################################### # 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 4753 _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 . 4753 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 7.68 0.011 . 1 . . . . . . . . 4753 1 2 . 1 1 1 1 DT H71 H 1 1.75 0.010 . 1 . . . . . . . . 4753 1 3 . 1 1 1 1 DT H72 H 1 1.75 0.010 . 1 . . . . . . . . 4753 1 4 . 1 1 1 1 DT H73 H 1 1.75 0.010 . 1 . . . . . . . . 4753 1 5 . 1 1 1 1 DT C6 C 13 139.66 0.067 . 1 . . . . . . . . 4753 1 6 . 1 1 1 1 DT C7 C 13 14.38 0.077 . 1 . . . . . . . . 4753 1 7 . 1 1 1 1 DT H1' H 1 6.03 0.014 . 1 . . . . . . . . 4753 1 8 . 1 1 1 1 DT H2' H 1 2.33 0.023 . 1 . . . . . . . . 4753 1 9 . 1 1 1 1 DT H2'' H 1 2.62 0.027 . 1 . . . . . . . . 4753 1 10 . 1 1 1 1 DT H3' H 1 4.74 0.015 . 1 . . . . . . . . 4753 1 11 . 1 1 1 1 DT H4' H 1 4.14 0.012 . 1 . . . . . . . . 4753 1 12 . 1 1 1 1 DT H5' H 1 3.81 0.026 . 1 . . . . . . . . 4753 1 13 . 1 1 1 1 DT H5'' H 1 3.81 0.026 . 1 . . . . . . . . 4753 1 14 . 1 1 1 1 DT C1' C 13 87.81 0.092 . 1 . . . . . . . . 4753 1 15 . 1 1 1 1 DT C2' C 13 40.54 0.181 . 1 . . . . . . . . 4753 1 16 . 1 1 1 1 DT C3' C 13 77.20 0.114 . 1 . . . . . . . . 4753 1 17 . 1 1 1 1 DT C4' C 13 88.49 0.098 . 1 . . . . . . . . 4753 1 18 . 1 1 1 1 DT C5' C 13 63.32 0.131 . 1 . . . . . . . . 4753 1 19 . 1 1 2 2 DT H6 H 1 7.70 0.012 . 1 . . . . . . . . 4753 1 20 . 1 1 2 2 DT H71 H 1 1.80 0.014 . 1 . . . . . . . . 4753 1 21 . 1 1 2 2 DT H72 H 1 1.80 0.014 . 1 . . . . . . . . 4753 1 22 . 1 1 2 2 DT H73 H 1 1.80 0.014 . 1 . . . . . . . . 4753 1 23 . 1 1 2 2 DT C6 C 13 139.67 0.076 . 1 . . . . . . . . 4753 1 24 . 1 1 2 2 DT C7 C 13 14.57 0.089 . 1 . . . . . . . . 4753 1 25 . 1 1 2 2 DT H1' H 1 6.04 0.019 . 1 . . . . . . . . 4753 1 26 . 1 1 2 2 DT H2' H 1 2.63 0.023 . 1 . . . . . . . . 4753 1 27 . 1 1 2 2 DT H2'' H 1 2.58 0.024 . 1 . . . . . . . . 4753 1 28 . 1 1 2 2 DT H3' H 1 4.96 0.015 . 1 . . . . . . . . 4753 1 29 . 1 1 2 2 DT H4' H 1 4.32 0.013 . 1 . . . . . . . . 4753 1 30 . 1 1 2 2 DT H5' H 1 4.19 0.015 . 1 . . . . . . . . 4753 1 31 . 1 1 2 2 DT H5'' H 1 4.19 0.015 . 1 . . . . . . . . 4753 1 32 . 1 1 2 2 DT C1' C 13 86.74 0.097 . 1 . . . . . . . . 4753 1 33 . 1 1 2 2 DT C2' C 13 40.56 0.182 . 1 . . . . . . . . 4753 1 34 . 1 1 2 2 DT C3' C 13 76.88 0.103 . 1 . . . . . . . . 4753 1 35 . 1 1 2 2 DT C4' C 13 86.07 0.102 . 1 . . . . . . . . 4753 1 36 . 1 1 2 2 DT C5' C 13 67.33 0.101 . 1 . . . . . . . . 4753 1 37 . 1 1 2 2 DT P P 31 -3.78 0.020 . 1 . . . . . . . . 4753 1 38 . 1 1 3 3 DG H1 H 1 12.83 0.015 . 1 . . . . . . . . 4753 1 39 . 1 1 3 3 DG H21 H 1 8.73 0.090 . 1 . . . . . . . . 4753 1 40 . 1 1 3 3 DG H22 H 1 5.84 0.090 . 1 . . . . . . . . 4753 1 41 . 1 1 3 3 DG H8 H 1 7.83 0.011 . 1 . . . . . . . . 4753 1 42 . 1 1 3 3 DG C8 C 13 137.56 0.133 . 1 . . . . . . . . 4753 1 43 . 1 1 3 3 DG H1' H 1 6.35 0.014 . 1 . . . . . . . . 4753 1 44 . 1 1 3 3 DG H2' H 1 3.11 0.026 . 1 . . . . . . . . 4753 1 45 . 1 1 3 3 DG H2'' H 1 2.39 0.026 . 1 . . . . . . . . 4753 1 46 . 1 1 3 3 DG H3' H 1 4.86 0.020 . 1 . . . . . . . . 4753 1 47 . 1 1 3 3 DG H4' H 1 4.33 0.018 . 1 . . . . . . . . 4753 1 48 . 1 1 3 3 DG H5' H 1 4.38 0.013 . 1 . . . . . . . . 4753 1 49 . 1 1 3 3 DG H5'' H 1 4.28 0.019 . 1 . . . . . . . . 4753 1 50 . 1 1 3 3 DG C1' C 13 86.35 0.099 . 1 . . . . . . . . 4753 1 51 . 1 1 3 3 DG C2' C 13 41.84 0.164 . 1 . . . . . . . . 4753 1 52 . 1 1 3 3 DG C3' C 13 73.93 0.139 . 1 . . . . . . . . 4753 1 53 . 1 1 3 3 DG C4' C 13 85.44 0.119 . 1 . . . . . . . . 4753 1 54 . 1 1 3 3 DG C5' C 13 66.76 0.207 . 1 . . . . . . . . 4753 1 55 . 1 1 3 3 DG P P 31 -3.28 0.030 . 1 . . . . . . . . 4753 1 56 . 1 1 4 4 DG H1 H 1 12.76 0.017 . 1 . . . . . . . . 4753 1 57 . 1 1 4 4 DG H21 H 1 8.21 0.022 . 1 . . . . . . . . 4753 1 58 . 1 1 4 4 DG H22 H 1 6.37 0.027 . 1 . . . . . . . . 4753 1 59 . 1 1 4 4 DG H8 H 1 7.21 0.017 . 1 . . . . . . . . 4753 1 60 . 1 1 4 4 DG C8 C 13 136.82 0.133 . 1 . . . . . . . . 4753 1 61 . 1 1 4 4 DG H1' H 1 5.67 0.020 . 1 . . . . . . . . 4753 1 62 . 1 1 4 4 DG H2' H 1 2.77 0.024 . 1 . . . . . . . . 4753 1 63 . 1 1 4 4 DG H2'' H 1 2.39 0.019 . 1 . . . . . . . . 4753 1 64 . 1 1 4 4 DG H3' H 1 4.21 0.028 . 1 . . . . . . . . 4753 1 65 . 1 1 4 4 DG H4' H 1 3.86 0.019 . 1 . . . . . . . . 4753 1 66 . 1 1 4 4 DG H5' H 1 4.23 0.019 . 1 . . . . . . . . 4753 1 67 . 1 1 4 4 DG H5'' H 1 4.07 0.026 . 1 . . . . . . . . 4753 1 68 . 1 1 4 4 DG C1' C 13 87.51 0.105 . 1 . . . . . . . . 4753 1 69 . 1 1 4 4 DG C2' C 13 44.38 0.133 . 1 . . . . . . . . 4753 1 70 . 1 1 4 4 DG C3' C 13 73.49 0.259 . 1 . . . . . . . . 4753 1 71 . 1 1 4 4 DG C4' C 13 87.21 0.157 . 1 . . . . . . . . 4753 1 72 . 1 1 4 4 DG C5' C 13 69.18 0.387 . 1 . . . . . . . . 4753 1 73 . 1 1 4 4 DG P P 31 -3.48 0.030 . 1 . . . . . . . . 4753 1 74 . 1 1 5 5 DC H41 H 1 6.81 0.027 . 1 . . . . . . . . 4753 1 75 . 1 1 5 5 DC H42 H 1 8.29 0.028 . 1 . . . . . . . . 4753 1 76 . 1 1 5 5 DC H5 H 1 5.28 0.018 . 1 . . . . . . . . 4753 1 77 . 1 1 5 5 DC H6 H 1 7.15 0.017 . 1 . . . . . . . . 4753 1 78 . 1 1 5 5 DC C5 C 13 97.36 0.118 . 1 . . . . . . . . 4753 1 79 . 1 1 5 5 DC C6 C 13 141.57 0.131 . 1 . . . . . . . . 4753 1 80 . 1 1 5 5 DC H1' H 1 5.68 0.014 . 1 . . . . . . . . 4753 1 81 . 1 1 5 5 DC H2' H 1 1.71 0.031 . 1 . . . . . . . . 4753 1 82 . 1 1 5 5 DC H2'' H 1 2.13 0.019 . 1 . . . . . . . . 4753 1 83 . 1 1 5 5 DC H3' H 1 4.16 0.022 . 1 . . . . . . . . 4753 1 84 . 1 1 5 5 DC H4' H 1 1.58 0.022 . 1 . . . . . . . . 4753 1 85 . 1 1 5 5 DC H5' H 1 3.60 0.023 . 1 . . . . . . . . 4753 1 86 . 1 1 5 5 DC H5'' H 1 3.31 0.022 . 1 . . . . . . . . 4753 1 87 . 1 1 5 5 DC C1' C 13 88.12 0.118 . 1 . . . . . . . . 4753 1 88 . 1 1 5 5 DC C3' C 13 72.97 0.111 . 1 . . . . . . . . 4753 1 89 . 1 1 5 5 DC C4' C 13 83.93 0.116 . 1 . . . . . . . . 4753 1 90 . 1 1 5 5 DC C5' C 13 63.01 0.122 . 1 . . . . . . . . 4753 1 91 . 1 1 5 5 DC P P 31 -4.66 0.020 . 1 . . . . . . . . 4753 1 92 . 1 1 6 6 DC H41 H 1 6.59 0.027 . 1 . . . . . . . . 4753 1 93 . 1 1 6 6 DC H42 H 1 8.46 0.027 . 1 . . . . . . . . 4753 1 94 . 1 1 6 6 DC H5 H 1 5.51 0.020 . 1 . . . . . . . . 4753 1 95 . 1 1 6 6 DC H6 H 1 7.56 0.016 . 1 . . . . . . . . 4753 1 96 . 1 1 6 6 DC C5 C 13 98.13 0.121 . 1 . . . . . . . . 4753 1 97 . 1 1 6 6 DC C6 C 13 142.42 0.138 . 1 . . . . . . . . 4753 1 98 . 1 1 6 6 DC H1' H 1 6.19 0.015 . 1 . . . . . . . . 4753 1 99 . 1 1 6 6 DC H2' H 1 2.10 0.029 . 1 . . . . . . . . 4753 1 100 . 1 1 6 6 DC H2'' H 1 2.35 0.023 . 1 . . . . . . . . 4753 1 101 . 1 1 6 6 DC H3' H 1 4.76 0.015 . 1 . . . . . . . . 4753 1 102 . 1 1 6 6 DC H4' H 1 4.61 0.015 . 1 . . . . . . . . 4753 1 103 . 1 1 6 6 DC H5' H 1 3.45 0.025 . 1 . . . . . . . . 4753 1 104 . 1 1 6 6 DC H5'' H 1 4.21 0.023 . 1 . . . . . . . . 4753 1 105 . 1 1 6 6 DC C1' C 13 88.53 0.094 . 1 . . . . . . . . 4753 1 106 . 1 1 6 6 DC C2' C 13 42.27 0.197 . 1 . . . . . . . . 4753 1 107 . 1 1 6 6 DC C3' C 13 76.64 0.133 . 1 . . . . . . . . 4753 1 108 . 1 1 6 6 DC C4' C 13 86.15 0.119 . 1 . . . . . . . . 4753 1 109 . 1 1 6 6 DC C5' C 13 66.39 0.133 . 1 . . . . . . . . 4753 1 110 . 1 1 6 6 DC P P 31 -4.79 0.030 . 1 . . . . . . . . 4753 1 111 . 1 1 7 7 DA H2 H 1 7.42 0.014 . 1 . . . . . . . . 4753 1 112 . 1 1 7 7 DA H8 H 1 8.18 0.011 . 1 . . . . . . . . 4753 1 113 . 1 1 7 7 DA C2 C 13 154.33 0.106 . 1 . . . . . . . . 4753 1 114 . 1 1 7 7 DA C8 C 13 141.83 0.102 . 1 . . . . . . . . 4753 1 115 . 1 1 7 7 DA H1' H 1 6.11 0.019 . 1 . . . . . . . . 4753 1 116 . 1 1 7 7 DA H2' H 1 2.64 0.031 . 1 . . . . . . . . 4753 1 117 . 1 1 7 7 DA H2'' H 1 2.86 0.028 . 1 . . . . . . . . 4753 1 118 . 1 1 7 7 DA H3' H 1 5.02 0.013 . 1 . . . . . . . . 4753 1 119 . 1 1 7 7 DA H4' H 1 4.26 0.013 . 1 . . . . . . . . 4753 1 120 . 1 1 7 7 DA H5' H 1 3.83 0.023 . 1 . . . . . . . . 4753 1 121 . 1 1 7 7 DA H5'' H 1 4.14 0.019 . 1 . . . . . . . . 4753 1 122 . 1 1 7 7 DA C1' C 13 85.71 0.137 . 1 . . . . . . . . 4753 1 123 . 1 1 7 7 DA C2' C 13 41.67 0.133 . 1 . . . . . . . . 4753 1 124 . 1 1 7 7 DA C3' C 13 81.69 0.094 . 1 . . . . . . . . 4753 1 125 . 1 1 7 7 DA C4' C 13 88.04 0.106 . 1 . . . . . . . . 4753 1 126 . 1 1 7 7 DA C5' C 13 68.76 0.152 . 1 . . . . . . . . 4753 1 127 . 1 1 7 7 DA P P 31 -4.66 0.020 . 1 . . . . . . . . 4753 1 128 . 1 1 8 8 DA H2 H 1 7.78 0.014 . 1 . . . . . . . . 4753 1 129 . 1 1 8 8 DA H8 H 1 8.09 0.010 . 1 . . . . . . . . 4753 1 130 . 1 1 8 8 DA C2 C 13 154.92 0.089 . 1 . . . . . . . . 4753 1 131 . 1 1 8 8 DA C8 C 13 141.80 0.082 . 1 . . . . . . . . 4753 1 132 . 1 1 8 8 DA H1' H 1 6.22 0.017 . 1 . . . . . . . . 4753 1 133 . 1 1 8 8 DA H2' H 1 2.62 0.023 . 1 . . . . . . . . 4753 1 134 . 1 1 8 8 DA H2'' H 1 2.34 0.024 . 1 . . . . . . . . 4753 1 135 . 1 1 8 8 DA H3' H 1 4.72 0.015 . 1 . . . . . . . . 4753 1 136 . 1 1 8 8 DA H4' H 1 4.16 0.016 . 1 . . . . . . . . 4753 1 137 . 1 1 8 8 DA H5' H 1 4.28 0.016 . 1 . . . . . . . . 4753 1 138 . 1 1 8 8 DA H5'' H 1 4.28 0.016 . 1 . . . . . . . . 4753 1 139 . 1 1 8 8 DA C1' C 13 84.62 0.106 . 1 . . . . . . . . 4753 1 140 . 1 1 8 8 DA C2' C 13 42.38 0.173 . 1 . . . . . . . . 4753 1 141 . 1 1 8 8 DA C3' C 13 72.71 0.097 . 1 . . . . . . . . 4753 1 142 . 1 1 8 8 DA C4' C 13 87.57 0.102 . 1 . . . . . . . . 4753 1 143 . 1 1 8 8 DA C5' C 13 67.41 0.199 . 1 . . . . . . . . 4753 1 144 . 1 1 8 8 DA P P 31 -4.00 0.020 . 1 . . . . . . . . 4753 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 4753 _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 . 4753 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 96.42 0.095 . 1 . . . . . . . . 4753 2 2 . 3 2 1 1 1GL H1 H 1 5.22 0.011 . 1 . . . . . . . . 4753 2 3 . 3 2 1 1 1GL C2 C 13 33.62 0.199 . 1 . . . . . . . . 4753 2 4 . 3 2 1 1 1GL H2A H 1 1.85 0.025 . 1 . . . . . . . . 4753 2 5 . 3 2 1 1 1GL H2E H 1 1.57 0.021 . 1 . . . . . . . . 4753 2 6 . 3 2 1 1 1GL C3 C 13 68.67 0.208 . 1 . . . . . . . . 4753 2 7 . 3 2 1 1 1GL H3 H 1 4.13 0.024 . 1 . . . . . . . . 4753 2 8 . 3 2 1 1 1GL C4 C 13 83.86 0.089 . 1 . . . . . . . . 4753 2 9 . 3 2 1 1 1GL H4 H 1 3.53 0.011 . 1 . . . . . . . . 4753 2 10 . 3 2 1 1 1GL CME C 13 64.46 0.063 . 1 . . . . . . . . 4753 2 11 . 3 2 1 1 1GL HM4 H 1 3.61 0.010 . 1 . . . . . . . . 4753 2 12 . 3 2 1 1 1GL C5 C 13 70.16 0.127 . 1 . . . . . . . . 4753 2 13 . 3 2 1 1 1GL H5 H 1 3.94 0.017 . 1 . . . . . . . . 4753 2 14 . 3 2 1 1 1GL C6 C 13 19.48 0.094 . 1 . . . . . . . . 4753 2 15 . 3 2 1 1 1GL HM6 H 1 1.32 0.013 . 1 . . . . . . . . 4753 2 16 . 3 2 2 2 2GL C1 C 13 100.21 0.127 . 1 . . . . . . . . 4753 2 17 . 3 2 2 2 2GL H1 H 1 5.69 0.019 . 1 . . . . . . . . 4753 2 18 . 3 2 2 2 2GL C2 C 13 36.26 0.199 . 1 . . . . . . . . 4753 2 19 . 3 2 2 2 2GL H2A H 1 2.13 0.028 . 1 . . . . . . . . 4753 2 20 . 3 2 2 2 2GL H2E H 1 2.43 0.020 . 1 . . . . . . . . 4753 2 21 . 3 2 2 2 2GL C3 C 13 70.79 0.197 . 1 . . . . . . . . 4753 2 22 . 3 2 2 2 2GL H3 H 1 4.39 0.023 . 1 . . . . . . . . 4753 2 23 . 3 2 2 2 2GL C4 C 13 70.98 0.092 . 1 . . . . . . . . 4753 2 24 . 3 2 2 2 2GL H4 H 1 5.33 0.011 . 1 . . . . . . . . 4753 2 25 . 3 2 2 2 2GL CME C 13 23.43 0.055 . 1 . . . . . . . . 4753 2 26 . 3 2 2 2 2GL HM4 H 1 2.38 0.010 . 1 . . . . . . . . 4753 2 27 . 3 2 2 2 2GL C5 C 13 70.87 0.099 . 1 . . . . . . . . 4753 2 28 . 3 2 2 2 2GL H5 H 1 4.15 0.017 . 1 . . . . . . . . 4753 2 29 . 3 2 2 2 2GL C6 C 13 19.61 0.097 . 1 . . . . . . . . 4753 2 30 . 3 2 2 2 2GL HM6 H 1 1.42 0.014 . 1 . . . . . . . . 4753 2 31 . 3 2 3 3 DXB C2 C 13 80.82 0.160 . 1 . . . . . . . . 4753 2 32 . 3 2 3 3 DXB H2 H 1 4.59 0.022 . 1 . . . . . . . . 4753 2 33 . 3 2 3 3 DXB H3 H 1 2.77 0.027 . 1 . . . . . . . . 4753 2 34 . 3 2 3 3 DXB C4 C 13 30.63 0.153 . 1 . . . . . . . . 4753 2 35 . 3 2 3 3 DXB H4A H 1 2.77 0.021 . 2 . . . . . . . . 4753 2 36 . 3 2 3 3 DXB H4E H 1 2.57 0.025 . 2 . . . . . . . . 4753 2 37 . 3 2 3 3 DXB C5 C 13 102.55 0.096 . 1 . . . . . . . . 4753 2 38 . 3 2 3 3 DXB H5 H 1 6.91 0.012 . 1 . . . . . . . . 4753 2 39 . 3 2 3 3 DXB CC7 C 13 13.02 0.074 . 1 . . . . . . . . 4753 2 40 . 3 2 3 3 DXB HM7 H 1 2.60 0.012 . 1 . . . . . . . . 4753 2 41 . 3 2 3 3 DXB C10 C 13 114.94 0.083 . 1 . . . . . . . . 4753 2 42 . 3 2 3 3 DXB H10 H 1 6.61 0.010 . 1 . . . . . . . . 4753 2 43 . 3 2 3 3 DXB C1S C 13 85.15 0.094 . 1 . . . . . . . . 4753 2 44 . 3 2 3 3 DXB HS1 H 1 4.96 0.011 . 1 . . . . . . . . 4753 2 45 . 3 2 3 3 DXB CME C 13 61.48 0.111 . 1 . . . . . . . . 4753 2 46 . 3 2 3 3 DXB HM1 H 1 3.41 0.010 . 1 . . . . . . . . 4753 2 47 . 3 2 3 3 DXB C3S C 13 82.35 0.082 . 1 . . . . . . . . 4753 2 48 . 3 2 3 3 DXB HS3 H 1 4.19 0.021 . 1 . . . . . . . . 4753 2 49 . 3 2 3 3 DXB C4S C 13 71.43 0.102 . 1 . . . . . . . . 4753 2 50 . 3 2 3 3 DXB HS4 H 1 4.27 0.014 . 1 . . . . . . . . 4753 2 51 . 3 2 3 3 DXB C5S C 13 21.53 0.083 . 1 . . . . . . . . 4753 2 52 . 3 2 3 3 DXB HM5 H 1 1.33 0.015 . 1 . . . . . . . . 4753 2 53 . 3 2 4 4 1AR C1 C 13 94.22 0.110 . 1 . . . . . . . . 4753 2 54 . 3 2 4 4 1AR H1 H 1 5.09 0.013 . 1 . . . . . . . . 4753 2 55 . 3 2 4 4 1AR C2 C 13 46.46 0.099 . 1 . . . . . . . . 4753 2 56 . 3 2 4 4 1AR H2A H 1 2.50 0.027 . 1 . . . . . . . . 4753 2 57 . 3 2 4 4 1AR H2E H 1 2.16 0.024 . 1 . . . . . . . . 4753 2 58 . 3 2 4 4 1AR CC3 C 13 23.99 0.093 . 1 . . . . . . . . 4753 2 59 . 3 2 4 4 1AR HM3 H 1 1.55 0.013 . 1 . . . . . . . . 4753 2 60 . 3 2 4 4 1AR C4 C 13 82.73 0.099 . 1 . . . . . . . . 4753 2 61 . 3 2 4 4 1AR H4 H 1 5.14 0.019 . 1 . . . . . . . . 4753 2 62 . 3 2 4 4 1AR CME C 13 23.33 0.089 . 1 . . . . . . . . 4753 2 63 . 3 2 4 4 1AR HM4 H 1 2.30 0.009 . 1 . . . . . . . . 4753 2 64 . 3 2 4 4 1AR C5 C 13 68.94 0.110 . 1 . . . . . . . . 4753 2 65 . 3 2 4 4 1AR H5 H 1 4.32 0.020 . 1 . . . . . . . . 4753 2 66 . 3 2 4 4 1AR C6 C 13 21.00 0.123 . 1 . . . . . . . . 4753 2 67 . 3 2 4 4 1AR HM6 H 1 1.70 0.015 . 1 . . . . . . . . 4753 2 68 . 3 2 5 5 DDA C1 C 13 101.18 0.109 . 1 . . . . . . . . 4753 2 69 . 3 2 5 5 DDA H1 H 1 2.56 0.022 . 1 . . . . . . . . 4753 2 70 . 3 2 5 5 DDA C2 C 13 38.06 0.175 . 1 . . . . . . . . 4753 2 71 . 3 2 5 5 DDA H2A H 1 1.11 0.025 . 1 . . . . . . . . 4753 2 72 . 3 2 5 5 DDA H2E H 1 2.08 0.022 . 1 . . . . . . . . 4753 2 73 . 3 2 5 5 DDA C3 C 13 74.51 0.093 . 1 . . . . . . . . 4753 2 74 . 3 2 5 5 DDA H3 H 1 3.65 0.020 . 1 . . . . . . . . 4753 2 75 . 3 2 5 5 DDA C4 C 13 77.98 0.136 . 1 . . . . . . . . 4753 2 76 . 3 2 5 5 DDA H4 H 1 3.01 0.018 . 1 . . . . . . . . 4753 2 77 . 3 2 5 5 DDA HO4 H 1 3.82 0.020 . 1 . . . . . . . . 4753 2 78 . 3 2 5 5 DDA C5 C 13 73.56 0.135 . 1 . . . . . . . . 4753 2 79 . 3 2 5 5 DDA H5 H 1 3.25 0.023 . 1 . . . . . . . . 4753 2 80 . 3 2 5 5 DDA C6 C 13 20.01 0.100 . 1 . . . . . . . . 4753 2 81 . 3 2 5 5 DDA HM6 H 1 1.26 0.015 . 1 . . . . . . . . 4753 2 82 . 3 2 6 6 DDA C1 C 13 104.44 0.171 . 1 . . . . . . . . 4753 2 83 . 3 2 6 6 DDA H1 H 1 4.86 0.019 . 1 . . . . . . . . 4753 2 84 . 3 2 6 6 DDA C2 C 13 40.13 0.133 . 1 . . . . . . . . 4753 2 85 . 3 2 6 6 DDA H2A H 1 1.78 0.029 . 1 . . . . . . . . 4753 2 86 . 3 2 6 6 DDA H2E H 1 2.40 0.022 . 1 . . . . . . . . 4753 2 87 . 3 2 6 6 DDA C3 C 13 85.15 0.098 . 1 . . . . . . . . 4753 2 88 . 3 2 6 6 DDA H3 H 1 2.25 0.024 . 1 . . . . . . . . 4753 2 89 . 3 2 6 6 DDA C4 C 13 77.68 0.112 . 1 . . . . . . . . 4753 2 90 . 3 2 6 6 DDA H4 H 1 2.95 0.019 . 1 . . . . . . . . 4753 2 91 . 3 2 6 6 DDA C5 C 13 74.34 0.162 . 1 . . . . . . . . 4753 2 92 . 3 2 6 6 DDA H5 H 1 2.88 0.023 . 1 . . . . . . . . 4753 2 93 . 3 2 6 6 DDA C6 C 13 20.01 0.100 . 1 . . . . . . . . 4753 2 94 . 3 2 6 6 DDA HM6 H 1 1.26 0.013 . 1 . . . . . . . . 4753 2 stop_ save_