################################### # 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 50987 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name GGCCTG3 _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' . . . 50987 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 . . 50987 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 13.03 0.01 . 1 . . . . . 1 G H1 . 50987 1 2 . 1 . 1 1 1 DG H1' H 1 5.82 0.01 . 1 . . . . . 1 G H1' . 50987 1 3 . 1 . 1 1 1 DG H2' H 1 2.61 0.01 . 1 . . . . . 1 G H2' . 50987 1 4 . 1 . 1 1 1 DG H2'' H 1 2.79 0.01 . 1 . . . . . 1 G H2'' . 50987 1 5 . 1 . 1 1 1 DG H3' H 1 4.84 0.01 . 1 . . . . . 1 G H3' . 50987 1 6 . 1 . 1 1 1 DG H8 H 1 7.91 0.01 . 1 . . . . . 1 G H8 . 50987 1 7 . 1 . 1 2 2 DG H1 H 1 13.03 0.01 . 1 . . . . . 2 G H1 . 50987 1 8 . 1 . 1 2 2 DG H1' H 1 5.97 0.01 . 1 . . . . . 2 G H1' . 50987 1 9 . 1 . 1 2 2 DG H2' H 1 2.62 0.01 . 1 . . . . . 2 G H2' . 50987 1 10 . 1 . 1 2 2 DG H2'' H 1 2.72 0.01 . 1 . . . . . 2 G H2'' . 50987 1 11 . 1 . 1 2 2 DG H3' H 1 4.98 0.01 . 1 . . . . . 2 G H3' . 50987 1 12 . 1 . 1 2 2 DG H8 H 1 7.81 0.01 . 1 . . . . . 2 G H8 . 50987 1 13 . 1 . 1 3 3 DC H1' H 1 6.04 0.01 . 1 . . . . . 3 C H1' . 50987 1 14 . 1 . 1 3 3 DC H2' H 1 2.14 0.01 . 1 . . . . . 3 C H2' . 50987 1 15 . 1 . 1 3 3 DC H2'' H 1 2.49 0.01 . 1 . . . . . 3 C H2'' . 50987 1 16 . 1 . 1 3 3 DC H5 H 1 5.29 0.01 . 1 . . . . . 3 C H5 . 50987 1 17 . 1 . 1 3 3 DC H6 H 1 7.40 0.01 . 1 . . . . . 3 C H6 . 50987 1 18 . 1 . 1 3 3 DC H41 H 1 8.14 0.01 . 1 . . . . . 3 C H41 . 50987 1 19 . 1 . 1 3 3 DC H42 H 1 6.41 0.01 . 1 . . . . . 3 C H42 . 50987 1 20 . 1 . 1 4 4 DC H1' H 1 6.00 0.01 . 1 . . . . . 4 C H1' . 50987 1 21 . 1 . 1 4 4 DC H2' H 1 2.05 0.01 . 1 . . . . . 4 C H2' . 50987 1 22 . 1 . 1 4 4 DC H2'' H 1 2.49 0.01 . 1 . . . . . 4 C H2'' . 50987 1 23 . 1 . 1 4 4 DC H3' H 1 4.77 0.01 . 1 . . . . . 4 C H3' . 50987 1 24 . 1 . 1 4 4 DC H5 H 1 5.48 0.01 . 1 . . . . . 4 C H5 . 50987 1 25 . 1 . 1 4 4 DC H6 H 1 7.45 0.01 . 1 . . . . . 4 C H6 . 50987 1 26 . 1 . 1 4 4 DC H41 H 1 8.42 0.01 . 1 . . . . . 4 C H41 . 50987 1 27 . 1 . 1 4 4 DC H42 H 1 6.77 0.01 . 1 . . . . . 4 C H42 . 50987 1 28 . 1 . 1 5 5 DT H1' H 1 5.59 0.01 . 1 . . . . . 5 T H1' . 50987 1 29 . 1 . 1 5 5 DT H2' H 1 2.28 0.01 . 1 . . . . . 5 T H2' . 50987 1 30 . 1 . 1 5 5 DT H2'' H 1 2.37 0.01 . 1 . . . . . 5 T H2'' . 50987 1 31 . 1 . 1 5 5 DT H3 H 1 11.73 0.01 . 1 . . . . . 5 T H3 . 50987 1 32 . 1 . 1 5 5 DT H3' H 1 4.84 0.01 . 1 . . . . . 5 T H3' . 50987 1 33 . 1 . 1 5 5 DT H6 H 1 7.47 0.01 . 1 . . . . . 5 T H6 . 50987 1 34 . 1 . 1 5 5 DT H71 H 1 1.76 0.01 . 1 . . . . . 5 T H71 . 50987 1 35 . 1 . 1 5 5 DT H72 H 1 1.76 0.01 . 1 . . . . . 5 T H72 . 50987 1 36 . 1 . 1 5 5 DT H73 H 1 1.76 0.01 . 1 . . . . . 5 T H73 . 50987 1 37 . 1 . 1 6 6 DG H1 H 1 10.84 0.01 . 1 . . . . . 6 G H1 . 50987 1 38 . 1 . 1 6 6 DG H1' H 1 5.74 0.01 . 1 . . . . . 6 G H1' . 50987 1 39 . 1 . 1 6 6 DG H2' H 1 2.55 0.01 . 1 . . . . . 6 G H2' . 50987 1 40 . 1 . 1 6 6 DG H2'' H 1 2.76 0.01 . 1 . . . . . 6 G H2'' . 50987 1 41 . 1 . 1 6 6 DG H3' H 1 4.97 0.01 . 1 . . . . . 6 G H3' . 50987 1 42 . 1 . 1 6 6 DG H8 H 1 7.81 0.01 . 1 . . . . . 6 G H8 . 50987 1 43 . 1 . 1 7 7 DG H1 H 1 12.99 0.01 . 1 . . . . . 7 G H1 . 50987 1 44 . 1 . 1 7 7 DG H1' H 1 5.58 0.01 . 1 . . . . . 7 G H1' . 50987 1 45 . 1 . 1 7 7 DG H2' H 1 2.55 0.01 . 1 . . . . . 7 G H2' . 50987 1 46 . 1 . 1 7 7 DG H2'' H 1 2.68 0.01 . 1 . . . . . 7 G H2'' . 50987 1 47 . 1 . 1 7 7 DG H3' H 1 4.96 0.01 . 1 . . . . . 7 G H3' . 50987 1 48 . 1 . 1 7 7 DG H8 H 1 7.67 0.01 . 1 . . . . . 7 G H8 . 50987 1 49 . 1 . 1 8 8 DG H1 H 1 12.94 0.01 . 1 . . . . . 8 G H1 . 50987 1 50 . 1 . 1 8 8 DG H1' H 1 5.85 0.01 . 1 . . . . . 8 G H1' . 50987 1 51 . 1 . 1 8 8 DG H2' H 1 2.53 0.01 . 1 . . . . . 8 G H2' . 50987 1 52 . 1 . 1 8 8 DG H2'' H 1 2.67 0.01 . 1 . . . . . 8 G H2'' . 50987 1 53 . 1 . 1 8 8 DG H3' H 1 4.94 0.01 . 1 . . . . . 8 G H3' . 50987 1 54 . 1 . 1 8 8 DG H8 H 1 7.69 0.01 . 1 . . . . . 8 G H8 . 50987 1 55 . 1 . 1 9 9 DC H1' H 1 5.91 0.01 . 1 . . . . . 9 C H1' . 50987 1 56 . 1 . 1 9 9 DC H2' H 1 2.09 0.01 . 1 . . . . . 9 C H2' . 50987 1 57 . 1 . 1 9 9 DC H2'' H 1 2.44 0.01 . 1 . . . . . 9 C H2'' . 50987 1 58 . 1 . 1 9 9 DC H3' H 1 4.76 0.01 . 1 . . . . . 9 C H3' . 50987 1 59 . 1 . 1 9 9 DC H5 H 1 5.22 0.01 . 1 . . . . . 9 C H5 . 50987 1 60 . 1 . 1 9 9 DC H6 H 1 7.31 0.01 . 1 . . . . . 9 C H6 . 50987 1 61 . 1 . 1 9 9 DC H41 H 1 8.02 0.01 . 1 . . . . . 9 C H41 . 50987 1 62 . 1 . 1 9 9 DC H42 H 1 6.35 0.01 . 1 . . . . . 9 C H42 . 50987 1 63 . 1 . 1 10 10 DC H1' H 1 5.97 0.01 . 1 . . . . . 10 C H1' . 50987 1 64 . 1 . 1 10 10 DC H2' H 1 2.03 0.01 . 1 . . . . . 10 C H2' . 50987 1 65 . 1 . 1 10 10 DC H2'' H 1 2.48 0.01 . 1 . . . . . 10 C H2'' . 50987 1 66 . 1 . 1 10 10 DC H5 H 1 5.45 0.01 . 1 . . . . . 10 C H5 . 50987 1 67 . 1 . 1 10 10 DC H6 H 1 7.40 0.01 . 1 . . . . . 10 C H6 . 50987 1 68 . 1 . 1 10 10 DC H41 H 1 8.37 0.01 . 1 . . . . . 10 C H41 . 50987 1 69 . 1 . 1 10 10 DC H42 H 1 6.74 0.01 . 1 . . . . . 10 C H42 . 50987 1 70 . 1 . 1 11 11 DT H1' H 1 5.58 0.01 . 1 . . . . . 11 T H1' . 50987 1 71 . 1 . 1 11 11 DT H2' H 1 2.28 0.01 . 1 . . . . . 11 T H2' . 50987 1 72 . 1 . 1 11 11 DT H2'' H 1 2.37 0.01 . 1 . . . . . 11 T H2'' . 50987 1 73 . 1 . 1 11 11 DT H3' H 1 4.84 0.01 . 1 . . . . . 11 T H3' . 50987 1 74 . 1 . 1 11 11 DT H6 H 1 7.47 0.01 . 1 . . . . . 11 T H6 . 50987 1 75 . 1 . 1 11 11 DT H71 H 1 1.76 0.01 . 1 . . . . . 11 T H71 . 50987 1 76 . 1 . 1 11 11 DT H72 H 1 1.76 0.01 . 1 . . . . . 11 T H72 . 50987 1 77 . 1 . 1 11 11 DT H73 H 1 1.76 0.01 . 1 . . . . . 11 T H73 . 50987 1 78 . 1 . 1 12 12 DG H1 H 1 10.84 0.01 . 1 . . . . . 12 G H1 . 50987 1 79 . 1 . 1 12 12 DG H1' H 1 5.75 0.01 . 1 . . . . . 12 G H1' . 50987 1 80 . 1 . 1 12 12 DG H2' H 1 2.56 0.01 . 1 . . . . . 12 G H2' . 50987 1 81 . 1 . 1 12 12 DG H2'' H 1 2.77 0.01 . 1 . . . . . 12 G H2'' . 50987 1 82 . 1 . 1 12 12 DG H3' H 1 4.97 0.01 . 1 . . . . . 12 G H3' . 50987 1 83 . 1 . 1 12 12 DG H8 H 1 7.82 0.01 . 1 . . . . . 12 G H8 . 50987 1 84 . 1 . 1 13 13 DG H1 H 1 13.03 0.01 . 1 . . . . . 13 G H1 . 50987 1 85 . 1 . 1 13 13 DG H1' H 1 5.60 0.01 . 1 . . . . . 13 G H1' . 50987 1 86 . 1 . 1 13 13 DG H2' H 1 2.57 0.01 . 1 . . . . . 13 G H2' . 50987 1 87 . 1 . 1 13 13 DG H2'' H 1 2.69 0.01 . 1 . . . . . 13 G H2'' . 50987 1 88 . 1 . 1 13 13 DG H3' H 1 4.97 0.01 . 1 . . . . . 13 G H3' . 50987 1 89 . 1 . 1 13 13 DG H8 H 1 7.68 0.01 . 1 . . . . . 13 G H8 . 50987 1 90 . 1 . 1 14 14 DG H1 H 1 13.03 0.01 . 1 . . . . . 14 G H1 . 50987 1 91 . 1 . 1 14 14 DG H1' H 1 5.88 0.01 . 1 . . . . . 14 G H1' . 50987 1 92 . 1 . 1 14 14 DG H2' H 1 2.55 0.01 . 1 . . . . . 14 G H2' . 50987 1 93 . 1 . 1 14 14 DG H2'' H 1 2.69 0.01 . 1 . . . . . 14 G H2'' . 50987 1 94 . 1 . 1 14 14 DG H3' H 1 4.94 0.01 . 1 . . . . . 14 G H3' . 50987 1 95 . 1 . 1 14 14 DG H8 H 1 7.70 0.01 . 1 . . . . . 14 G H8 . 50987 1 96 . 1 . 1 15 15 DC H1' H 1 5.92 0.01 . 1 . . . . . 15 C H1' . 50987 1 97 . 1 . 1 15 15 DC H2' H 1 2.09 0.01 . 1 . . . . . 15 C H2' . 50987 1 98 . 1 . 1 15 15 DC H2'' H 1 2.43 0.01 . 1 . . . . . 15 C H2'' . 50987 1 99 . 1 . 1 15 15 DC H3' H 1 4.76 0.01 . 1 . . . . . 15 C H3' . 50987 1 100 . 1 . 1 15 15 DC H5 H 1 5.31 0.01 . 1 . . . . . 15 C H5 . 50987 1 101 . 1 . 1 15 15 DC H6 H 1 7.35 0.01 . 1 . . . . . 15 C H6 . 50987 1 102 . 1 . 1 15 15 DC H41 H 1 8.31 0.01 . 1 . . . . . 15 C H41 . 50987 1 103 . 1 . 1 15 15 DC H42 H 1 6.48 0.01 . 1 . . . . . 15 C H42 . 50987 1 104 . 1 . 1 16 16 DC H1' H 1 6.08 0.01 . 1 . . . . . 16 C H1' . 50987 1 105 . 1 . 1 16 16 DC H2' H 1 2.23 0.01 . 1 . . . . . 16 C H2' . 50987 1 106 . 1 . 1 16 16 DC H2'' H 1 2.41 0.01 . 1 . . . . . 16 C H2'' . 50987 1 107 . 1 . 1 16 16 DC H5 H 1 5.58 0.01 . 1 . . . . . 16 C H5 . 50987 1 108 . 1 . 1 16 16 DC H6 H 1 7.56 0.01 . 1 . . . . . 16 C H6 . 50987 1 109 . 1 . 1 16 16 DC H41 H 1 8.42 0.01 . 1 . . . . . 16 C H41 . 50987 1 110 . 1 . 1 16 16 DC H42 H 1 6.99 0.01 . 1 . . . . . 16 C H42 . 50987 1 111 . 1 . 1 17 17 DT H1' H 1 6.10 0.01 . 1 . . . . . 17 T H1' . 50987 1 112 . 1 . 1 17 17 DT H2' H 1 1.98 0.01 . 1 . . . . . 17 T H2' . 50987 1 113 . 1 . 1 17 17 DT H2'' H 1 2.32 0.01 . 1 . . . . . 17 T H2'' . 50987 1 114 . 1 . 1 17 17 DT H3' H 1 4.72 0.01 . 1 . . . . . 17 T H3' . 50987 1 115 . 1 . 1 17 17 DT H6 H 1 7.49 0.01 . 1 . . . . . 17 T H6 . 50987 1 116 . 1 . 1 17 17 DT H71 H 1 1.78 0.01 . 1 . . . . . 17 T H71 . 50987 1 117 . 1 . 1 17 17 DT H72 H 1 1.78 0.01 . 1 . . . . . 17 T H72 . 50987 1 118 . 1 . 1 17 17 DT H73 H 1 1.78 0.01 . 1 . . . . . 17 T H73 . 50987 1 119 . 1 . 1 18 18 DG H1' H 1 6.04 0.01 . 1 . . . . . 18 G H1' . 50987 1 120 . 1 . 1 18 18 DG H2' H 1 2.57 0.01 . 1 . . . . . 18 G H2' . 50987 1 121 . 1 . 1 18 18 DG H2'' H 1 2.33 0.01 . 1 . . . . . 18 G H2'' . 50987 1 122 . 1 . 1 18 18 DG H3' H 1 4.53 0.01 . 1 . . . . . 18 G H3' . 50987 1 123 . 1 . 1 18 18 DG H8 H 1 7.83 0.01 . 1 . . . . . 18 G H8 . 50987 1 stop_ save_