################################### # 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 30056 _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' . . . 30056 1 2 '2D DQF-COSY' . . . 30056 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 . . 30056 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 12.17 0.02 . . . . . . . 1 DG H1 . 30056 1 2 . 1 1 1 1 DG H1' H 1 5.86 0.02 . . . . . . . 1 DG H1' . 30056 1 3 . 1 1 1 1 DG H2' H 1 2.74 0.02 . . . . . . . 1 DG H2' . 30056 1 4 . 1 1 1 1 DG H2'' H 1 2.81 0.02 . . . . . . . 1 DG H2'' . 30056 1 5 . 1 1 1 1 DG H3' H 1 4.99 0.02 . . . . . . . 1 DG H3' . 30056 1 6 . 1 1 1 1 DG H4' H 1 4.19 0.02 . . . . . . . 1 DG H4' . 30056 1 7 . 1 1 1 1 DG H8 H 1 7.39 0.02 . . . . . . . 1 DG H8 . 30056 1 8 . 1 1 1 1 DG H21 H 1 10.76 0.02 . . . . . . . 1 DG H21 . 30056 1 9 . 1 1 1 1 DG H22 H 1 6.48 0.02 . . . . . . . 1 DG H22 . 30056 1 10 . 1 1 2 2 DG H1 H 1 12.11 0.02 . . . . . . . 2 DG H1 . 30056 1 11 . 1 1 2 2 DG H1' H 1 6.01 0.02 . . . . . . . 2 DG H1' . 30056 1 12 . 1 1 2 2 DG H2' H 1 2.51 0.02 . . . . . . . 2 DG H2' . 30056 1 13 . 1 1 2 2 DG H2'' H 1 2.80 0.02 . . . . . . . 2 DG H2'' . 30056 1 14 . 1 1 2 2 DG H3' H 1 5.09 0.02 . . . . . . . 2 DG H3' . 30056 1 15 . 1 1 2 2 DG H4' H 1 4.23 0.02 . . . . . . . 2 DG H4' . 30056 1 16 . 1 1 2 2 DG H5' H 1 4.18 0.02 . . . . . . . 2 DG H5' . 30056 1 17 . 1 1 2 2 DG H5'' H 1 4.19 0.02 . . . . . . . 2 DG H5'' . 30056 1 18 . 1 1 2 2 DG H8 H 1 8.14 0.02 . . . . . . . 2 DG H8 . 30056 1 19 . 1 1 3 3 DT H1' H 1 6.36 0.02 . . . . . . . 3 DT H1' . 30056 1 20 . 1 1 3 3 DT H2' H 1 2.40 0.02 . . . . . . . 3 DT H2' . 30056 1 21 . 1 1 3 3 DT H2'' H 1 2.61 0.02 . . . . . . . 3 DT H2'' . 30056 1 22 . 1 1 3 3 DT H3' H 1 4.38 0.02 . . . . . . . 3 DT H3' . 30056 1 23 . 1 1 3 3 DT H4' H 1 4.10 0.02 . . . . . . . 3 DT H4' . 30056 1 24 . 1 1 3 3 DT H5' H 1 3.08 0.02 . . . . . . . 3 DT H5' . 30056 1 25 . 1 1 3 3 DT H5'' H 1 3.09 0.02 . . . . . . . 3 DT H5'' . 30056 1 26 . 1 1 3 3 DT H6 H 1 7.84 0.02 . . . . . . . 3 DT H6 . 30056 1 27 . 1 1 3 3 DT H71 H 1 1.97 0.02 . . . . . . . 3 DT H71 . 30056 1 28 . 1 1 3 3 DT H72 H 1 1.97 0.02 . . . . . . . 3 DT H72 . 30056 1 29 . 1 1 3 3 DT H73 H 1 1.97 0.02 . . . . . . . 3 DT H73 . 30056 1 30 . 1 1 4 4 DT H1' H 1 5.80 0.02 . . . . . . . 4 DT H1' . 30056 1 31 . 1 1 4 4 DT H2' H 1 1.89 0.02 . . . . . . . 4 DT H2' . 30056 1 32 . 1 1 4 4 DT H2'' H 1 2.24 0.02 . . . . . . . 4 DT H2'' . 30056 1 33 . 1 1 4 4 DT H3 H 1 11.00 0.02 . . . . . . . 4 DT H3 . 30056 1 34 . 1 1 4 4 DT H3' H 1 4.62 0.02 . . . . . . . 4 DT H3' . 30056 1 35 . 1 1 4 4 DT H4' H 1 4.06 0.02 . . . . . . . 4 DT H4' . 30056 1 36 . 1 1 4 4 DT H5' H 1 3.52 0.02 . . . . . . . 4 DT H5' . 30056 1 37 . 1 1 4 4 DT H5'' H 1 3.10 0.02 . . . . . . . 4 DT H5'' . 30056 1 38 . 1 1 4 4 DT H6 H 1 7.34 0.02 . . . . . . . 4 DT H6 . 30056 1 39 . 1 1 4 4 DT H71 H 1 1.65 0.02 . . . . . . . 4 DT H71 . 30056 1 40 . 1 1 4 4 DT H72 H 1 1.65 0.02 . . . . . . . 4 DT H72 . 30056 1 41 . 1 1 4 4 DT H73 H 1 1.65 0.02 . . . . . . . 4 DT H73 . 30056 1 42 . 1 1 5 5 DT H1' H 1 5.95 0.02 . . . . . . . 5 DT H1' . 30056 1 43 . 1 1 5 5 DT H2' H 1 2.38 0.02 . . . . . . . 5 DT H2' . 30056 1 44 . 1 1 5 5 DT H2'' H 1 2.23 0.02 . . . . . . . 5 DT H2'' . 30056 1 45 . 1 1 5 5 DT H3 H 1 10.33 0.02 . . . . . . . 5 DT H3 . 30056 1 46 . 1 1 5 5 DT H3' H 1 4.59 0.02 . . . . . . . 5 DT H3' . 30056 1 47 . 1 1 5 5 DT H4' H 1 3.57 0.02 . . . . . . . 5 DT H4' . 30056 1 48 . 1 1 5 5 DT H5' H 1 4.10 0.02 . . . . . . . 5 DT H5' . 30056 1 49 . 1 1 5 5 DT H6 H 1 7.22 0.02 . . . . . . . 5 DT H6 . 30056 1 50 . 1 1 5 5 DT H71 H 1 1.45 0.02 . . . . . . . 5 DT H71 . 30056 1 51 . 1 1 5 5 DT H72 H 1 1.45 0.02 . . . . . . . 5 DT H72 . 30056 1 52 . 1 1 5 5 DT H73 H 1 1.45 0.02 . . . . . . . 5 DT H73 . 30056 1 53 . 1 1 6 6 DG H1 H 1 11.96 0.02 . . . . . . . 6 DG H1 . 30056 1 54 . 1 1 6 6 DG H1' H 1 6.08 0.02 . . . . . . . 6 DG H1' . 30056 1 55 . 1 1 6 6 DG H2' H 1 3.42 0.02 . . . . . . . 6 DG H2' . 30056 1 56 . 1 1 6 6 DG H2'' H 1 2.78 0.02 . . . . . . . 6 DG H2'' . 30056 1 57 . 1 1 6 6 DG H3' H 1 4.37 0.02 . . . . . . . 6 DG H3' . 30056 1 58 . 1 1 6 6 DG H4' H 1 4.19 0.02 . . . . . . . 6 DG H4' . 30056 1 59 . 1 1 6 6 DG H8 H 1 7.60 0.02 . . . . . . . 6 DG H8 . 30056 1 60 . 1 1 7 7 DG H1 H 1 11.66 0.02 . . . . . . . 7 DG H1 . 30056 1 61 . 1 1 7 7 DG H1' H 1 5.94 0.02 . . . . . . . 7 DG H1' . 30056 1 62 . 1 1 7 7 DG H2' H 1 2.65 0.02 . . . . . . . 7 DG H2' . 30056 1 63 . 1 1 7 7 DG H2'' H 1 2.76 0.02 . . . . . . . 7 DG H2'' . 30056 1 64 . 1 1 7 7 DG H3' H 1 5.00 0.02 . . . . . . . 7 DG H3' . 30056 1 65 . 1 1 7 7 DG H4' H 1 4.38 0.02 . . . . . . . 7 DG H4' . 30056 1 66 . 1 1 7 7 DG H5' H 1 4.09 0.02 . . . . . . . 7 DG H5' . 30056 1 67 . 1 1 7 7 DG H5'' H 1 4.08 0.02 . . . . . . . 7 DG H5'' . 30056 1 68 . 1 1 7 7 DG H8 H 1 8.06 0.02 . . . . . . . 7 DG H8 . 30056 1 69 . 1 1 7 7 DG H21 H 1 10.1 0.10 . . . . . . . 7 DG H21 . 30056 1 70 . 1 1 7 7 DG H22 H 1 6.5 0.02 . . . . . . . 7 DG H22 . 30056 1 71 . 1 1 8 8 DT H1' H 1 5.50 0.02 . . . . . . . 8 DT H1' . 30056 1 72 . 1 1 8 8 DT H2' H 1 1.45 0.02 . . . . . . . 8 DT H2' . 30056 1 73 . 1 1 8 8 DT H2'' H 1 2.25 0.02 . . . . . . . 8 DT H2'' . 30056 1 74 . 1 1 8 8 DT H3 H 1 10.49 0.02 . . . . . . . 8 DT H3 . 30056 1 75 . 1 1 8 8 DT H3' H 1 4.45 0.02 . . . . . . . 8 DT H3' . 30056 1 76 . 1 1 8 8 DT H4' H 1 4.01 0.02 . . . . . . . 8 DT H4' . 30056 1 77 . 1 1 8 8 DT H5' H 1 3.61 0.02 . . . . . . . 8 DT H5' . 30056 1 78 . 1 1 8 8 DT H5'' H 1 3.60 0.02 . . . . . . . 8 DT H5'' . 30056 1 79 . 1 1 8 8 DT H6 H 1 7.04 0.02 . . . . . . . 8 DT H6 . 30056 1 80 . 1 1 8 8 DT H71 H 1 1.78 0.02 . . . . . . . 8 DT H71 . 30056 1 81 . 1 1 8 8 DT H72 H 1 1.78 0.02 . . . . . . . 8 DT H72 . 30056 1 82 . 1 1 8 8 DT H73 H 1 1.78 0.02 . . . . . . . 8 DT H73 . 30056 1 83 . 1 1 9 9 DT H1' H 1 5.48 0.02 . . . . . . . 9 DT H1' . 30056 1 84 . 1 1 9 9 DT H2' H 1 2.08 0.02 . . . . . . . 9 DT H2' . 30056 1 85 . 1 1 9 9 DT H2'' H 1 1.94 0.02 . . . . . . . 9 DT H2'' . 30056 1 86 . 1 1 9 9 DT H3 H 1 10.12 0.02 . . . . . . . 9 DT H3 . 30056 1 87 . 1 1 9 9 DT H3' H 1 4.56 0.02 . . . . . . . 9 DT H3' . 30056 1 88 . 1 1 9 9 DT H4' H 1 3.62 0.02 . . . . . . . 9 DT H4' . 30056 1 89 . 1 1 9 9 DT H5' H 1 3.54 0.02 . . . . . . . 9 DT H5' . 30056 1 90 . 1 1 9 9 DT H5'' H 1 3.61 0.02 . . . . . . . 9 DT H5'' . 30056 1 91 . 1 1 9 9 DT H6 H 1 7.28 0.02 . . . . . . . 9 DT H6 . 30056 1 92 . 1 1 9 9 DT H71 H 1 1.57 0.02 . . . . . . . 9 DT H71 . 30056 1 93 . 1 1 9 9 DT H72 H 1 1.57 0.02 . . . . . . . 9 DT H72 . 30056 1 94 . 1 1 9 9 DT H73 H 1 1.57 0.02 . . . . . . . 9 DT H73 . 30056 1 95 . 1 1 10 10 DT H1' H 1 5.43 0.02 . . . . . . . 10 DT H1' . 30056 1 96 . 1 1 10 10 DT H2' H 1 1.75 0.02 . . . . . . . 10 DT H2' . 30056 1 97 . 1 1 10 10 DT H2'' H 1 2.37 0.02 . . . . . . . 10 DT H2'' . 30056 1 98 . 1 1 10 10 DT H3 H 1 9.78 0.02 . . . . . . . 10 DT H3 . 30056 1 99 . 1 1 10 10 DT H3' H 1 4.46 0.02 . . . . . . . 10 DT H3' . 30056 1 100 . 1 1 10 10 DT H6 H 1 7.16 0.02 . . . . . . . 10 DT H6 . 30056 1 101 . 1 1 10 10 DT H71 H 1 1.54 0.02 . . . . . . . 10 DT H71 . 30056 1 102 . 1 1 10 10 DT H72 H 1 1.54 0.02 . . . . . . . 10 DT H72 . 30056 1 103 . 1 1 10 10 DT H73 H 1 1.54 0.02 . . . . . . . 10 DT H73 . 30056 1 104 . 1 1 11 11 DT H1' H 1 5.404 0.02 . . . . . . . 11 DT H1' . 30056 1 105 . 1 1 11 11 DT H2' H 1 1.565 0.02 . . . . . . . 11 DT H2' . 30056 1 106 . 1 1 11 11 DT H2'' H 1 2.218 0.02 . . . . . . . 11 DT H2'' . 30056 1 107 . 1 1 11 11 DT H3' H 1 4.649 0.02 . . . . . . . 11 DT H3' . 30056 1 108 . 1 1 11 11 DT H4' H 1 4.398 0.02 . . . . . . . 11 DT H4' . 30056 1 109 . 1 1 11 11 DT H5' H 1 2.657 0.02 . . . . . . . 11 DT H5' . 30056 1 110 . 1 1 11 11 DT H5'' H 1 4.264 0.02 . . . . . . . 11 DT H5'' . 30056 1 111 . 1 1 11 11 DT H6 H 1 7.076 0.02 . . . . . . . 11 DT H6 . 30056 1 112 . 1 1 11 11 DT H71 H 1 1.424 0.02 . . . . . . . 11 DT H71 . 30056 1 113 . 1 1 11 11 DT H72 H 1 1.424 0.02 . . . . . . . 11 DT H72 . 30056 1 114 . 1 1 11 11 DT H73 H 1 1.424 0.02 . . . . . . . 11 DT H73 . 30056 1 115 . 1 1 12 12 DG H1 H 1 11.11 0.02 . . . . . . . 12 DG H1 . 30056 1 116 . 1 1 12 12 DG H1' H 1 6.10 0.02 . . . . . . . 12 DG H1' . 30056 1 117 . 1 1 12 12 DG H2' H 1 3.45 0.02 . . . . . . . 12 DG H2' . 30056 1 118 . 1 1 12 12 DG H2'' H 1 2.98 0.02 . . . . . . . 12 DG H2'' . 30056 1 119 . 1 1 12 12 DG H3' H 1 4.99 0.02 . . . . . . . 12 DG H3' . 30056 1 120 . 1 1 12 12 DG H8 H 1 7.45 0.02 . . . . . . . 12 DG H8 . 30056 1 121 . 1 1 13 13 DG H1 H 1 11.82 0.02 . . . . . . . 13 DG H1 . 30056 1 122 . 1 1 13 13 DG H1' H 1 6.19 0.02 . . . . . . . 13 DG H1' . 30056 1 123 . 1 1 13 13 DG H2' H 1 2.89 0.02 . . . . . . . 13 DG H2' . 30056 1 124 . 1 1 13 13 DG H2'' H 1 2.48 0.02 . . . . . . . 13 DG H2'' . 30056 1 125 . 1 1 13 13 DG H3' H 1 5.12 0.02 . . . . . . . 13 DG H3' . 30056 1 126 . 1 1 13 13 DG H4' H 1 4.40 0.02 . . . . . . . 13 DG H4' . 30056 1 127 . 1 1 13 13 DG H8 H 1 8.05 0.02 . . . . . . . 13 DG H8 . 30056 1 128 . 1 1 13 13 DG H21 H 1 9.4 0.10 . . . . . . . 13 DG H21 . 30056 1 129 . 1 1 13 13 DG H22 H 1 6.8 0.10 . . . . . . . 13 DG H22 . 30056 1 130 . 1 1 14 14 DT H1' H 1 6.24 0.02 . . . . . . . 14 DT H1' . 30056 1 131 . 1 1 14 14 DT H2' H 1 2.58 0.02 . . . . . . . 14 DT H2' . 30056 1 132 . 1 1 14 14 DT H2'' H 1 2.24 0.02 . . . . . . . 14 DT H2'' . 30056 1 133 . 1 1 14 14 DT H4' H 1 4.32 0.02 . . . . . . . 14 DT H4' . 30056 1 134 . 1 1 14 14 DT H6 H 1 7.82 0.02 . . . . . . . 14 DT H6 . 30056 1 135 . 1 1 14 14 DT H71 H 1 2.00 0.02 . . . . . . . 14 DT H71 . 30056 1 136 . 1 1 14 14 DT H72 H 1 2.00 0.02 . . . . . . . 14 DT H72 . 30056 1 137 . 1 1 14 14 DT H73 H 1 2.00 0.02 . . . . . . . 14 DT H73 . 30056 1 138 . 1 1 15 15 DT H1' H 1 6.15 0.02 . . . . . . . 15 DT H1' . 30056 1 139 . 1 1 15 15 DT H2' H 1 2.65 0.02 . . . . . . . 15 DT H2' . 30056 1 140 . 1 1 15 15 DT H2'' H 1 2.09 0.02 . . . . . . . 15 DT H2'' . 30056 1 141 . 1 1 15 15 DT H3 H 1 10.91 0.02 . . . . . . . 15 DT H3 . 30056 1 142 . 1 1 15 15 DT H3' H 1 4.93 0.02 . . . . . . . 15 DT H3' . 30056 1 143 . 1 1 15 15 DT H6 H 1 7.30 0.02 . . . . . . . 15 DT H6 . 30056 1 144 . 1 1 15 15 DT H71 H 1 1.26 0.02 . . . . . . . 15 DT H71 . 30056 1 145 . 1 1 15 15 DT H72 H 1 1.26 0.02 . . . . . . . 15 DT H72 . 30056 1 146 . 1 1 15 15 DT H73 H 1 1.26 0.02 . . . . . . . 15 DT H73 . 30056 1 147 . 1 1 16 16 DG H1 H 1 11.36 0.02 . . . . . . . 16 DG H1 . 30056 1 148 . 1 1 16 16 DG H1' H 1 6.05 0.02 . . . . . . . 16 DG H1' . 30056 1 149 . 1 1 16 16 DG H2' H 1 3.53 0.02 . . . . . . . 16 DG H2' . 30056 1 150 . 1 1 16 16 DG H2'' H 1 2.96 0.02 . . . . . . . 16 DG H2'' . 30056 1 151 . 1 1 16 16 DG H3' H 1 4.97 0.02 . . . . . . . 16 DG H3' . 30056 1 152 . 1 1 16 16 DG H4' H 1 4.28 0.02 . . . . . . . 16 DG H4' . 30056 1 153 . 1 1 16 16 DG H8 H 1 7.34 0.02 . . . . . . . 16 DG H8 . 30056 1 154 . 1 1 16 16 DG H21 H 1 9.67 0.06 . . . . . . . 16 DG H21 . 30056 1 155 . 1 1 16 16 DG H22 H 1 6.98 0.06 . . . . . . . 16 DG H22 . 30056 1 156 . 1 1 17 17 DG H1 H 1 11.81 0.02 . . . . . . . 17 DG H1 . 30056 1 157 . 1 1 17 17 DG H1' H 1 6.31 0.02 . . . . . . . 17 DG H1' . 30056 1 158 . 1 1 17 17 DG H2' H 1 2.73 0.02 . . . . . . . 17 DG H2' . 30056 1 159 . 1 1 17 17 DG H2'' H 1 2.48 0.02 . . . . . . . 17 DG H2'' . 30056 1 160 . 1 1 17 17 DG H4' H 1 4.28 0.02 . . . . . . . 17 DG H4' . 30056 1 161 . 1 1 17 17 DG H8 H 1 8.27 0.02 . . . . . . . 17 DG H8 . 30056 1 stop_ save_