################################### # 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 36542 _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 36542 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36542 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 12.550 0.000 . 1 . . . . A 1 G H1 . 36542 1 2 . 1 . 1 1 1 G H1' H 1 5.707 0.000 . 1 . . . . A 1 G H1' . 36542 1 3 . 1 . 1 1 1 G H5' H 1 4.003 0.000 . 1 . . . . A 1 G H5' . 36542 1 4 . 1 . 1 1 1 G H5'' H 1 3.895 0.000 . 1 . . . . A 1 G H5'' . 36542 1 5 . 1 . 1 1 1 G H8 H 1 7.990 0.001 . 1 . . . . A 1 G H8 . 36542 1 6 . 1 . 1 2 2 G H1 H 1 12.550 0.0017 . 1 . . . . A 2 G H1 . 36542 1 7 . 1 . 1 2 2 G H1' H 1 5.861 0.0025 . 1 . . . . A 2 G H1' . 36542 1 8 . 1 . 1 2 2 G H8 H 1 7.475 0.0012 . 1 . . . . A 2 G H8 . 36542 1 9 . 1 . 1 3 3 A H1' H 1 6.011 0.0009 . 1 . . . . A 3 A H1' . 36542 1 10 . 1 . 1 3 3 A H2 H 1 7.786 0.0008 . 1 . . . . A 3 A H2 . 36542 1 11 . 1 . 1 3 3 A H8 H 1 7.889 0.0009 . 1 . . . . A 3 A H8 . 36542 1 12 . 1 . 1 4 4 C H1' H 1 5.610 0.0022 . 1 . . . . A 4 C H1' . 36542 1 13 . 1 . 1 4 4 C H2' H 1 4.217 0.0005 . 1 . . . . A 4 C H2' . 36542 1 14 . 1 . 1 4 4 C H41 H 1 8.080 0.0007 . 1 . . . . A 4 C H41 . 36542 1 15 . 1 . 1 4 4 C H42 H 1 7.098 0.0018 . 1 . . . . A 4 C H42 . 36542 1 16 . 1 . 1 4 4 C H5 H 1 5.238 0.0045 . 1 . . . . A 4 C H5 . 36542 1 17 . 1 . 1 4 4 C H6 H 1 7.400 0.0033 . 1 . . . . A 4 C H6 . 36542 1 18 . 1 . 1 5 5 G H1 H 1 12.540 0.0021 . 1 . . . . A 5 G H1 . 36542 1 19 . 1 . 1 5 5 G H1' H 1 5.584 0.0037 . 1 . . . . A 5 G H1' . 36542 1 20 . 1 . 1 5 5 G H8 H 1 7.911 0.0007 . 1 . . . . A 5 G H8 . 36542 1 21 . 1 . 1 6 6 C H1' H 1 5.356 0.000 . 1 . . . . A 6 C H1' . 36542 1 22 . 1 . 1 6 6 C H41 H 1 8.559 0.0007 . 1 . . . . A 6 C H41 . 36542 1 23 . 1 . 1 6 6 C H42 H 1 6.655 0.0011 . 1 . . . . A 6 C H42 . 36542 1 24 . 1 . 1 6 6 C H5 H 1 5.194 0.0022 . 1 . . . . A 6 C H5 . 36542 1 25 . 1 . 1 6 6 C H6 H 1 7.445 0.0019 . 1 . . . . A 6 C H6 . 36542 1 26 . 1 . 1 7 7 U H1' H 1 5.534 0.0025 . 1 . . . . A 7 U H1' . 36542 1 27 . 1 . 1 7 7 U H3 H 1 14.320 0.0009 . 1 . . . . A 7 U H3 . 36542 1 28 . 1 . 1 7 7 U H5 H 1 5.346 0.000 . 1 . . . . A 7 U H5 . 36542 1 29 . 1 . 1 7 7 U H6 H 1 7.758 0.0037 . 1 . . . . A 7 U H6 . 36542 1 30 . 1 . 1 8 8 U H1' H 1 5.265 0.0018 . 1 . . . . A 8 U H1' . 36542 1 31 . 1 . 1 8 8 U H2' H 1 3.708 0.0018 . 1 . . . . A 8 U H2' . 36542 1 32 . 1 . 1 8 8 U H5 H 1 5.812 0.0026 . 1 . . . . A 8 U H5 . 36542 1 33 . 1 . 1 8 8 U H6 H 1 7.754 0.0027 . 1 . . . . A 8 U H6 . 36542 1 34 . 1 . 1 9 9 U H1' H 1 6.078 0.0017 . 1 . . . . A 9 U H1' . 36542 1 35 . 1 . 1 9 9 U H2' H 1 4.649 0.0023 . 1 . . . . A 9 U H2' . 36542 1 36 . 1 . 1 9 9 U H3' H 1 3.978 0.0027 . 1 . . . . A 9 U H3' . 36542 1 37 . 1 . 1 9 9 U H5 H 1 5.840 0.002 . 1 . . . . A 9 U H5 . 36542 1 38 . 1 . 1 9 9 U H6 H 1 7.984 0.0018 . 1 . . . . A 9 U H6 . 36542 1 39 . 1 . 1 10 10 C H1' H 1 5.900 0.0024 . 1 . . . . A 10 C H1' . 36542 1 40 . 1 . 1 10 10 C H2' H 1 4.075 0.002 . 1 . . . . A 10 C H2' . 36542 1 41 . 1 . 1 10 10 C H3' H 1 4.446 0.001 . 1 . . . . A 10 C H3' . 36542 1 42 . 1 . 1 10 10 C H4' H 1 3.720 0.0022 . 1 . . . . A 10 C H4' . 36542 1 43 . 1 . 1 10 10 C H41 H 1 7.127 0.0017 . 1 . . . . A 10 C H41 . 36542 1 44 . 1 . 1 10 10 C H42 H 1 6.355 0.000 . 1 . . . . A 10 C H42 . 36542 1 45 . 1 . 1 10 10 C H5 H 1 6.097 0.0019 . 1 . . . . A 10 C H5 . 36542 1 46 . 1 . 1 10 10 C H5' H 1 3.576 0.0017 . 1 . . . . A 10 C H5' . 36542 1 47 . 1 . 1 10 10 C H5'' H 1 2.663 0.0011 . 1 . . . . A 10 C H5'' . 36542 1 48 . 1 . 1 10 10 C H6 H 1 7.646 0.0018 . 1 . . . . A 10 C H6 . 36542 1 49 . 1 . 1 11 11 G H1 H 1 9.590 0.0074 . 1 . . . . A 11 G H1 . 36542 1 50 . 1 . 1 11 11 G H1' H 1 5.942 0.000 . 1 . . . . A 11 G H1' . 36542 1 51 . 1 . 1 11 11 G H8 H 1 7.849 0.0007 . 1 . . . . A 11 G H8 . 36542 1 52 . 1 . 1 12 12 A H1' H 1 5.663 0.000 . 1 . . . . A 12 A H1' . 36542 1 53 . 1 . 1 12 12 A H2 H 1 7.402 0.0013 . 1 . . . . A 12 A H2 . 36542 1 54 . 1 . 1 12 12 A H8 H 1 8.628 0.003 . 1 . . . . A 12 A H8 . 36542 1 55 . 1 . 1 13 13 G H1 H 1 13.190 0.0017 . 1 . . . . A 13 G H1 . 36542 1 56 . 1 . 1 13 13 G H1' H 1 5.725 0.0019 . 1 . . . . A 13 G H1' . 36542 1 57 . 1 . 1 13 13 G H8 H 1 7.289 0.0022 . 1 . . . . A 13 G H8 . 36542 1 58 . 1 . 1 14 14 C H1' H 1 5.749 0.003 . 1 . . . . A 14 C H1' . 36542 1 59 . 1 . 1 14 14 C H2' H 1 3.932 0.0009 . 1 . . . . A 14 C H2' . 36542 1 60 . 1 . 1 14 14 C H41 H 1 8.247 0.0019 . 1 . . . . A 14 C H41 . 36542 1 61 . 1 . 1 14 14 C H42 H 1 7.110 0.0029 . 1 . . . . A 14 C H42 . 36542 1 62 . 1 . 1 14 14 C H5 H 1 5.230 0.0008 . 1 . . . . A 14 C H5 . 36542 1 63 . 1 . 1 14 14 C H6 H 1 7.271 0.0027 . 1 . . . . A 14 C H6 . 36542 1 64 . 1 . 1 16 16 G H1 H 1 12.340 0.0016 . 1 . . . . A 16 G H1 . 36542 1 65 . 1 . 1 16 16 G H1' H 1 5.362 0.0012 . 1 . . . . A 16 G H1' . 36542 1 66 . 1 . 1 16 16 G H8 H 1 7.913 0.0015 . 1 . . . . A 16 G H8 . 36542 1 67 . 1 . 1 17 17 U H1' H 1 5.547 0.0051 . 1 . . . . A 17 U H1' . 36542 1 68 . 1 . 1 17 17 U H3 H 1 14.460 0.0022 . 1 . . . . A 17 U H3 . 36542 1 69 . 1 . 1 17 17 U H5 H 1 5.055 0.0025 . 1 . . . . A 17 U H5 . 36542 1 70 . 1 . 1 17 17 U H6 H 1 7.818 0.0025 . 1 . . . . A 17 U H6 . 36542 1 71 . 1 . 1 18 18 C H1' H 1 5.556 0.0015 . 1 . . . . A 18 C H1' . 36542 1 72 . 1 . 1 18 18 C H2' H 1 4.396 0.000 . 1 . . . . A 18 C H2' . 36542 1 73 . 1 . 1 18 18 C H41 H 1 8.452 0.0027 . 1 . . . . A 18 C H41 . 36542 1 74 . 1 . 1 18 18 C H42 H 1 7.029 0.0053 . 1 . . . . A 18 C H42 . 36542 1 75 . 1 . 1 18 18 C H5 H 1 5.651 0.0017 . 1 . . . . A 18 C H5 . 36542 1 76 . 1 . 1 18 18 C H6 H 1 7.866 0.0023 . 1 . . . . A 18 C H6 . 36542 1 77 . 2 . 2 1 1 53D H10 H 1 7.087 0.0024 . 1 . . . . A 20 53D H10 . 36542 1 78 . 2 . 2 1 1 53D H11 H 1 2.631 0.0047 . 1 . . . . A 20 53D H11 . 36542 1 79 . 2 . 2 1 1 53D H121 H 1 0.817 0.002 . 1 . . . . A 20 53D H121 . 36542 1 80 . 2 . 2 1 1 53D H122 H 1 0.499 0.0065 . 1 . . . . A 20 53D H122 . 36542 1 81 . 2 . 2 1 1 53D H131 H 1 0.575 0.0037 . 1 . . . . A 20 53D H131 . 36542 1 82 . 2 . 2 1 1 53D H132 H 1 0.546 0.005 . 1 . . . . A 20 53D H132 . 36542 1 83 . 2 . 2 1 1 53D H151 H 1 3.026 0.0064 . 1 . . . . A 20 53D H151 . 36542 1 84 . 2 . 2 1 1 53D H152 H 1 3.026 0.0064 . 1 . . . . A 20 53D H152 . 36542 1 85 . 2 . 2 1 1 53D H161 H 1 2.865 0.0035 . 1 . . . . A 20 53D H161 . 36542 1 86 . 2 . 2 1 1 53D H162 H 1 2.712 0.0055 . 1 . . . . A 20 53D H162 . 36542 1 87 . 2 . 2 1 1 53D H191 H 1 3.627 0.003 . 1 . . . . A 20 53D H191 . 36542 1 88 . 2 . 2 1 1 53D H192 H 1 3.482 0.0035 . 1 . . . . A 20 53D H192 . 36542 1 89 . 2 . 2 1 1 53D H201 H 1 3.223 0.006 . 1 . . . . A 20 53D H201 . 36542 1 90 . 2 . 2 1 1 53D H202 H 1 3.223 0.006 . 1 . . . . A 20 53D H202 . 36542 1 91 . 2 . 2 1 1 53D H211 H 1 1.321 0.0015 . 1 . . . . A 20 53D H211 . 36542 1 92 . 2 . 2 1 1 53D H212 H 1 1.321 0.0015 . 1 . . . . A 20 53D H212 . 36542 1 93 . 2 . 2 1 1 53D H213 H 1 1.321 0.0015 . 1 . . . . A 20 53D H213 . 36542 1 94 . 2 . 2 1 1 53D H23 H 1 10.100 0.0013 . 1 . . . . A 20 53D H23 . 36542 1 95 . 2 . 2 1 1 53D H241 H 1 3.503 0.002 . 1 . . . . A 20 53D H241 . 36542 1 96 . 2 . 2 1 1 53D H242 H 1 3.434 0.0004 . 1 . . . . A 20 53D H242 . 36542 1 97 . 2 . 2 1 1 53D H251 H 1 2.113 0.0028 . 1 . . . . A 20 53D H251 . 36542 1 98 . 2 . 2 1 1 53D H252 H 1 2.113 0.0028 . 1 . . . . A 20 53D H252 . 36542 1 99 . 2 . 2 1 1 53D H261 H 1 3.275 0.001 . 1 . . . . A 20 53D H261 . 36542 1 100 . 2 . 2 1 1 53D H262 H 1 3.275 0.001 . 1 . . . . A 20 53D H262 . 36542 1 101 . 2 . 2 1 1 53D H6 H 1 7.929 0.0016 . 1 . . . . A 20 53D H6 . 36542 1 102 . 2 . 2 1 1 53D H7 H 1 6.702 0.0029 . 1 . . . . A 20 53D H7 . 36542 1 stop_ save_