################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4746 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4746 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 1 1 DT H6 H 1 7.07 0.017 . 1 . . . . . . . . 4746 1 2 . 1 1 1 1 DT H71 H 1 0.78 0.021 . 1 . . . . . . . . 4746 1 3 . 1 1 1 1 DT H72 H 1 0.78 0.021 . 1 . . . . . . . . 4746 1 4 . 1 1 1 1 DT H73 H 1 0.78 0.021 . 1 . . . . . . . . 4746 1 5 . 1 1 1 1 DT C6 C 13 139.03 0.089 . 1 . . . . . . . . 4746 1 6 . 1 1 1 1 DT C7 C 13 13.52 0.066 . 1 . . . . . . . . 4746 1 7 . 1 1 1 1 DT H1' H 1 5.76 0.020 . 1 . . . . . . . . 4746 1 8 . 1 1 1 1 DT H2' H 1 1.87 0.035 . 1 . . . . . . . . 4746 1 9 . 1 1 1 1 DT H2'' H 1 2.31 0.032 . 1 . . . . . . . . 4746 1 10 . 1 1 1 1 DT H3' H 1 4.39 0.020 . 1 . . . . . . . . 4746 1 11 . 1 1 1 1 DT H4' H 1 3.91 0.014 . 1 . . . . . . . . 4746 1 12 . 1 1 1 1 DT H5' H 1 3.46 0.033 . 1 . . . . . . . . 4746 1 13 . 1 1 1 1 DT H5'' H 1 3.46 0.033 . 1 . . . . . . . . 4746 1 14 . 1 1 1 1 DT C1' C 13 87.38 0.094 . 1 . . . . . . . . 4746 1 15 . 1 1 1 1 DT C2' C 13 40.05 0.351 . 1 . . . . . . . . 4746 1 16 . 1 1 1 1 DT C3' C 13 77.31 0.104 . 1 . . . . . . . . 4746 1 17 . 1 1 1 1 DT C4' C 13 88.25 0.081 . 1 . . . . . . . . 4746 1 18 . 1 1 1 1 DT C5' C 13 63.16 0.124 . 1 . . . . . . . . 4746 1 19 . 1 1 2 2 DT H6 H 1 7.22 0.023 . 1 . . . . . . . . 4746 1 20 . 1 1 2 2 DT H71 H 1 0.72 0.025 . 1 . . . . . . . . 4746 1 21 . 1 1 2 2 DT H72 H 1 0.72 0.025 . 1 . . . . . . . . 4746 1 22 . 1 1 2 2 DT H73 H 1 0.72 0.025 . 1 . . . . . . . . 4746 1 23 . 1 1 2 2 DT C6 C 13 139.13 0.110 . 1 . . . . . . . . 4746 1 24 . 1 1 2 2 DT C7 C 13 13.52 0.066 . 1 . . . . . . . . 4746 1 25 . 1 1 2 2 DT H1' H 1 6.31 0.023 . 1 . . . . . . . . 4746 1 26 . 1 1 2 2 DT H2' H 1 2.53 0.026 . 1 . . . . . . . . 4746 1 27 . 1 1 2 2 DT H2'' H 1 2.80 0.032 . 1 . . . . . . . . 4746 1 28 . 1 1 2 2 DT H3' H 1 4.99 0.024 . 1 . . . . . . . . 4746 1 29 . 1 1 2 2 DT H4' H 1 4.50 0.017 . 1 . . . . . . . . 4746 1 30 . 1 1 2 2 DT H5' H 1 4.15 0.029 . 1 . . . . . . . . 4746 1 31 . 1 1 2 2 DT H5'' H 1 4.15 0.029 . 1 . . . . . . . . 4746 1 32 . 1 1 2 2 DT C1' C 13 86.62 0.108 . 1 . . . . . . . . 4746 1 33 . 1 1 2 2 DT C2' C 13 40.37 0.191 . 1 . . . . . . . . 4746 1 34 . 1 1 2 2 DT C3' C 13 77.29 0.104 . 1 . . . . . . . . 4746 1 35 . 1 1 2 2 DT C4' C 13 86.86 0.133 . 1 . . . . . . . . 4746 1 36 . 1 1 2 2 DT C5' C 13 68.13 0.183 . 1 . . . . . . . . 4746 1 37 . 1 1 2 2 DT P P 31 -3.99 0.025 . 1 . . . . . . . . 4746 1 38 . 1 1 3 3 DG H1 H 1 12.11 0.027 . 1 . . . . . . . . 4746 1 39 . 1 1 3 3 DG H21 H 1 15.06 0.090 . 1 . . . . . . . . 4746 1 40 . 1 1 3 3 DG H22 H 1 13.09 0.096 . 1 . . . . . . . . 4746 1 41 . 1 1 3 3 DG H8 H 1 8.05 0.023 . 1 . . . . . . . . 4746 1 42 . 1 1 3 3 DG C8 C 13 137.39 0.199 . 1 . . . . . . . . 4746 1 43 . 1 1 3 3 DG H1' H 1 8.41 0.026 . 1 . . . . . . . . 4746 1 44 . 1 1 3 3 DG H2' H 1 4.48 0.037 . 1 . . . . . . . . 4746 1 45 . 1 1 3 3 DG H2'' H 1 4.97 0.041 . 1 . . . . . . . . 4746 1 46 . 1 1 3 3 DG H3' H 1 5.86 0.032 . 1 . . . . . . . . 4746 1 47 . 1 1 3 3 DG H4' H 1 5.76 0.020 . 1 . . . . . . . . 4746 1 48 . 1 1 3 3 DG H5' H 1 5.03 0.025 . 1 . . . . . . . . 4746 1 49 . 1 1 3 3 DG H5'' H 1 5.11 0.046 . 1 . . . . . . . . 4746 1 50 . 1 1 3 3 DG C1' C 13 87.73 0.133 . 1 . . . . . . . . 4746 1 51 . 1 1 3 3 DG C2' C 13 43.60 0.285 . 1 . . . . . . . . 4746 1 52 . 1 1 3 3 DG C3' C 13 76.09 0.130 . 1 . . . . . . . . 4746 1 53 . 1 1 3 3 DG C4' C 13 86.86 0.133 . 1 . . . . . . . . 4746 1 54 . 1 1 3 3 DG C5' C 13 68.13 0.183 . 1 . . . . . . . . 4746 1 55 . 1 1 3 3 DG P P 31 -2.94 0.030 . 1 . . . . . . . . 4746 1 56 . 1 1 4 4 DG H1 H 1 -2.91 0.045 . 1 . . . . . . . . 4746 1 57 . 1 1 4 4 DG H21 H 1 -26.86 0.325 . 1 . . . . . . . . 4746 1 58 . 1 1 4 4 DG H22 H 1 18.44 0.073 . 1 . . . . . . . . 4746 1 59 . 1 1 4 4 DG H8 H 1 7.54 0.026 . 1 . . . . . . . . 4746 1 60 . 1 1 4 4 DG C8 C 13 136.27 0.192 . 1 . . . . . . . . 4746 1 61 . 1 1 4 4 DG H1' H 1 11.89 0.033 . 1 . . . . . . . . 4746 1 62 . 1 1 4 4 DG H2' H 1 8.23 0.063 . 1 . . . . . . . . 4746 1 63 . 1 1 4 4 DG H2'' H 1 11.50 0.052 . 1 . . . . . . . . 4746 1 64 . 1 1 4 4 DG H3' H 1 6.23 0.030 . 1 . . . . . . . . 4746 1 65 . 1 1 4 4 DG H4' H 1 8.53 0.030 . 1 . . . . . . . . 4746 1 66 . 1 1 4 4 DG H5' H 1 5.79 0.030 . 1 . . . . . . . . 4746 1 67 . 1 1 4 4 DG H5'' H 1 6.17 0.027 . 1 . . . . . . . . 4746 1 68 . 1 1 4 4 DG C1' C 13 91.82 0.155 . 1 . . . . . . . . 4746 1 69 . 1 1 4 4 DG C2' C 13 49.00 0.133 . 1 . . . . . . . . 4746 1 70 . 1 1 4 4 DG C3' C 13 77.45 0.170 . 1 . . . . . . . . 4746 1 71 . 1 1 4 4 DG C4' C 13 90.64 0.173 . 1 . . . . . . . . 4746 1 72 . 1 1 4 4 DG C5' C 13 71.42 0.143 . 1 . . . . . . . . 4746 1 73 . 1 1 4 4 DG P P 31 -2.02 0.030 . 1 . . . . . . . . 4746 1 74 . 1 1 5 5 DC H41 H 1 1.07 0.030 . 1 . . . . . . . . 4746 1 75 . 1 1 5 5 DC H42 H 1 0.25 0.029 . 1 . . . . . . . . 4746 1 76 . 1 1 5 5 DC H5 H 1 0.34 0.033 . 1 . . . . . . . . 4746 1 77 . 1 1 5 5 DC H6 H 1 4.66 0.056 . 1 . . . . . . . . 4746 1 78 . 1 1 5 5 DC C5 C 13 89.65 0.193 . 1 . . . . . . . . 4746 1 79 . 1 1 5 5 DC C6 C 13 133.73 0.199 . 1 . . . . . . . . 4746 1 80 . 1 1 5 5 DC H2' H 1 -29.45 0.234 . 1 . . . . . . . . 4746 1 81 . 1 1 5 5 DC H2'' H 1 -20.82 0.500 . 1 . . . . . . . . 4746 1 82 . 1 1 5 5 DC H3' H 1 -0.48 0.053 . 1 . . . . . . . . 4746 1 83 . 1 1 5 5 DC H4' H 1 28.54 0.224 . 1 . . . . . . . . 4746 1 84 . 1 1 5 5 DC H5' H 1 11.19 0.040 . 1 . . . . . . . . 4746 1 85 . 1 1 5 5 DC H5'' H 1 15.96 0.037 . 1 . . . . . . . . 4746 1 86 . 1 1 5 5 DC C3' C 13 69.52 0.226 . 1 . . . . . . . . 4746 1 87 . 1 1 5 5 DC C5' C 13 71.72 0.192 . 1 . . . . . . . . 4746 1 88 . 1 1 5 5 DC P P 31 -1.71 0.045 . 1 . . . . . . . . 4746 1 89 . 1 1 6 6 DC H41 H 1 -0.26 0.035 . 1 . . . . . . . . 4746 1 90 . 1 1 6 6 DC H42 H 1 3.47 0.046 . 1 . . . . . . . . 4746 1 91 . 1 1 6 6 DC H5 H 1 -6.22 0.036 . 1 . . . . . . . . 4746 1 92 . 1 1 6 6 DC H6 H 1 -14.72 0.088 . 1 . . . . . . . . 4746 1 93 . 1 1 6 6 DC C5 C 13 84.55 0.189 . 1 . . . . . . . . 4746 1 94 . 1 1 6 6 DC H2' H 1 -3.58 0.215 . 1 . . . . . . . . 4746 1 95 . 1 1 6 6 DC H3' H 1 -7.37 0.040 . 1 . . . . . . . . 4746 1 96 . 1 1 6 6 DC H4' H 1 -38.59 0.658 . 1 . . . . . . . . 4746 1 97 . 1 1 6 6 DC H5' H 1 -18.35 0.067 . 1 . . . . . . . . 4746 1 98 . 1 1 6 6 DC H5'' H 1 -41.21 0.522 . 1 . . . . . . . . 4746 1 99 . 1 1 6 6 DC C3' C 13 66.41 0.144 . 1 . . . . . . . . 4746 1 100 . 1 1 6 6 DC P P 31 -14.20 0.045 . 1 . . . . . . . . 4746 1 101 . 1 1 7 7 DA H2 H 1 8.04 0.031 . 1 . . . . . . . . 4746 1 102 . 1 1 7 7 DA H8 H 1 6.32 0.032 . 1 . . . . . . . . 4746 1 103 . 1 1 7 7 DA C2 C 13 155.14 0.089 . 1 . . . . . . . . 4746 1 104 . 1 1 7 7 DA C8 C 13 140.57 0.133 . 1 . . . . . . . . 4746 1 105 . 1 1 7 7 DA H1' H 1 8.50 0.031 . 1 . . . . . . . . 4746 1 106 . 1 1 7 7 DA H2' H 1 2.48 0.027 . 1 . . . . . . . . 4746 1 107 . 1 1 7 7 DA H2'' H 1 3.57 0.020 . 1 . . . . . . . . 4746 1 108 . 1 1 7 7 DA H3' H 1 5.79 0.024 . 1 . . . . . . . . 4746 1 109 . 1 1 7 7 DA H4' H 1 9.13 0.052 . 1 . . . . . . . . 4746 1 110 . 1 1 7 7 DA H5' H 1 5.95 0.058 . 1 . . . . . . . . 4746 1 111 . 1 1 7 7 DA H5'' H 1 8.41 0.060 . 1 . . . . . . . . 4746 1 112 . 1 1 7 7 DA C1' C 13 87.56 0.157 . 1 . . . . . . . . 4746 1 113 . 1 1 7 7 DA C2' C 13 42.29 0.133 . 1 . . . . . . . . 4746 1 114 . 1 1 7 7 DA C3' C 13 83.26 0.100 . 1 . . . . . . . . 4746 1 115 . 1 1 7 7 DA C4' C 13 91.33 0.273 . 1 . . . . . . . . 4746 1 116 . 1 1 7 7 DA C5' C 13 70.96 0.199 . 1 . . . . . . . . 4746 1 117 . 1 1 7 7 DA P P 31 -8.80 0.045 . 1 . . . . . . . . 4746 1 118 . 1 1 8 8 DA H2 H 1 7.72 0.016 . 1 . . . . . . . . 4746 1 119 . 1 1 8 8 DA H8 H 1 8.20 0.024 . 1 . . . . . . . . 4746 1 120 . 1 1 8 8 DA C2 C 13 154.83 0.085 . 1 . . . . . . . . 4746 1 121 . 1 1 8 8 DA C8 C 13 141.86 0.127 . 1 . . . . . . . . 4746 1 122 . 1 1 8 8 DA H1' H 1 6.95 0.024 . 1 . . . . . . . . 4746 1 123 . 1 1 8 8 DA H2' H 1 2.79 0.029 . 1 . . . . . . . . 4746 1 124 . 1 1 8 8 DA H2'' H 1 3.04 0.034 . 1 . . . . . . . . 4746 1 125 . 1 1 8 8 DA H3' H 1 5.48 0.016 . 1 . . . . . . . . 4746 1 126 . 1 1 8 8 DA H4' H 1 5.60 0.018 . 1 . . . . . . . . 4746 1 127 . 1 1 8 8 DA H5' H 1 5.77 0.033 . 1 . . . . . . . . 4746 1 128 . 1 1 8 8 DA H5'' H 1 6.40 0.032 . 1 . . . . . . . . 4746 1 129 . 1 1 8 8 DA C1' C 13 85.30 0.188 . 1 . . . . . . . . 4746 1 130 . 1 1 8 8 DA C2' C 13 42.83 0.186 . 1 . . . . . . . . 4746 1 131 . 1 1 8 8 DA C3' C 13 73.49 0.080 . 1 . . . . . . . . 4746 1 132 . 1 1 8 8 DA C4' C 13 88.78 0.097 . 1 . . . . . . . . 4746 1 133 . 1 1 8 8 DA C5' C 13 68.93 0.199 . 1 . . . . . . . . 4746 1 134 . 1 1 8 8 DA P P 31 -2.62 0.030 . 1 . . . . . . . . 4746 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_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 4746 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4746 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 . 3 2 1 1 1GL C1 C 13 99.75 0.084 . 1 . . . . . . . . 4746 2 2 . 3 2 1 1 1GL H1 H 1 8.45 0.018 . 1 . . . . . . . . 4746 2 3 . 3 2 1 1 1GL C2 C 13 36.31 0.114 . 1 . . . . . . . . 4746 2 4 . 3 2 1 1 1GL H2A H 1 4.07 0.027 . 1 . . . . . . . . 4746 2 5 . 3 2 1 1 1GL H2E H 1 4.42 0.022 . 1 . . . . . . . . 4746 2 6 . 3 2 1 1 1GL C3 C 13 71.04 0.138 . 1 . . . . . . . . 4746 2 7 . 3 2 1 1 1GL H3 H 1 7.11 0.025 . 1 . . . . . . . . 4746 2 8 . 3 2 1 1 1GL C4 C 13 86.04 0.090 . 1 . . . . . . . . 4746 2 9 . 3 2 1 1 1GL H4 H 1 5.43 0.019 . 1 . . . . . . . . 4746 2 10 . 3 2 1 1 1GL CME C 13 65.69 0.080 . 1 . . . . . . . . 4746 2 11 . 3 2 1 1 1GL HM4 H 1 4.76 0.013 . 1 . . . . . . . . 4746 2 12 . 3 2 1 1 1GL C5 C 13 72.84 0.144 . 1 . . . . . . . . 4746 2 13 . 3 2 1 1 1GL H5 H 1 7.31 0.028 . 1 . . . . . . . . 4746 2 14 . 3 2 1 1 1GL C6 C 13 21.50 0.107 . 1 . . . . . . . . 4746 2 15 . 3 2 1 1 1GL HM6 H 1 3.21 0.022 . 1 . . . . . . . . 4746 2 16 . 3 2 2 2 2GL C1 C 13 112.40 0.181 . 1 . . . . . . . . 4746 2 17 . 3 2 2 2 2GL H1 H 1 18.13 0.041 . 1 . . . . . . . . 4746 2 18 . 3 2 2 2 2GL C2 C 13 44.61 0.134 . 1 . . . . . . . . 4746 2 19 . 3 2 2 2 2GL H2A H 1 10.49 0.030 . 1 . . . . . . . . 4746 2 20 . 3 2 2 2 2GL H2E H 1 10.64 0.042 . 1 . . . . . . . . 4746 2 21 . 3 2 2 2 2GL C3 C 13 76.68 0.185 . 1 . . . . . . . . 4746 2 22 . 3 2 2 2 2GL H3 H 1 9.77 0.033 . 1 . . . . . . . . 4746 2 23 . 3 2 2 2 2GL C4 C 13 76.79 0.073 . 1 . . . . . . . . 4746 2 24 . 3 2 2 2 2GL H4 H 1 9.90 0.018 . 1 . . . . . . . . 4746 2 25 . 3 2 2 2 2GL CME C 13 27.54 0.082 . 1 . . . . . . . . 4746 2 26 . 3 2 2 2 2GL HM4 H 1 6.46 0.017 . 1 . . . . . . . . 4746 2 27 . 3 2 2 2 2GL C5 C 13 80.49 0.129 . 1 . . . . . . . . 4746 2 28 . 3 2 2 2 2GL H5 H 1 11.20 0.031 . 1 . . . . . . . . 4746 2 29 . 3 2 2 2 2GL C6 C 13 25.97 0.106 . 1 . . . . . . . . 4746 2 30 . 3 2 2 2 2GL HM6 H 1 7.48 0.024 . 1 . . . . . . . . 4746 2 31 . 3 2 3 3 DXB H2 H 1 -59.28 0.375 . 1 . . . . . . . . 4746 2 32 . 3 2 3 3 DXB H3 H 1 -19.06 0.135 . 1 . . . . . . . . 4746 2 33 . 3 2 3 3 DXB H4A H 1 -8.82 0.111 . 1 . . . . . . . . 4746 2 34 . 3 2 3 3 DXB H4E H 1 -1.41 0.066 . 1 . . . . . . . . 4746 2 35 . 3 2 3 3 DXB H5 H 1 32.16 0.057 . 1 . . . . . . . . 4746 2 36 . 3 2 3 3 DXB CC7 C 13 36.67 0.331 . 1 . . . . . . . . 4746 2 37 . 3 2 3 3 DXB HM7 H 1 26.93 0.084 . 1 . . . . . . . . 4746 2 38 . 3 2 3 3 DXB H10 H 1 15.25 0.074 . 1 . . . . . . . . 4746 2 39 . 3 2 3 3 DXB C1S C 13 118.15 0.227 . 1 . . . . . . . . 4746 2 40 . 3 2 3 3 DXB HS1 H 1 -11.45 0.056 . 1 . . . . . . . . 4746 2 41 . 3 2 3 3 DXB CME C 13 51.55 0.111 . 1 . . . . . . . . 4746 2 42 . 3 2 3 3 DXB HM1 H 1 -5.60 0.028 . 1 . . . . . . . . 4746 2 43 . 3 2 3 3 DXB C3S C 13 74.50 0.098 . 1 . . . . . . . . 4746 2 44 . 3 2 3 3 DXB HS3 H 1 -3.21 0.024 . 1 . . . . . . . . 4746 2 45 . 3 2 3 3 DXB C4S C 13 65.69 0.139 . 1 . . . . . . . . 4746 2 46 . 3 2 3 3 DXB HS4 H 1 -1.69 0.033 . 1 . . . . . . . . 4746 2 47 . 3 2 3 3 DXB C5S C 13 16.72 0.107 . 1 . . . . . . . . 4746 2 48 . 3 2 3 3 DXB HM5 H 1 -3.16 0.021 . 1 . . . . . . . . 4746 2 49 . 3 2 4 4 1AR C1 C 13 102.98 0.125 . 1 . . . . . . . . 4746 2 50 . 3 2 4 4 1AR H1 H 1 14.84 0.027 . 1 . . . . . . . . 4746 2 51 . 3 2 4 4 1AR C2 C 13 51.90 0.097 . 1 . . . . . . . . 4746 2 52 . 3 2 4 4 1AR H2A H 1 6.98 0.031 . 1 . . . . . . . . 4746 2 53 . 3 2 4 4 1AR H2E H 1 6.90 0.024 . 1 . . . . . . . . 4746 2 54 . 3 2 4 4 1AR CC3 C 13 28.47 0.086 . 1 . . . . . . . . 4746 2 55 . 3 2 4 4 1AR HM3 H 1 6.03 0.020 . 1 . . . . . . . . 4746 2 56 . 3 2 4 4 1AR C4 C 13 87.58 0.124 . 1 . . . . . . . . 4746 2 57 . 3 2 4 4 1AR H4 H 1 9.29 0.025 . 1 . . . . . . . . 4746 2 58 . 3 2 4 4 1AR CME C 13 25.89 0.102 . 1 . . . . . . . . 4746 2 59 . 3 2 4 4 1AR HM4 H 1 4.78 0.009 . 1 . . . . . . . . 4746 2 60 . 3 2 4 4 1AR C5 C 13 76.14 0.172 . 1 . . . . . . . . 4746 2 61 . 3 2 4 4 1AR H5 H 1 12.05 0.032 . 1 . . . . . . . . 4746 2 62 . 3 2 4 4 1AR C6 C 13 27.73 0.150 . 1 . . . . . . . . 4746 2 63 . 3 2 4 4 1AR HM6 H 1 8.31 0.025 . 1 . . . . . . . . 4746 2 64 . 3 2 5 5 DDA H1 H 1 45.07 0.160 . 1 . . . . . . . . 4746 2 65 . 3 2 5 5 DDA C2 C 13 56.80 0.195 . 1 . . . . . . . . 4746 2 66 . 3 2 5 5 DDA H2A H 1 13.46 0.051 . 1 . . . . . . . . 4746 2 67 . 3 2 5 5 DDA H2E H 1 23.17 0.516 . 1 . . . . . . . . 4746 2 68 . 3 2 5 5 DDA C3 C 13 89.42 0.100 . 1 . . . . . . . . 4746 2 69 . 3 2 5 5 DDA H3 H 1 21.82 0.055 . 1 . . . . . . . . 4746 2 70 . 3 2 5 5 DDA C4 C 13 90.11 0.137 . 1 . . . . . . . . 4746 2 71 . 3 2 5 5 DDA H4 H 1 12.13 0.036 . 1 . . . . . . . . 4746 2 72 . 3 2 5 5 DDA HO4 H 1 14.63 0.045 . 1 . . . . . . . . 4746 2 73 . 3 2 5 5 DDA C5 C 13 88.35 0.100 . 1 . . . . . . . . 4746 2 74 . 3 2 5 5 DDA H5 H 1 22.68 0.058 . 1 . . . . . . . . 4746 2 75 . 3 2 5 5 DDA C6 C 13 29.64 0.114 . 1 . . . . . . . . 4746 2 76 . 3 2 5 5 DDA HM6 H 1 9.64 0.024 . 1 . . . . . . . . 4746 2 77 . 3 2 6 6 DDA C4 C 13 84.40 0.150 . 1 . . . . . . . . 4746 2 78 . 3 2 6 6 DDA H4 H 1 5.96 0.048 . 1 . . . . . . . . 4746 2 79 . 3 2 6 6 DDA C6 C 13 14.66 0.189 . 1 . . . . . . . . 4746 2 80 . 3 2 6 6 DDA HM6 H 1 -3.84 0.034 . 1 . . . . . . . . 4746 2 stop_ save_