################################### # 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 36616 _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 36616 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36616 1 3 '2D 1H-1H COSY' 1 $sample_1 isotropic 36616 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 13.20 0.02 . 1 . . . . A 1 DG H1 . 36616 1 2 . 1 . 1 1 1 DG H1' H 1 6.05 0.02 . 1 . . . . A 1 DG H1' . 36616 1 3 . 1 . 1 1 1 DG H2' H 1 2.69 0.02 . 1 . . . . A 1 DG H2' . 36616 1 4 . 1 . 1 1 1 DG H2'' H 1 2.81 0.02 . 1 . . . . A 1 DG H2'' . 36616 1 5 . 1 . 1 1 1 DG H3' H 1 4.87 0.02 . 1 . . . . A 1 DG H3' . 36616 1 6 . 1 . 1 1 1 DG H4' H 1 4.27 0.02 . 1 . . . . A 1 DG H4' . 36616 1 7 . 1 . 1 1 1 DG H5' H 1 3.74 0.02 . 1 . . . . A 1 DG H5' . 36616 1 8 . 1 . 1 1 1 DG H5'' H 1 3.74 0.02 . 1 . . . . A 1 DG H5'' . 36616 1 9 . 1 . 1 1 1 DG H8 H 1 8.01 0.02 . 1 . . . . A 1 DG H8 . 36616 1 10 . 1 . 1 2 2 DC H1' H 1 6.20 0.02 . 1 . . . . A 2 DC H1' . 36616 1 11 . 1 . 1 2 2 DC H2' H 1 2.18 0.02 . 1 . . . . A 2 DC H2' . 36616 1 12 . 1 . 1 2 2 DC H2'' H 1 2.61 0.02 . 1 . . . . A 2 DC H2'' . 36616 1 13 . 1 . 1 2 2 DC H3' H 1 4.86 0.02 . 1 . . . . A 2 DC H3' . 36616 1 14 . 1 . 1 2 2 DC H4' H 1 4.33 0.02 . 1 . . . . A 2 DC H4' . 36616 1 15 . 1 . 1 2 2 DC H5 H 1 5.42 0.02 . 1 . . . . A 2 DC H5 . 36616 1 16 . 1 . 1 2 2 DC H5' H 1 4.22 0.02 . 1 . . . . A 2 DC H5' . 36616 1 17 . 1 . 1 2 2 DC H5'' H 1 4.16 0.02 . 1 . . . . A 2 DC H5'' . 36616 1 18 . 1 . 1 2 2 DC H6 H 1 7.54 0.02 . 1 . . . . A 2 DC H6 . 36616 1 19 . 1 . 1 2 2 DC H41 H 1 8.48 0.02 . 1 . . . . A 2 DC H41 . 36616 1 20 . 1 . 1 2 2 DC H42 H 1 6.68 0.02 . 1 . . . . A 2 DC H42 . 36616 1 21 . 1 . 1 3 3 DT H1' H 1 5.86 0.02 . 1 . . . . A 3 DT H1' . 36616 1 22 . 1 . 1 3 3 DT H2' H 1 1.65 0.02 . 1 . . . . A 3 DT H2' . 36616 1 23 . 1 . 1 3 3 DT H2'' H 1 2.22 0.02 . 1 . . . . A 3 DT H2'' . 36616 1 24 . 1 . 1 3 3 DT H3 H 1 11.00 0.02 . 1 . . . . A 3 DT H3 . 36616 1 25 . 1 . 1 3 3 DT H3' H 1 4.85 0.02 . 1 . . . . A 3 DT H3' . 36616 1 26 . 1 . 1 3 3 DT H4' H 1 4.04 0.02 . 1 . . . . A 3 DT H4' . 36616 1 27 . 1 . 1 3 3 DT H6 H 1 7.18 0.02 . 1 . . . . A 3 DT H6 . 36616 1 28 . 1 . 1 3 3 DT H71 H 1 1.69 0.02 . 1 . . . . A 3 DT H71 . 36616 1 29 . 1 . 1 3 3 DT H72 H 1 1.69 0.02 . 1 . . . . A 3 DT H72 . 36616 1 30 . 1 . 1 3 3 DT H73 H 1 1.69 0.02 . 1 . . . . A 3 DT H73 . 36616 1 31 . 1 . 1 4 4 DG H1 H 1 13.23 0.02 . 1 . . . . A 4 DG H1 . 36616 1 32 . 1 . 1 4 4 DG H1' H 1 5.83 0.02 . 1 . . . . A 4 DG H1' . 36616 1 33 . 1 . 1 4 4 DG H2' H 1 2.70 0.02 . 1 . . . . A 4 DG H2' . 36616 1 34 . 1 . 1 4 4 DG H2'' H 1 2.72 0.02 . 1 . . . . A 4 DG H2'' . 36616 1 35 . 1 . 1 4 4 DG H3' H 1 4.98 0.02 . 1 . . . . A 4 DG H3' . 36616 1 36 . 1 . 1 4 4 DG H4' H 1 4.37 0.02 . 1 . . . . A 4 DG H4' . 36616 1 37 . 1 . 1 4 4 DG H5' H 1 4.09 0.02 . 1 . . . . A 4 DG H5' . 36616 1 38 . 1 . 1 4 4 DG H5'' H 1 3.99 0.02 . 1 . . . . A 4 DG H5'' . 36616 1 39 . 1 . 1 4 4 DG H8 H 1 7.98 0.02 . 1 . . . . A 4 DG H8 . 36616 1 40 . 1 . 1 5 5 DC H1' H 1 6.06 0.02 . 1 . . . . A 5 DC H1' . 36616 1 41 . 1 . 1 5 5 DC H2' H 1 2.18 0.02 . 1 . . . . A 5 DC H2' . 36616 1 42 . 1 . 1 5 5 DC H2'' H 1 2.43 0.02 . 1 . . . . A 5 DC H2'' . 36616 1 43 . 1 . 1 5 5 DC H3' H 1 4.70 0.02 . 1 . . . . A 5 DC H3' . 36616 1 44 . 1 . 1 5 5 DC H4' H 1 4.29 0.02 . 1 . . . . A 5 DC H4' . 36616 1 45 . 1 . 1 5 5 DC H5 H 1 5.34 0.02 . 1 . . . . A 5 DC H5 . 36616 1 46 . 1 . 1 5 5 DC H6 H 1 7.38 0.02 . 1 . . . . A 5 DC H6 . 36616 1 47 . 1 . 1 5 5 DC H41 H 1 8.37 0.02 . 1 . . . . A 5 DC H41 . 36616 1 48 . 1 . 1 5 5 DC H42 H 1 6.68 0.02 . 1 . . . . A 5 DC H42 . 36616 1 49 . 1 . 1 6 6 DT H1' H 1 6.06 0.02 . 1 . . . . A 6 DT H1' . 36616 1 50 . 1 . 1 6 6 DT H2' H 1 1.93 0.02 . 1 . . . . A 6 DT H2' . 36616 1 51 . 1 . 1 6 6 DT H2'' H 1 2.34 0.02 . 1 . . . . A 6 DT H2'' . 36616 1 52 . 1 . 1 6 6 DT H3' H 1 4.82 0.02 . 1 . . . . A 6 DT H3' . 36616 1 53 . 1 . 1 6 6 DT H4' H 1 4.19 0.02 . 1 . . . . A 6 DT H4' . 36616 1 54 . 1 . 1 6 6 DT H5' H 1 4.10 0.02 . 1 . . . . A 6 DT H5' . 36616 1 55 . 1 . 1 6 6 DT H5'' H 1 4.06 0.02 . 1 . . . . A 6 DT H5'' . 36616 1 56 . 1 . 1 6 6 DT H6 H 1 7.47 0.02 . 1 . . . . A 6 DT H6 . 36616 1 57 . 1 . 1 6 6 DT H71 H 1 1.77 0.02 . 1 . . . . A 6 DT H71 . 36616 1 58 . 1 . 1 6 6 DT H72 H 1 1.77 0.02 . 1 . . . . A 6 DT H72 . 36616 1 59 . 1 . 1 6 6 DT H73 H 1 1.77 0.02 . 1 . . . . A 6 DT H73 . 36616 1 60 . 1 . 1 7 7 DG H1' H 1 5.97 0.02 . 1 . . . . A 7 DG H1' . 36616 1 61 . 1 . 1 7 7 DG H2' H 1 2.52 0.02 . 1 . . . . A 7 DG H2' . 36616 1 62 . 1 . 1 7 7 DG H2'' H 1 2.55 0.02 . 1 . . . . A 7 DG H2'' . 36616 1 63 . 1 . 1 7 7 DG H3' H 1 4.75 0.02 . 1 . . . . A 7 DG H3' . 36616 1 64 . 1 . 1 7 7 DG H4' H 1 4.25 0.02 . 1 . . . . A 7 DG H4' . 36616 1 65 . 1 . 1 7 7 DG H5' H 1 4.11 0.02 . 1 . . . . A 7 DG H5' . 36616 1 66 . 1 . 1 7 7 DG H5'' H 1 4.03 0.02 . 1 . . . . A 7 DG H5'' . 36616 1 67 . 1 . 1 7 7 DG H8 H 1 7.95 0.02 . 1 . . . . A 7 DG H8 . 36616 1 68 . 1 . 1 8 8 DC H1' H 1 5.98 0.02 . 1 . . . . A 8 DC H1' . 36616 1 69 . 1 . 1 8 8 DC H2' H 1 1.98 0.02 . 1 . . . . A 8 DC H2' . 36616 1 70 . 1 . 1 8 8 DC H2'' H 1 2.38 0.02 . 1 . . . . A 8 DC H2'' . 36616 1 71 . 1 . 1 8 8 DC H3' H 1 4.70 0.02 . 1 . . . . A 8 DC H3' . 36616 1 72 . 1 . 1 8 8 DC H4' H 1 4.10 0.02 . 1 . . . . A 8 DC H4' . 36616 1 73 . 1 . 1 8 8 DC H5 H 1 5.53 0.02 . 1 . . . . A 8 DC H5 . 36616 1 74 . 1 . 1 8 8 DC H5' H 1 3.75 0.02 . 1 . . . . A 8 DC H5' . 36616 1 75 . 1 . 1 8 8 DC H5'' H 1 3.93 0.02 . 1 . . . . A 8 DC H5'' . 36616 1 76 . 1 . 1 8 8 DC H6 H 1 7.52 0.02 . 1 . . . . A 8 DC H6 . 36616 1 77 . 1 . 1 9 9 DT H1' H 1 6.06 0.02 . 1 . . . . A 9 DT H1' . 36616 1 78 . 1 . 1 9 9 DT H2' H 1 2.21 0.02 . 1 . . . . A 9 DT H2' . 36616 1 79 . 1 . 1 9 9 DT H2'' H 1 2.51 0.02 . 1 . . . . A 9 DT H2'' . 36616 1 80 . 1 . 1 9 9 DT H3' H 1 4.70 0.02 . 1 . . . . A 9 DT H3' . 36616 1 81 . 1 . 1 9 9 DT H4' H 1 4.28 0.02 . 1 . . . . A 9 DT H4' . 36616 1 82 . 1 . 1 9 9 DT H5' H 1 4.09 0.02 . 1 . . . . A 9 DT H5' . 36616 1 83 . 1 . 1 9 9 DT H5'' H 1 3.90 0.02 . 1 . . . . A 9 DT H5'' . 36616 1 84 . 1 . 1 9 9 DT H6 H 1 7.49 0.02 . 1 . . . . A 9 DT H6 . 36616 1 85 . 1 . 1 9 9 DT H71 H 1 1.87 0.02 . 1 . . . . A 9 DT H71 . 36616 1 86 . 1 . 1 9 9 DT H72 H 1 1.87 0.02 . 1 . . . . A 9 DT H72 . 36616 1 87 . 1 . 1 9 9 DT H73 H 1 1.87 0.02 . 1 . . . . A 9 DT H73 . 36616 1 88 . 1 . 1 10 10 DG H1 H 1 13.11 0.02 . 1 . . . . A 10 DG H1 . 36616 1 89 . 1 . 1 10 10 DG H1' H 1 5.87 0.02 . 1 . . . . A 10 DG H1' . 36616 1 90 . 1 . 1 10 10 DG H2' H 1 2.71 0.02 . 1 . . . . A 10 DG H2' . 36616 1 91 . 1 . 1 10 10 DG H2'' H 1 2.71 0.02 . 1 . . . . A 10 DG H2'' . 36616 1 92 . 1 . 1 10 10 DG H3' H 1 4.96 0.02 . 1 . . . . A 10 DG H3' . 36616 1 93 . 1 . 1 10 10 DG H4' H 1 4.35 0.02 . 1 . . . . A 10 DG H4' . 36616 1 94 . 1 . 1 10 10 DG H5' H 1 4.11 0.02 . 1 . . . . A 10 DG H5' . 36616 1 95 . 1 . 1 10 10 DG H5'' H 1 4.09 0.02 . 1 . . . . A 10 DG H5'' . 36616 1 96 . 1 . 1 10 10 DG H8 H 1 8.01 0.02 . 1 . . . . A 10 DG H8 . 36616 1 97 . 1 . 1 11 11 DC H1' H 1 6.17 0.02 . 1 . . . . A 11 DC H1' . 36616 1 98 . 1 . 1 11 11 DC H2' H 1 2.18 0.02 . 1 . . . . A 11 DC H2' . 36616 1 99 . 1 . 1 11 11 DC H2'' H 1 2.60 0.02 . 1 . . . . A 11 DC H2'' . 36616 1 100 . 1 . 1 11 11 DC H3' H 1 4.79 0.02 . 1 . . . . A 11 DC H3' . 36616 1 101 . 1 . 1 11 11 DC H4' H 1 4.33 0.02 . 1 . . . . A 11 DC H4' . 36616 1 102 . 1 . 1 11 11 DC H5 H 1 5.40 0.02 . 1 . . . . A 11 DC H5 . 36616 1 103 . 1 . 1 11 11 DC H5' H 1 4.23 0.02 . 1 . . . . A 11 DC H5' . 36616 1 104 . 1 . 1 11 11 DC H5'' H 1 4.17 0.02 . 1 . . . . A 11 DC H5'' . 36616 1 105 . 1 . 1 11 11 DC H6 H 1 7.50 0.02 . 1 . . . . A 11 DC H6 . 36616 1 106 . 1 . 1 11 11 DC H41 H 1 8.39 0.02 . 1 . . . . A 11 DC H41 . 36616 1 107 . 1 . 1 11 11 DC H42 H 1 6.61 0.02 . 1 . . . . A 11 DC H42 . 36616 1 108 . 1 . 1 12 12 DT H1' H 1 5.91 0.02 . 1 . . . . A 12 DT H1' . 36616 1 109 . 1 . 1 12 12 DT H2' H 1 1.61 0.02 . 1 . . . . A 12 DT H2' . 36616 1 110 . 1 . 1 12 12 DT H2'' H 1 2.23 0.02 . 1 . . . . A 12 DT H2'' . 36616 1 111 . 1 . 1 12 12 DT H3 H 1 11.04 0.02 . 1 . . . . A 12 DT H3 . 36616 1 112 . 1 . 1 12 12 DT H3' H 1 4.85 0.02 . 1 . . . . A 12 DT H3' . 36616 1 113 . 1 . 1 12 12 DT H4' H 1 4.04 0.02 . 1 . . . . A 12 DT H4' . 36616 1 114 . 1 . 1 12 12 DT H6 H 1 7.23 0.02 . 1 . . . . A 12 DT H6 . 36616 1 115 . 1 . 1 12 12 DT H71 H 1 1.68 0.02 . 1 . . . . A 12 DT H71 . 36616 1 116 . 1 . 1 12 12 DT H72 H 1 1.68 0.02 . 1 . . . . A 12 DT H72 . 36616 1 117 . 1 . 1 12 12 DT H73 H 1 1.68 0.02 . 1 . . . . A 12 DT H73 . 36616 1 118 . 1 . 1 13 13 DG H1 H 1 13.24 0.02 . 1 . . . . A 13 DG H1 . 36616 1 119 . 1 . 1 13 13 DG H1' H 1 5.97 0.02 . 1 . . . . A 13 DG H1' . 36616 1 120 . 1 . 1 13 13 DG H2' H 1 2.76 0.02 . 1 . . . . A 13 DG H2' . 36616 1 121 . 1 . 1 13 13 DG H2'' H 1 2.76 0.02 . 1 . . . . A 13 DG H2'' . 36616 1 122 . 1 . 1 13 13 DG H3' H 1 5.00 0.02 . 1 . . . . A 13 DG H3' . 36616 1 123 . 1 . 1 13 13 DG H4' H 1 4.38 0.02 . 1 . . . . A 13 DG H4' . 36616 1 124 . 1 . 1 13 13 DG H5' H 1 4.08 0.02 . 1 . . . . A 13 DG H5' . 36616 1 125 . 1 . 1 13 13 DG H5'' H 1 4.03 0.02 . 1 . . . . A 13 DG H5'' . 36616 1 126 . 1 . 1 13 13 DG H8 H 1 8.03 0.02 . 1 . . . . A 13 DG H8 . 36616 1 127 . 1 . 1 14 14 DC H1' H 1 6.26 0.02 . 1 . . . . A 14 DC H1' . 36616 1 128 . 1 . 1 14 14 DC H2' H 1 2.19 0.02 . 1 . . . . A 14 DC H2' . 36616 1 129 . 1 . 1 14 14 DC H2'' H 1 2.23 0.02 . 1 . . . . A 14 DC H2'' . 36616 1 130 . 1 . 1 14 14 DC H3' H 1 4.51 0.02 . 1 . . . . A 14 DC H3' . 36616 1 131 . 1 . 1 14 14 DC H4' H 1 4.09 0.02 . 1 . . . . A 14 DC H4' . 36616 1 132 . 1 . 1 14 14 DC H5 H 1 5.57 0.02 . 1 . . . . A 14 DC H5 . 36616 1 133 . 1 . 1 14 14 DC H5' H 1 4.26 0.02 . 1 . . . . A 14 DC H5' . 36616 1 134 . 1 . 1 14 14 DC H5'' H 1 4.26 0.02 . 1 . . . . A 14 DC H5'' . 36616 1 135 . 1 . 1 14 14 DC H6 H 1 7.52 0.02 . 1 . . . . A 14 DC H6 . 36616 1 136 . 1 . 1 14 14 DC H41 H 1 8.29 0.02 . 1 . . . . A 14 DC H41 . 36616 1 137 . 1 . 1 14 14 DC H42 H 1 6.86 0.02 . 1 . . . . A 14 DC H42 . 36616 1 stop_ save_