################################### # 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 31176 _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' . . . 31176 1 2 '2D 1H-1H TOCSY' . . . 31176 1 3 '2D 1H-13C HSQC' . . . 31176 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 G H1 H 1 11.81 0.01 . 1 . . . . A 1 G H1 . 31176 1 2 . 1 . 1 1 1 G H1' H 1 5.812 0.01 . 1 . . . . A 1 G H1' . 31176 1 3 . 1 . 1 1 1 G H2' H 1 4.783 0.01 . 1 . . . . A 1 G H2' . 31176 1 4 . 1 . 1 1 1 G H3' H 1 4.58 0.01 . 1 . . . . A 1 G H3' . 31176 1 5 . 1 . 1 1 1 G H4' H 1 4.393 0.01 . 1 . . . . A 1 G H4' . 31176 1 6 . 1 . 1 1 1 G H5' H 1 4.072 0.01 . 2 . . . . A 1 G H5' . 31176 1 7 . 1 . 1 1 1 G H5'' H 1 3.921 0.01 . 2 . . . . A 1 G H5'' . 31176 1 8 . 1 . 1 1 1 G H8 H 1 8.072 0.01 . 1 . . . . A 1 G H8 . 31176 1 9 . 1 . 1 1 1 G H21 H 1 6.116 0.01 . 1 . . . . A 1 G H21 . 31176 1 10 . 1 . 1 1 1 G H22 H 1 7.71 0.01 . 1 . . . . A 1 G H22 . 31176 1 11 . 1 . 1 1 1 G C2' C 13 75.24 0.03 . 1 . . . . A 1 G C2' . 31176 1 12 . 1 . 1 1 1 G C4' C 13 84.56 0.03 . 1 . . . . A 1 G C4' . 31176 1 13 . 1 . 1 1 1 G C5' C 13 62.5 0.03 . 1 . . . . A 1 G C5' . 31176 1 14 . 1 . 1 2 2 A H1' H 1 5.96 0.01 . 1 . . . . A 2 A H1' . 31176 1 15 . 1 . 1 2 2 A H2 H 1 7.426 0.01 . 1 . . . . A 2 A H2 . 31176 1 16 . 1 . 1 2 2 A H2' H 1 4.814 0.01 . 1 . . . . A 2 A H2' . 31176 1 17 . 1 . 1 2 2 A H3' H 1 4.708 0.01 . 1 . . . . A 2 A H3' . 31176 1 18 . 1 . 1 2 2 A H4' H 1 4.487 0.01 . 1 . . . . A 2 A H4' . 31176 1 19 . 1 . 1 2 2 A H5' H 1 4.597 0.01 . 2 . . . . A 2 A H5' . 31176 1 20 . 1 . 1 2 2 A H5'' H 1 4.16 0.01 . 2 . . . . A 2 A H5'' . 31176 1 21 . 1 . 1 2 2 A H8 H 1 7.945 0.01 . 1 . . . . A 2 A H8 . 31176 1 22 . 1 . 1 2 2 A H61 H 1 7.756 0.01 . 1 . . . . A 2 A H61 . 31176 1 23 . 1 . 1 2 2 A H62 H 1 6.322 0.01 . 1 . . . . A 2 A H62 . 31176 1 24 . 1 . 1 2 2 A C2' C 13 75.78 0.03 . 1 . . . . A 2 A C2' . 31176 1 25 . 1 . 1 2 2 A C3' C 13 72.61 0.03 . 1 . . . . A 2 A C3' . 31176 1 26 . 1 . 1 2 2 A C5' C 13 64.8 0.03 . 1 . . . . A 2 A C5' . 31176 1 27 . 1 . 1 3 3 G H1 H 1 13.02 0.01 . 1 . . . . A 3 G H1 . 31176 1 28 . 1 . 1 3 3 G H1' H 1 5.463 0.01 . 1 . . . . A 3 G H1' . 31176 1 29 . 1 . 1 3 3 G H2' H 1 4.319 0.01 . 1 . . . . A 3 G H2' . 31176 1 30 . 1 . 1 3 3 G H3' H 1 4.275 0.01 . 1 . . . . A 3 G H3' . 31176 1 31 . 1 . 1 3 3 G H4' H 1 4.435 0.01 . 1 . . . . A 3 G H4' . 31176 1 32 . 1 . 1 3 3 G H5' H 1 4.355 0.01 . 2 . . . . A 3 G H5' . 31176 1 33 . 1 . 1 3 3 G H5'' H 1 3.987 0.01 . 2 . . . . A 3 G H5'' . 31176 1 34 . 1 . 1 3 3 G H8 H 1 7.012 0.01 . 1 . . . . A 3 G H8 . 31176 1 35 . 1 . 1 3 3 G H21 H 1 5.792 0.01 . 1 . . . . A 3 G H21 . 31176 1 36 . 1 . 1 3 3 G H22 H 1 7.566 0.01 . 1 . . . . A 3 G H22 . 31176 1 37 . 1 . 1 3 3 G C2' C 13 75.56 0.03 . 1 . . . . A 3 G C2' . 31176 1 38 . 1 . 1 3 3 G C3' C 13 73.23 0.03 . 1 . . . . A 3 G C3' . 31176 1 39 . 1 . 1 3 3 G C5' C 13 66.53 0.03 . 1 . . . . A 3 G C5' . 31176 1 40 . 1 . 1 4 4 G H1 H 1 10.14 0.01 . 1 . . . . A 4 G H1 . 31176 1 41 . 1 . 1 4 4 G H1' H 1 5.602 0.01 . 1 . . . . A 4 G H1' . 31176 1 42 . 1 . 1 4 4 G H2' H 1 4.267 0.01 . 1 . . . . A 4 G H2' . 31176 1 43 . 1 . 1 4 4 G H3' H 1 4.583 0.01 . 1 . . . . A 4 G H3' . 31176 1 44 . 1 . 1 4 4 G H4' H 1 4.355 0.01 . 1 . . . . A 4 G H4' . 31176 1 45 . 1 . 1 4 4 G H5' H 1 4.502 0.01 . 2 . . . . A 4 G H5' . 31176 1 46 . 1 . 1 4 4 G H5'' H 1 4.02 0.01 . 2 . . . . A 4 G H5'' . 31176 1 47 . 1 . 1 4 4 G H8 H 1 7.154 0.01 . 1 . . . . A 4 G H8 . 31176 1 48 . 1 . 1 4 4 G H21 H 1 6.211 0.02 . 1 . . . . A 4 G H21 . 31176 1 49 . 1 . 1 4 4 G H22 H 1 6.211 0.02 . 1 . . . . A 4 G H22 . 31176 1 50 . 1 . 1 4 4 G C2' C 13 75.43 0.02 . 1 . . . . A 4 G C2' . 31176 1 51 . 1 . 1 5 5 A H1' H 1 6.01 0.01 . 1 . . . . A 5 A H1' . 31176 1 52 . 1 . 1 5 5 A H2 H 1 7.885 0.01 . 1 . . . . A 5 A H2 . 31176 1 53 . 1 . 1 5 5 A H2' H 1 4.776 0.01 . 1 . . . . A 5 A H2' . 31176 1 54 . 1 . 1 5 5 A H3' H 1 4.781 0.01 . 1 . . . . A 5 A H3' . 31176 1 55 . 1 . 1 5 5 A H4' H 1 4.426 0.01 . 1 . . . . A 5 A H4' . 31176 1 56 . 1 . 1 5 5 A H8 H 1 8.162 0.01 . 1 . . . . A 5 A H8 . 31176 1 57 . 1 . 1 5 5 A H61 H 1 7.647 0.02 . 2 . . . . A 5 A H61 . 31176 1 58 . 1 . 1 5 5 A H62 H 1 7.647 0.02 . 2 . . . . A 5 A H62 . 31176 1 59 . 1 . 1 5 5 A C2' C 13 76.4 0.03 . 1 . . . . A 5 A C2' . 31176 1 60 . 1 . 1 6 6 G H1 H 1 13.06 0.01 . 1 . . . . A 6 G H1 . 31176 1 61 . 1 . 1 6 6 G H1' H 1 5.478 0.01 . 1 . . . . A 6 G H1' . 31176 1 62 . 1 . 1 6 6 G H2' H 1 4.56 0.01 . 1 . . . . A 6 G H2' . 31176 1 63 . 1 . 1 6 6 G H3' H 1 3.963 0.01 . 1 . . . . A 6 G H3' . 31176 1 64 . 1 . 1 6 6 G H4' H 1 4.488 0.01 . 1 . . . . A 6 G H4' . 31176 1 65 . 1 . 1 6 6 G H5' H 1 4.215 0.01 . 2 . . . . A 6 G H5' . 31176 1 66 . 1 . 1 6 6 G H5'' H 1 4.008 0.01 . 2 . . . . A 6 G H5'' . 31176 1 67 . 1 . 1 6 6 G H8 H 1 7.073 0.01 . 1 . . . . A 6 G H8 . 31176 1 68 . 1 . 1 6 6 G H21 H 1 6.063 0.02 . 1 . . . . A 6 G H21 . 31176 1 69 . 1 . 1 6 6 G H22 H 1 6.063 0.02 . 1 . . . . A 6 G H22 . 31176 1 70 . 1 . 1 6 6 G C2' C 13 75.42 0.03 . 1 . . . . A 6 G C2' . 31176 1 71 . 1 . 1 6 6 G C3' C 13 74.06 0.03 . 1 . . . . A 6 G C3' . 31176 1 72 . 1 . 1 7 7 U H1' H 1 5.565 0.01 . 1 . . . . A 7 U H1' . 31176 1 73 . 1 . 1 7 7 U H2' H 1 3.993 0.01 . 1 . . . . A 7 U H2' . 31176 1 74 . 1 . 1 7 7 U H3 H 1 12.32 0.01 . 1 . . . . A 7 U H3 . 31176 1 75 . 1 . 1 7 7 U H3' H 1 4.489 0.01 . 1 . . . . A 7 U H3' . 31176 1 76 . 1 . 1 7 7 U H4' H 1 4.361 0.01 . 1 . . . . A 7 U H4' . 31176 1 77 . 1 . 1 7 7 U H5 H 1 5.182 0.01 . 1 . . . . A 7 U H5 . 31176 1 78 . 1 . 1 7 7 U H6 H 1 7.599 0.01 . 1 . . . . A 7 U H6 . 31176 1 79 . 1 . 1 7 7 U C2' C 13 75.48 0.03 . 1 . . . . A 7 U C2' . 31176 1 80 . 1 . 1 8 8 C H1' H 1 5.485 0.01 . 1 . . . . A 8 C H1' . 31176 1 81 . 1 . 1 8 8 C H2' H 1 4.122 0.01 . 1 . . . . A 8 C H2' . 31176 1 82 . 1 . 1 8 8 C H3' H 1 4.487 0.01 . 1 . . . . A 8 C H3' . 31176 1 83 . 1 . 1 8 8 C H4' H 1 4.315 0.01 . 1 . . . . A 8 C H4' . 31176 1 84 . 1 . 1 8 8 C H5 H 1 5.572 0.01 . 1 . . . . A 8 C H5 . 31176 1 85 . 1 . 1 8 8 C H6 H 1 8.029 0.01 . 1 . . . . A 8 C H6 . 31176 1 86 . 1 . 1 8 8 C H41 H 1 8.335 0.01 . 1 . . . . A 8 C H41 . 31176 1 87 . 1 . 1 8 8 C H42 H 1 7.07 0.01 . 1 . . . . A 8 C H42 . 31176 1 88 . 1 . 1 8 8 C C2' C 13 75.54 0.03 . 1 . . . . A 8 C C2' . 31176 1 89 . 1 . 1 9 9 U H1' H 1 5.383 0.01 . 1 . . . . A 9 U H1' . 31176 1 90 . 1 . 1 9 9 U H2' H 1 4.415 0.01 . 1 . . . . A 9 U H2' . 31176 1 91 . 1 . 1 9 9 U H3 H 1 13.91 0.01 . 1 . . . . A 9 U H3 . 31176 1 92 . 1 . 1 9 9 U H3' H 1 4.417 0.01 . 1 . . . . A 9 U H3' . 31176 1 93 . 1 . 1 9 9 U H4' H 1 4.34 0.01 . 1 . . . . A 9 U H4' . 31176 1 94 . 1 . 1 9 9 U H5 H 1 5.321 0.01 . 1 . . . . A 9 U H5 . 31176 1 95 . 1 . 1 9 9 U H6 H 1 7.809 0.01 . 1 . . . . A 9 U H6 . 31176 1 96 . 1 . 1 9 9 U C2' C 13 75.12 0.03 . 1 . . . . A 9 U C2' . 31176 1 97 . 1 . 1 9 9 U C3' C 13 72.01 0.03 . 1 . . . . A 9 U C3' . 31176 1 98 . 1 . 1 10 10 C H1' H 1 5.481 0.01 . 1 . . . . A 10 C H1' . 31176 1 99 . 1 . 1 10 10 C H2' H 1 4.329 0.01 . 1 . . . . A 10 C H2' . 31176 1 100 . 1 . 1 10 10 C H3' H 1 4.418 0.01 . 1 . . . . A 10 C H3' . 31176 1 101 . 1 . 1 10 10 C H4' H 1 4.345 0.01 . 1 . . . . A 10 C H4' . 31176 1 102 . 1 . 1 10 10 C H5 H 1 5.534 0.01 . 1 . . . . A 10 C H5 . 31176 1 103 . 1 . 1 10 10 C H6 H 1 7.736 0.01 . 1 . . . . A 10 C H6 . 31176 1 104 . 1 . 1 10 10 C H41 H 1 8.024 0.01 . 1 . . . . A 10 C H41 . 31176 1 105 . 1 . 1 10 10 C H42 H 1 6.978 0.01 . 1 . . . . A 10 C H42 . 31176 1 106 . 1 . 1 10 10 C C2' C 13 75.54 0.03 . 1 . . . . A 10 C C2' . 31176 1 107 . 1 . 1 10 10 C C3' C 13 72.02 0.03 . 1 . . . . A 10 C C3' . 31176 1 108 . 1 . 1 11 11 A H1' H 1 5.844 0.01 . 1 . . . . A 11 A H1' . 31176 1 109 . 1 . 1 11 11 A H2 H 1 7.123 0.01 . 1 . . . . A 11 A H2 . 31176 1 110 . 1 . 1 11 11 A H2' H 1 3.946 0.01 . 1 . . . . A 11 A H2' . 31176 1 111 . 1 . 1 11 11 A H3' H 1 4.223 0.01 . 1 . . . . A 11 A H3' . 31176 1 112 . 1 . 1 11 11 A H4' H 1 4.152 0.01 . 1 . . . . A 11 A H4' . 31176 1 113 . 1 . 1 11 11 A H8 H 1 7.918 0.01 . 1 . . . . A 11 A H8 . 31176 1 114 . 1 . 1 11 11 A H61 H 1 6.504 0.02 . 1 . . . . A 11 A H61 . 31176 1 115 . 1 . 1 11 11 A H62 H 1 6.504 0.02 . 1 . . . . A 11 A H62 . 31176 1 116 . 1 . 1 11 11 A C2' C 13 77.8 0.03 . 1 . . . . A 11 A C2' . 31176 1 117 . 1 . 1 11 11 A C3' C 13 69.97 0.03 . 1 . . . . A 11 A C3' . 31176 1 118 . 1 . 1 11 11 A C4' C 13 83.62 0.03 . 1 . . . . A 11 A C4' . 31176 1 stop_ save_