################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17859 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _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' . . . 17859 1 2 '2D DQF-COSY' . . . 17859 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.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 DC H1' H 1 5.75 0.03 . 1 . . . A 1 DC H1' . 17859 1 2 . 1 1 1 1 DC H2' H 1 2.03 0.03 . 1 . . . A 1 DC H2' . 17859 1 3 . 1 1 1 1 DC H2'' H 1 2.44 0.03 . 1 . . . A 1 DC H2'' . 17859 1 4 . 1 1 1 1 DC H3' H 1 4.7 0.03 . 1 . . . A 1 DC H3' . 17859 1 5 . 1 1 1 1 DC H4' H 1 4.06 0.03 . 1 . . . A 1 DC H4' . 17859 1 6 . 1 1 1 1 DC H5 H 1 5.73 0.03 . 1 . . . A 1 DC H5 . 17859 1 7 . 1 1 1 1 DC H6 H 1 7.64 0.03 . 1 . . . A 1 DC H6 . 17859 1 8 . 1 1 2 2 DG H1' H 1 6.06 0.03 . 1 . . . A 2 DG H1' . 17859 1 9 . 1 1 2 2 DG H2' H 1 2.71 0.03 . 1 . . . A 2 DG H2' . 17859 1 10 . 1 1 2 2 DG H2'' H 1 2.85 0.03 . 1 . . . A 2 DG H2'' . 17859 1 11 . 1 1 2 2 DG H3' H 1 4.99 0.03 . 1 . . . A 2 DG H3' . 17859 1 12 . 1 1 2 2 DG H8 H 1 7.98 0.03 . 1 . . . A 2 DG H8 . 17859 1 13 . 1 1 3 3 DT H1' H 1 6.11 0.03 . 1 . . . A 3 DT H1' . 17859 1 14 . 1 1 3 3 DT H2' H 1 2.18 0.03 . 1 . . . A 3 DT H2' . 17859 1 15 . 1 1 3 3 DT H2'' H 1 2.61 0.03 . 1 . . . A 3 DT H2'' . 17859 1 16 . 1 1 3 3 DT H3' H 1 4.9 0.03 . 1 . . . A 3 DT H3' . 17859 1 17 . 1 1 3 3 DT H6 H 1 7.32 0.03 . 1 . . . A 3 DT H6 . 17859 1 18 . 1 1 3 3 DT H71 H 1 1.42 0.03 . 1 . . . A 3 DT H71 . 17859 1 19 . 1 1 3 3 DT H72 H 1 1.42 0.03 . 1 . . . A 3 DT H72 . 17859 1 20 . 1 1 3 3 DT H73 H 1 1.42 0.03 . 1 . . . A 3 DT H73 . 17859 1 21 . 1 1 4 4 DT H1' H 1 6.13 0.03 . 1 . . . A 4 DT H1' . 17859 1 22 . 1 1 4 4 DT H3' H 1 4.89 0.03 . 1 . . . A 4 DT H3' . 17859 1 23 . 1 1 4 4 DT H6 H 1 7.46 0.03 . 1 . . . A 4 DT H6 . 17859 1 24 . 1 1 4 4 DT H71 H 1 1.64 0.03 . 1 . . . A 4 DT H71 . 17859 1 25 . 1 1 4 4 DT H72 H 1 1.64 0.03 . 1 . . . A 4 DT H72 . 17859 1 26 . 1 1 4 4 DT H73 H 1 1.64 0.03 . 1 . . . A 4 DT H73 . 17859 1 27 . 1 1 5 5 DT H1' H 1 5.97 0.03 . 1 . . . A 5 DT H1' . 17859 1 28 . 1 1 5 5 DT H2' H 1 2.06 0.03 . 1 . . . A 5 DT H2' . 17859 1 29 . 1 1 5 5 DT H2'' H 1 2.4 0.03 . 1 . . . A 5 DT H2'' . 17859 1 30 . 1 1 5 5 DT H3' H 1 4.88 0.03 . 1 . . . A 5 DT H3' . 17859 1 31 . 1 1 5 5 DT H6 H 1 7.37 0.03 . 1 . . . A 5 DT H6 . 17859 1 32 . 1 1 5 5 DT H71 H 1 1.65 0.03 . 1 . . . A 5 DT H71 . 17859 1 33 . 1 1 5 5 DT H72 H 1 1.65 0.03 . 1 . . . A 5 DT H72 . 17859 1 34 . 1 1 5 5 DT H73 H 1 1.65 0.03 . 1 . . . A 5 DT H73 . 17859 1 35 . 1 1 6 6 DC H1' H 1 5.77 0.03 . 1 . . . A 6 DC H1' . 17859 1 36 . 1 1 6 6 DC H2' H 1 2.32 0.03 . 1 . . . A 6 DC H2' . 17859 1 37 . 1 1 6 6 DC H2'' H 1 2.51 0.03 . 1 . . . A 6 DC H2'' . 17859 1 38 . 1 1 6 6 DC H5 H 1 5.6 0.03 . 1 . . . A 6 DC H5 . 17859 1 39 . 1 1 6 6 DC H6 H 1 7.5 0.03 . 1 . . . A 6 DC H6 . 17859 1 40 . 1 1 7 7 LHO H1 H 1 7.17 0.03 . 1 . . . A 7 LHO H1 . 17859 1 41 . 1 1 7 7 LHO H1' H 1 6 0.03 . 1 . . . A 7 LHO H1' . 17859 1 42 . 1 1 7 7 LHO H101 H 1 1.22 0.03 . 1 . . . A 7 LHO H101 . 17859 1 43 . 1 1 7 7 LHO H102 H 1 1.22 0.03 . 1 . . . A 7 LHO H102 . 17859 1 44 . 1 1 7 7 LHO H103 H 1 1.22 0.03 . 1 . . . A 7 LHO H103 . 17859 1 45 . 1 1 7 7 LHO H12' H 1 2.52 0.03 . 1 . . . A 7 LHO H12' . 17859 1 46 . 1 1 7 7 LHO H2 H 1 6.39 0.03 . 1 . . . A 7 LHO H2 . 17859 1 47 . 1 1 7 7 LHO H22' H 1 2.18 0.03 . 1 . . . A 7 LHO H22' . 17859 1 48 . 1 1 7 7 LHO H310 H 1 6.25 0.03 . 1 . . . A 7 LHO H310 . 17859 1 49 . 1 1 7 7 LHO H8 H 1 7.41 0.03 . 1 . . . A 7 LHO H9 . 17859 1 50 . 1 1 7 7 LHO H9 H 1 5.2 0.03 . 1 . . . A 7 LHO H9 . 17859 1 51 . 1 1 8 8 DT H1' H 1 5.98 0.03 . 1 . . . A 8 DT H1' . 17859 1 52 . 1 1 8 8 DT H2' H 1 2.26 0.03 . 1 . . . A 8 DT H2' . 17859 1 53 . 1 1 8 8 DT H2'' H 1 2.51 0.03 . 1 . . . A 8 DT H2'' . 17859 1 54 . 1 1 8 8 DT H6 H 1 7.63 0.03 . 1 . . . A 8 DT H6 . 17859 1 55 . 1 1 8 8 DT H71 H 1 1.66 0.03 . 1 . . . A 8 DT H71 . 17859 1 56 . 1 1 8 8 DT H72 H 1 1.66 0.03 . 1 . . . A 8 DT H72 . 17859 1 57 . 1 1 8 8 DT H73 H 1 1.66 0.03 . 1 . . . A 8 DT H73 . 17859 1 58 . 1 1 9 9 DT H1' H 1 5.71 0.03 . 1 . . . A 9 DT H1' . 17859 1 59 . 1 1 9 9 DT H2' H 1 2.27 0.03 . 1 . . . A 9 DT H2' . 17859 1 60 . 1 1 9 9 DT H2'' H 1 2.52 0.03 . 1 . . . A 9 DT H2'' . 17859 1 61 . 1 1 9 9 DT H6 H 1 7.44 0.03 . 1 . . . A 9 DT H6 . 17859 1 62 . 1 1 9 9 DT H71 H 1 1.62 0.03 . 1 . . . A 9 DT H71 . 17859 1 63 . 1 1 9 9 DT H72 H 1 1.62 0.03 . 1 . . . A 9 DT H72 . 17859 1 64 . 1 1 9 9 DT H73 H 1 1.62 0.03 . 1 . . . A 9 DT H73 . 17859 1 65 . 1 1 10 10 DC H1' H 1 5.99 0.03 . 1 . . . A 10 DC H1' . 17859 1 66 . 1 1 10 10 DC H2' H 1 2.52 0.03 . 1 . . . A 10 DC H2' . 17859 1 67 . 1 1 10 10 DC H2'' H 1 2.79 0.03 . 1 . . . A 10 DC H2'' . 17859 1 68 . 1 1 10 10 DC H5 H 1 5.87 0.03 . 1 . . . A 10 DC H5 . 17859 1 69 . 1 1 10 10 DC H6 H 1 7.64 0.03 . 1 . . . A 10 DC H6 . 17859 1 70 . 1 1 11 11 DT H1' H 1 6.12 0.03 . 1 . . . A 11 DT H1' . 17859 1 71 . 1 1 11 11 DT H2' H 1 2.19 0.03 . 1 . . . A 11 DT H2' . 17859 1 72 . 1 1 11 11 DT H2'' H 1 2.52 0.03 . 1 . . . A 11 DT H2'' . 17859 1 73 . 1 1 11 11 DT H6 H 1 7.49 0.03 . 1 . . . A 11 DT H6 . 17859 1 74 . 1 1 11 11 DT H71 H 1 1.72 0.03 . 1 . . . A 11 DT H71 . 17859 1 75 . 1 1 11 11 DT H72 H 1 1.72 0.03 . 1 . . . A 11 DT H72 . 17859 1 76 . 1 1 11 11 DT H73 H 1 1.72 0.03 . 1 . . . A 11 DT H73 . 17859 1 77 . 1 1 12 12 DC H1' H 1 6.25 0.03 . 1 . . . A 12 DC H1' . 17859 1 78 . 1 1 12 12 DC H2' H 1 2.28 0.03 . 1 . . . A 12 DC H2' . 17859 1 79 . 1 1 12 12 DC H2'' H 1 2.28 0.03 . 1 . . . A 12 DC H2'' . 17859 1 80 . 1 1 12 12 DC H3' H 1 4.57 0.03 . 1 . . . A 12 DC H3' . 17859 1 81 . 1 1 12 12 DC H4' H 1 4.01 0.03 . 1 . . . A 12 DC H4' . 17859 1 82 . 1 1 12 12 DC H5 H 1 5.74 0.03 . 1 . . . A 12 DC H5 . 17859 1 83 . 1 1 12 12 DC H6 H 1 7.62 0.03 . 1 . . . A 12 DC H6 . 17859 1 84 . 2 2 1 1 DG H1' H 1 5.55 0.03 . 1 . . . B 13 DG H1' . 17859 1 85 . 2 2 1 1 DG H2' H 1 2.46 0.03 . 1 . . . B 13 DG H2' . 17859 1 86 . 2 2 1 1 DG H2'' H 1 2.65 0.03 . 1 . . . B 13 DG H2'' . 17859 1 87 . 2 2 1 1 DG H3' H 1 4.82 0.03 . 1 . . . B 13 DG H3' . 17859 1 88 . 2 2 1 1 DG H4' H 1 4.16 0.03 . 1 . . . B 13 DG H4' . 17859 1 89 . 2 2 1 1 DG H8 H 1 7.85 0.03 . 1 . . . B 13 DG H8 . 17859 1 90 . 2 2 2 2 DA H1' H 1 5.95 0.03 . 1 . . . B 14 DA H1' . 17859 1 91 . 2 2 2 2 DA H2' H 1 2.73 0.03 . 1 . . . B 14 DA H2' . 17859 1 92 . 2 2 2 2 DA H2'' H 1 2.86 0.03 . 1 . . . B 14 DA H2'' . 17859 1 93 . 2 2 2 2 DA H3' H 1 5.06 0.03 . 1 . . . B 14 DA H3' . 17859 1 94 . 2 2 2 2 DA H4' H 1 4.39 0.03 . 1 . . . B 14 DA H4' . 17859 1 95 . 2 2 2 2 DA H8 H 1 8.17 0.03 . 1 . . . B 14 DA H8 . 17859 1 96 . 2 2 3 3 DG H1' H 1 5.4 0.03 . 1 . . . B 15 DG H1' . 17859 1 97 . 2 2 3 3 DG H2' H 1 2.53 0.03 . 1 . . . B 15 DG H2' . 17859 1 98 . 2 2 3 3 DG H2'' H 1 2.64 0.03 . 1 . . . B 15 DG H2'' . 17859 1 99 . 2 2 3 3 DG H3' H 1 5.01 0.03 . 1 . . . B 15 DG H3' . 17859 1 100 . 2 2 3 3 DG H4' H 1 4.34 0.03 . 1 . . . B 15 DG H4' . 17859 1 101 . 2 2 3 3 DG H8 H 1 7.7 0.03 . 1 . . . B 15 DG H8 . 17859 1 102 . 2 2 4 4 DA H1' H 1 5.97 0.03 . 1 . . . B 16 DA H1' . 17859 1 103 . 2 2 4 4 DA H2' H 1 2.59 0.03 . 1 . . . B 16 DA H2' . 17859 1 104 . 2 2 4 4 DA H2'' H 1 2.79 0.03 . 1 . . . B 16 DA H2'' . 17859 1 105 . 2 2 4 4 DA H8 H 1 8.05 0.03 . 1 . . . B 16 DA H8 . 17859 1 106 . 2 2 5 5 DA H1' H 1 6.09 0.03 . 1 . . . B 17 DA H1' . 17859 1 107 . 2 2 5 5 DA H2' H 1 2.59 0.03 . 1 . . . B 17 DA H2' . 17859 1 108 . 2 2 5 5 DA H2'' H 1 2.79 0.03 . 1 . . . B 17 DA H2'' . 17859 1 109 . 2 2 5 5 DA H8 H 1 8.18 0.03 . 1 . . . B 17 DA H8 . 17859 1 110 . 2 2 6 6 MM7 H1' H 1 5.05 0.03 . 1 . . . B 18 MM7 H1' . 17859 1 111 . 2 2 6 6 MM7 H12' H 1 2.32 0.03 . 1 . . . B 18 MM7 H12' . 17859 1 112 . 2 2 6 6 MM7 H17 H 1 6.48 0.03 . 1 . . . B 18 MM7 H17 . 17859 1 113 . 2 2 6 6 MM7 H22' H 1 2.6 0.03 . 1 . . . B 18 MM7 H22' . 17859 1 114 . 2 2 6 6 MM7 H27 H 1 7.72 0.03 . 1 . . . B 18 MM7 H27 . 17859 1 115 . 2 2 6 6 MM7 H3 H 1 5.17 0.03 . 1 . . . B 18 MM7 H3 . 17859 1 116 . 2 2 6 6 MM7 H3' H 1 4.85 0.03 . 1 . . . B 18 MM7 H3' . 17859 1 117 . 2 2 6 6 MM7 H4' H 1 4.17 0.03 . 1 . . . B 18 MM7 H4' . 17859 1 118 . 2 2 6 6 MM7 H71 H 1 0.86 0.03 . 1 . . . B 18 MM7 H71 . 17859 1 119 . 2 2 6 6 MM7 H72 H 1 0.86 0.03 . 1 . . . B 18 MM7 H72 . 17859 1 120 . 2 2 6 6 MM7 H73 H 1 0.86 0.03 . 1 . . . B 18 MM7 H73 . 17859 1 121 . 2 2 6 6 MM7 H81 H 1 3.44 0.03 . 1 . . . B 18 MM7 H81 . 17859 1 122 . 2 2 6 6 MM7 H82 H 1 3.44 0.03 . 1 . . . B 18 MM7 H82 . 17859 1 123 . 2 2 6 6 MM7 H83 H 1 3.44 0.03 . 1 . . . B 18 MM7 H83 . 17859 1 124 . 2 2 7 7 DG H1' H 1 5.51 0.03 . 1 . . . B 19 DG H1' . 17859 1 125 . 2 2 7 7 DG H2' H 1 2.59 0.03 . 1 . . . B 19 DG H2' . 17859 1 126 . 2 2 7 7 DG H2'' H 1 2.7 0.03 . 1 . . . B 19 DG H2'' . 17859 1 127 . 2 2 7 7 DG H3' H 1 4.95 0.03 . 1 . . . B 19 DG H3' . 17859 1 128 . 2 2 7 7 DG H4' H 1 4.37 0.03 . 1 . . . B 19 DG H4' . 17859 1 129 . 2 2 7 7 DG H8 H 1 7.75 0.03 . 1 . . . B 19 DG H8 . 17859 1 130 . 2 2 8 8 DA H1' H 1 5.7 0.03 . 1 . . . B 20 DA H1' . 17859 1 131 . 2 2 8 8 DA H2' H 1 2.64 0.03 . 1 . . . B 20 DA H2' . 17859 1 132 . 2 2 8 8 DA H2'' H 1 2.77 0.03 . 1 . . . B 20 DA H2'' . 17859 1 133 . 2 2 8 8 DA H3' H 1 5.01 0.03 . 1 . . . B 20 DA H3' . 17859 1 134 . 2 2 8 8 DA H4' H 1 4.34 0.03 . 1 . . . B 20 DA H4' . 17859 1 135 . 2 2 8 8 DA H8 H 1 8.06 0.03 . 1 . . . B 20 DA H8 . 17859 1 136 . 2 2 9 9 DA H1' H 1 5.84 0.03 . 1 . . . B 21 DA H1' . 17859 1 137 . 2 2 9 9 DA H2' H 1 2.61 0.03 . 1 . . . B 21 DA H2' . 17859 1 138 . 2 2 9 9 DA H2'' H 1 2.8 0.03 . 1 . . . B 21 DA H2'' . 17859 1 139 . 2 2 9 9 DA H3' H 1 5.02 0.03 . 1 . . . B 21 DA H3' . 17859 1 140 . 2 2 9 9 DA H4' H 1 4.41 0.03 . 1 . . . B 21 DA H4' . 17859 1 141 . 2 2 9 9 DA H8 H 1 8.07 0.03 . 1 . . . B 21 DA H8 . 17859 1 142 . 2 2 10 10 DA H1' H 1 6.09 0.03 . 1 . . . B 22 DA H1' . 17859 1 143 . 2 2 10 10 DA H8 H 1 8.06 0.03 . 1 . . . B 22 DA H8 . 17859 1 144 . 2 2 11 11 DC H1' H 1 5.63 0.03 . 1 . . . B 23 DC H1' . 17859 1 145 . 2 2 11 11 DC H2' H 1 1.79 0.03 . 1 . . . B 23 DC H2' . 17859 1 146 . 2 2 11 11 DC H2'' H 1 2.25 0.03 . 1 . . . B 23 DC H2'' . 17859 1 147 . 2 2 11 11 DC H3' H 1 4.74 0.03 . 1 . . . B 23 DC H3' . 17859 1 148 . 2 2 11 11 DC H4' H 1 4.1 0.03 . 1 . . . B 23 DC H4' . 17859 1 149 . 2 2 11 11 DC H5 H 1 5.2 0.03 . 1 . . . B 23 DC H5 . 17859 1 150 . 2 2 11 11 DC H6 H 1 7.16 0.03 . 1 . . . B 23 DC H6 . 17859 1 151 . 2 2 12 12 DG H1' H 1 6.12 0.03 . 1 . . . B 24 DG H1' . 17859 1 152 . 2 2 12 12 DG H2' H 1 2.35 0.03 . 1 . . . B 24 DG H2' . 17859 1 153 . 2 2 12 12 DG H2'' H 1 2.35 0.03 . 1 . . . B 24 DG H2'' . 17859 1 154 . 2 2 12 12 DG H3' H 1 4.64 0.03 . 1 . . . B 24 DG H3' . 17859 1 155 . 2 2 12 12 DG H8 H 1 7.84 0.03 . 1 . . . B 24 DG H8 . 17859 1 stop_ save_