################################### # 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 36545 _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 36545 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36545 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 5.749 0.002 . 1 . . . . A 1 G H1' . 36545 1 2 . 1 . 1 1 1 G H5' H 1 4.025 0.000 . 1 . . . . A 1 G H5' . 36545 1 3 . 1 . 1 1 1 G H5'' H 1 3.910 0.000 . 1 . . . . A 1 G H5'' . 36545 1 4 . 1 . 1 1 1 G H8 H 1 8.013 0.0024 . 1 . . . . A 1 G H8 . 36545 1 5 . 1 . 1 2 2 G H1 H 1 12.530 0.004 . 1 . . . . A 2 G H1 . 36545 1 6 . 1 . 1 2 2 G H1' H 1 5.890 0.0005 . 1 . . . . A 2 G H1' . 36545 1 7 . 1 . 1 2 2 G H8 H 1 7.473 0.0011 . 1 . . . . A 2 G H8 . 36545 1 8 . 1 . 1 3 3 A H1' H 1 6.017 0.0031 . 1 . . . . A 3 A H1' . 36545 1 9 . 1 . 1 3 3 A H2 H 1 7.814 0.0042 . 1 . . . . A 3 A H2 . 36545 1 10 . 1 . 1 3 3 A H8 H 1 7.826 0.0025 . 1 . . . . A 3 A H8 . 36545 1 11 . 1 . 1 4 4 U H1' H 1 5.820 0.0022 . 1 . . . . A 4 U H1' . 36545 1 12 . 1 . 1 4 4 U H2' H 1 4.329 0.0005 . 1 . . . . A 4 U H2' . 36545 1 13 . 1 . 1 4 4 U H3 H 1 13.280 0.0005 . 1 . . . . A 4 U H3 . 36545 1 14 . 1 . 1 4 4 U H3' H 1 4.487 0.000 . 1 . . . . A 4 U H3' . 36545 1 15 . 1 . 1 4 4 U H5 H 1 5.197 0.0014 . 1 . . . . A 4 U H5 . 36545 1 16 . 1 . 1 4 4 U H6 H 1 7.576 0.0048 . 1 . . . . A 4 U H6 . 36545 1 17 . 1 . 1 5 5 G H1 H 1 12.380 0.0034 . 1 . . . . A 5 G H1 . 36545 1 18 . 1 . 1 5 5 G H1' H 1 5.721 0.0038 . 1 . . . . A 5 G H1' . 36545 1 19 . 1 . 1 5 5 G H8 H 1 7.890 0.0047 . 1 . . . . A 5 G H8 . 36545 1 20 . 1 . 1 6 6 C H1' H 1 5.293 0.005 . 1 . . . . A 6 C H1' . 36545 1 21 . 1 . 1 6 6 C H41 H 1 8.590 0.0029 . 1 . . . . A 6 C H41 . 36545 1 22 . 1 . 1 6 6 C H42 H 1 6.734 0.0019 . 1 . . . . A 6 C H42 . 36545 1 23 . 1 . 1 6 6 C H5 H 1 5.184 0.0016 . 1 . . . . A 6 C H5 . 36545 1 24 . 1 . 1 6 6 C H6 H 1 7.482 0.0023 . 1 . . . . A 6 C H6 . 36545 1 25 . 1 . 1 7 7 U H1' H 1 5.522 0.0042 . 1 . . . . A 7 U H1' . 36545 1 26 . 1 . 1 7 7 U H3 H 1 14.270 0.0015 . 1 . . . . A 7 U H3 . 36545 1 27 . 1 . 1 7 7 U H5 H 1 5.384 0.002 . 1 . . . . A 7 U H5 . 36545 1 28 . 1 . 1 7 7 U H6 H 1 7.755 0.0011 . 1 . . . . A 7 U H6 . 36545 1 29 . 1 . 1 8 8 U H1' H 1 5.261 0.0059 . 1 . . . . A 8 U H1' . 36545 1 30 . 1 . 1 8 8 U H2' H 1 3.714 0.0018 . 1 . . . . A 8 U H2' . 36545 1 31 . 1 . 1 8 8 U H5 H 1 5.807 0.0025 . 1 . . . . A 8 U H5 . 36545 1 32 . 1 . 1 8 8 U H6 H 1 7.762 0.003 . 1 . . . . A 8 U H6 . 36545 1 33 . 1 . 1 9 9 U H1' H 1 6.080 0.0024 . 1 . . . . A 9 U H1' . 36545 1 34 . 1 . 1 9 9 U H2' H 1 4.652 0.0025 . 1 . . . . A 9 U H2' . 36545 1 35 . 1 . 1 9 9 U H3' H 1 3.979 0.001 . 1 . . . . A 9 U H3' . 36545 1 36 . 1 . 1 9 9 U H5 H 1 5.840 0.001 . 1 . . . . A 9 U H5 . 36545 1 37 . 1 . 1 9 9 U H6 H 1 7.986 0.0024 . 1 . . . . A 9 U H6 . 36545 1 38 . 1 . 1 10 10 C H1' H 1 5.906 0.0029 . 1 . . . . A 10 C H1' . 36545 1 39 . 1 . 1 10 10 C H2' H 1 4.075 0.0045 . 1 . . . . A 10 C H2' . 36545 1 40 . 1 . 1 10 10 C H3' H 1 4.451 0.0005 . 1 . . . . A 10 C H3' . 36545 1 41 . 1 . 1 10 10 C H4' H 1 3.723 0.0041 . 1 . . . . A 10 C H4' . 36545 1 42 . 1 . 1 10 10 C H41 H 1 7.118 0.0053 . 1 . . . . A 10 C H41 . 36545 1 43 . 1 . 1 10 10 C H42 H 1 6.360 0.0005 . 1 . . . . A 10 C H42 . 36545 1 44 . 1 . 1 10 10 C H5 H 1 6.108 0.0025 . 1 . . . . A 10 C H5 . 36545 1 45 . 1 . 1 10 10 C H5' H 1 3.586 0.0029 . 1 . . . . A 10 C H5' . 36545 1 46 . 1 . 1 10 10 C H5'' H 1 2.671 0.0046 . 1 . . . . A 10 C H5'' . 36545 1 47 . 1 . 1 10 10 C H6 H 1 7.649 0.0038 . 1 . . . . A 10 C H6 . 36545 1 48 . 1 . 1 11 11 G H1 H 1 9.586 0.001 . 1 . . . . A 11 G H1 . 36545 1 49 . 1 . 1 11 11 G H1' H 1 5.949 0.000 . 1 . . . . A 11 G H1' . 36545 1 50 . 1 . 1 11 11 G H8 H 1 7.852 0.0012 . 1 . . . . A 11 G H8 . 36545 1 51 . 1 . 1 12 12 A H1' H 1 5.670 0.000 . 1 . . . . A 12 A H1' . 36545 1 52 . 1 . 1 12 12 A H2 H 1 7.408 0.0038 . 1 . . . . A 12 A H2 . 36545 1 53 . 1 . 1 12 12 A H8 H 1 8.625 0.000 . 1 . . . . A 12 A H8 . 36545 1 54 . 1 . 1 13 13 G H1 H 1 13.190 0.0041 . 1 . . . . A 13 G H1 . 36545 1 55 . 1 . 1 13 13 G H1' H 1 5.732 0.0017 . 1 . . . . A 13 G H1' . 36545 1 56 . 1 . 1 13 13 G H8 H 1 7.309 0.000 . 1 . . . . A 13 G H8 . 36545 1 57 . 1 . 1 14 14 C H1' H 1 5.705 0.000 . 1 . . . . A 14 C H1' . 36545 1 58 . 1 . 1 14 14 C H2' H 1 3.731 0.0019 . 1 . . . . A 14 C H2' . 36545 1 59 . 1 . 1 14 14 C H41 H 1 8.152 0.0036 . 1 . . . . A 14 C H41 . 36545 1 60 . 1 . 1 14 14 C H42 H 1 7.225 0.0045 . 1 . . . . A 14 C H42 . 36545 1 61 . 1 . 1 14 14 C H5 H 1 5.342 0.0004 . 1 . . . . A 14 C H5 . 36545 1 62 . 1 . 1 14 14 C H6 H 1 7.353 0.0024 . 1 . . . . A 14 C H6 . 36545 1 63 . 1 . 1 15 15 G H1' H 1 5.961 0.000 . 1 . . . . A 15 G H1' . 36545 1 64 . 1 . 1 15 15 G H8 H 1 8.043 0.0076 . 1 . . . . A 15 G H8 . 36545 1 65 . 1 . 1 16 16 A H1' H 1 5.638 0.0031 . 1 . . . . A 16 A H1' . 36545 1 66 . 1 . 1 16 16 A H2 H 1 7.251 0.0025 . 1 . . . . A 16 A H2 . 36545 1 67 . 1 . 1 16 16 A H8 H 1 8.282 0.0042 . 1 . . . . A 16 A H8 . 36545 1 68 . 1 . 1 17 17 U H1' H 1 5.503 0.0017 . 1 . . . . A 17 U H1' . 36545 1 69 . 1 . 1 17 17 U H3 H 1 14.300 0.000 . 1 . . . . A 17 U H3 . 36545 1 70 . 1 . 1 17 17 U H5 H 1 4.996 0.004 . 1 . . . . A 17 U H5 . 36545 1 71 . 1 . 1 17 17 U H6 H 1 7.649 0.0044 . 1 . . . . A 17 U H6 . 36545 1 72 . 1 . 1 18 18 C H1' H 1 5.583 0.0025 . 1 . . . . A 18 C H1' . 36545 1 73 . 1 . 1 18 18 C H2' H 1 4.407 0.0015 . 1 . . . . A 18 C H2' . 36545 1 74 . 1 . 1 18 18 C H41 H 1 8.440 0.004 . 1 . . . . A 18 C H41 . 36545 1 75 . 1 . 1 18 18 C H42 H 1 6.971 0.0017 . 1 . . . . A 18 C H42 . 36545 1 76 . 1 . 1 18 18 C H5 H 1 5.599 0.0025 . 1 . . . . A 18 C H5 . 36545 1 77 . 1 . 1 18 18 C H6 H 1 7.860 0.0021 . 1 . . . . A 18 C H6 . 36545 1 78 . 2 . 2 1 1 53D H10 H 1 6.846 0.0041 . 1 . . . . A 20 53D H10 . 36545 1 79 . 2 . 2 1 1 53D H11 H 1 1.700 0.0049 . 1 . . . . A 20 53D H11 . 36545 1 80 . 2 . 2 1 1 53D H121 H 1 0.400 0.0049 . 1 . . . . A 20 53D H121 . 36545 1 81 . 2 . 2 1 1 53D H122 H 1 0.400 0.0049 . 1 . . . . A 20 53D H122 . 36545 1 82 . 2 . 2 1 1 53D H131 H 1 0.121 0.0028 . 1 . . . . A 20 53D H131 . 36545 1 83 . 2 . 2 1 1 53D H132 H 1 -0.578 0.0031 . 1 . . . . A 20 53D H132 . 36545 1 84 . 2 . 2 1 1 53D H151 H 1 3.030 0.002 . 1 . . . . A 20 53D H151 . 36545 1 85 . 2 . 2 1 1 53D H152 H 1 3.107 0.0065 . 1 . . . . A 20 53D H152 . 36545 1 86 . 2 . 2 1 1 53D H161 H 1 2.861 0.0024 . 1 . . . . A 20 53D H161 . 36545 1 87 . 2 . 2 1 1 53D H162 H 1 2.861 0.0024 . 1 . . . . A 20 53D H162 . 36545 1 88 . 2 . 2 1 1 53D H181 H 1 3.680 0.0046 . 1 . . . . A 20 53D H181 . 36545 1 89 . 2 . 2 1 1 53D H182 H 1 3.680 0.0046 . 1 . . . . A 20 53D H182 . 36545 1 90 . 2 . 2 1 1 53D H191 H 1 3.540 0.000 . 1 . . . . A 20 53D H191 . 36545 1 91 . 2 . 2 1 1 53D H192 H 1 3.580 0.000 . 1 . . . . A 20 53D H192 . 36545 1 92 . 2 . 2 1 1 53D H201 H 1 3.264 0.0059 . 1 . . . . A 20 53D H201 . 36545 1 93 . 2 . 2 1 1 53D H202 H 1 3.264 0.0059 . 1 . . . . A 20 53D H202 . 36545 1 94 . 2 . 2 1 1 53D H211 H 1 1.364 0.0038 . 1 . . . . A 20 53D H211 . 36545 1 95 . 2 . 2 1 1 53D H212 H 1 1.364 0.0038 . 1 . . . . A 20 53D H212 . 36545 1 96 . 2 . 2 1 1 53D H213 H 1 1.364 0.0038 . 1 . . . . A 20 53D H213 . 36545 1 97 . 2 . 2 1 1 53D H23 H 1 10.140 0.0035 . 1 . . . . A 20 53D H23 . 36545 1 98 . 2 . 2 1 1 53D H241 H 1 3.575 0.0051 . 1 . . . . A 20 53D H241 . 36545 1 99 . 2 . 2 1 1 53D H242 H 1 3.494 0.0038 . 1 . . . . A 20 53D H242 . 36545 1 100 . 2 . 2 1 1 53D H251 H 1 2.146 0.0032 . 1 . . . . A 20 53D H251 . 36545 1 101 . 2 . 2 1 1 53D H252 H 1 2.146 0.0032 . 1 . . . . A 20 53D H252 . 36545 1 102 . 2 . 2 1 1 53D H261 H 1 3.314 0.0015 . 1 . . . . A 20 53D H261 . 36545 1 103 . 2 . 2 1 1 53D H262 H 1 3.314 0.0015 . 1 . . . . A 20 53D H262 . 36545 1 104 . 2 . 2 1 1 53D H6 H 1 7.896 0.0043 . 1 . . . . A 20 53D H6 . 36545 1 105 . 2 . 2 1 1 53D H7 H 1 6.287 0.0047 . 1 . . . . A 20 53D H7 . 36545 1 stop_ save_