################################### # 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 34588 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-1H NOESY' . . . 34588 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 XA H1p H 1 6.293 0.020 . . . . . . . 1 DA H1p . 34588 1 2 . 1 . 1 1 1 XA H2 H 1 7.949 0.020 . . . . . . . 1 DA H2 . 34588 1 3 . 1 . 1 1 1 XA H2p H 1 2.806 0.020 . . . . . . . 1 DA H2p . 34588 1 4 . 1 . 1 1 1 XA H2pp H 1 2.738 0.020 . . . . . . . 1 DA H2pp . 34588 1 5 . 1 . 1 1 1 XA H3p H 1 4.925 0.020 . . . . . . . 1 DA H3p . 34588 1 6 . 1 . 1 1 1 XA H4p H 1 4.364 0.020 . . . . . . . 1 DA H4p . 34588 1 7 . 1 . 1 1 1 XA H8 H 1 7.364 0.020 . . . . . . . 1 DA H8 . 34588 1 8 . 1 . 1 1 1 XA C1p C 13 84.544 0.300 . . . . . . . 1 DA C1p . 34588 1 9 . 1 . 1 1 1 XA C2 C 13 150.741 0.300 . . . . . . . 1 DA C2 . 34588 1 10 . 1 . 1 1 1 XA C4p C 13 84.909 0.300 . . . . . . . 1 DA C4p . 34588 1 11 . 1 . 1 2 2 XG H1 H 1 13.413 0.020 . . . . . . . 2 DG H1 . 34588 1 12 . 1 . 1 2 2 XG H1p H 1 5.776 0.020 . . . . . . . 2 DG H1p . 34588 1 13 . 1 . 1 2 2 XG H2p H 1 2.589 0.020 . . . . . . . 2 DG H2p . 34588 1 14 . 1 . 1 2 2 XG H2pp H 1 2.093 0.020 . . . . . . . 2 DG H2pp . 34588 1 15 . 1 . 1 2 2 XG H4p H 1 4.368 0.020 . . . . . . . 2 DG H4p . 34588 1 16 . 1 . 1 2 2 XG H5p H 1 4.050 0.020 . . . . . . . 2 DG H5p . 34588 1 17 . 1 . 1 2 2 XG H5pp H 1 3.988 0.020 . . . . . . . 2 DG H5pp . 34588 1 18 . 1 . 1 2 2 XG H8 H 1 8.257 0.020 . . . . . . . 2 DG H8 . 34588 1 19 . 1 . 1 2 2 XG C1p C 13 86.203 0.300 . . . . . . . 2 DG C1p . 34588 1 20 . 1 . 1 2 2 XG C5p C 13 59.720 0.300 . . . . . . . 2 DG C5p . 34588 1 21 . 1 . 1 2 2 XG C8 C 13 139.700 0.300 . . . . . . . 2 DG C8 . 34588 1 22 . 1 . 1 3 3 XC H1p H 1 5.841 0.020 . . . . . . . 3 DC H1p . 34588 1 23 . 1 . 1 3 3 XC H3p H 1 4.645 0.020 . . . . . . . 3 DC H3p . 34588 1 24 . 1 . 1 3 3 XC H4p H 1 3.816 0.020 . . . . . . . 3 DC H4p . 34588 1 25 . 1 . 1 3 3 XC H5 H 1 5.917 0.020 . . . . . . . 3 DC H5 . 34588 1 26 . 1 . 1 3 3 XC H5p H 1 3.694 0.020 . . . . . . . 3 DC H5p . 34588 1 27 . 1 . 1 3 3 XC H5pp H 1 2.172 0.020 . . . . . . . 3 DC H5pp . 34588 1 28 . 1 . 1 3 3 XC H6 H 1 7.346 0.020 . . . . . . . 3 DC H6 . 34588 1 29 . 1 . 1 3 3 XC H41 H 1 8.208 0.020 . . . . . . . 3 DC H41 . 34588 1 30 . 1 . 1 3 3 XC H42 H 1 7.094 0.020 . . . . . . . 3 DC H42 . 34588 1 31 . 1 . 1 3 3 XC C1p C 13 86.023 0.300 . . . . . . . 3 DC C1p . 34588 1 32 . 1 . 1 3 3 XC C5 C 13 95.306 0.300 . . . . . . . 3 DC C5 . 34588 1 33 . 1 . 1 3 3 XC C5p C 13 59.464 0.300 . . . . . . . 3 DC C5p . 34588 1 34 . 1 . 1 3 3 XC C6 C 13 140.266 0.300 . . . . . . . 3 DC C6 . 34588 1 35 . 1 . 1 4 4 XA H1p H 1 6.377 0.020 . . . . . . . 4 DA H1p . 34588 1 36 . 1 . 1 4 4 XA H2 H 1 7.924 0.020 . . . . . . . 4 DA H2 . 34588 1 37 . 1 . 1 4 4 XA H2p H 1 2.646 0.020 . . . . . . . 4 DA H2p . 34588 1 38 . 1 . 1 4 4 XA H2pp H 1 2.587 0.020 . . . . . . . 4 DA H2pp . 34588 1 39 . 1 . 1 4 4 XA H3p H 1 4.822 0.020 . . . . . . . 4 DA H3p . 34588 1 40 . 1 . 1 4 4 XA H4p H 1 4.340 0.020 . . . . . . . 4 DA H4p . 34588 1 41 . 1 . 1 4 4 XA H5p H 1 4.203 0.020 . . . . . . . 4 DA H5p . 34588 1 42 . 1 . 1 4 4 XA H5pp H 1 3.816 0.020 . . . . . . . 4 DA H5pp . 34588 1 43 . 1 . 1 4 4 XA H8 H 1 7.961 0.020 . . . . . . . 4 DA H8 . 34588 1 44 . 1 . 1 4 4 XA C1p C 13 85.969 0.300 . . . . . . . 4 DA C1p . 34588 1 45 . 1 . 1 4 4 XA C2 C 13 149.796 0.300 . . . . . . . 4 DA C2 . 34588 1 46 . 1 . 1 4 4 XA C5p C 13 62.482 0.300 . . . . . . . 4 DA C5p . 34588 1 47 . 1 . 1 4 4 XA C8 C 13 139.147 0.300 . . . . . . . 4 DA C8 . 34588 1 48 . 1 . 1 5 5 XA H1p H 1 5.942 0.020 . . . . . . . 5 DA H1p . 34588 1 49 . 1 . 1 5 5 XA H2 H 1 8.226 0.020 . . . . . . . 5 DA H2 . 34588 1 50 . 1 . 1 5 5 XA H2p H 1 2.569 0.020 . . . . . . . 5 DA H2p . 34588 1 51 . 1 . 1 5 5 XA H2pp H 1 2.380 0.020 . . . . . . . 5 DA H2pp . 34588 1 52 . 1 . 1 5 5 XA H3p H 1 4.672 0.020 . . . . . . . 5 DA H3p . 34588 1 53 . 1 . 1 5 5 XA H4p H 1 4.000 0.020 . . . . . . . 5 DA H4p . 34588 1 54 . 1 . 1 5 5 XA H5p H 1 3.867 0.020 . . . . . . . 5 DA H5p . 34588 1 55 . 1 . 1 5 5 XA H5pp H 1 3.043 0.020 . . . . . . . 5 DA H5pp . 34588 1 56 . 1 . 1 5 5 XA H8 H 1 7.582 0.020 . . . . . . . 5 DA H8 . 34588 1 57 . 1 . 1 5 5 XA C1p C 13 85.843 0.300 . . . . . . . 5 DA C1p . 34588 1 58 . 1 . 1 5 5 XA C2 C 13 151.035 0.300 . . . . . . . 5 DA C2 . 34588 1 59 . 1 . 1 5 5 XA C5p C 13 61.795 0.300 . . . . . . . 5 DA C5p . 34588 1 60 . 1 . 1 5 5 XA C8 C 13 139.033 0.300 . . . . . . . 5 DA C8 . 34588 1 61 . 1 . 1 6 6 XT H1p H 1 5.674 0.020 . . . . . . . 6 DT H1p . 34588 1 62 . 1 . 1 6 6 XT H2p H 1 2.491 0.020 . . . . . . . 6 DT H2p . 34588 1 63 . 1 . 1 6 6 XT H3 H 1 14.435 0.020 . . . . . . . 6 DT H3 . 34588 1 64 . 1 . 1 6 6 XT H3p H 1 4.589 0.020 . . . . . . . 6 DT H3p . 34588 1 65 . 1 . 1 6 6 XT H4p H 1 3.801 0.020 . . . . . . . 6 DT H4p . 34588 1 66 . 1 . 1 6 6 XT H5p H 1 3.637 0.020 . . . . . . . 6 DT H5p . 34588 1 67 . 1 . 1 6 6 XT H5pp H 1 2.267 0.020 . . . . . . . 6 DT H5pp . 34588 1 68 . 1 . 1 6 6 XT H6 H 1 7.021 0.020 . . . . . . . 6 DT H6 . 34588 1 69 . 1 . 1 6 6 XT H71 H 1 1.912 0.020 . . . . . . . 6 DT H7 . 34588 1 70 . 1 . 1 6 6 XT H72 H 1 1.912 0.020 . . . . . . . 6 DT H7 . 34588 1 71 . 1 . 1 6 6 XT H73 H 1 1.912 0.020 . . . . . . . 6 DT H7 . 34588 1 72 . 1 . 1 6 6 XT C1p C 13 86.131 0.300 . . . . . . . 6 DT C1p . 34588 1 73 . 1 . 1 6 6 XT C3p C 13 74.150 0.300 . . . . . . . 6 DT C3p . 34588 1 74 . 1 . 1 6 6 XT C5p C 13 60.108 0.300 . . . . . . . 6 DT C5p . 34588 1 75 . 1 . 1 6 6 XT C6 C 13 137.405 0.300 . . . . . . . 6 DT C6 . 34588 1 76 . 1 . 1 7 7 XC H1p H 1 5.740 0.020 . . . . . . . 7 DC H1p . 34588 1 77 . 1 . 1 7 7 XC H2p H 1 2.479 0.020 . . . . . . . 7 DC H2p . 34588 1 78 . 1 . 1 7 7 XC H2pp H 1 2.441 0.020 . . . . . . . 7 DC H2pp . 34588 1 79 . 1 . 1 7 7 XC H3p H 1 4.693 0.020 . . . . . . . 7 DC H3p . 34588 1 80 . 1 . 1 7 7 XC H5 H 1 5.840 0.020 . . . . . . . 7 DC H5 . 34588 1 81 . 1 . 1 7 7 XC H5p H 1 4.144 0.020 . . . . . . . 7 DC H5p . 34588 1 82 . 1 . 1 7 7 XC H5pp H 1 3.584 0.020 . . . . . . . 7 DC H5pp . 34588 1 83 . 1 . 1 7 7 XC H6 H 1 7.444 0.020 . . . . . . . 7 DC H6 . 34588 1 84 . 1 . 1 7 7 XC H41 H 1 8.267 0.020 . . . . . . . 7 DC H41 . 34588 1 85 . 1 . 1 7 7 XC H42 H 1 6.965 0.020 . . . . . . . 7 DC H42 . 34588 1 86 . 1 . 1 7 7 XC C1p C 13 86.554 0.300 . . . . . . . 7 DC C1p . 34588 1 87 . 1 . 1 7 7 XC C5 C 13 95.198 0.300 . . . . . . . 7 DC C5 . 34588 1 88 . 1 . 1 7 7 XC C5p C 13 61.975 0.300 . . . . . . . 7 DC C5p . 34588 1 89 . 1 . 1 8 8 XC H1p H 1 5.756 0.020 . . . . . . . 8 DC H1p . 34588 1 90 . 1 . 1 8 8 XC H2p H 1 2.434 0.020 . . . . . . . 8 DC H2p . 34588 1 91 . 1 . 1 8 8 XC H3p H 1 4.654 0.020 . . . . . . . 8 DC H3p . 34588 1 92 . 1 . 1 8 8 XC H4p H 1 4.224 0.020 . . . . . . . 8 DC H4p . 34588 1 93 . 1 . 1 8 8 XC H5 H 1 5.777 0.020 . . . . . . . 8 DC H5 . 34588 1 94 . 1 . 1 8 8 XC H5p H 1 4.075 0.020 . . . . . . . 8 DC H5p . 34588 1 95 . 1 . 1 8 8 XC H5pp H 1 3.739 0.020 . . . . . . . 8 DC H5pp . 34588 1 96 . 1 . 1 8 8 XC H6 H 1 7.383 0.020 . . . . . . . 8 DC H6 . 34588 1 97 . 1 . 1 8 8 XC C5 C 13 94.865 0.300 . . . . . . . 8 DC C5 . 34588 1 98 . 1 . 1 8 8 XC C5p C 13 62.728 0.300 . . . . . . . 8 DC C5p . 34588 1 99 . 1 . 1 8 8 XC C6 C 13 140.533 0.300 . . . . . . . 8 DC C6 . 34588 1 100 . 1 . 1 9 9 XC H1p H 1 5.814 0.020 . . . . . . . 9 DC H1p . 34588 1 101 . 1 . 1 9 9 XC H2pp H 1 2.128 0.020 . . . . . . . 9 DC H2pp . 34588 1 102 . 1 . 1 9 9 XC H3p H 1 4.660 0.020 . . . . . . . 9 DC H3p . 34588 1 103 . 1 . 1 9 9 XC H4p H 1 3.596 0.020 . . . . . . . 9 DC H4p . 34588 1 104 . 1 . 1 9 9 XC H5 H 1 5.619 0.020 . . . . . . . 9 DC H5 . 34588 1 105 . 1 . 1 9 9 XC H5p H 1 3.984 0.020 . . . . . . . 9 DC H5p . 34588 1 106 . 1 . 1 9 9 XC H5pp H 1 3.454 0.020 . . . . . . . 9 DC H5pp . 34588 1 107 . 1 . 1 9 9 XC H6 H 1 7.428 0.020 . . . . . . . 9 DC H6 . 34588 1 108 . 1 . 1 9 9 XC C3p C 13 73.894 0.300 . . . . . . . 9 DC C3p . 34588 1 109 . 1 . 1 9 9 XC C5 C 13 94.440 0.300 . . . . . . . 9 DC C5 . 34588 1 110 . 1 . 1 9 9 XC C5p C 13 61.583 0.300 . . . . . . . 9 DC C5p . 34588 1 111 . 1 . 1 9 9 XC C6 C 13 140.266 0.300 . . . . . . . 9 DC C6 . 34588 1 112 . 1 . 1 10 10 XC H1p H 1 5.990 0.020 . . . . . . . 10 DC H1p . 34588 1 113 . 1 . 1 10 10 XC H2p H 1 2.577 0.020 . . . . . . . 10 DC H2p . 34588 1 114 . 1 . 1 10 10 XC H2pp H 1 2.217 0.020 . . . . . . . 10 DC H2pp . 34588 1 115 . 1 . 1 10 10 XC H5 H 1 5.961 0.020 . . . . . . . 10 DC H5 . 34588 1 116 . 1 . 1 10 10 XC H5p H 1 3.855 0.020 . . . . . . . 10 DC H5p . 34588 1 117 . 1 . 1 10 10 XC H5pp H 1 3.599 0.020 . . . . . . . 10 DC H5pp . 34588 1 118 . 1 . 1 10 10 XC H6 H 1 7.578 0.020 . . . . . . . 10 DC H6 . 34588 1 119 . 1 . 1 10 10 XC C5 C 13 95.875 0.300 . . . . . . . 10 DC C5 . 34588 1 120 . 1 . 1 10 10 XC C5p C 13 64.559 0.300 . . . . . . . 10 DC C5p . 34588 1 121 . 1 . 1 10 10 XC C6 C 13 141.042 0.300 . . . . . . . 10 DC C6 . 34588 1 122 . 1 . 1 11 11 XC H1p H 1 6.059 0.020 . . . . . . . 11 DC H1p . 34588 1 123 . 1 . 1 11 11 XC H2p H 1 2.723 0.020 . . . . . . . 11 DC H2p . 34588 1 124 . 1 . 1 11 11 XC H2pp H 1 2.296 0.020 . . . . . . . 11 DC H2pp . 34588 1 125 . 1 . 1 11 11 XC H3p H 1 4.807 0.020 . . . . . . . 11 DC H3p . 34588 1 126 . 1 . 1 11 11 XC H5 H 1 5.994 0.020 . . . . . . . 11 DC H5 . 34588 1 127 . 1 . 1 11 11 XC H5p H 1 4.131 0.020 . . . . . . . 11 DC H5p . 34588 1 128 . 1 . 1 11 11 XC H5pp H 1 3.947 0.020 . . . . . . . 11 DC H5pp . 34588 1 129 . 1 . 1 11 11 XC H6 H 1 7.745 0.020 . . . . . . . 11 DC H6 . 34588 1 130 . 1 . 1 11 11 XC C5 C 13 95.894 0.300 . . . . . . . 11 DC C5 . 34588 1 131 . 1 . 1 11 11 XC C5p C 13 64.173 0.300 . . . . . . . 11 DC C5p . 34588 1 132 . 1 . 1 11 11 XC C6 C 13 141.525 0.300 . . . . . . . 11 DC C6 . 34588 1 133 . 1 . 1 12 12 XC H1p H 1 6.170 0.020 . . . . . . . 12 DC H1p . 34588 1 134 . 1 . 1 12 12 XC H2p H 1 2.756 0.020 . . . . . . . 12 DC H2p . 34588 1 135 . 1 . 1 12 12 XC H2pp H 1 2.549 0.020 . . . . . . . 12 DC H2pp . 34588 1 136 . 1 . 1 12 12 XC H3p H 1 4.897 0.020 . . . . . . . 12 DC H3p . 34588 1 137 . 1 . 1 12 12 XC H4p H 1 4.359 0.020 . . . . . . . 12 DC H4p . 34588 1 138 . 1 . 1 12 12 XC H5 H 1 6.182 0.020 . . . . . . . 12 DC H5 . 34588 1 139 . 1 . 1 12 12 XC H5p H 1 4.321 0.020 . . . . . . . 12 DC H5p . 34588 1 140 . 1 . 1 12 12 XC H5pp H 1 4.161 0.020 . . . . . . . 12 DC H5pp . 34588 1 141 . 1 . 1 12 12 XC H6 H 1 7.841 0.020 . . . . . . . 12 DC H6 . 34588 1 142 . 1 . 1 12 12 XC C2p C 13 39.096 0.300 . . . . . . . 12 DC C2p . 34588 1 143 . 1 . 1 12 12 XC C5 C 13 95.933 0.300 . . . . . . . 12 DC C5 . 34588 1 144 . 1 . 1 12 12 XC C5p C 13 64.901 0.300 . . . . . . . 12 DC C5p . 34588 1 145 . 1 . 1 12 12 XC C6 C 13 141.360 0.300 . . . . . . . 12 DC C6 . 34588 1 146 . 1 . 1 13 13 XG H1p H 1 5.848 0.020 . . . . . . . 13 DG H1p . 34588 1 147 . 1 . 1 13 13 XG H8 H 1 7.582 0.020 . . . . . . . 13 DG H8 . 34588 1 148 . 1 . 1 13 13 XG C8 C 13 139.230 0.300 . . . . . . . 13 DG C8 . 34588 1 149 . 1 . 1 14 14 XG H1p H 1 5.838 0.020 . . . . . . . 14 DG H1p . 34588 1 150 . 1 . 1 14 14 XG H3p H 1 4.740 0.020 . . . . . . . 14 DG H3p . 34588 1 151 . 1 . 1 14 14 XG H4p H 1 3.980 0.020 . . . . . . . 14 DG H4p . 34588 1 152 . 1 . 1 14 14 XG H5p H 1 4.079 0.020 . . . . . . . 14 DG H5p . 34588 1 153 . 1 . 1 14 14 XG H5pp H 1 3.705 0.020 . . . . . . . 14 DG H5pp . 34588 1 154 . 1 . 1 14 14 XG H8 H 1 7.100 0.020 . . . . . . . 14 DG H8 . 34588 1 155 . 1 . 1 14 14 XG C5p C 13 63.719 0.300 . . . . . . . 14 DG C5p . 34588 1 156 . 1 . 1 14 14 XG C8 C 13 135.297 0.300 . . . . . . . 14 DG C8 . 34588 1 157 . 1 . 1 15 15 XA H1p H 1 6.259 0.020 . . . . . . . 15 DA H1p . 34588 1 158 . 1 . 1 15 15 XA H2 H 1 8.159 0.020 . . . . . . . 15 DA H2 . 34588 1 159 . 1 . 1 15 15 XA H2p H 1 2.652 0.020 . . . . . . . 15 DA H2p . 34588 1 160 . 1 . 1 15 15 XA H2pp H 1 2.378 0.020 . . . . . . . 15 DA H2pp . 34588 1 161 . 1 . 1 15 15 XA H3p H 1 4.773 0.020 . . . . . . . 15 DA H3p . 34588 1 162 . 1 . 1 15 15 XA H4p H 1 4.233 0.020 . . . . . . . 15 DA H4p . 34588 1 163 . 1 . 1 15 15 XA H5p H 1 4.050 0.020 . . . . . . . 15 DA H5p . 34588 1 164 . 1 . 1 15 15 XA H5pp H 1 3.421 0.020 . . . . . . . 15 DA H5pp . 34588 1 165 . 1 . 1 15 15 XA H8 H 1 7.782 0.020 . . . . . . . 15 DA H8 . 34588 1 166 . 1 . 1 15 15 XA C1p C 13 86.005 0.300 . . . . . . . 15 DA C1p . 34588 1 167 . 1 . 1 15 15 XA C5p C 13 62.184 0.300 . . . . . . . 15 DA C5p . 34588 1 168 . 1 . 1 15 15 XA C8 C 13 138.556 0.300 . . . . . . . 15 DA C8 . 34588 1 169 . 1 . 1 16 16 XT H1p H 1 5.590 0.020 . . . . . . . 16 DT H1p . 34588 1 170 . 1 . 1 16 16 XT H2p H 1 2.433 0.020 . . . . . . . 16 DT H2p . 34588 1 171 . 1 . 1 16 16 XT H2pp H 1 2.492 0.020 . . . . . . . 16 DT H2pp . 34588 1 172 . 1 . 1 16 16 XT H3 H 1 14.721 0.020 . . . . . . . 16 DT H3 . 34588 1 173 . 1 . 1 16 16 XT H3p H 1 4.601 0.020 . . . . . . . 16 DT H3p . 34588 1 174 . 1 . 1 16 16 XT H4p H 1 3.830 0.020 . . . . . . . 16 DT H4p . 34588 1 175 . 1 . 1 16 16 XT H5p H 1 3.703 0.020 . . . . . . . 16 DT H5p . 34588 1 176 . 1 . 1 16 16 XT H5pp H 1 2.349 0.020 . . . . . . . 16 DT H5pp . 34588 1 177 . 1 . 1 16 16 XT H6 H 1 6.968 0.020 . . . . . . . 16 DT H6 . 34588 1 178 . 1 . 1 16 16 XT H71 H 1 1.923 0.020 . . . . . . . 16 DT H7 . 34588 1 179 . 1 . 1 16 16 XT H72 H 1 1.923 0.020 . . . . . . . 16 DT H7 . 34588 1 180 . 1 . 1 16 16 XT H73 H 1 1.923 0.020 . . . . . . . 16 DT H7 . 34588 1 181 . 1 . 1 16 16 XT C1p C 13 86.428 0.300 . . . . . . . 16 DT C1p . 34588 1 182 . 1 . 1 16 16 XT C3p C 13 73.188 0.300 . . . . . . . 16 DT C3p . 34588 1 183 . 1 . 1 16 16 XT C5p C 13 60.169 0.300 . . . . . . . 16 DT C5p . 34588 1 184 . 1 . 1 16 16 XT C6 C 13 137.203 0.300 . . . . . . . 16 DT C6 . 34588 1 185 . 1 . 1 17 17 XT H1p H 1 5.778 0.020 . . . . . . . 17 DT H1p . 34588 1 186 . 1 . 1 17 17 XT H3 H 1 13.293 0.020 . . . . . . . 17 DT H3 . 34588 1 187 . 1 . 1 17 17 XT H3p H 1 4.726 0.020 . . . . . . . 17 DT H3p . 34588 1 188 . 1 . 1 17 17 XT H5p H 1 4.159 0.020 . . . . . . . 17 DT H5p . 34588 1 189 . 1 . 1 17 17 XT H5pp H 1 3.467 0.020 . . . . . . . 17 DT H5pp . 34588 1 190 . 1 . 1 17 17 XT H6 H 1 7.170 0.020 . . . . . . . 17 DT H6 . 34588 1 191 . 1 . 1 17 17 XT H71 H 1 1.923 0.020 . . . . . . . 17 DT H7 . 34588 1 192 . 1 . 1 17 17 XT H72 H 1 1.923 0.020 . . . . . . . 17 DT H7 . 34588 1 193 . 1 . 1 17 17 XT H73 H 1 1.923 0.020 . . . . . . . 17 DT H7 . 34588 1 194 . 1 . 1 17 17 XT C1p C 13 85.987 0.300 . . . . . . . 17 DT C1p . 34588 1 195 . 1 . 1 17 17 XT C5p C 13 61.243 0.300 . . . . . . . 17 DT C5p . 34588 1 196 . 1 . 1 17 17 XT C6 C 13 137.375 0.300 . . . . . . . 17 DT C6 . 34588 1 197 . 1 . 1 18 18 XG H1 H 1 13.157 0.020 . . . . . . . 18 DG H1 . 34588 1 198 . 1 . 1 18 18 XG H1p H 1 5.848 0.020 . . . . . . . 18 DG H1p . 34588 1 199 . 1 . 1 18 18 XG H2p H 1 2.538 0.020 . . . . . . . 18 DG H2p . 34588 1 200 . 1 . 1 18 18 XG H3p H 1 4.733 0.020 . . . . . . . 18 DG H3p . 34588 1 201 . 1 . 1 18 18 XG H4p H 1 4.238 0.020 . . . . . . . 18 DG H4p . 34588 1 202 . 1 . 1 18 18 XG H5p H 1 4.146 0.020 . . . . . . . 18 DG H5p . 34588 1 203 . 1 . 1 18 18 XG H5pp H 1 3.858 0.020 . . . . . . . 18 DG H5pp . 34588 1 204 . 1 . 1 18 18 XG H8 H 1 7.489 0.020 . . . . . . . 18 DG H8 . 34588 1 205 . 1 . 1 18 18 XG C1p C 13 85.681 0.300 . . . . . . . 18 DG C1p . 34588 1 206 . 1 . 1 18 18 XG C5p C 13 62.893 0.300 . . . . . . . 18 DG C5p . 34588 1 207 . 1 . 1 18 18 XG C8 C 13 135.924 0.300 . . . . . . . 18 DG C8 . 34588 1 208 . 1 . 1 19 19 XC H1p H 1 5.666 0.020 . . . . . . . 19 DC H1p . 34588 1 209 . 1 . 1 19 19 XC H2p H 1 2.482 0.020 . . . . . . . 19 DC H2p . 34588 1 210 . 1 . 1 19 19 XC H3p H 1 4.636 0.020 . . . . . . . 19 DC H3p . 34588 1 211 . 1 . 1 19 19 XC H4p H 1 4.404 0.020 . . . . . . . 19 DC H4p . 34588 1 212 . 1 . 1 19 19 XC H5 H 1 5.830 0.020 . . . . . . . 19 DC H5 . 34588 1 213 . 1 . 1 19 19 XC H5p H 1 4.104 0.020 . . . . . . . 19 DC H5p . 34588 1 214 . 1 . 1 19 19 XC H5pp H 1 3.848 0.020 . . . . . . . 19 DC H5pp . 34588 1 215 . 1 . 1 19 19 XC H6 H 1 7.195 0.020 . . . . . . . 19 DC H6 . 34588 1 216 . 1 . 1 19 19 XC H41 H 1 8.416 0.020 . . . . . . . 19 DC H41 . 34588 1 217 . 1 . 1 19 19 XC H42 H 1 7.175 0.020 . . . . . . . 19 DC H42 . 34588 1 218 . 1 . 1 19 19 XC C1p C 13 86.626 0.300 . . . . . . . 19 DC C1p . 34588 1 219 . 1 . 1 19 19 XC C3p C 13 73.257 0.300 . . . . . . . 19 DC C3p . 34588 1 220 . 1 . 1 19 19 XC C5 C 13 95.135 0.300 . . . . . . . 19 DC C5 . 34588 1 221 . 1 . 1 19 19 XC C5p C 13 62.762 0.300 . . . . . . . 19 DC C5p . 34588 1 222 . 1 . 1 19 19 XC C6 C 13 140.254 0.300 . . . . . . . 19 DC C6 . 34588 1 223 . 1 . 1 20 20 XT H1p H 1 5.834 0.020 . . . . . . . 20 DT H1p . 34588 1 224 . 1 . 1 20 20 XT H2p H 1 2.590 0.020 . . . . . . . 20 DT H2p . 34588 1 225 . 1 . 1 20 20 XT H2pp H 1 2.086 0.020 . . . . . . . 20 DT H2pp . 34588 1 226 . 1 . 1 20 20 XT H3p H 1 4.408 0.020 . . . . . . . 20 DT H3p . 34588 1 227 . 1 . 1 20 20 XT H6 H 1 7.364 0.020 . . . . . . . 20 DT H6 . 34588 1 228 . 1 . 1 20 20 XT H71 H 1 1.765 0.020 . . . . . . . 20 DT H7 . 34588 1 229 . 1 . 1 20 20 XT H72 H 1 1.765 0.020 . . . . . . . 20 DT H7 . 34588 1 230 . 1 . 1 20 20 XT H73 H 1 1.765 0.020 . . . . . . . 20 DT H7 . 34588 1 231 . 1 . 1 20 20 XT C1p C 13 86.221 0.300 . . . . . . . 20 DT C1p . 34588 1 232 . 1 . 1 20 20 XT C3p C 13 68.446 0.300 . . . . . . . 20 DT C3p . 34588 1 233 . 1 . 1 20 20 XT C6 C 13 136.674 0.300 . . . . . . . 20 DT C6 . 34588 1 stop_ save_