################################### # 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 36544 _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 NOESY' 1 $sample_1 isotropic 36544 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36544 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 5.711 0.000 . 1 . . . . A 1 G H1' . 36544 1 2 . 1 . 1 1 1 G H5' H 1 3.997 0.000 . 1 . . . . A 1 G H5' . 36544 1 3 . 1 . 1 1 1 G H5'' H 1 3.899 0.000 . 1 . . . . A 1 G H5'' . 36544 1 4 . 1 . 1 1 1 G H8 H 1 7.990 0.0012 . 1 . . . . A 1 G H8 . 36544 1 5 . 1 . 1 2 2 G H1 H 1 12.580 0.0016 . 1 . . . . A 2 G H1 . 36544 1 6 . 1 . 1 2 2 G H1' H 1 5.861 0.0005 . 1 . . . . A 2 G H1' . 36544 1 7 . 1 . 1 2 2 G H8 H 1 7.472 0.0019 . 1 . . . . A 2 G H8 . 36544 1 8 . 1 . 1 3 3 A H1' H 1 6.015 0.0023 . 1 . . . . A 3 A H1' . 36544 1 9 . 1 . 1 3 3 A H2 H 1 7.805 0.0022 . 1 . . . . A 3 A H2 . 36544 1 10 . 1 . 1 3 3 A H8 H 1 7.909 0.0005 . 1 . . . . A 3 A H8 . 36544 1 11 . 1 . 1 4 4 C H1' H 1 5.678 0.0022 . 1 . . . . A 4 C H1' . 36544 1 12 . 1 . 1 4 4 C H2' H 1 4.237 0.0005 . 1 . . . . A 4 C H2' . 36544 1 13 . 1 . 1 4 4 C H3' H 1 4.383 0.000 . 1 . . . . A 4 C H3' . 36544 1 14 . 1 . 1 4 4 C H5 H 1 5.269 0.0041 . 1 . . . . A 4 C H5 . 36544 1 15 . 1 . 1 4 4 C H6 H 1 7.448 0.001 . 1 . . . . A 4 C H6 . 36544 1 16 . 1 . 1 4 4 C H41 H 1 8.058 0.0007 . 1 . . . . A 4 C H41 . 36544 1 17 . 1 . 1 4 4 C H42 H 1 7.224 0.0022 . 1 . . . . A 4 C H42 . 36544 1 18 . 1 . 1 5 5 G H1 H 1 12.470 0.0022 . 1 . . . . A 5 G H1 . 36544 1 19 . 1 . 1 5 5 G H1' H 1 5.779 0.0008 . 1 . . . . A 5 G H1' . 36544 1 20 . 1 . 1 5 5 G H8 H 1 7.954 0.0014 . 1 . . . . A 5 G H8 . 36544 1 21 . 1 . 1 6 6 C H1' H 1 5.377 0.000 . 1 . . . . A 6 C H1' . 36544 1 22 . 1 . 1 6 6 C H5 H 1 5.228 0.0025 . 1 . . . . A 6 C H5 . 36544 1 23 . 1 . 1 6 6 C H6 H 1 7.416 0.0032 . 1 . . . . A 6 C H6 . 36544 1 24 . 1 . 1 6 6 C H41 H 1 8.621 0.0007 . 1 . . . . A 6 C H41 . 36544 1 25 . 1 . 1 6 6 C H42 H 1 6.763 0.0005 . 1 . . . . A 6 C H42 . 36544 1 26 . 1 . 1 7 7 U H1' H 1 5.518 0.000 . 1 . . . . A 7 U H1' . 36544 1 27 . 1 . 1 7 7 U H3 H 1 14.300 0.0036 . 1 . . . . A 7 U H3 . 36544 1 28 . 1 . 1 7 7 U H5 H 1 5.383 0.0045 . 1 . . . . A 7 U H5 . 36544 1 29 . 1 . 1 7 7 U H6 H 1 7.759 0.0028 . 1 . . . . A 7 U H6 . 36544 1 30 . 1 . 1 8 8 U H1' H 1 5.256 0.0021 . 1 . . . . A 8 U H1' . 36544 1 31 . 1 . 1 8 8 U H2' H 1 3.713 0.0008 . 1 . . . . A 8 U H2' . 36544 1 32 . 1 . 1 8 8 U H5 H 1 5.815 0.0005 . 1 . . . . A 8 U H5 . 36544 1 33 . 1 . 1 8 8 U H6 H 1 7.759 0.0044 . 1 . . . . A 8 U H6 . 36544 1 34 . 1 . 1 9 9 U H1' H 1 6.078 0.0016 . 1 . . . . A 9 U H1' . 36544 1 35 . 1 . 1 9 9 U H2' H 1 4.654 0.0017 . 1 . . . . A 9 U H2' . 36544 1 36 . 1 . 1 9 9 U H3' H 1 3.977 0.0025 . 1 . . . . A 9 U H3' . 36544 1 37 . 1 . 1 9 9 U H5 H 1 5.838 0.0035 . 1 . . . . A 9 U H5 . 36544 1 38 . 1 . 1 9 9 U H6 H 1 7.983 0.0025 . 1 . . . . A 9 U H6 . 36544 1 39 . 1 . 1 10 10 C H1' H 1 5.906 0.0029 . 1 . . . . A 10 C H1' . 36544 1 40 . 1 . 1 10 10 C H2' H 1 4.079 0.000 . 1 . . . . A 10 C H2' . 36544 1 41 . 1 . 1 10 10 C H3' H 1 4.454 0.0005 . 1 . . . . A 10 C H3' . 36544 1 42 . 1 . 1 10 10 C H4' H 1 3.724 0.0022 . 1 . . . . A 10 C H4' . 36544 1 43 . 1 . 1 10 10 C H5 H 1 6.106 0.0013 . 1 . . . . A 10 C H5 . 36544 1 44 . 1 . 1 10 10 C H5' H 1 3.582 0.002 . 1 . . . . A 10 C H5' . 36544 1 45 . 1 . 1 10 10 C H5'' H 1 2.672 0.0034 . 1 . . . . A 10 C H5'' . 36544 1 46 . 1 . 1 10 10 C H6 H 1 7.646 0.0016 . 1 . . . . A 10 C H6 . 36544 1 47 . 1 . 1 10 10 C H41 H 1 7.123 0.0007 . 1 . . . . A 10 C H41 . 36544 1 48 . 1 . 1 10 10 C H42 H 1 6.365 0.0027 . 1 . . . . A 10 C H42 . 36544 1 49 . 1 . 1 11 11 G H1 H 1 9.588 0.0009 . 1 . . . . A 11 G H1 . 36544 1 50 . 1 . 1 11 11 G H1' H 1 5.946 0.000 . 1 . . . . A 11 G H1' . 36544 1 51 . 1 . 1 11 11 G H8 H 1 7.850 0.0007 . 1 . . . . A 11 G H8 . 36544 1 52 . 1 . 1 12 12 A H1' H 1 5.673 0.002 . 1 . . . . A 12 A H1' . 36544 1 53 . 1 . 1 12 12 A H2 H 1 7.408 0.001 . 1 . . . . A 12 A H2 . 36544 1 54 . 1 . 1 12 12 A H8 H 1 8.627 0.0014 . 1 . . . . A 12 A H8 . 36544 1 55 . 1 . 1 13 13 G H1 H 1 13.190 0.0018 . 1 . . . . A 13 G H1 . 36544 1 56 . 1 . 1 13 13 G H1' H 1 5.736 0.0017 . 1 . . . . A 13 G H1' . 36544 1 57 . 1 . 1 13 13 G H8 H 1 7.313 0.0009 . 1 . . . . A 13 G H8 . 36544 1 58 . 1 . 1 14 14 C H1' H 1 5.734 0.0015 . 1 . . . . A 14 C H1' . 36544 1 59 . 1 . 1 14 14 C H2' H 1 3.734 0.0017 . 1 . . . . A 14 C H2' . 36544 1 60 . 1 . 1 14 14 C H5 H 1 5.344 0.002 . 1 . . . . A 14 C H5 . 36544 1 61 . 1 . 1 14 14 C H6 H 1 7.349 0.0011 . 1 . . . . A 14 C H6 . 36544 1 62 . 1 . 1 14 14 C H41 H 1 8.262 0.0033 . 1 . . . . A 14 C H41 . 36544 1 63 . 1 . 1 14 14 C H42 H 1 7.222 0.0015 . 1 . . . . A 14 C H42 . 36544 1 64 . 1 . 1 15 15 G H1' H 1 5.964 0.0024 . 1 . . . . A 15 G H1' . 36544 1 65 . 1 . 1 15 15 G H2' H 1 4.814 0.000 . 1 . . . . A 15 G H2' . 36544 1 66 . 1 . 1 15 15 G H8 H 1 8.066 0.0015 . 1 . . . . A 15 G H8 . 36544 1 67 . 1 . 1 16 16 G H1 H 1 12.300 0.0033 . 1 . . . . A 16 G H1 . 36544 1 68 . 1 . 1 16 16 G H1' H 1 5.424 0.000 . 1 . . . . A 16 G H1' . 36544 1 69 . 1 . 1 16 16 G H8 H 1 7.925 0.001 . 1 . . . . A 16 G H8 . 36544 1 70 . 1 . 1 17 17 U H1' H 1 5.501 0.0012 . 1 . . . . A 17 U H1' . 36544 1 71 . 1 . 1 17 17 U H3 H 1 14.500 0.0005 . 1 . . . . A 17 U H3 . 36544 1 72 . 1 . 1 17 17 U H5 H 1 5.061 0.0009 . 1 . . . . A 17 U H5 . 36544 1 73 . 1 . 1 17 17 U H6 H 1 7.780 0.003 . 1 . . . . A 17 U H6 . 36544 1 74 . 1 . 1 18 18 C H1' H 1 5.569 0.0007 . 1 . . . . A 18 C H1' . 36544 1 75 . 1 . 1 18 18 C H5 H 1 5.664 0.0019 . 1 . . . . A 18 C H5 . 36544 1 76 . 1 . 1 18 18 C H6 H 1 7.882 0.0039 . 1 . . . . A 18 C H6 . 36544 1 77 . 1 . 1 18 18 C H41 H 1 8.505 0.001 . 1 . . . . A 18 C H41 . 36544 1 78 . 1 . 1 18 18 C H42 H 1 7.029 0.0012 . 1 . . . . A 18 C H42 . 36544 1 79 . 1 . 1 19 19 C H1' H 1 5.671 0.0041 . 1 . . . . A 19 C H1' . 36544 1 80 . 1 . 1 19 19 C H2' H 1 4.409 0.0045 . 1 . . . . A 19 C H2' . 36544 1 81 . 1 . 1 19 19 C H3' H 1 4.335 0.000 . 1 . . . . A 19 C H3' . 36544 1 82 . 1 . 1 19 19 C H5 H 1 5.510 0.0017 . 1 . . . . A 19 C H5 . 36544 1 83 . 1 . 1 19 19 C H6 H 1 7.666 0.0043 . 1 . . . . A 19 C H6 . 36544 1 84 . 1 . 1 19 19 C H41 H 1 8.274 0.0023 . 1 . . . . A 19 C H41 . 36544 1 85 . 1 . 1 19 19 C H42 H 1 6.996 0.0014 . 1 . . . . A 19 C H42 . 36544 1 stop_ save_