################################### # 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 53694 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 20C_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' . . . 53694 1 2 '2D 1H-1H NOESY' . . . 53694 1 3 '2D 1H-31P COSY' . . . 53694 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 . . 53694 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 12.181 0.01 . 1 . . . . . 1 DG H1 . 53694 1 2 . 1 . 1 1 1 DG H1' H 1 5.945 0.01 . 1 . . . . . 1 DG H1' . 53694 1 3 . 1 . 1 1 1 DG H2' H 1 2.891 0.01 . 1 . . . . . 1 DG H2' . 53694 1 4 . 1 . 1 1 1 DG H2'' H 1 2.956 0.01 . 1 . . . . . 1 DG H2'' . 53694 1 5 . 1 . 1 1 1 DG H3' H 1 5.007 0.01 . 1 . . . . . 1 DG H3' . 53694 1 6 . 1 . 1 1 1 DG H4' H 1 4.385 0.01 . 1 . . . . . 1 DG H4' . 53694 1 7 . 1 . 1 1 1 DG H5' H 1 4.027 0.01 . 2 . . . . . 1 DG H5' . 53694 1 8 . 1 . 1 1 1 DG H5'' H 1 3.923 0.01 . 2 . . . . . 1 DG H5'' . 53694 1 9 . 1 . 1 1 1 DG H8 H 1 7.469 0.01 . 1 . . . . . 1 DG H8 . 53694 1 10 . 1 . 1 1 1 DG C5 C 13 116.177 0.20 . 1 . . . . . 1 DG C5 . 53694 1 11 . 1 . 1 2 2 DG H1 H 1 12.054 0.01 . 1 . . . . . 2 DG H1 . 53694 1 12 . 1 . 1 2 2 DG H1' H 1 6.041 0.01 . 1 . . . . . 2 DG H1' . 53694 1 13 . 1 . 1 2 2 DG H2' H 1 2.547 0.01 . 1 . . . . . 2 DG H2' . 53694 1 14 . 1 . 1 2 2 DG H2'' H 1 2.666 0.01 . 1 . . . . . 2 DG H2'' . 53694 1 15 . 1 . 1 2 2 DG H3' H 1 5.047 0.01 . 1 . . . . . 2 DG H3' . 53694 1 16 . 1 . 1 2 2 DG H4' H 1 4.462 0.01 . 1 . . . . . 2 DG H4' . 53694 1 17 . 1 . 1 2 2 DG H8 H 1 7.851 0.01 . 1 . . . . . 2 DG H8 . 53694 1 18 . 1 . 1 2 2 DG C5 C 13 115.123 0.20 . 1 . . . . . 2 DG C5 . 53694 1 19 . 1 . 1 2 2 DG P P 31 -4.130 0.05 . 1 . . . . . 2 DG P . 53694 1 20 . 1 . 1 3 3 DT H1' H 1 5.806 0.01 . 1 . . . . . 3 DT H1' . 53694 1 21 . 1 . 1 3 3 DT H2' H 1 2.059 0.01 . 1 . . . . . 3 DT H2' . 53694 1 22 . 1 . 1 3 3 DT H2'' H 1 2.324 0.01 . 1 . . . . . 3 DT H2'' . 53694 1 23 . 1 . 1 3 3 DT H3' H 1 4.765 0.01 . 1 . . . . . 3 DT H3' . 53694 1 24 . 1 . 1 3 3 DT H4' H 1 4.060 0.01 . 1 . . . . . 3 DT H4' . 53694 1 25 . 1 . 1 3 3 DT H5' H 1 4.396 0.01 . 2 . . . . . 3 DT H5' . 53694 1 26 . 1 . 1 3 3 DT H5'' H 1 4.150 0.01 . 2 . . . . . 3 DT H5'' . 53694 1 27 . 1 . 1 3 3 DT H6 H 1 7.313 0.01 . 1 . . . . . 3 DT H6 . 53694 1 28 . 1 . 1 3 3 DT P P 31 -4.411 0.05 . 1 . . . . . 3 DT P . 53694 1 29 . 1 . 1 4 4 DT H1' H 1 5.898 0.01 . 1 . . . . . 4 DT H1' . 53694 1 30 . 1 . 1 4 4 DT H3' H 1 4.608 0.01 . 1 . . . . . 4 DT H3' . 53694 1 31 . 1 . 1 4 4 DT H4' H 1 3.965 0.01 . 1 . . . . . 4 DT H4' . 53694 1 32 . 1 . 1 4 4 DT H5' H 1 3.897 0.01 . 2 . . . . . 4 DT H5' . 53694 1 33 . 1 . 1 4 4 DT H5'' H 1 3.890 0.01 . 2 . . . . . 4 DT H5'' . 53694 1 34 . 1 . 1 4 4 DT H6 H 1 7.498 0.01 . 1 . . . . . 4 DT H6 . 53694 1 35 . 1 . 1 5 5 DT H3' H 1 4.406 0.01 . 1 . . . . . 5 DT H3' . 53694 1 36 . 1 . 1 5 5 DT H6 H 1 7.363 0.01 . 1 . . . . . 5 DT H6 . 53694 1 37 . 1 . 1 5 5 DT P P 31 -3.954 0.05 . 1 . . . . . 5 DT P . 53694 1 38 . 1 . 1 7 7 DG H1 H 1 11.756 0.01 . 1 . . . . . 7 DG H1 . 53694 1 39 . 1 . 1 7 7 DG H1' H 1 6.077 0.01 . 1 . . . . . 7 DG H1' . 53694 1 40 . 1 . 1 7 7 DG H2' H 1 3.594 0.01 . 1 . . . . . 7 DG H2' . 53694 1 41 . 1 . 1 7 7 DG H2'' H 1 2.998 0.01 . 1 . . . . . 7 DG H2'' . 53694 1 42 . 1 . 1 7 7 DG H3' H 1 4.897 0.01 . 1 . . . . . 7 DG H3' . 53694 1 43 . 1 . 1 7 7 DG H8 H 1 7.531 0.01 . 1 . . . . . 7 DG H8 . 53694 1 44 . 1 . 1 7 7 DG C5 C 13 116.725 0.20 . 1 . . . . . 7 DG C5 . 53694 1 45 . 1 . 1 8 8 DG H1 H 1 11.821 0.01 . 1 . . . . . 8 DG H1 . 53694 1 46 . 1 . 1 8 8 DG H1' H 1 6.151 0.01 . 1 . . . . . 8 DG H1' . 53694 1 47 . 1 . 1 8 8 DG H2' H 1 2.625 0.01 . 1 . . . . . 8 DG H2' . 53694 1 48 . 1 . 1 8 8 DG H2'' H 1 2.695 0.01 . 1 . . . . . 8 DG H2'' . 53694 1 49 . 1 . 1 8 8 DG H3' H 1 5.075 0.01 . 1 . . . . . 8 DG H3' . 53694 1 50 . 1 . 1 8 8 DG H4' H 1 4.408 0.01 . 1 . . . . . 8 DG H4' . 53694 1 51 . 1 . 1 8 8 DG H5' H 1 4.272 0.01 . 2 . . . . . 8 DG H5' . 53694 1 52 . 1 . 1 8 8 DG H5'' H 1 4.226 0.01 . 2 . . . . . 8 DG H5'' . 53694 1 53 . 1 . 1 8 8 DG H8 H 1 8.081 0.01 . 1 . . . . . 8 DG H8 . 53694 1 54 . 1 . 1 8 8 DG C5 C 13 114.573 0.20 . 1 . . . . . 8 DG C5 . 53694 1 55 . 1 . 1 8 8 DG P P 31 -4.411 0.05 . 1 . . . . . 8 DG P . 53694 1 56 . 1 . 1 9 9 DT H1' H 1 6.489 0.01 . 1 . . . . . 9 DT H1' . 53694 1 57 . 1 . 1 9 9 DT H2' H 1 2.530 0.01 . 1 . . . . . 9 DT H2' . 53694 1 58 . 1 . 1 9 9 DT H2'' H 1 2.609 0.01 . 1 . . . . . 9 DT H2'' . 53694 1 59 . 1 . 1 9 9 DT H3' H 1 5.065 0.01 . 1 . . . . . 9 DT H3' . 53694 1 60 . 1 . 1 9 9 DT H4' H 1 4.522 0.01 . 1 . . . . . 9 DT H4' . 53694 1 61 . 1 . 1 9 9 DT H5' H 1 4.262 0.01 . 2 . . . . . 9 DT H5' . 53694 1 62 . 1 . 1 9 9 DT H6 H 1 7.826 0.01 . 1 . . . . . 9 DT H6 . 53694 1 63 . 1 . 1 9 9 DT P P 31 -3.742 0.05 . 1 . . . . . 9 DT P . 53694 1 64 . 1 . 1 10 10 DT H1' H 1 6.446 0.01 . 1 . . . . . 10 DT H1' . 53694 1 65 . 1 . 1 10 10 DT H2' H 1 2.516 0.01 . 1 . . . . . 10 DT H2' . 53694 1 66 . 1 . 1 10 10 DT H2'' H 1 2.672 0.01 . 1 . . . . . 10 DT H2'' . 53694 1 67 . 1 . 1 10 10 DT H3' H 1 4.983 0.01 . 1 . . . . . 10 DT H3' . 53694 1 68 . 1 . 1 10 10 DT H4' H 1 4.461 0.01 . 1 . . . . . 10 DT H4' . 53694 1 69 . 1 . 1 10 10 DT H5' H 1 4.262 0.01 . 2 . . . . . 10 DT H5' . 53694 1 70 . 1 . 1 10 10 DT H5'' H 1 4.207 0.01 . 2 . . . . . 10 DT H5'' . 53694 1 71 . 1 . 1 10 10 DT H6 H 1 7.823 0.01 . 1 . . . . . 10 DT H6 . 53694 1 72 . 1 . 1 10 10 DT P P 31 -4.410 0.05 . 1 . . . . . 10 DT P . 53694 1 73 . 1 . 1 11 11 DT H1' H 1 6.436 0.01 . 1 . . . . . 11 DT H1' . 53694 1 74 . 1 . 1 11 11 DT H2' H 1 2.242 0.01 . 1 . . . . . 11 DT H2' . 53694 1 75 . 1 . 1 11 11 DT H2'' H 1 2.551 0.01 . 1 . . . . . 11 DT H2'' . 53694 1 76 . 1 . 1 11 11 DT H3' H 1 4.946 0.01 . 1 . . . . . 11 DT H3' . 53694 1 77 . 1 . 1 11 11 DT H4' H 1 4.328 0.01 . 1 . . . . . 11 DT H4' . 53694 1 78 . 1 . 1 11 11 DT H5' H 1 4.393 0.01 . 2 . . . . . 11 DT H5' . 53694 1 79 . 1 . 1 11 11 DT H5'' H 1 4.210 0.01 . 2 . . . . . 11 DT H5'' . 53694 1 80 . 1 . 1 11 11 DT H6 H 1 7.434 0.01 . 1 . . . . . 11 DT H6 . 53694 1 81 . 1 . 1 11 11 DT P P 31 -3.896 0.05 . 1 . . . . . 11 DT P . 53694 1 82 . 1 . 1 12 12 DG H1 H 1 11.856 0.01 . 1 . . . . . 12 DG H1 . 53694 1 83 . 1 . 1 12 12 DG H1' H 1 5.927 0.01 . 1 . . . . . 12 DG H1' . 53694 1 84 . 1 . 1 12 12 DG H2' H 1 3.077 0.01 . 1 . . . . . 12 DG H2' . 53694 1 85 . 1 . 1 12 12 DG H2'' H 1 2.781 0.01 . 1 . . . . . 12 DG H2'' . 53694 1 86 . 1 . 1 12 12 DG H3' H 1 4.995 0.01 . 1 . . . . . 12 DG H3' . 53694 1 87 . 1 . 1 12 12 DG H4' H 1 4.419 0.01 . 1 . . . . . 12 DG H4' . 53694 1 88 . 1 . 1 12 12 DG H5' H 1 4.356 0.01 . 2 . . . . . 12 DG H5' . 53694 1 89 . 1 . 1 12 12 DG H5'' H 1 4.246 0.01 . 2 . . . . . 12 DG H5'' . 53694 1 90 . 1 . 1 12 12 DG H8 H 1 7.236 0.01 . 1 . . . . . 12 DG H8 . 53694 1 91 . 1 . 1 12 12 DG C5 C 13 116.656 0.20 . 1 . . . . . 12 DG C5 . 53694 1 92 . 1 . 1 12 12 DG P P 31 -3.123 0.05 . 1 . . . . . 12 DG P . 53694 1 93 . 1 . 1 13 13 DG H1 H 1 11.916 0.01 . 1 . . . . . 13 DG H1 . 53694 1 94 . 1 . 1 13 13 DG H1' H 1 6.043 0.01 . 1 . . . . . 13 DG H1' . 53694 1 95 . 1 . 1 13 13 DG H2' H 1 2.656 0.01 . 1 . . . . . 13 DG H2' . 53694 1 96 . 1 . 1 13 13 DG H3' H 1 5.031 0.01 . 1 . . . . . 13 DG H3' . 53694 1 97 . 1 . 1 13 13 DG H4' H 1 4.493 0.01 . 1 . . . . . 13 DG H4' . 53694 1 98 . 1 . 1 13 13 DG H8 H 1 7.944 0.01 . 1 . . . . . 13 DG H8 . 53694 1 99 . 1 . 1 13 13 DG C5 C 13 114.332 0.20 . 1 . . . . . 13 DG C5 . 53694 1 100 . 1 . 1 13 13 DG P P 31 -3.909 0.05 . 1 . . . . . 13 DG P . 53694 1 101 . 1 . 1 14 14 DT H1' H 1 5.677 0.01 . 1 . . . . . 14 DT H1' . 53694 1 102 . 1 . 1 14 14 DT H2' H 1 1.621 0.01 . 1 . . . . . 14 DT H2' . 53694 1 103 . 1 . 1 14 14 DT H2'' H 1 2.327 0.01 . 1 . . . . . 14 DT H2'' . 53694 1 104 . 1 . 1 14 14 DT H3' H 1 4.647 0.01 . 1 . . . . . 14 DT H3' . 53694 1 105 . 1 . 1 14 14 DT H4' H 1 4.081 0.01 . 1 . . . . . 14 DT H4' . 53694 1 106 . 1 . 1 14 14 DT H5' H 1 4.439 0.01 . 2 . . . . . 14 DT H5' . 53694 1 107 . 1 . 1 14 14 DT H5'' H 1 4.146 0.01 . 2 . . . . . 14 DT H5'' . 53694 1 108 . 1 . 1 14 14 DT H6 H 1 7.101 0.01 . 1 . . . . . 14 DT H6 . 53694 1 109 . 1 . 1 14 14 DT P P 31 -4.769 0.05 . 1 . . . . . 14 DT P . 53694 1 110 . 1 . 1 15 15 DT P P 31 -4.050 0.05 . 1 . . . . . 15 DT P . 53694 1 111 . 1 . 1 18 18 DG H1 H 1 11.930 0.01 . 1 . . . . . 18 DG H1 . 53694 1 112 . 1 . 1 18 18 DG H1' H 1 6.083 0.01 . 1 . . . . . 18 DG H1' . 53694 1 113 . 1 . 1 18 18 DG H2' H 1 3.542 0.01 . 1 . . . . . 18 DG H2' . 53694 1 114 . 1 . 1 18 18 DG H2'' H 1 2.895 0.01 . 1 . . . . . 18 DG H2'' . 53694 1 115 . 1 . 1 18 18 DG H3' H 1 4.925 0.01 . 1 . . . . . 18 DG H3' . 53694 1 116 . 1 . 1 18 18 DG H8 H 1 7.557 0.01 . 1 . . . . . 18 DG H8 . 53694 1 117 . 1 . 1 18 18 DG C5 C 13 116.076 0.20 . 1 . . . . . 18 DG C5 . 53694 1 118 . 1 . 1 19 19 DG H1 H 1 11.913 0.01 . 1 . . . . . 19 DG H1 . 53694 1 119 . 1 . 1 19 19 DG H1' H 1 6.257 0.01 . 1 . . . . . 19 DG H1' . 53694 1 120 . 1 . 1 19 19 DG H2' H 1 2.668 0.01 . 1 . . . . . 19 DG H2' . 53694 1 121 . 1 . 1 19 19 DG H2'' H 1 2.459 0.01 . 1 . . . . . 19 DG H2'' . 53694 1 122 . 1 . 1 19 19 DG H3' H 1 4.790 0.01 . 1 . . . . . 19 DG H3' . 53694 1 123 . 1 . 1 19 19 DG H4' H 1 4.285 0.01 . 1 . . . . . 19 DG H4' . 53694 1 124 . 1 . 1 19 19 DG H5' H 1 4.279 0.01 . 2 . . . . . 19 DG H5' . 53694 1 125 . 1 . 1 19 19 DG H5'' H 1 4.205 0.01 . 2 . . . . . 19 DG H5'' . 53694 1 126 . 1 . 1 19 19 DG H8 H 1 8.134 0.01 . 1 . . . . . 19 DG H8 . 53694 1 127 . 1 . 1 19 19 DG C5 C 13 114.684 0.20 . 1 . . . . . 19 DG C5 . 53694 1 128 . 1 . 1 19 19 DG P P 31 -4.330 0.05 . 1 . . . . . 19 DG P . 53694 1 stop_ save_