################################### # 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 36698 _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' 1 $sample_1 isotropic 36698 1 2 '2D 1H-1H NOESY' 2 $sample_2 isotropic 36698 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36698 1 4 '2D 1H-1H COSY' 1 $sample_1 isotropic 36698 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 6.20 0.02 . 1 . . . . A 1 DG H1' . 36698 1 2 . 1 . 1 1 1 DG H2' H 1 2.80 0.02 . 1 . . . . A 1 DG H2' . 36698 1 3 . 1 . 1 1 1 DG H2'' H 1 2.80 0.02 . 1 . . . . A 1 DG H2'' . 36698 1 4 . 1 . 1 1 1 DG H3' H 1 5.05 0.02 . 1 . . . . A 1 DG H3' . 36698 1 5 . 1 . 1 1 1 DG H8 H 1 7.90 0.02 . 1 . . . . A 1 DG H8 . 36698 1 6 . 1 . 1 2 2 DG H1 H 1 11.12 0.02 . 1 . . . . A 2 DG H1 . 36698 1 7 . 1 . 1 2 2 DG H1' H 1 6.08 0.02 . 1 . . . . A 2 DG H1' . 36698 1 8 . 1 . 1 2 2 DG H2' H 1 3.63 0.02 . 1 . . . . A 2 DG H2' . 36698 1 9 . 1 . 1 2 2 DG H2'' H 1 2.87 0.02 . 1 . . . . A 2 DG H2'' . 36698 1 10 . 1 . 1 2 2 DG H8 H 1 7.51 0.02 . 1 . . . . A 2 DG H8 . 36698 1 11 . 1 . 1 3 3 DG H1 H 1 11.99 0.02 . 1 . . . . A 3 DG H1 . 36698 1 12 . 1 . 1 3 3 DG H1' H 1 5.64 0.02 . 1 . . . . A 3 DG H1' . 36698 1 13 . 1 . 1 3 3 DG H2' H 1 2.60 0.02 . 1 . . . . A 3 DG H2' . 36698 1 14 . 1 . 1 3 3 DG H2'' H 1 2.53 0.02 . 1 . . . . A 3 DG H2'' . 36698 1 15 . 1 . 1 3 3 DG H3' H 1 4.95 0.02 . 1 . . . . A 3 DG H3' . 36698 1 16 . 1 . 1 3 3 DG H4' H 1 4.44 0.02 . 1 . . . . A 3 DG H4' . 36698 1 17 . 1 . 1 3 3 DG H8 H 1 7.97 0.02 . 1 . . . . A 3 DG H8 . 36698 1 18 . 1 . 1 4 4 DC H1' H 1 6.05 0.02 . 1 . . . . A 4 DC H1' . 36698 1 19 . 1 . 1 4 4 DC H2' H 1 2.51 0.02 . 1 . . . . A 4 DC H2' . 36698 1 20 . 1 . 1 4 4 DC H2'' H 1 2.51 0.02 . 1 . . . . A 4 DC H2'' . 36698 1 21 . 1 . 1 4 4 DC H5 H 1 5.01 0.02 . 1 . . . . A 4 DC H5 . 36698 1 22 . 1 . 1 4 4 DC H6 H 1 7.24 0.02 . 1 . . . . A 4 DC H6 . 36698 1 23 . 1 . 1 4 4 DC H41 H 1 9.27 0.02 . 1 . . . . A 4 DC H41 . 36698 1 24 . 1 . 1 4 4 DC H42 H 1 8.63 0.02 . 1 . . . . A 4 DC H42 . 36698 1 25 . 1 . 1 5 5 DC H1' H 1 5.37 0.02 . 1 . . . . A 5 DC H1' . 36698 1 26 . 1 . 1 5 5 DC H2' H 1 1.27 0.02 . 1 . . . . A 5 DC H2' . 36698 1 27 . 1 . 1 5 5 DC H2'' H 1 2.34 0.02 . 1 . . . . A 5 DC H2'' . 36698 1 28 . 1 . 1 5 5 DC H3' H 1 4.44 0.02 . 1 . . . . A 5 DC H3' . 36698 1 29 . 1 . 1 5 5 DC H5 H 1 5.42 0.02 . 1 . . . . A 5 DC H5 . 36698 1 30 . 1 . 1 5 5 DC H6 H 1 7.14 0.02 . 1 . . . . A 5 DC H6 . 36698 1 31 . 1 . 1 5 5 DC H41 H 1 8.48 0.02 . 1 . . . . A 5 DC H41 . 36698 1 32 . 1 . 1 5 5 DC H42 H 1 7.30 0.02 . 1 . . . . A 5 DC H42 . 36698 1 33 . 1 . 1 6 6 DT H1' H 1 6.02 0.02 . 1 . . . . A 6 DT H1' . 36698 1 34 . 1 . 1 6 6 DT H2' H 1 2.09 0.02 . 1 . . . . A 6 DT H2' . 36698 1 35 . 1 . 1 6 6 DT H2'' H 1 2.26 0.02 . 1 . . . . A 6 DT H2'' . 36698 1 36 . 1 . 1 6 6 DT H3' H 1 4.70 0.02 . 1 . . . . A 6 DT H3' . 36698 1 37 . 1 . 1 6 6 DT H6 H 1 7.36 0.02 . 1 . . . . A 6 DT H6 . 36698 1 38 . 1 . 1 6 6 DT H71 H 1 1.50 0.02 . 1 . . . . A 6 DT H71 . 36698 1 39 . 1 . 1 6 6 DT H72 H 1 1.50 0.02 . 1 . . . . A 6 DT H72 . 36698 1 40 . 1 . 1 6 6 DT H73 H 1 1.50 0.02 . 1 . . . . A 6 DT H73 . 36698 1 41 . 1 . 1 7 7 DG H1 H 1 12.96 0.02 . 1 . . . . A 7 DG H1 . 36698 1 42 . 1 . 1 7 7 DG H1' H 1 6.14 0.02 . 1 . . . . A 7 DG H1' . 36698 1 43 . 1 . 1 7 7 DG H2' H 1 2.53 0.02 . 1 . . . . A 7 DG H2' . 36698 1 44 . 1 . 1 7 7 DG H2'' H 1 2.90 0.02 . 1 . . . . A 7 DG H2'' . 36698 1 45 . 1 . 1 7 7 DG H8 H 1 7.81 0.02 . 1 . . . . A 7 DG H8 . 36698 1 46 . 1 . 1 8 8 DG H1 H 1 11.25 0.02 . 1 . . . . A 8 DG H1 . 36698 1 47 . 1 . 1 8 8 DG H1' H 1 5.83 0.02 . 1 . . . . A 8 DG H1' . 36698 1 48 . 1 . 1 8 8 DG H2' H 1 3.21 0.02 . 1 . . . . A 8 DG H2' . 36698 1 49 . 1 . 1 8 8 DG H2'' H 1 2.76 0.02 . 1 . . . . A 8 DG H2'' . 36698 1 50 . 1 . 1 8 8 DG H3' H 1 5.03 0.02 . 1 . . . . A 8 DG H3' . 36698 1 51 . 1 . 1 8 8 DG H4' H 1 4.41 0.02 . 1 . . . . A 8 DG H4' . 36698 1 52 . 1 . 1 8 8 DG H8 H 1 7.11 0.02 . 1 . . . . A 8 DG H8 . 36698 1 53 . 1 . 1 9 9 DG H1 H 1 10.80 0.02 . 1 . . . . A 9 DG H1 . 36698 1 54 . 1 . 1 9 9 DG H1' H 1 5.74 0.02 . 1 . . . . A 9 DG H1' . 36698 1 55 . 1 . 1 9 9 DG H2' H 1 2.75 0.02 . 1 . . . . A 9 DG H2' . 36698 1 56 . 1 . 1 9 9 DG H2'' H 1 2.52 0.02 . 1 . . . . A 9 DG H2'' . 36698 1 57 . 1 . 1 9 9 DG H8 H 1 8.07 0.02 . 1 . . . . A 9 DG H8 . 36698 1 58 . 1 . 1 10 10 DC H1' H 1 6.12 0.02 . 1 . . . . A 10 DC H1' . 36698 1 59 . 1 . 1 10 10 DC H2' H 1 2.40 0.02 . 1 . . . . A 10 DC H2' . 36698 1 60 . 1 . 1 10 10 DC H2'' H 1 2.17 0.02 . 1 . . . . A 10 DC H2'' . 36698 1 61 . 1 . 1 10 10 DC H3' H 1 4.68 0.02 . 1 . . . . A 10 DC H3' . 36698 1 62 . 1 . 1 10 10 DC H5 H 1 5.85 0.02 . 1 . . . . A 10 DC H5 . 36698 1 63 . 1 . 1 10 10 DC H6 H 1 7.81 0.02 . 1 . . . . A 10 DC H6 . 36698 1 64 . 1 . 1 11 11 DC H1' H 1 6.05 0.02 . 1 . . . . A 11 DC H1' . 36698 1 65 . 1 . 1 11 11 DC H2' H 1 2.61 0.02 . 1 . . . . A 11 DC H2' . 36698 1 66 . 1 . 1 11 11 DC H2'' H 1 2.31 0.02 . 1 . . . . A 11 DC H2'' . 36698 1 67 . 1 . 1 11 11 DC H3' H 1 4.91 0.02 . 1 . . . . A 11 DC H3' . 36698 1 68 . 1 . 1 11 11 DC H4' H 1 4.52 0.02 . 1 . . . . A 11 DC H4' . 36698 1 69 . 1 . 1 11 11 DC H5 H 1 5.69 0.02 . 1 . . . . A 11 DC H5 . 36698 1 70 . 1 . 1 11 11 DC H6 H 1 7.64 0.02 . 1 . . . . A 11 DC H6 . 36698 1 71 . 1 . 1 12 12 DT H1' H 1 5.81 0.02 . 1 . . . . A 12 DT H1' . 36698 1 72 . 1 . 1 12 12 DT H2' H 1 1.48 0.02 . 1 . . . . A 12 DT H2' . 36698 1 73 . 1 . 1 12 12 DT H2'' H 1 2.03 0.02 . 1 . . . . A 12 DT H2'' . 36698 1 74 . 1 . 1 12 12 DT H6 H 1 7.19 0.02 . 1 . . . . A 12 DT H6 . 36698 1 75 . 1 . 1 12 12 DT H71 H 1 1.36 0.02 . 1 . . . . A 12 DT H71 . 36698 1 76 . 1 . 1 12 12 DT H72 H 1 1.36 0.02 . 1 . . . . A 12 DT H72 . 36698 1 77 . 1 . 1 12 12 DT H73 H 1 1.36 0.02 . 1 . . . . A 12 DT H73 . 36698 1 78 . 1 . 1 13 13 DG H1' H 1 6.04 0.02 . 1 . . . . A 13 DG H1' . 36698 1 79 . 1 . 1 13 13 DG H8 H 1 7.54 0.02 . 1 . . . . A 13 DG H8 . 36698 1 80 . 1 . 1 14 14 DG H1 H 1 11.60 0.02 . 1 . . . . A 14 DG H1 . 36698 1 81 . 1 . 1 14 14 DG H1' H 1 5.97 0.02 . 1 . . . . A 14 DG H1' . 36698 1 82 . 1 . 1 14 14 DG H2' H 1 3.46 0.02 . 1 . . . . A 14 DG H2' . 36698 1 83 . 1 . 1 14 14 DG H2'' H 1 2.83 0.02 . 1 . . . . A 14 DG H2'' . 36698 1 84 . 1 . 1 14 14 DG H3' H 1 4.97 0.02 . 1 . . . . A 14 DG H3' . 36698 1 85 . 1 . 1 14 14 DG H4' H 1 4.59 0.02 . 1 . . . . A 14 DG H4' . 36698 1 86 . 1 . 1 14 14 DG H8 H 1 6.87 0.02 . 1 . . . . A 14 DG H8 . 36698 1 87 . 1 . 1 15 15 DG H1 H 1 11.90 0.02 . 1 . . . . A 15 DG H1 . 36698 1 88 . 1 . 1 15 15 DG H1' H 1 5.79 0.02 . 1 . . . . A 15 DG H1' . 36698 1 89 . 1 . 1 15 15 DG H2' H 1 2.69 0.02 . 1 . . . . A 15 DG H2' . 36698 1 90 . 1 . 1 15 15 DG H2'' H 1 2.65 0.02 . 1 . . . . A 15 DG H2'' . 36698 1 91 . 1 . 1 15 15 DG H3' H 1 5.04 0.02 . 1 . . . . A 15 DG H3' . 36698 1 92 . 1 . 1 15 15 DG H4' H 1 4.49 0.02 . 1 . . . . A 15 DG H4' . 36698 1 93 . 1 . 1 15 15 DG H8 H 1 8.04 0.02 . 1 . . . . A 15 DG H8 . 36698 1 94 . 1 . 1 16 16 DC H1' H 1 6.13 0.02 . 1 . . . . A 16 DC H1' . 36698 1 95 . 1 . 1 16 16 DC H2' H 1 2.46 0.02 . 1 . . . . A 16 DC H2' . 36698 1 96 . 1 . 1 16 16 DC H2'' H 1 2.54 0.02 . 1 . . . . A 16 DC H2'' . 36698 1 97 . 1 . 1 16 16 DC H3' H 1 4.48 0.02 . 1 . . . . A 16 DC H3' . 36698 1 98 . 1 . 1 16 16 DC H5 H 1 5.00 0.02 . 1 . . . . A 16 DC H5 . 36698 1 99 . 1 . 1 16 16 DC H6 H 1 7.24 0.02 . 1 . . . . A 16 DC H6 . 36698 1 100 . 1 . 1 16 16 DC H41 H 1 9.56 0.02 . 1 . . . . A 16 DC H41 . 36698 1 101 . 1 . 1 16 16 DC H42 H 1 8.74 0.02 . 1 . . . . A 16 DC H42 . 36698 1 102 . 1 . 1 17 17 DC H1' H 1 5.43 0.02 . 1 . . . . A 17 DC H1' . 36698 1 103 . 1 . 1 17 17 DC H2' H 1 1.26 0.02 . 1 . . . . A 17 DC H2' . 36698 1 104 . 1 . 1 17 17 DC H2'' H 1 2.35 0.02 . 1 . . . . A 17 DC H2'' . 36698 1 105 . 1 . 1 17 17 DC H3' H 1 4.44 0.02 . 1 . . . . A 17 DC H3' . 36698 1 106 . 1 . 1 17 17 DC H5 H 1 5.46 0.02 . 1 . . . . A 17 DC H5 . 36698 1 107 . 1 . 1 17 17 DC H6 H 1 7.17 0.02 . 1 . . . . A 17 DC H6 . 36698 1 108 . 1 . 1 17 17 DC H41 H 1 8.68 0.02 . 1 . . . . A 17 DC H41 . 36698 1 109 . 1 . 1 17 17 DC H42 H 1 7.49 0.02 . 1 . . . . A 17 DC H42 . 36698 1 110 . 1 . 1 18 18 DT H1' H 1 5.99 0.02 . 1 . . . . A 18 DT H1' . 36698 1 111 . 1 . 1 18 18 DT H2' H 1 2.06 0.02 . 1 . . . . A 18 DT H2' . 36698 1 112 . 1 . 1 18 18 DT H2'' H 1 2.24 0.02 . 1 . . . . A 18 DT H2'' . 36698 1 113 . 1 . 1 18 18 DT H3' H 1 4.67 0.02 . 1 . . . . A 18 DT H3' . 36698 1 114 . 1 . 1 18 18 DT H6 H 1 7.31 0.02 . 1 . . . . A 18 DT H6 . 36698 1 115 . 1 . 1 18 18 DT H71 H 1 1.46 0.02 . 1 . . . . A 18 DT H71 . 36698 1 116 . 1 . 1 18 18 DT H72 H 1 1.46 0.02 . 1 . . . . A 18 DT H72 . 36698 1 117 . 1 . 1 18 18 DT H73 H 1 1.46 0.02 . 1 . . . . A 18 DT H73 . 36698 1 118 . 1 . 1 19 19 DG H1 H 1 13.60 0.02 . 1 . . . . A 19 DG H1 . 36698 1 119 . 1 . 1 19 19 DG H1' H 1 6.04 0.02 . 1 . . . . A 19 DG H1' . 36698 1 120 . 1 . 1 19 19 DG H2' H 1 2.51 0.02 . 1 . . . . A 19 DG H2' . 36698 1 121 . 1 . 1 19 19 DG H2'' H 1 2.93 0.02 . 1 . . . . A 19 DG H2'' . 36698 1 122 . 1 . 1 19 19 DG H8 H 1 7.76 0.02 . 1 . . . . A 19 DG H8 . 36698 1 123 . 1 . 1 20 20 DG H1 H 1 11.10 0.02 . 1 . . . . A 20 DG H1 . 36698 1 124 . 1 . 1 20 20 DG H1' H 1 5.89 0.02 . 1 . . . . A 20 DG H1' . 36698 1 125 . 1 . 1 20 20 DG H2' H 1 3.02 0.02 . 1 . . . . A 20 DG H2' . 36698 1 126 . 1 . 1 20 20 DG H2'' H 1 2.76 0.02 . 1 . . . . A 20 DG H2'' . 36698 1 127 . 1 . 1 20 20 DG H3' H 1 5.01 0.02 . 1 . . . . A 20 DG H3' . 36698 1 128 . 1 . 1 20 20 DG H4' H 1 4.37 0.02 . 1 . . . . A 20 DG H4' . 36698 1 129 . 1 . 1 20 20 DG H8 H 1 7.32 0.02 . 1 . . . . A 20 DG H8 . 36698 1 130 . 1 . 1 21 21 DG H1 H 1 11.22 0.02 . 1 . . . . A 21 DG H1 . 36698 1 131 . 1 . 1 21 21 DG H1' H 1 6.04 0.02 . 1 . . . . A 21 DG H1' . 36698 1 132 . 1 . 1 21 21 DG H2' H 1 2.72 0.02 . 1 . . . . A 21 DG H2' . 36698 1 133 . 1 . 1 21 21 DG H2'' H 1 2.90 0.02 . 1 . . . . A 21 DG H2'' . 36698 1 134 . 1 . 1 21 21 DG H3' H 1 5.11 0.02 . 1 . . . . A 21 DG H3' . 36698 1 135 . 1 . 1 21 21 DG H4' H 1 4.52 0.02 . 1 . . . . A 21 DG H4' . 36698 1 136 . 1 . 1 21 21 DG H8 H 1 7.93 0.02 . 1 . . . . A 21 DG H8 . 36698 1 stop_ save_