################################### # 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 36685 _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 TOCSY' 1 $sample_1 isotropic 36685 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36685 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 5.718 0.0015 . 1 . . . . A 1 G H1' . 36685 1 2 . 1 . 1 1 1 G H8 H 1 7.993 0.000 . 1 . . . . A 1 G H8 . 36685 1 3 . 1 . 1 2 2 G H1 H 1 12.490 0.0007 . 1 . . . . A 2 G H1 . 36685 1 4 . 1 . 1 2 2 G H1' H 1 5.876 0.000 . 1 . . . . A 2 G H1' . 36685 1 5 . 1 . 1 2 2 G H8 H 1 7.457 0.0015 . 1 . . . . A 2 G H8 . 36685 1 6 . 1 . 1 3 3 A H1' H 1 6.005 0.0005 . 1 . . . . A 3 A H1' . 36685 1 7 . 1 . 1 3 3 A H2 H 1 7.789 0.0013 . 1 . . . . A 3 A H2 . 36685 1 8 . 1 . 1 3 3 A H8 H 1 7.790 0.0005 . 1 . . . . A 3 A H8 . 36685 1 9 . 1 . 1 4 4 U H1' H 1 5.726 0.0005 . 1 . . . . A 4 U H1' . 36685 1 10 . 1 . 1 4 4 U H2' H 1 4.359 0.000 . 1 . . . . A 4 U H2' . 36685 1 11 . 1 . 1 4 4 U H3 H 1 13.230 0.001 . 1 . . . . A 4 U H3 . 36685 1 12 . 1 . 1 4 4 U H5 H 1 5.161 0.0005 . 1 . . . . A 4 U H5 . 36685 1 13 . 1 . 1 4 4 U H6 H 1 7.502 0.0022 . 1 . . . . A 4 U H6 . 36685 1 14 . 1 . 1 5 5 A H1' H 1 5.850 0.0021 . 1 . . . . A 5 A H1' . 36685 1 15 . 1 . 1 5 5 A H2 H 1 7.196 0.0015 . 1 . . . . A 5 A H2 . 36685 1 16 . 1 . 1 5 5 A H8 H 1 8.257 0.000 . 1 . . . . A 5 A H8 . 36685 1 17 . 1 . 1 6 6 C H1' H 1 5.303 0.0015 . 1 . . . . A 6 C H1' . 36685 1 18 . 1 . 1 6 6 C H5 H 1 5.114 0.0017 . 1 . . . . A 6 C H5 . 36685 1 19 . 1 . 1 6 6 C H6 H 1 7.405 0.0016 . 1 . . . . A 6 C H6 . 36685 1 20 . 1 . 1 6 6 C H41 H 1 8.336 0.0008 . 1 . . . . A 6 C H41 . 36685 1 21 . 1 . 1 6 6 C H42 H 1 6.747 0.0021 . 1 . . . . A 6 C H42 . 36685 1 22 . 1 . 1 7 7 U H1' H 1 5.513 0.001 . 1 . . . . A 7 U H1' . 36685 1 23 . 1 . 1 7 7 U H3 H 1 14.230 0.001 . 1 . . . . A 7 U H3 . 36685 1 24 . 1 . 1 7 7 U H5 H 1 5.295 0.0015 . 1 . . . . A 7 U H5 . 36685 1 25 . 1 . 1 7 7 U H6 H 1 7.713 0.0017 . 1 . . . . A 7 U H6 . 36685 1 26 . 1 . 1 8 8 U H1' H 1 5.277 0.002 . 1 . . . . A 8 U H1' . 36685 1 27 . 1 . 1 8 8 U H2' H 1 3.713 0.0006 . 1 . . . . A 8 U H2' . 36685 1 28 . 1 . 1 8 8 U H5 H 1 5.796 0.001 . 1 . . . . A 8 U H5 . 36685 1 29 . 1 . 1 8 8 U H6 H 1 7.749 0.0017 . 1 . . . . A 8 U H6 . 36685 1 30 . 1 . 1 9 9 U H1' H 1 6.085 0.0035 . 1 . . . . A 9 U H1' . 36685 1 31 . 1 . 1 9 9 U H5 H 1 5.841 0.0005 . 1 . . . . A 9 U H5 . 36685 1 32 . 1 . 1 9 9 U H6 H 1 7.986 0.0017 . 1 . . . . A 9 U H6 . 36685 1 33 . 1 . 1 10 10 C H1' H 1 5.898 0.000 . 1 . . . . A 10 C H1' . 36685 1 34 . 1 . 1 10 10 C H4' H 1 3.720 0.0025 . 1 . . . . A 10 C H4' . 36685 1 35 . 1 . 1 10 10 C H5 H 1 6.097 0.0011 . 1 . . . . A 10 C H5 . 36685 1 36 . 1 . 1 10 10 C H5' H 1 3.582 0.0015 . 1 . . . . A 10 C H5' . 36685 1 37 . 1 . 1 10 10 C H5'' H 1 2.672 0.002 . 1 . . . . A 10 C H5'' . 36685 1 38 . 1 . 1 10 10 C H6 H 1 7.647 0.0017 . 1 . . . . A 10 C H6 . 36685 1 39 . 1 . 1 10 10 C H41 H 1 7.119 0.0007 . 1 . . . . A 10 C H41 . 36685 1 40 . 1 . 1 10 10 C H42 H 1 6.349 0.000 . 1 . . . . A 10 C H42 . 36685 1 41 . 1 . 1 11 11 G H1' H 1 5.947 0.000 . 1 . . . . A 11 G H1' . 36685 1 42 . 1 . 1 11 11 G H8 H 1 7.852 0.0011 . 1 . . . . A 11 G H8 . 36685 1 43 . 1 . 1 12 12 A H1' H 1 5.663 0.000 . 1 . . . . A 13 A H1' . 36685 1 44 . 1 . 1 12 12 A H2 H 1 7.453 0.0005 . 1 . . . . A 13 A H2 . 36685 1 45 . 1 . 1 12 12 A H8 H 1 8.624 0.000 . 1 . . . . A 13 A H8 . 36685 1 46 . 1 . 1 13 13 G H1 H 1 13.180 0.0014 . 1 . . . . A 14 G H1 . 36685 1 47 . 1 . 1 13 13 G H1' H 1 5.711 0.000 . 1 . . . . A 14 G H1' . 36685 1 48 . 1 . 1 13 13 G H8 H 1 7.199 0.000 . 1 . . . . A 14 G H8 . 36685 1 49 . 1 . 1 14 14 U H3 H 1 13.660 0.000 . 1 . . . . A 15 U H3 . 36685 1 50 . 1 . 1 14 14 U H5 H 1 5.264 0.0045 . 1 . . . . A 15 U H5 . 36685 1 51 . 1 . 1 14 14 U H6 H 1 7.456 0.0025 . 1 . . . . A 15 U H6 . 36685 1 52 . 1 . 1 15 15 G H1' H 1 5.963 0.0005 . 1 . . . . A 16 G H1' . 36685 1 53 . 1 . 1 15 15 G H8 H 1 8.084 0.0029 . 1 . . . . A 16 G H8 . 36685 1 54 . 1 . 1 16 16 A H1' H 1 5.694 0.000 . 1 . . . . A 17 A H1' . 36685 1 55 . 1 . 1 16 16 A H2 H 1 7.338 0.002 . 1 . . . . A 17 A H2 . 36685 1 56 . 1 . 1 16 16 A H8 H 1 8.204 0.0005 . 1 . . . . A 17 A H8 . 36685 1 57 . 1 . 1 17 17 U H1' H 1 5.540 0.0024 . 1 . . . . A 18 U H1' . 36685 1 58 . 1 . 1 17 17 U H3 H 1 14.260 0.001 . 1 . . . . A 18 U H3 . 36685 1 59 . 1 . 1 17 17 U H5 H 1 4.934 0.0045 . 1 . . . . A 18 U H5 . 36685 1 60 . 1 . 1 17 17 U H6 H 1 7.648 0.0022 . 1 . . . . A 18 U H6 . 36685 1 61 . 1 . 1 18 18 C H1' H 1 5.578 0.000 . 1 . . . . A 19 C H1' . 36685 1 62 . 1 . 1 18 18 C H5 H 1 5.583 0.0008 . 1 . . . . A 19 C H5 . 36685 1 63 . 1 . 1 18 18 C H6 H 1 7.852 0.0023 . 1 . . . . A 19 C H6 . 36685 1 64 . 1 . 1 18 18 C H41 H 1 8.393 0.0005 . 1 . . . . A 19 C H41 . 36685 1 65 . 1 . 1 18 18 C H42 H 1 6.944 0.0011 . 1 . . . . A 19 C H42 . 36685 1 66 . 1 . 1 19 19 C H1' H 1 5.687 0.000 . 1 . . . . A 20 C H1' . 36685 1 67 . 1 . 1 19 19 C H5 H 1 5.472 0.001 . 1 . . . . A 20 C H5 . 36685 1 68 . 1 . 1 19 19 C H41 H 1 8.247 0.000 . 1 . . . . A 20 C H41 . 36685 1 69 . 1 . 1 19 19 C H42 H 1 6.951 0.0009 . 1 . . . . A 20 C H42 . 36685 1 stop_ save_