################################### # 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 36681 _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' 1 $sample_1 isotropic 36681 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36681 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 5.701 0.000 . 1 . . . . A 1 G H1' . 36681 1 2 . 1 . 1 1 1 G H8 H 1 7.973 0.000 . 1 . . . . A 1 G H8 . 36681 1 3 . 1 . 1 2 2 G H1 H 1 12.530 0.0032 . 1 . . . . A 2 G H1 . 36681 1 4 . 1 . 1 2 2 G H1' H 1 5.870 0.0005 . 1 . . . . A 2 G H1' . 36681 1 5 . 1 . 1 2 2 G H8 H 1 7.445 0.000 . 1 . . . . A 2 G H8 . 36681 1 6 . 1 . 1 3 3 A H1' H 1 6.007 0.003 . 1 . . . . A 3 A H1' . 36681 1 7 . 1 . 1 3 3 A H2 H 1 7.809 0.0024 . 1 . . . . A 3 A H2 . 36681 1 8 . 1 . 1 3 3 A H8 H 1 7.825 0.0005 . 1 . . . . A 3 A H8 . 36681 1 9 . 1 . 1 4 4 U H1' H 1 5.814 0.000 . 1 . . . . A 4 U H1' . 36681 1 10 . 1 . 1 4 4 U H3 H 1 13.320 0.0019 . 1 . . . . A 4 U H3 . 36681 1 11 . 1 . 1 4 4 U H5 H 1 5.189 0.0065 . 1 . . . . A 4 U H5 . 36681 1 12 . 1 . 1 4 4 U H6 H 1 7.590 0.0027 . 1 . . . . A 4 U H6 . 36681 1 13 . 1 . 1 5 5 G H1 H 1 11.880 0.002 . 1 . . . . A 5 G H1 . 36681 1 14 . 1 . 1 5 5 G H1' H 1 5.762 0.0005 . 1 . . . . A 5 G H1' . 36681 1 15 . 1 . 1 5 5 G H8 H 1 7.885 0.000 . 1 . . . . A 5 G H8 . 36681 1 16 . 1 . 1 6 6 G H1 H 1 13.360 0.0035 . 1 . . . . A 6 G H1 . 36681 1 17 . 1 . 1 6 6 G H1' H 1 5.458 0.002 . 1 . . . . A 6 G H1' . 36681 1 18 . 1 . 1 6 6 G H8 H 1 7.095 0.000 . 1 . . . . A 6 G H8 . 36681 1 19 . 1 . 1 7 7 U H1' H 1 5.509 0.000 . 1 . . . . A 7 U H1' . 36681 1 20 . 1 . 1 7 7 U H3 H 1 14.470 0.0015 . 1 . . . . A 7 U H3 . 36681 1 21 . 1 . 1 7 7 U H5 H 1 5.007 0.0095 . 1 . . . . A 7 U H5 . 36681 1 22 . 1 . 1 7 7 U H6 H 1 7.495 0.0026 . 1 . . . . A 7 U H6 . 36681 1 23 . 1 . 1 8 8 U H1' H 1 5.328 0.0033 . 1 . . . . A 8 U H1' . 36681 1 24 . 1 . 1 8 8 U H2' H 1 3.761 0.0005 . 1 . . . . A 8 U H2' . 36681 1 25 . 1 . 1 8 8 U H5 H 1 5.790 0.0029 . 1 . . . . A 8 U H5 . 36681 1 26 . 1 . 1 8 8 U H6 H 1 7.745 0.0052 . 1 . . . . A 8 U H6 . 36681 1 27 . 1 . 1 8 8 U HO2' H 1 6.584 0.0025 . 1 . . . . A 8 U HO2' . 36681 1 28 . 1 . 1 9 9 U H1' H 1 6.088 0.0025 . 1 . . . . A 9 U H1' . 36681 1 29 . 1 . 1 9 9 U H2' H 1 4.685 0.000 . 1 . . . . A 9 U H2' . 36681 1 30 . 1 . 1 9 9 U H3' H 1 3.983 0.000 . 1 . . . . A 9 U H3' . 36681 1 31 . 1 . 1 9 9 U H5 H 1 5.844 0.004 . 1 . . . . A 9 U H5 . 36681 1 32 . 1 . 1 9 9 U H6 H 1 7.995 0.004 . 1 . . . . A 9 U H6 . 36681 1 33 . 1 . 1 10 10 C H1' H 1 5.921 0.0005 . 1 . . . . A 10 C H1' . 36681 1 34 . 1 . 1 10 10 C H2' H 1 4.092 0.000 . 1 . . . . A 10 C H2' . 36681 1 35 . 1 . 1 10 10 C H3' H 1 4.456 0.000 . 1 . . . . A 10 C H3' . 36681 1 36 . 1 . 1 10 10 C H4' H 1 3.712 0.000 . 1 . . . . A 10 C H4' . 36681 1 37 . 1 . 1 10 10 C H5 H 1 6.111 0.0014 . 1 . . . . A 10 C H5 . 36681 1 38 . 1 . 1 10 10 C H5' H 1 3.585 0.001 . 1 . . . . A 10 C H5' . 36681 1 39 . 1 . 1 10 10 C H5'' H 1 2.673 0.0005 . 1 . . . . A 10 C H5'' . 36681 1 40 . 1 . 1 10 10 C H6 H 1 7.667 0.0023 . 1 . . . . A 10 C H6 . 36681 1 41 . 1 . 1 10 10 C H41 H 1 7.133 0.000 . 1 . . . . A 10 C H41 . 36681 1 42 . 1 . 1 10 10 C H42 H 1 6.393 0.000 . 1 . . . . A 10 C H42 . 36681 1 43 . 1 . 1 11 11 G H1' H 1 5.949 0.000 . 1 . . . . A 11 G H1' . 36681 1 44 . 1 . 1 11 11 G H8 H 1 7.854 0.0008 . 1 . . . . A 11 G H8 . 36681 1 45 . 1 . 1 12 12 A H1' H 1 5.675 0.003 . 1 . . . . A 13 A H1' . 36681 1 46 . 1 . 1 12 12 A H2 H 1 7.845 0.002 . 1 . . . . A 13 A H2 . 36681 1 47 . 1 . 1 12 12 A H2' H 1 4.400 0.000 . 1 . . . . A 13 A H2' . 36681 1 48 . 1 . 1 12 12 A H8 H 1 8.646 0.000 . 1 . . . . A 13 A H8 . 36681 1 49 . 1 . 1 13 13 C H1' H 1 5.434 0.0017 . 1 . . . . A 14 C H1' . 36681 1 50 . 1 . 1 13 13 C H5 H 1 5.139 0.004 . 1 . . . . A 14 C H5 . 36681 1 51 . 1 . 1 13 13 C H6 H 1 7.492 0.0022 . 1 . . . . A 14 C H6 . 36681 1 52 . 1 . 1 13 13 C H41 H 1 8.587 0.0029 . 1 . . . . A 14 C H41 . 36681 1 53 . 1 . 1 13 13 C H42 H 1 7.013 0.0022 . 1 . . . . A 14 C H42 . 36681 1 54 . 1 . 1 14 14 C H5 H 1 5.693 0.0029 . 1 . . . . A 15 C H5 . 36681 1 55 . 1 . 1 14 14 C H6 H 1 7.529 0.0031 . 1 . . . . A 15 C H6 . 36681 1 56 . 1 . 1 14 14 C H41 H 1 8.109 0.0015 . 1 . . . . A 15 C H41 . 36681 1 57 . 1 . 1 14 14 C H42 H 1 7.301 0.0008 . 1 . . . . A 15 C H42 . 36681 1 58 . 1 . 1 15 15 G H1' H 1 5.978 0.000 . 1 . . . . A 16 G H1' . 36681 1 59 . 1 . 1 15 15 G H8 H 1 8.036 0.0011 . 1 . . . . A 16 G H8 . 36681 1 60 . 1 . 1 16 16 A H1' H 1 5.593 0.0012 . 1 . . . . A 17 A H1' . 36681 1 61 . 1 . 1 16 16 A H2 H 1 7.213 0.0008 . 1 . . . . A 17 A H2 . 36681 1 62 . 1 . 1 16 16 A H8 H 1 8.305 0.0007 . 1 . . . . A 17 A H8 . 36681 1 63 . 1 . 1 17 17 U H1' H 1 5.479 0.0025 . 1 . . . . A 18 U H1' . 36681 1 64 . 1 . 1 17 17 U H3 H 1 14.290 0.003 . 1 . . . . A 18 U H3 . 36681 1 65 . 1 . 1 17 17 U H5 H 1 4.997 0.0065 . 1 . . . . A 18 U H5 . 36681 1 66 . 1 . 1 17 17 U H6 H 1 7.619 0.003 . 1 . . . . A 18 U H6 . 36681 1 67 . 1 . 1 18 18 C H1' H 1 5.578 0.0045 . 1 . . . . A 19 C H1' . 36681 1 68 . 1 . 1 18 18 C H5 H 1 5.594 0.0053 . 1 . . . . A 19 C H5 . 36681 1 69 . 1 . 1 18 18 C H6 H 1 7.854 0.0055 . 1 . . . . A 19 C H6 . 36681 1 70 . 1 . 1 18 18 C H41 H 1 8.440 0.0029 . 1 . . . . A 19 C H41 . 36681 1 71 . 1 . 1 18 18 C H42 H 1 6.969 0.0034 . 1 . . . . A 19 C H42 . 36681 1 72 . 1 . 1 19 19 C H1' H 1 5.677 0.000 . 1 . . . . A 20 C H1' . 36681 1 73 . 1 . 1 19 19 C H5 H 1 5.483 0.003 . 1 . . . . A 20 C H5 . 36681 1 74 . 1 . 1 19 19 C H6 H 1 7.646 0.0023 . 1 . . . . A 20 C H6 . 36681 1 75 . 1 . 1 19 19 C H41 H 1 8.254 0.000 . 1 . . . . A 20 C H41 . 36681 1 76 . 1 . 1 19 19 C H42 H 1 6.949 0.0005 . 1 . . . . A 20 C H42 . 36681 1 77 . 2 . 2 1 1 53D H10 H 1 6.823 0.000 . 1 . . . . A 101 53D H10 20 36681 1 78 . 2 . 2 1 1 53D H11 H 1 1.553 0.0022 . 1 . . . . A 101 53D H11 20 36681 1 79 . 2 . 2 1 1 53D H121 H 1 0.380 0.0061 . 1 . . . . A 101 53D H121 20 36681 1 80 . 2 . 2 1 1 53D H122 H 1 0.380 0.0061 . 1 . . . . A 101 53D H122 20 36681 1 81 . 2 . 2 1 1 53D H131 H 1 -0.013 0.0013 . 1 . . . . A 101 53D H131 20 36681 1 82 . 2 . 2 1 1 53D H132 H 1 -0.665 0.0028 . 1 . . . . A 101 53D H132 20 36681 1 83 . 2 . 2 1 1 53D H151 H 1 3.009 0.000 . 1 . . . . A 101 53D H151 20 36681 1 84 . 2 . 2 1 1 53D H23 H 1 10.160 0.0005 . 1 . . . . A 101 53D H23 20 36681 1 85 . 2 . 2 1 1 53D H241 H 1 3.502 0.000 . 1 . . . . A 101 53D H241 20 36681 1 86 . 2 . 2 1 1 53D H242 H 1 3.586 0.000 . 1 . . . . A 101 53D H242 20 36681 1 87 . 2 . 2 1 1 53D H251 H 1 2.147 0.000 . 1 . . . . A 101 53D H251 20 36681 1 88 . 2 . 2 1 1 53D H252 H 1 2.147 0.000 . 1 . . . . A 101 53D H252 20 36681 1 89 . 2 . 2 1 1 53D H6 H 1 7.921 0.000 . 1 . . . . A 101 53D H6 20 36681 1 90 . 2 . 2 1 1 53D H7 H 1 6.163 0.0016 . 1 . . . . A 101 53D H7 20 36681 1 stop_ save_