005 . 1 . . . . 178 ILE MD . 12003 2 59 . 2 2 41 41 ILE HD13 H 1 0.908 0.005 . 1 . . . . 178 ILE MD . 12003 2 60 . 2 2 41 41 ILE CD1 C 13 14.33 0.03 . 1 . . . . 178 ILE CD1 . 12003 2 61 . 2 2 44 44 ILE HD11 H 1 0.864 0.005 . 1 . . . . 181 ILE MD . 12003 2 62 . 2 2 44 44 ILE HD12 H 1 0.864 0.005 . 1 . . . . 181 ILE MD . 12003 2 63 . 2 2 44 44 ILE HD13 H 1 0.864 0.005 . 1 . . . . 181 ILE MD . 12003 2 64 . 2 2 44 44 ILE CD1 C 13 15.18 0.03 . 1 . . . . 181 ILE CD1 . 12003 2 65 . 2 2 45 45 MET HE1 H 1 2.137 0.005 . 1 . . . . 182 MET ME . 12003 2 66 . 2 2 45 45 MET HE2 H 1 2.137 0.005 . 1 . . . . 182 MET ME . 12003 2 67 . 2 2 45 45 MET HE3 H 1 2.137 0.005 . 1 . . . . 182 MET ME . 12003 2 68 . 2 2 45 45 MET CE C 13 17.17 0.03 . 1 . . . . 182 MET CE . 12003 2 69 . 2 2 55 55 ILE HD11 H 1 0.716 0.005 . 1 . . . . 192 ILE MD . 12003 2 70 . 2 2 55 55 ILE HD12 H 1 0.716 0.005 . 1 . . . . 192 ILE MD . 12003 2 71 . 2 2 55 55 ILE HD13 H 1 0.716 0.005 . 1 . . . . 192 ILE MD . 12003 2 72 . 2 2 55 55 ILE CD1 C 13 13.87 0.03 . 1 . . . . 192 ILE CD1 . 12003 2 73 . 2 2 65 65 MET HE1 H 1 1.866 0.005 . 1 . . . . 202 MET ME . 12003 2 74 . 2 2 65 65 MET HE2 H 1 1.866 0.005 . 1 . . . . 202 MET ME . 12003 2 75 . 2 2 65 65 MET HE3 H 1 1.866 0.005 . 1 . . . . 202 MET ME . 12003 2 76 . 2 2 65 65 MET CE C 13 16.74 0.03 . 1 . . . . 202 MET CE . 12003 2 77 . 2 2 66 66 LEU HD11 H 1 0.930 0.005 . 1 . . . . 203 LEU MD1 . 12003 2 78 . 2 2 66 66 LEU HD12 H 1 0.930 0.005 . 1 . . . . 203 LEU MD1 . 12003 2 79 . 2 2 66 66 LEU HD13 H 1 0.930 0.005 . 1 . . . . 203 LEU MD1 . 12003 2 80 . 2 2 66 66 LEU HD21 H 1 0.817 0.005 . 1 . . . . 203 LEU MD2 . 12003 2 81 . 2 2 66 66 LEU HD22 H 1 0.817 0.005 . 1 . . . . 203 LEU MD2 . 12003 2 82 . 2 2 66 66 LEU HD23 H 1 0.817 0.005 . 1 . . . . 203 LEU MD2 . 12003 2 83 . 2 2 66 66 LEU CD1 C 13 25.71 0.03 . 1 . . . . 203 LEU CD1 . 12003 2 84 . 2 2 66 66 LEU CD2 C 13 23.31 0.03 . 1 . . . . 203 LEU CD2 . 12003 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 12003 _Assigned_chem_shift_list.ID 3 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.03 _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 3 '2D 1H-13C HMQC' 3 $sample_3 isotropic 12003 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 3 3 6 6 LEU HD11 H 1 0.941 0.005 . 1 . . . . 32 LEU MD1 . 12003 3 2 . 3 3 6 6 LEU HD12 H 1 0.941 0.005 . 1 . . . . 32 LEU MD1 . 12003 3 3 . 3 3 6 6 LEU HD13 H 1 0.941 0.005 . 1 . . . . 32 LEU MD1 . 12003 3 4 . 3 3 6 6 LEU HD21 H 1 0.919 0.005 . 1 . . . . 32 LEU MD2 . 12003 3 5 . 3 3 6 6 LEU HD22 H 1 0.919 0.005 . 1 . . . . 32 LEU MD2 . 12003 3 6 . 3 3 6 6 LEU HD23 H 1 0.919 0.005 . 1 . . . . 32 LEU MD2 . 12003 3 7 . 3 3 6 6 LEU CD1 C 13 25.95 0.03 . 1 . . . . 32 LEU CD1 . 12003 3 8 . 3 3 6 6 LEU CD2 C 13 25.25 0.03 . 1 . . . . 32 LEU CD2 . 12003 3 9 . 3 3 13 13 VAL HG11 H 1 0.897 0.005 . 5 . . . . 39 VAL MG1 . 12003 3 10 . 3 3 13 13 VAL HG12 H 1 0.897 0.005 . 5 . . . . 39 VAL MG1 . 12003 3 11 . 3 3 13 13 VAL HG13 H 1 0.897 0.005 . 5 . . . . 39 VAL MG1 . 12003 3 12 . 3 3 13 13 VAL HG21 H 1 1.011 0.005 . 5 . . . . 39 VAL MG2 . 12003 3 13 . 3 3 13 13 VAL HG22 H 1 1.011 0.005 . 5 . . . . 39 VAL MG2 . 12003 3 14 . 3 3 13 13 VAL HG23 H 1 1.011 0.005 . 5 . . . . 39 VAL MG2 . 12003 3 15 . 3 3 13 13 VAL CG1 C 13 21.91 0.03 . 1 . . . . 39 VAL CG1 . 12003 3 16 . 3 3 13 13 VAL CG2 C 13 24.23 0.03 . 1 . . . . 39 VAL CG2 . 12003 3 17 . 3 3 16 16 VAL HG11 H 1 1.156 0.005 . 1 . . . . 42 VAL MG1 . 12003 3 18 . 3 3 16 16 VAL HG12 H 1 1.156 0.005 . 1 . . . . 42 VAL MG1 . 12003 3 19 . 3 3 16 16 VAL HG13 H 1 1.156 0.005 . 1 . . . . 42 VAL MG1 . 12003 3 20 . 3 3 16 16 VAL HG21 H 1 1.188 0.005 . 1 . . . . 42 VAL MG2 . 12003 3 21 . 3 3 16 16 VAL HG22 H 1 1.188 0.005 . 1 . . . . 42 VAL MG2 . 12003 3 22 . 3 3 16 16 VAL HG23 H 1 1.188 0.005 . 1 . . . . 42 VAL MG2 . 12003 3 23 . 3 3 16 16 VAL CG1 C 13 24.22 0.03 . 1 . . . . 42 VAL CG1 . 12003 3 24 . 3 3 16 16 VAL CG2 C 13 23.39 0.03 . 1 . . . . 42 VAL CG2 . 12003 3 25 . 3 3 17 17 VAL HG11 H 1 0.902 0.005 . 5 . . . . 43 VAL MG1 . 12003 3 26 . 3 3 17 17 VAL HG12 H 1 0.902 0.005 . 5 . . . . 43 VAL MG1 . 12003 3 27 . 3 3 17 17 VAL HG13 H 1 0.902 0.005 . 5 . . . . 43 VAL MG1 . 12003 3 28 . 3 3 17 17 VAL HG21 H 1 1.092 0.005 . 5 . . . . 43 VAL MG2 . 12003 3 29 . 3 3 17 17 VAL HG22 H 1 1.092 0.005 . 5 . . . . 43 VAL MG2 . 12003 3 30 . 3 3 17 17 VAL HG23 H 1 1.092 0.005 . 5 . . . . 43 VAL MG2 . 12003 3 31 . 3 3 17 17 VAL CG1 C 13 21.06 0.03 . 1 . . . . 43 VAL CG1 . 12003 3 32 . 3 3 17 17 VAL CG2 C 13 24.34 0.03 . 1 . . . . 43 VAL CG2 . 12003 3 33 . 3 3 19 19 ILE HD11 H 1 0.876 0.005 . 1 . . . . 45 ILE MD . 12003 3 34 . 3 3 19 19 ILE HD12 H 1 0.876 0.005 . 1 . . . . 45 ILE MD . 12003 3 35 . 3 3 19 19 ILE HD13 H 1 0.876 0.005 . 1 . . . . 45 ILE MD . 12003 3 36 . 3 3 19 19 ILE CD1 C 13 14.30 0.03 . 1 . . . . 45 ILE CD1 . 12003 3 37 . 3 3 20 20 MET HE1 H 1 1.030 0.005 . 1 . . . . 46 MET ME . 12003 3 38 . 3 3 20 20 MET HE2 H 1 1.030 0.005 . 1 . . . . 46 MET ME . 12003 3 39 . 3 3 20 20 MET HE3 H 1 1.030 0.005 . 1 . . . . 46 MET ME . 12003 3 40 . 3 3 20 20 MET CE C 13 14.87 0.03 . 1 . . . . 46 MET CE . 12003 3 41 . 3 3 22 22 VAL HG11 H 1 1.028 0.005 . 1 . . . . 48 VAL MG1 . 12003 3 42 . 3 3 22 22 VAL HG12 H 1 1.028 0.005 . 1 . . . . 48 VAL MG1 . 12003 3 43 . 3 3 22 22 VAL HG13 H 1 1.028 0.005 . 1 . . . . 48 VAL MG1 . 12003 3 44 . 3 3 22 22 VAL HG21 H 1 1.105 0.005 . 1 . . . . 48 VAL MG2 . 12003 3 45 . 3 3 22 22 VAL HG22 H 1 1.105 0.005 . 1 . . . . 48 VAL MG2 . 12003 3 46 . 3 3 22 22 VAL HG23 H 1 1.105 0.005 . 1 . . . . 48 VAL MG2 . 12003 3 47 . 3 3 22 22 VAL CG1 C 13 21.60 0.03 . 1 . . . . 48 VAL CG1 . 12003 3 48 . 3 3 22 22 VAL CG2 C 13 22.44 0.03 . 1 . . . . 48 VAL CG2 . 12003 3 49 . 3 3 24 24 VAL HG11 H 1 0.902 0.005 . 1 . . . . 50 VAL MG1 . 12003 3 50 . 3 3 24 24 VAL HG12 H 1 0.902 0.005 . 1 . . . . 50 VAL MG1 . 12003 3 51 . 3 3 24 24 VAL HG13 H 1 0.902 0.005 . 1 . . . . 50 VAL MG1 . 12003 3 52 . 3 3 24 24 VAL HG21 H 1 1.003 0.005 . 5 . . . . 50 VAL MG2 . 12003 3 53 . 3 3 24 24 VAL HG22 H 1 1.003 0.005 . 5 . . . . 50 VAL MG2 . 12003 3 54 . 3 3 24 24 VAL HG23 H 1 1.003 0.005 . 5 . . . . 50 VAL MG2 . 12003 3 55 . 3 3 24 24 VAL CG1 C 13 21.06 0.03 . 1 . . . . 50 VAL CG1 . 12003 3 56 . 3 3 24 24 VAL CG2 C 13 22.54 0.03 . 1 . . . . 50 VAL CG2 . 12003 3 57 . 3 3 27 27 VAL HG11 H 1 1.284 0.005 . 1 . . . . 53 VAL MG1 . 12003 3 58 . 3 3 27 27 VAL HG12 H 1 1.284 0.005 . 1 . . . . 53 VAL MG1 . 12003 3 59 . 3 3 27 27 VAL HG13 H 1 1.284 0.005 . 1 . . . . 53 VAL MG1 . 12003 3 60 . 3 3 27 27 VAL HG21 H 1 1.193 0.005 . 1 . . . . 53 VAL MG2 . 12003 3 61 . 3 3 27 27 VAL HG22 H 1 1.193 0.005 . 1 . . . . 53 VAL MG2 . 12003 3 62 . 3 3 27 27 VAL HG23 H 1 1.193 0.005 . 1 . . . . 53 VAL MG2 . 12003 3 63 . 3 3 27 27 VAL CG1 C 13 22.19 0.03 . 1 . . . . 53 VAL CG1 . 12003 3 64 . 3 3 27 27 VAL CG2 C 13 25.72 0.03 . 1 . . . . 53 VAL CG2 . 12003 3 65 . 3 3 28 28 LEU HD11 H 1 0.876 0.005 . 1 . . . . 54 LEU MD1 . 12003 3 66 . 3 3 28 28 LEU HD12 H 1 0.876 0.005 . 1 . . . . 54 LEU MD1 . 12003 3 67 . 3 3 28 28 LEU HD13 H 1 0.876 0.005 . 1 . . . . 54 LEU MD1 . 12003 3 68 . 3 3 28 28 LEU HD21 H 1 0.867 0.005 . 1 . . . . 54 LEU MD2 . 12003 3 69 . 3 3 28 28 LEU HD22 H 1 0.867 0.005 . 1 . . . . 54 LEU MD2 . 12003 3 70 . 3 3 28 28 LEU HD23 H 1 0.867 0.005 . 1 . . . . 54 LEU MD2 . 12003 3 71 . 3 3 28 28 LEU CD1 C 13 25.14 0.03 . 1 . . . . 54 LEU CD1 . 12003 3 72 . 3 3 28 28 LEU CD2 C 13 22.25 0.03 . 1 . . . . 54 LEU CD2 . 12003 3 73 . 3 3 34 34 LEU HD11 H 1 0.892 0.005 . 1 . . . . 60 LEU MD1 . 12003 3 74 . 3 3 34 34 LEU HD12 H 1 0.892 0.005 . 1 . . . . 60 LEU MD1 . 12003 3 75 . 3 3 34 34 LEU HD13 H 1 0.892 0.005 . 1 . . . . 60 LEU MD1 . 12003 3 76 . 3 3 34 34 LEU HD21 H 1 0.746 0.005 . 1 . . . . 60 LEU MD2 . 12003 3 77 . 3 3 34 34 LEU HD22 H 1 0.746 0.005 . 1 . . . . 60 LEU MD2 . 12003 3 78 . 3 3 34 34 LEU HD23 H 1 0.746 0.005 . 1 . . . . 60 LEU MD2 . 12003 3 79 . 3 3 34 34 LEU CD1 C 13 27.13 0.03 . 1 . . . . 60 LEU CD1 . 12003 3 80 . 3 3 34 34 LEU CD2 C 13 22.83 0.03 . 1 . . . . 60 LEU CD2 . 12003 3 81 . 3 3 37 37 LEU HD11 H 1 0.900 0.005 . 1 . . . . 63 LEU MD1 . 12003 3 82 . 3 3 37 37 LEU HD12 H 1 0.900 0.005 . 1 . . . . 63 LEU MD1 . 12003 3 83 . 3 3 37 37 LEU HD13 H 1 0.900 0.005 . 1 . . . . 63 LEU MD1 . 12003 3 84 . 3 3 37 37 LEU HD21 H 1 0.925 0.005 . 1 . . . . 63 LEU MD2 . 12003 3 85 . 3 3 37 37 LEU HD22 H 1 0.925 0.005 . 1 . . . . 63 LEU MD2 . 12003 3 86 . 3 3 37 37 LEU HD23 H 1 0.925 0.005 . 1 . . . . 63 LEU MD2 . 12003 3 87 . 3 3 37 37 LEU CD1 C 13 22.03 0.03 . 1 . . . . 63 LEU CD1 . 12003 3 88 . 3 3 37 37 LEU CD2 C 13 26.22 0.03 . 1 . . . . 63 LEU CD2 . 12003 3 89 . 3 3 44 44 LEU HD11 H 1 0.947 0.005 . 1 . . . . 70 LEU MD1 . 12003 3 90 . 3 3 44 44 LEU HD12 H 1 0.947 0.005 . 1 . . . . 70 LEU MD1 . 12003 3 91 . 3 3 44 44 LEU HD13 H 1 0.947 0.005 . 1 . . . . 70 LEU MD1 . 12003 3 92 . 3 3 44 44 LEU HD21 H 1 0.925 0.005 . 1 . . . . 70 LEU MD2 . 12003 3 93 . 3 3 44 44 LEU HD22 H 1 0.925 0.005 . 1 . . . . 70 LEU MD2 . 12003 3 94 . 3 3 44 44 LEU HD23 H 1 0.925 0.005 . 1 . . . . 70 LEU MD2 . 12003 3 95 . 3 3 44 44 LEU CD1 C 13 24.79 0.03 . 1 . . . . 70 LEU CD1 . 12003 3 96 . 3 3 44 44 LEU CD2 C 13 26.22 0.03 . 1 . . . . 70 LEU CD2 . 12003 3 97 . 3 3 58 58 LEU HD11 H 1 0.880 0.005 . 1 . . . . 84 LEU MD1 . 12003 3 98 . 3 3 58 58 LEU HD12 H 1 0.880 0.005 . 1 . . . . 84 LEU MD1 . 12003 3 99 . 3 3 58 58 LEU HD13 H 1 0.880 0.005 . 1 . . . . 84 LEU MD1 . 12003 3 100 . 3 3 58 58 LEU HD21 H 1 0.934 0.005 . 1 . . . . 84 LEU MD2 . 12003 3 101 . 3 3 58 58 LEU HD22 H 1 0.934 0.005 . 1 . . . . 84 LEU MD2 . 12003 3 102 . 3 3 58 58 LEU HD23 H 1 0.934 0.005 . 1 . . . . 84 LEU MD2 . 12003 3 103 . 3 3 58 58 LEU CD1 C 13 25.40 0.03 . 1 . . . . 84 LEU CD1 . 12003 3 104 . 3 3 58 58 LEU CD2 C 13 24.50 0.03 . 1 . . . . 84 LEU CD2 . 12003 3 105 . 3 3 67 67 LEU HD11 H 1 0.875 0.005 . 1 . . . . 93 LEU MD1 . 12003 3 106 . 3 3 67 67 LEU HD12 H 1 0.875 0.005 . 1 . . . . 93 LEU MD1 . 12003 3 107 . 3 3 67 67 LEU HD13 H 1 0.875 0.005 . 1 . . . . 93 LEU MD1 . 12003 3 108 . 3 3 67 67 LEU HD21 H 1 0.834 0.005 . 1 . . . . 93 LEU MD2 . 12003 3 109 . 3 3 67 67 LEU HD22 H 1 0.834 0.005 . 1 . . . . 93 LEU MD2 . 12003 3 110 . 3 3 67 67 LEU HD23 H 1 0.834 0.005 . 1 . . . . 93 LEU MD2 . 12003 3 111 . 3 3 67 67 LEU CD1 C 13 25.14 0.03 . 1 . . . . 93 LEU CD1 . 12003 3 112 . 3 3 67 67 LEU CD2 C 13 23.39 0.03 . 1 . . . . 93 LEU CD2 . 12003 3 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 9 12003 3 1 25 12003 3 2 10 12003 3 2 26 12003 3 3 11 12003 3 3 27 12003 3 4 12 12003 3 4 29 12003 3 4 52 12003 3 5 13 12003 3 5 30 12003 3 5 53 12003 3 6 14 12003 3 6 31 12003 3 6 54 12003 3 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_4 _Assigned_chem_shift_list.Entry_ID 12003 _Assigned_chem_shift_list.ID 4 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.03 _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 4 '2D 1H-13C HMQC' 4 $sample_4 isotropic 12003 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 4 4 4 4 LEU HD11 H 1 0.890 0.005 . 1 . . . . 192 LEU MD1 . 12003 4 2 . 4 4 4 4 LEU HD12 H 1 0.890 0.005 . 1 . . . . 192 LEU MD1 . 12003 4 3 . 4 4 4 4 LEU HD13 H 1 0.890 0.005 . 1 . . . . 192 LEU MD1 . 12003 4 4 . 4 4 4 4 LEU HD21 H 1 0.891 0.005 . 1 . . . . 192 LEU MD2 . 12003 4 5 . 4 4 4 4 LEU HD22 H 1 0.891 0.005 . 1 . . . . 192 LEU MD2 . 12003 4 6 . 4 4 4 4 LEU HD23 H 1 0.891 0.005 . 1 . . . . 192 LEU MD2 . 12003 4 7 . 4 4 4 4 LEU CD1 C 13 23.94 0.03 . 1 . . . . 192 LEU CD1 . 12003 4 8 . 4 4 4 4 LEU CD2 C 13 24.62 0.03 . 1 . . . . 192 LEU CD2 . 12003 4 9 . 4 4 7 7 ILE HD11 H 1 0.890 0.005 . 1 . . . . 195 ILE MD . 12003 4 10 . 4 4 7 7 ILE HD12 H 1 0.890 0.005 . 1 . . . . 195 ILE MD . 12003 4 11 . 4 4 7 7 ILE HD13 H 1 0.890 0.005 . 1 . . . . 195 ILE MD . 12003 4 12 . 4 4 7 7 ILE CD1 C 13 13.15 0.03 . 1 . . . . 195 ILE CD1 . 12003 4 13 . 4 4 14 14 ILE HD11 H 1 0.866 0.005 . 1 . . . . 202 ILE MD . 12003 4 14 . 4 4 14 14 ILE HD12 H 1 0.866 0.005 . 1 . . . . 202 ILE MD . 12003 4 15 . 4 4 14 14 ILE HD13 H 1 0.866 0.005 . 1 . . . . 202 ILE MD . 12003 4 16 . 4 4 14 14 ILE CD1 C 13 13.21 0.03 . 1 . . . . 202 ILE CD1 . 12003 4 17 . 4 4 15 15 ILE HD11 H 1 0.624 0.005 . 1 . . . . 203 ILE MD . 12003 4 18 . 4 4 15 15 ILE HD12 H 1 0.624 0.005 . 1 . . . . 203 ILE MD . 12003 4 19 . 4 4 15 15 ILE HD13 H 1 0.624 0.005 . 1 . . . . 203 ILE MD . 12003 4 20 . 4 4 15 15 ILE CD1 C 13 9.28 0.03 . 1 . . . . 203 ILE CD1 . 12003 4 21 . 4 4 17 17 LEU HD11 H 1 0.801 0.005 . 1 . . . . 205 LEU MD1 . 12003 4 22 . 4 4 17 17 LEU HD12 H 1 0.801 0.005 . 1 . . . . 205 LEU MD1 . 12003 4 23 . 4 4 17 17 LEU HD13 H 1 0.801 0.005 . 1 . . . . 205 LEU MD1 . 12003 4 24 . 4 4 17 17 LEU HD21 H 1 0.799 0.005 . 1 . . . . 205 LEU MD2 . 12003 4 25 . 4 4 17 17 LEU HD22 H 1 0.799 0.005 . 1 . . . . 205 LEU MD2 . 12003 4 26 . 4 4 17 17 LEU HD23 H 1 0.799 0.005 . 1 . . . . 205 LEU MD2 . 12003 4 27 . 4 4 17 17 LEU CD1 C 13 23.26 0.03 . 1 . . . . 205 LEU CD1 . 12003 4 28 . 4 4 17 17 LEU CD2 C 13 26.61 0.03 . 1 . . . . 205 LEU CD2 . 12003 4 29 . 4 4 21 21 ILE HD11 H 1 0.730 0.005 . 1 . . . . 209 ILE MD . 12003 4 30 . 4 4 21 21 ILE HD12 H 1 0.730 0.005 . 1 . . . . 209 ILE MD . 12003 4 31 . 4 4 21 21 ILE HD13 H 1 0.730 0.005 . 1 . . . . 209 ILE MD . 12003 4 32 . 4 4 21 21 ILE CD1 C 13 13.86 0.03 . 1 . . . . 209 ILE CD1 . 12003 4 33 . 4 4 24 24 LEU HD11 H 1 1.143 0.005 . 1 . . . . 212 LEU MD1 . 12003 4 34 . 4 4 24 24 LEU HD12 H 1 1.143 0.005 . 1 . . . . 212 LEU MD1 . 12003 4 35 . 4 4 24 24 LEU HD13 H 1 1.143 0.005 . 1 . . . . 212 LEU MD1 . 12003 4 36 . 4 4 24 24 LEU HD21 H 1 1.064 0.005 . 1 . . . . 212 LEU MD2 . 12003 4 37 . 4 4 24 24 LEU HD22 H 1 1.064 0.005 . 1 . . . . 212 LEU MD2 . 12003 4 38 . 4 4 24 24 LEU HD23 H 1 1.064 0.005 . 1 . . . . 212 LEU MD2 . 12003 4 39 . 4 4 24 24 LEU CD1 C 13 23.99 0.03 . 1 . . . . 212 LEU CD1 . 12003 4 40 . 4 4 24 24 LEU CD2 C 13 26.31 0.03 . 1 . . . . 212 LEU CD2 . 12003 4 41 . 4 4 27 27 MET HE1 H 1 2.133 0.005 . 1 . . . . 215 MET ME . 12003 4 42 . 4 4 27 27 MET HE2 H 1 2.133 0.005 . 1 . . . . 215 MET ME . 12003 4 43 . 4 4 27 27 MET HE3 H 1 2.133 0.005 . 1 . . . . 215 MET ME . 12003 4 44 . 4 4 27 27 MET CE C 13 18.21 0.03 . 1 . . . . 215 MET CE . 12003 4 45 . 4 4 29 29 MET HE1 H 1 1.928 0.005 . 1 . . . . 217 MET ME . 12003 4 46 . 4 4 29 29 MET HE2 H 1 1.928 0.005 . 1 . . . . 217 MET ME . 12003 4 47 . 4 4 29 29 MET HE3 H 1 1.928 0.005 . 1 . . . . 217 MET ME . 12003 4 48 . 4 4 29 29 MET CE C 13 16.96 0.03 . 1 . . . . 217 MET CE . 12003 4 49 . 4 4 31 31 MET HE1 H 1 1.805 0.005 . 1 . . . . 219 MET ME . 12003 4 50 . 4 4 31 31 MET HE2 H 1 1.805 0.005 . 1 . . . . 219 MET ME . 12003 4 51 . 4 4 31 31 MET HE3 H 1 1.805 0.005 . 1 . . . . 219 MET ME . 12003 4 52 . 4 4 31 31 MET CE C 13 17.31 0.03 . 1 . . . . 219 MET CE . 12003 4 53 . 4 4 33 33 MET HE1 H 1 2.117 0.005 . 1 . . . . 221 MET ME . 12003 4 54 . 4 4 33 33 MET HE2 H 1 2.117 0.005 . 1 . . . . 221 MET ME . 12003 4 55 . 4 4 33 33 MET HE3 H 1 2.117 0.005 . 1 . . . . 221 MET ME . 12003 4 56 . 4 4 33 33 MET CE C 13 16.93 0.03 . 1 . . . . 221 MET CE . 12003 4 57 . 4 4 34 34 LEU HD11 H 1 0.807 0.005 . 1 . . . . 222 LEU MD1 . 12003 4 58 . 4 4 34 34 LEU HD12 H 1 0.807 0.005 . 1 . . . . 222 LEU MD1 . 12003 4 59 . 4 4 34 34 LEU HD13 H 1 0.807 0.005 . 1 . . . . 222 LEU MD1 . 12003 4 60 . 4 4 34 34 LEU HD21 H 1 0.859 0.005 . 1 . . . . 222 LEU MD2 . 12003 4 61 . 4 4 34 34 LEU HD22 H 1 0.859 0.005 . 1 . . . . 222 LEU MD2 . 12003 4 62 . 4 4 34 34 LEU HD23 H 1 0.859 0.005 . 1 . . . . 222 LEU MD2 . 12003 4 63 . 4 4 34 34 LEU CD1 C 13 24.95 0.03 . 1 . . . . 222 LEU CD1 . 12003 4 64 . 4 4 34 34 LEU CD2 C 13 23.41 0.03 . 1 . . . . 222 LEU CD2 . 12003 4 65 . 4 4 35 35 VAL HG11 H 1 1.048 0.005 . 1 . . . . 223 VAL MG1 . 12003 4 66 . 4 4 35 35 VAL HG12 H 1 1.048 0.005 . 1 . . . . 223 VAL MG1 . 12003 4 67 . 4 4 35 35 VAL HG13 H 1 1.048 0.005 . 1 . . . . 223 VAL MG1 . 12003 4 68 . 4 4 35 35 VAL HG21 H 1 0.993 0.005 . 1 . . . . 223 VAL MG2 . 12003 4 69 . 4 4 35 35 VAL HG22 H 1 0.993 0.005 . 1 . . . . 223 VAL MG2 . 12003 4 70 . 4 4 35 35 VAL HG23 H 1 0.993 0.005 . 1 . . . . 223 VAL MG2 . 12003 4 71 . 4 4 35 35 VAL CG1 C 13 21.88 0.03 . 1 . . . . 223 VAL CG1 . 12003 4 72 . 4 4 35 35 VAL CG2 C 13 24.40 0.03 . 1 . . . . 223 VAL CG2 . 12003 4 73 . 4 4 41 41 MET HE1 H 1 2.201 0.005 . 1 . . . . 229 MET ME . 12003 4 74 . 4 4 41 41 MET HE2 H 1 2.201 0.005 . 1 . . . . 229 MET ME . 12003 4 75 . 4 4 41 41 MET HE3 H 1 2.201 0.005 . 1 . . . . 229 MET ME . 12003 4 76 . 4 4 41 41 MET CE C 13 17.46 0.03 . 1 . . . . 229 MET CE . 12003 4 77 . 4 4 42 42 ILE HD11 H 1 0.797 0.005 . 1 . . . . 230 ILE MD . 12003 4 78 . 4 4 42 42 ILE HD12 H 1 0.797 0.005 . 1 . . . . 230 ILE MD . 12003 4 79 . 4 4 42 42 ILE HD13 H 1 0.797 0.005 . 1 . . . . 230 ILE MD . 12003 4 80 . 4 4 42 42 ILE CD1 C 13 13.50 0.03 . 1 . . . . 230 ILE CD1 . 12003 4 81 . 4 4 45 45 ILE HD11 H 1 0.826 0.005 . 1 . . . . 233 ILE MD . 12003 4 82 . 4 4 45 45 ILE HD12 H 1 0.826 0.005 . 1 . . . . 233 ILE MD . 12003 4 83 . 4 4 45 45 ILE HD13 H 1 0.826 0.005 . 1 . . . . 233 ILE MD . 12003 4 84 . 4 4 45 45 ILE CD1 C 13 14.62 0.03 . 1 . . . . 233 ILE CD1 . 12003 4 85 . 4 4 49 49 VAL HG11 H 1 1.087 0.005 . 1 . . . . 237 VAL MG1 . 12003 4 86 . 4 4 49 49 VAL HG12 H 1 1.087 0.005 . 1 . . . . 237 VAL MG1 . 12003 4 87 . 4 4 49 49 VAL HG13 H 1 1.087 0.005 . 1 . . . . 237 VAL MG1 . 12003 4 88 . 4 4 49 49 VAL HG21 H 1 1.123 0.005 . 1 . . . . 237 VAL MG2 . 12003 4 89 . 4 4 49 49 VAL HG22 H 1 1.123 0.005 . 1 . . . . 237 VAL MG2 . 12003 4 90 . 4 4 49 49 VAL HG23 H 1 1.123 0.005 . 1 . . . . 237 VAL MG2 . 12003 4 91 . 4 4 49 49 VAL CG1 C 13 21.28 0.03 . 1 . . . . 237 VAL CG1 . 12003 4 92 . 4 4 49 49 VAL CG2 C 13 25.08 0.03 . 1 . . . . 237 VAL CG2 . 12003 4 93 . 4 4 53 53 VAL HG11 H 1 1.116 0.005 . 1 . . . . 241 VAL MG1 . 12003 4 94 . 4 4 53 53 VAL HG12 H 1 1.116 0.005 . 1 . . . . 241 VAL MG1 . 12003 4 95 . 4 4 53 53 VAL HG13 H 1 1.116 0.005 . 1 . . . . 241 VAL MG1 . 12003 4 96 . 4 4 53 53 VAL HG21 H 1 1.116 0.005 . 1 . . . . 241 VAL MG2 . 12003 4 97 . 4 4 53 53 VAL HG22 H 1 1.116 0.005 . 1 . . . . 241 VAL MG2 . 12003 4 98 . 4 4 53 53 VAL HG23 H 1 1.116 0.005 . 1 . . . . 241 VAL MG2 . 12003 4 99 . 4 4 53 53 VAL CG1 C 13 23.35 0.03 . 1 . . . . 241 VAL CG1 . 12003 4 100 . 4 4 53 53 VAL CG2 C 13 23.00 0.03 . 1 . . . . 241 VAL CG2 . 12003 4 101 . 4 4 56 56 VAL HG11 H 1 0.687 0.005 . 1 . . . . 244 VAL MG1 . 12003 4 102 . 4 4 56 56 VAL HG12 H 1 0.687 0.005 . 1 . . . . 244 VAL MG1 . 12003 4 103 . 4 4 56 56 VAL HG13 H 1 0.687 0.005 . 1 . . . . 244 VAL MG1 . 12003 4 104 . 4 4 56 56 VAL HG21 H 1 1.246 0.005 . 1 . . . . 244 VAL MG2 . 12003 4 105 . 4 4 56 56 VAL HG22 H 1 1.246 0.005 . 1 . . . . 244 VAL MG2 . 12003 4 106 . 4 4 56 56 VAL HG23 H 1 1.246 0.005 . 1 . . . . 244 VAL MG2 . 12003 4 107 . 4 4 56 56 VAL CG1 C 13 20.71 0.03 . 1 . . . . 244 VAL CG1 . 12003 4 108 . 4 4 56 56 VAL CG2 C 13 24.13 0.03 . 1 . . . . 244 VAL CG2 . 12003 4 109 . 4 4 60 60 VAL HG11 H 1 0.950 0.005 . 1 . . . . 248 VAL MG1 . 12003 4 110 . 4 4 60 60 VAL HG12 H 1 0.950 0.005 . 1 . . . . 248 VAL MG1 . 12003 4 111 . 4 4 60 60 VAL HG13 H 1 0.950 0.005 . 1 . . . . 248 VAL MG1 . 12003 4 112 . 4 4 60 60 VAL HG21 H 1 1.129 0.005 . 1 . . . . 248 VAL MG2 . 12003 4 113 . 4 4 60 60 VAL HG22 H 1 1.129 0.005 . 1 . . . . 248 VAL MG2 . 12003 4 114 . 4 4 60 60 VAL HG23 H 1 1.129 0.005 . 1 . . . . 248 VAL MG2 . 12003 4 115 . 4 4 60 60 VAL CG1 C 13 21.52 0.03 . 1 . . . . 248 VAL CG1 . 12003 4 116 . 4 4 60 60 VAL CG2 C 13 23.65 0.03 . 1 . . . . 248 VAL CG2 . 12003 4 stop_ save_