################################### # 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 53697 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 15C_D2O _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 3 '2D 1H-31P COSY' . . . 53697 1 4 '2D 1H-1H NOESY' . . . 53697 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53697 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 DG H1' H 1 6.103 0.01 . 1 . . . . . 1 DG H1' . 53697 1 2 . 1 . 1 1 1 DG H2' H 1 2.807 0.01 . 1 . . . . . 1 DG H2' . 53697 1 3 . 1 . 1 1 1 DG H2'' H 1 2.966 0.01 . 1 . . . . . 1 DG H2'' . 53697 1 4 . 1 . 1 1 1 DG H3' H 1 5.014 0.01 . 1 . . . . . 1 DG H3' . 53697 1 5 . 1 . 1 1 1 DG H4' H 1 4.387 0.01 . 1 . . . . . 1 DG H4' . 53697 1 6 . 1 . 1 1 1 DG H5' H 1 3.956 0.01 . 2 . . . . . 1 DG H5' . 53697 1 7 . 1 . 1 1 1 DG H5'' H 1 3.913 0.01 . 2 . . . . . 1 DG H5'' . 53697 1 8 . 1 . 1 1 1 DG H8 H 1 7.491 0.01 . 1 . . . . . 1 DG H8 . 53697 1 9 . 1 . 1 2 2 DG H1' H 1 6.043 0.01 . 1 . . . . . 2 DG H1' . 53697 1 10 . 1 . 1 2 2 DG H2' H 1 2.679 0.01 . 1 . . . . . 2 DG H2' . 53697 1 11 . 1 . 1 2 2 DG H2'' H 1 2.486 0.01 . 1 . . . . . 2 DG H2'' . 53697 1 12 . 1 . 1 2 2 DG H3' H 1 5.091 0.01 . 1 . . . . . 2 DG H3' . 53697 1 13 . 1 . 1 2 2 DG H4' H 1 4.497 0.01 . 1 . . . . . 2 DG H4' . 53697 1 14 . 1 . 1 2 2 DG H5' H 1 4.265 0.01 . 2 . . . . . 2 DG H5' . 53697 1 15 . 1 . 1 2 2 DG H5'' H 1 4.234 0.01 . 2 . . . . . 2 DG H5'' . 53697 1 16 . 1 . 1 2 2 DG H8 H 1 8.198 0.01 . 1 . . . . . 2 DG H8 . 53697 1 17 . 1 . 1 2 2 DG P P 31 -4.493 0.05 . 1 . . . . . 2 DG P . 53697 1 18 . 1 . 1 3 3 DT H1' H 1 6.147 0.01 . 1 . . . . . 3 DT H1' . 53697 1 19 . 1 . 1 3 3 DT H2' H 1 2.299 0.01 . 1 . . . . . 3 DT H2' . 53697 1 20 . 1 . 1 3 3 DT H2'' H 1 2.482 0.01 . 1 . . . . . 3 DT H2'' . 53697 1 21 . 1 . 1 3 3 DT H3' H 1 4.835 0.01 . 1 . . . . . 3 DT H3' . 53697 1 22 . 1 . 1 3 3 DT H4' H 1 4.346 0.01 . 1 . . . . . 3 DT H4' . 53697 1 23 . 1 . 1 3 3 DT H5' H 1 4.285 0.01 . 2 . . . . . 3 DT H5' . 53697 1 24 . 1 . 1 3 3 DT H5'' H 1 4.144 0.01 . 2 . . . . . 3 DT H5'' . 53697 1 25 . 1 . 1 3 3 DT H6 H 1 7.631 0.01 . 1 . . . . . 3 DT H6 . 53697 1 26 . 1 . 1 3 3 DT H71 H 1 1.852 0.01 . 3 . . . . . 3 DT H71 . 53697 1 27 . 1 . 1 3 3 DT H72 H 1 1.852 0.01 . 3 . . . . . 3 DT H72 . 53697 1 28 . 1 . 1 3 3 DT H73 H 1 1.852 0.01 . 3 . . . . . 3 DT H73 . 53697 1 29 . 1 . 1 3 3 DT P P 31 -4.044 0.05 . 1 . . . . . 3 DT P . 53697 1 30 . 1 . 1 4 4 DT H1' H 1 5.747 0.01 . 1 . . . . . 4 DT H1' . 53697 1 31 . 1 . 1 4 4 DT H2' H 1 1.895 0.01 . 1 . . . . . 4 DT H2' . 53697 1 32 . 1 . 1 4 4 DT H2'' H 1 2.302 0.01 . 1 . . . . . 4 DT H2'' . 53697 1 33 . 1 . 1 4 4 DT H3' H 1 4.751 0.01 . 1 . . . . . 4 DT H3' . 53697 1 34 . 1 . 1 4 4 DT H4' H 1 4.312 0.01 . 1 . . . . . 4 DT H4' . 53697 1 35 . 1 . 1 4 4 DT H5' H 1 4.137 0.01 . 2 . . . . . 4 DT H5' . 53697 1 36 . 1 . 1 4 4 DT H5'' H 1 4.093 0.01 . 2 . . . . . 4 DT H5'' . 53697 1 37 . 1 . 1 4 4 DT H6 H 1 7.464 0.01 . 1 . . . . . 4 DT H6 . 53697 1 38 . 1 . 1 4 4 DT H71 H 1 1.829 0.01 . 3 . . . . . 4 DT H71 . 53697 1 39 . 1 . 1 4 4 DT H72 H 1 1.829 0.01 . 3 . . . . . 4 DT H72 . 53697 1 40 . 1 . 1 4 4 DT H73 H 1 1.829 0.01 . 3 . . . . . 4 DT H73 . 53697 1 41 . 1 . 1 4 4 DT P P 31 -4.271 0.05 . 1 . . . . . 4 DT P . 53697 1 42 . 1 . 1 5 5 DT H1' H 1 6.052 0.01 . 1 . . . . . 5 DT H1' . 53697 1 43 . 1 . 1 5 5 DT H2' H 1 2.191 0.01 . 1 . . . . . 5 DT H2' . 53697 1 44 . 1 . 1 5 5 DT H2'' H 1 2.436 0.01 . 1 . . . . . 5 DT H2'' . 53697 1 45 . 1 . 1 5 5 DT H3' H 1 4.690 0.01 . 1 . . . . . 5 DT H3' . 53697 1 46 . 1 . 1 5 5 DT H4' H 1 3.766 0.01 . 1 . . . . . 5 DT H4' . 53697 1 47 . 1 . 1 5 5 DT H5' H 1 3.628 0.01 . 2 . . . . . 5 DT H5' . 53697 1 48 . 1 . 1 5 5 DT H5'' H 1 3.500 0.01 . 2 . . . . . 5 DT H5'' . 53697 1 49 . 1 . 1 5 5 DT H6 H 1 7.518 0.01 . 1 . . . . . 5 DT H6 . 53697 1 50 . 1 . 1 5 5 DT H71 H 1 1.731 0.01 . 3 . . . . . 5 DT H71 . 53697 1 51 . 1 . 1 5 5 DT H72 H 1 1.731 0.01 . 3 . . . . . 5 DT H72 . 53697 1 52 . 1 . 1 5 5 DT H73 H 1 1.731 0.01 . 3 . . . . . 5 DT H73 . 53697 1 53 . 1 . 1 5 5 DT P P 31 -4.691 0.05 . 1 . . . . . 5 DT P . 53697 1 54 . 1 . 1 6 6 DG H1' H 1 6.020 0.01 . 1 . . . . . 6 DG H1' . 53697 1 55 . 1 . 1 6 6 DG H2' H 1 3.375 0.01 . 1 . . . . . 6 DG H2' . 53697 1 56 . 1 . 1 6 6 DG H2'' H 1 2.842 0.01 . 1 . . . . . 6 DG H2'' . 53697 1 57 . 1 . 1 6 6 DG H3' H 1 4.958 0.01 . 1 . . . . . 6 DG H3' . 53697 1 58 . 1 . 1 6 6 DG H4' H 1 4.429 0.01 . 1 . . . . . 6 DG H4' . 53697 1 59 . 1 . 1 6 6 DG H5' H 1 4.659 0.01 . 2 . . . . . 6 DG H5' . 53697 1 60 . 1 . 1 6 6 DG H5'' H 1 4.111 0.01 . 2 . . . . . 6 DG H5'' . 53697 1 61 . 1 . 1 6 6 DG H8 H 1 7.470 0.01 . 1 . . . . . 6 DG H8 . 53697 1 62 . 1 . 1 6 6 DG P P 31 -4.094 0.05 . 1 . . . . . 6 DG P . 53697 1 63 . 1 . 1 7 7 DG H1' H 1 6.093 0.01 . 1 . . . . . 7 DG H1' . 53697 1 64 . 1 . 1 7 7 DG H2' H 1 3.013 0.01 . 1 . . . . . 7 DG H2' . 53697 1 65 . 1 . 1 7 7 DG H2'' H 1 2.455 0.01 . 1 . . . . . 7 DG H2'' . 53697 1 66 . 1 . 1 7 7 DG H3' H 1 5.147 0.01 . 1 . . . . . 7 DG H3' . 53697 1 67 . 1 . 1 7 7 DG H4' H 1 4.466 0.01 . 1 . . . . . 7 DG H4' . 53697 1 68 . 1 . 1 7 7 DG H5' H 1 4.282 0.01 . 2 . . . . . 7 DG H5' . 53697 1 69 . 1 . 1 7 7 DG H8 H 1 8.322 0.01 . 1 . . . . . 7 DG H8 . 53697 1 70 . 1 . 1 7 7 DG P P 31 -4.643 0.05 . 1 . . . . . 7 DG P . 53697 1 71 . 1 . 1 8 8 DT H1' H 1 6.193 0.01 . 1 . . . . . 8 DT H1' . 53697 1 72 . 1 . 1 8 8 DT H2' H 1 2.128 0.01 . 1 . . . . . 8 DT H2' . 53697 1 73 . 1 . 1 8 8 DT H2'' H 1 2.490 0.01 . 1 . . . . . 8 DT H2'' . 53697 1 74 . 1 . 1 8 8 DT H3' H 1 4.882 0.01 . 1 . . . . . 8 DT H3' . 53697 1 75 . 1 . 1 8 8 DT H4' H 1 4.286 0.01 . 1 . . . . . 8 DT H4' . 53697 1 76 . 1 . 1 8 8 DT H5' H 1 4.310 0.01 . 2 . . . . . 8 DT H5' . 53697 1 77 . 1 . 1 8 8 DT H5'' H 1 4.248 0.01 . 2 . . . . . 8 DT H5'' . 53697 1 78 . 1 . 1 8 8 DT H6 H 1 7.863 0.01 . 1 . . . . . 8 DT H6 . 53697 1 79 . 1 . 1 8 8 DT H71 H 1 1.995 0.01 . 3 . . . . . 8 DT H71 . 53697 1 80 . 1 . 1 8 8 DT H72 H 1 1.995 0.01 . 3 . . . . . 8 DT H72 . 53697 1 81 . 1 . 1 8 8 DT H73 H 1 1.995 0.01 . 3 . . . . . 8 DT H73 . 53697 1 82 . 1 . 1 8 8 DT P P 31 -2.887 0.05 . 1 . . . . . 8 DT P . 53697 1 83 . 1 . 1 9 9 DT H1' H 1 5.996 0.01 . 1 . . . . . 9 DT H1' . 53697 1 84 . 1 . 1 9 9 DT H2' H 1 2.051 0.01 . 1 . . . . . 9 DT H2' . 53697 1 85 . 1 . 1 9 9 DT H2'' H 1 2.614 0.01 . 1 . . . . . 9 DT H2'' . 53697 1 86 . 1 . 1 9 9 DT H3' H 1 4.871 0.01 . 1 . . . . . 9 DT H3' . 53697 1 87 . 1 . 1 9 9 DT H4' H 1 4.288 0.01 . 1 . . . . . 9 DT H4' . 53697 1 88 . 1 . 1 9 9 DT H5' H 1 4.110 0.01 . 2 . . . . . 9 DT H5' . 53697 1 89 . 1 . 1 9 9 DT H5'' H 1 3.912 0.01 . 2 . . . . . 9 DT H5'' . 53697 1 90 . 1 . 1 9 9 DT H6 H 1 7.103 0.01 . 1 . . . . . 9 DT H6 . 53697 1 91 . 1 . 1 9 9 DT H71 H 1 1.159 0.01 . 3 . . . . . 9 DT H71 . 53697 1 92 . 1 . 1 9 9 DT H72 H 1 1.159 0.01 . 3 . . . . . 9 DT H72 . 53697 1 93 . 1 . 1 9 9 DT H73 H 1 1.159 0.01 . 3 . . . . . 9 DT H73 . 53697 1 94 . 1 . 1 9 9 DT P P 31 -3.465 0.05 . 1 . . . . . 9 DT P . 53697 1 95 . 1 . 1 10 10 DG H1' H 1 6.095 0.01 . 1 . . . . . 10 DG H1' . 53697 1 96 . 1 . 1 10 10 DG H2' H 1 3.394 0.01 . 1 . . . . . 10 DG H2' . 53697 1 97 . 1 . 1 10 10 DG H2'' H 1 2.934 0.01 . 1 . . . . . 10 DG H2'' . 53697 1 98 . 1 . 1 10 10 DG H3' H 1 4.889 0.01 . 1 . . . . . 10 DG H3' . 53697 1 99 . 1 . 1 10 10 DG H4' H 1 4.466 0.01 . 1 . . . . . 10 DG H4' . 53697 1 100 . 1 . 1 10 10 DG H5' H 1 4.456 0.01 . 2 . . . . . 10 DG H5' . 53697 1 101 . 1 . 1 10 10 DG H5'' H 1 4.273 0.01 . 2 . . . . . 10 DG H5'' . 53697 1 102 . 1 . 1 10 10 DG H8 H 1 7.454 0.01 . 1 . . . . . 10 DG H8 . 53697 1 103 . 1 . 1 10 10 DG P P 31 -3.155 0.05 . 1 . . . . . 10 DG P . 53697 1 104 . 1 . 1 11 11 DG H1' H 1 6.003 0.01 . 1 . . . . . 11 DG H1' . 53697 1 105 . 1 . 1 11 11 DG H2' H 1 2.597 0.01 . 1 . . . . . 11 DG H2' . 53697 1 106 . 1 . 1 11 11 DG H2'' H 1 2.513 0.01 . 1 . . . . . 11 DG H2'' . 53697 1 107 . 1 . 1 11 11 DG H3' H 1 5.053 0.01 . 1 . . . . . 11 DG H3' . 53697 1 108 . 1 . 1 11 11 DG H4' H 1 4.477 0.01 . 1 . . . . . 11 DG H4' . 53697 1 109 . 1 . 1 11 11 DG H5' H 1 4.296 0.01 . 2 . . . . . 11 DG H5' . 53697 1 110 . 1 . 1 11 11 DG H5'' H 1 4.234 0.01 . 2 . . . . . 11 DG H5'' . 53697 1 111 . 1 . 1 11 11 DG H8 H 1 8.126 0.01 . 1 . . . . . 11 DG H8 . 53697 1 112 . 1 . 1 11 11 DG P P 31 -4.530 0.05 . 1 . . . . . 11 DG P . 53697 1 113 . 1 . 1 12 12 DT H1' H 1 6.083 0.01 . 1 . . . . . 12 DT H1' . 53697 1 114 . 1 . 1 12 12 DT H2' H 1 2.229 0.01 . 1 . . . . . 12 DT H2' . 53697 1 115 . 1 . 1 12 12 DT H2'' H 1 2.477 0.01 . 1 . . . . . 12 DT H2'' . 53697 1 116 . 1 . 1 12 12 DT H3' H 1 4.818 0.01 . 1 . . . . . 12 DT H3' . 53697 1 117 . 1 . 1 12 12 DT H4' H 1 4.353 0.01 . 1 . . . . . 12 DT H4' . 53697 1 118 . 1 . 1 12 12 DT H5' H 1 4.286 0.01 . 2 . . . . . 12 DT H5' . 53697 1 119 . 1 . 1 12 12 DT H5'' H 1 4.140 0.01 . 2 . . . . . 12 DT H5'' . 53697 1 120 . 1 . 1 12 12 DT H6 H 1 7.600 0.01 . 1 . . . . . 12 DT H6 . 53697 1 121 . 1 . 1 12 12 DT H71 H 1 1.827 0.01 . 3 . . . . . 12 DT H71 . 53697 1 122 . 1 . 1 12 12 DT H72 H 1 1.827 0.01 . 3 . . . . . 12 DT H72 . 53697 1 123 . 1 . 1 12 12 DT H73 H 1 1.827 0.01 . 3 . . . . . 12 DT H73 . 53697 1 124 . 1 . 1 12 12 DT P P 31 -4.201 0.05 . 1 . . . . . 12 DT P . 53697 1 125 . 1 . 1 13 13 DT H1' H 1 5.837 0.01 . 1 . . . . . 13 DT H1' . 53697 1 126 . 1 . 1 13 13 DT H2' H 1 1.922 0.01 . 1 . . . . . 13 DT H2' . 53697 1 127 . 1 . 1 13 13 DT H2'' H 1 2.276 0.01 . 1 . . . . . 13 DT H2'' . 53697 1 128 . 1 . 1 13 13 DT H3' H 1 4.725 0.01 . 1 . . . . . 13 DT H3' . 53697 1 129 . 1 . 1 13 13 DT H4' H 1 4.273 0.01 . 1 . . . . . 13 DT H4' . 53697 1 130 . 1 . 1 13 13 DT H5' H 1 4.148 0.01 . 2 . . . . . 13 DT H5' . 53697 1 131 . 1 . 1 13 13 DT H5'' H 1 4.083 0.01 . 2 . . . . . 13 DT H5'' . 53697 1 132 . 1 . 1 13 13 DT H6 H 1 7.482 0.01 . 1 . . . . . 13 DT H6 . 53697 1 133 . 1 . 1 13 13 DT H71 H 1 1.810 0.01 . 3 . . . . . 13 DT H71 . 53697 1 134 . 1 . 1 13 13 DT H72 H 1 1.810 0.01 . 3 . . . . . 13 DT H72 . 53697 1 135 . 1 . 1 13 13 DT H73 H 1 1.810 0.01 . 3 . . . . . 13 DT H73 . 53697 1 136 . 1 . 1 13 13 DT P P 31 -4.246 0.05 . 1 . . . . . 13 DT P . 53697 1 137 . 1 . 1 14 14 DT H1' H 1 6.133 0.01 . 1 . . . . . 14 DT H1' . 53697 1 138 . 1 . 1 14 14 DT H2' H 1 2.256 0.01 . 1 . . . . . 14 DT H2' . 53697 1 139 . 1 . 1 14 14 DT H2'' H 1 2.487 0.01 . 1 . . . . . 14 DT H2'' . 53697 1 140 . 1 . 1 14 14 DT H3' H 1 4.745 0.01 . 1 . . . . . 14 DT H3' . 53697 1 141 . 1 . 1 14 14 DT H4' H 1 3.848 0.01 . 1 . . . . . 14 DT H4' . 53697 1 142 . 1 . 1 14 14 DT H5' H 1 3.748 0.01 . 2 . . . . . 14 DT H5' . 53697 1 143 . 1 . 1 14 14 DT H5'' H 1 3.472 0.01 . 2 . . . . . 14 DT H5'' . 53697 1 144 . 1 . 1 14 14 DT H6 H 1 7.489 0.01 . 1 . . . . . 14 DT H6 . 53697 1 145 . 1 . 1 14 14 DT H71 H 1 1.718 0.01 . 3 . . . . . 14 DT H71 . 53697 1 146 . 1 . 1 14 14 DT H72 H 1 1.718 0.01 . 3 . . . . . 14 DT H72 . 53697 1 147 . 1 . 1 14 14 DT H73 H 1 1.718 0.01 . 3 . . . . . 14 DT H73 . 53697 1 148 . 1 . 1 14 14 DT P P 31 -4.659 0.05 . 1 . . . . . 14 DT P . 53697 1 149 . 1 . 1 15 15 DG H1' H 1 6.055 0.01 . 1 . . . . . 15 DG H1' . 53697 1 150 . 1 . 1 15 15 DG H2' H 1 3.422 0.01 . 1 . . . . . 15 DG H2' . 53697 1 151 . 1 . 1 15 15 DG H2'' H 1 2.854 0.01 . 1 . . . . . 15 DG H2'' . 53697 1 152 . 1 . 1 15 15 DG H3' H 1 4.922 0.01 . 1 . . . . . 15 DG H3' . 53697 1 153 . 1 . 1 15 15 DG H4' H 1 4.457 0.01 . 1 . . . . . 15 DG H4' . 53697 1 154 . 1 . 1 15 15 DG H5' H 1 4.611 0.01 . 2 . . . . . 15 DG H5' . 53697 1 155 . 1 . 1 15 15 DG H5'' H 1 4.133 0.01 . 2 . . . . . 15 DG H5'' . 53697 1 156 . 1 . 1 15 15 DG H8 H 1 7.524 0.01 . 1 . . . . . 15 DG H8 . 53697 1 157 . 1 . 1 15 15 DG P P 31 -4.126 0.05 . 1 . . . . . 15 DG P . 53697 1 158 . 1 . 1 16 16 DG H1' H 1 6.275 0.01 . 1 . . . . . 16 DG H1' . 53697 1 159 . 1 . 1 16 16 DG H2' H 1 2.698 0.01 . 1 . . . . . 16 DG H2' . 53697 1 160 . 1 . 1 16 16 DG H2'' H 1 2.396 0.01 . 1 . . . . . 16 DG H2'' . 53697 1 161 . 1 . 1 16 16 DG H3' H 1 4.774 0.01 . 1 . . . . . 16 DG H3' . 53697 1 162 . 1 . 1 16 16 DG H4' H 1 4.307 0.01 . 1 . . . . . 16 DG H4' . 53697 1 163 . 1 . 1 16 16 DG H5' H 1 4.294 0.01 . 2 . . . . . 16 DG H5' . 53697 1 164 . 1 . 1 16 16 DG H5'' H 1 4.200 0.01 . 2 . . . . . 16 DG H5'' . 53697 1 165 . 1 . 1 16 16 DG H8 H 1 8.175 0.01 . 1 . . . . . 16 DG H8 . 53697 1 166 . 1 . 1 16 16 DG P P 31 -4.504 0.05 . 1 . . . . . 16 DG P . 53697 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 53697 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 15C_H2O _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMBC' . . . 53697 2 2 '2D 1H-1H NOESY' . . . 53697 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53697 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DG H1 H 1 12.256 0.01 . 1 . . . . . 1 DG H1 . 53697 2 2 . 1 . 1 1 1 DG H1' H 1 6.098 0.01 . 1 . . . . . 1 DG H1' . 53697 2 3 . 1 . 1 1 1 DG H8 H 1 7.496 0.01 . 1 . . . . . 1 DG H8 . 53697 2 4 . 1 . 1 1 1 DG C5 C 13 117.022 0.20 . 1 . . . . . 1 DG C5 . 53697 2 5 . 1 . 1 2 2 DG H1 H 1 12.189 0.01 . 1 . . . . . 2 DG H1 . 53697 2 6 . 1 . 1 2 2 DG H1' H 1 6.041 0.01 . 1 . . . . . 2 DG H1' . 53697 2 7 . 1 . 1 2 2 DG H8 H 1 8.195 0.01 . 1 . . . . . 2 DG H8 . 53697 2 8 . 1 . 1 2 2 DG C5 C 13 114.585 0.20 . 1 . . . . . 2 DG C5 . 53697 2 9 . 1 . 1 6 6 DG H1 H 1 12.023 0.01 . 1 . . . . . 6 DG H1 . 53697 2 10 . 1 . 1 6 6 DG H1' H 1 6.013 0.01 . 1 . . . . . 6 DG H1' . 53697 2 11 . 1 . 1 6 6 DG H8 H 1 7.468 0.01 . 1 . . . . . 6 DG H8 . 53697 2 12 . 1 . 1 6 6 DG C5 C 13 116.267 0.20 . 1 . . . . . 6 DG C5 . 53697 2 13 . 1 . 1 7 7 DG H1 H 1 12.224 0.01 . 1 . . . . . 7 DG H1 . 53697 2 14 . 1 . 1 7 7 DG H1' H 1 6.091 0.01 . 1 . . . . . 7 DG H1' . 53697 2 15 . 1 . 1 7 7 DG H8 H 1 8.313 0.01 . 1 . . . . . 7 DG H8 . 53697 2 16 . 1 . 1 7 7 DG C5 C 13 115.201 0.20 . 1 . . . . . 7 DG C5 . 53697 2 17 . 1 . 1 10 10 DG H1 H 1 11.985 0.01 . 1 . . . . . 10 DG H1 . 53697 2 18 . 1 . 1 10 10 DG H1' H 1 6.091 0.01 . 1 . . . . . 10 DG H1' . 53697 2 19 . 1 . 1 10 10 DG H8 H 1 7.459 0.01 . 1 . . . . . 10 DG H8 . 53697 2 20 . 1 . 1 10 10 DG C5 C 13 116.340 0.20 . 1 . . . . . 10 DG C5 . 53697 2 21 . 1 . 1 11 11 DG H1 H 1 12.231 0.01 . 1 . . . . . 11 DG H1 . 53697 2 22 . 1 . 1 11 11 DG H1' H 1 6.001 0.01 . 1 . . . . . 11 DG H1' . 53697 2 23 . 1 . 1 11 11 DG H8 H 1 8.123 0.01 . 1 . . . . . 11 DG H8 . 53697 2 24 . 1 . 1 11 11 DG C5 C 13 114.681 0.20 . 1 . . . . . 11 DG C5 . 53697 2 25 . 1 . 1 15 15 DG H1 H 1 12.165 0.01 . 1 . . . . . 15 DG H1 . 53697 2 26 . 1 . 1 15 15 DG H1' H 1 6.053 0.01 . 1 . . . . . 15 DG H1' . 53697 2 27 . 1 . 1 15 15 DG H8 H 1 7.523 0.01 . 1 . . . . . 15 DG H8 . 53697 2 28 . 1 . 1 15 15 DG C5 C 13 116.491 0.20 . 1 . . . . . 15 DG C5 . 53697 2 29 . 1 . 1 16 16 DG H1 H 1 12.433 0.01 . 1 . . . . . 16 DG H1 . 53697 2 30 . 1 . 1 16 16 DG H1' H 1 6.270 0.01 . 1 . . . . . 16 DG H1' . 53697 2 31 . 1 . 1 16 16 DG H8 H 1 8.169 0.01 . 1 . . . . . 16 DG H8 . 53697 2 32 . 1 . 1 16 16 DG C5 C 13 114.857 0.20 . 1 . . . . . 16 DG C5 . 53697 2 stop_ save_