################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17573 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 'Natural abundance 2D 1H-13C HSQC' . . . 17573 1 2 '2D 1H-1H NOESY' . . . 17573 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 5.69 0.03 . 1 . . . A 1 G H1' . 17573 1 2 . 1 1 1 1 G H8 H 1 7.88 0.03 . 1 . . . A 1 G H8 . 17573 1 3 . 1 1 1 1 G HO2' H 1 4.40 0.03 . 1 . . . A 1 G HO2' . 17573 1 4 . 1 1 1 1 G C1' C 13 92.22 0.03 . 1 . . . A 1 G C1' . 17573 1 5 . 1 1 2 2 G H1' H 1 5.89 0.03 . 1 . . . A 2 G H1' . 17573 1 6 . 1 1 2 2 G H8 H 1 7.58 0.03 . 1 . . . A 2 G H8 . 17573 1 7 . 1 1 2 2 G HO2' H 1 4.59 0.03 . 1 . . . A 2 G HO2' . 17573 1 8 . 1 1 2 2 G C1' C 13 91.57 0.03 . 1 . . . A 2 G C1' . 17573 1 9 . 1 1 2 2 G C8 C 13 137.11 0.03 . 1 . . . A 2 G C8 . 17573 1 10 . 1 1 3 3 G H1' H 1 5.81 0.03 . 1 . . . A 3 G H1' . 17573 1 11 . 1 1 3 3 G H3' H 1 4.53 0.03 . 1 . . . A 3 G H3' . 17573 1 12 . 1 1 3 3 G H8 H 1 7.30 0.03 . 1 . . . A 3 G H8 . 17573 1 13 . 1 1 3 3 G HO2' H 1 4.59 0.03 . 1 . . . A 3 G HO2' . 17573 1 14 . 1 1 3 3 G C1' C 13 91.53 0.03 . 1 . . . A 3 G C1' . 17573 1 15 . 1 1 3 3 G C8 C 13 136.35 0.03 . 1 . . . A 3 G C8 . 17573 1 16 . 1 1 4 4 G H1' H 1 5.75 0.03 . 1 . . . A 4 G H1' . 17573 1 17 . 1 1 4 4 G H5'' H 1 4.05 0.03 . 1 . . . A 4 G H5'' . 17573 1 18 . 1 1 4 4 G H8 H 1 7.21 0.03 . 1 . . . A 4 G H8 . 17573 1 19 . 1 1 4 4 G HO2' H 1 4.48 0.03 . 1 . . . A 4 G HO2' . 17573 1 20 . 1 1 4 4 G C8 C 13 136.50 0.03 . 1 . . . A 4 G C8 . 17573 1 21 . 1 1 5 5 A H1' H 1 6.03 0.03 . 1 . . . A 5 A H1' . 17573 1 22 . 1 1 5 5 A H2 H 1 7.95 0.03 . 1 . . . A 5 A H2 . 17573 1 23 . 1 1 5 5 A H3' H 1 4.43 0.03 . 1 . . . A 5 A H3' . 17573 1 24 . 1 1 5 5 A H5' H 1 4.05 0.03 . 1 . . . A 5 A H5' . 17573 1 25 . 1 1 5 5 A H8 H 1 7.76 0.03 . 1 . . . A 5 A H8 . 17573 1 26 . 1 1 5 5 A HO2' H 1 4.58 0.03 . 1 . . . A 5 A HO2' . 17573 1 27 . 1 1 5 5 A C1' C 13 92.04 0.03 . 1 . . . A 5 A C1' . 17573 1 28 . 1 1 5 5 A C2 C 13 155.49 0.03 . 1 . . . A 5 A C2 . 17573 1 29 . 1 1 5 5 A C8 C 13 139.32 0.03 . 1 . . . A 5 A C8 . 17573 1 30 . 1 1 6 6 C H1' H 1 5.56 0.03 . 1 . . . A 6 C H1' . 17573 1 31 . 1 1 6 6 C H5 H 1 5.21 0.03 . 1 . . . A 6 C H5 . 17573 1 32 . 1 1 6 6 C H5'' H 1 4.05 0.03 . 1 . . . A 6 C H5'' . 17573 1 33 . 1 1 6 6 C H6 H 1 7.44 0.03 . 1 . . . A 6 C H6 . 17573 1 34 . 1 1 6 6 C HO2' H 1 4.40 0.03 . 1 . . . A 6 C HO2' . 17573 1 35 . 1 1 6 6 C C1' C 13 91.74 0.03 . 1 . . . A 6 C C1' . 17573 1 36 . 1 1 6 6 C C5 C 13 96.89 0.03 . 1 . . . A 6 C C5 . 17573 1 37 . 1 1 6 6 C C6 C 13 141.55 0.03 . 1 . . . A 6 C C6 . 17573 1 38 . 1 1 7 7 U H1' H 1 5.74 0.03 . 1 . . . A 7 U H1' . 17573 1 39 . 1 1 7 7 U H5 H 1 5.55 0.03 . 1 . . . A 7 U H5 . 17573 1 40 . 1 1 7 7 U H6 H 1 7.66 0.03 . 1 . . . A 7 U H6 . 17573 1 41 . 1 1 7 7 U HO2' H 1 4.26 0.03 . 1 . . . A 7 U HO2' . 17573 1 42 . 1 1 7 7 U C1' C 13 92.18 0.03 . 1 . . . A 7 U C1' . 17573 1 43 . 1 1 7 7 U C5 C 13 104.16 0.03 . 1 . . . A 7 U C5 . 17573 1 44 . 1 1 7 7 U C6 C 13 143.25 0.03 . 1 . . . A 7 U C6 . 17573 1 45 . 1 1 8 8 G H1' H 1 5.71 0.03 . 1 . . . A 8 G H1' . 17573 1 46 . 1 1 8 8 G H8 H 1 7.88 0.03 . 1 . . . A 8 G H8 . 17573 1 47 . 1 1 8 8 G C1' C 13 90.41 0.03 . 1 . . . A 8 G C1' . 17573 1 48 . 1 1 8 8 G C8 C 13 140.64 0.03 . 1 . . . A 8 G C8 . 17573 1 49 . 1 1 9 9 U H1' H 1 5.73 0.03 . 1 . . . A 9 U H1' . 17573 1 50 . 1 1 9 9 U H5 H 1 5.49 0.03 . 1 . . . A 9 U H5 . 17573 1 51 . 1 1 9 9 U H6 H 1 7.66 0.03 . 1 . . . A 9 U H6 . 17573 1 52 . 1 1 9 9 U C1' C 13 92.18 0.03 . 1 . . . A 9 U C1' . 17573 1 53 . 1 1 9 9 U C5 C 13 104.16 0.03 . 1 . . . A 9 U C5 . 17573 1 54 . 1 1 9 9 U C6 C 13 143.86 0.03 . 1 . . . A 9 U C6 . 17573 1 55 . 1 1 10 10 A H1' H 1 5.87 0.03 . 1 . . . A 10 A H1' . 17573 1 56 . 1 1 10 10 A H2 H 1 7.73 0.03 . 1 . . . A 10 A H2 . 17573 1 57 . 1 1 10 10 A H8 H 1 8.20 0.03 . 1 . . . A 10 A H8 . 17573 1 58 . 1 1 10 10 A HO2' H 1 4.89 0.03 . 1 . . . A 10 A HO2' . 17573 1 59 . 1 1 10 10 A C1' C 13 90.41 0.03 . 1 . . . A 10 A C1' . 17573 1 60 . 1 1 10 10 A C2 C 13 155.45 0.03 . 1 . . . A 10 A C2 . 17573 1 61 . 1 1 10 10 A C8 C 13 141.43 0.03 . 1 . . . A 10 A C8 . 17573 1 62 . 1 1 11 11 6IA C1' C 13 92.82 0.03 . 1 . . . A 11 6IA C1' . 17573 1 63 . 1 1 11 11 6IA C2 C 13 154.57 0.03 . 1 . . . A 11 6IA C2 . 17573 1 64 . 1 1 11 11 6IA C8 C 13 138.70 0.03 . 1 . . . A 11 6IA C8 . 17573 1 65 . 1 1 11 11 6IA H1' H 1 5.58 0.03 . 1 . . . A 11 6IA H1' . 17573 1 66 . 1 1 11 11 6IA H121 H 1 3.67 0.03 . 1 . . . A 11 6IA H121 . 17573 1 67 . 1 1 11 11 6IA H122 H 1 3.47 0.03 . 1 . . . A 11 6IA H122 . 17573 1 68 . 1 1 11 11 6IA H132 H 1 5.06 0.03 . 1 . . . A 11 6IA H132 . 17573 1 69 . 1 1 11 11 6IA H161 H 1 1.55 0.03 . 1 . . . A 11 6IA H161 . 17573 1 70 . 1 1 11 11 6IA H162 H 1 1.55 0.03 . 1 . . . A 11 6IA H162 . 17573 1 71 . 1 1 11 11 6IA H163 H 1 1.55 0.03 . 1 . . . A 11 6IA H163 . 17573 1 72 . 1 1 11 11 6IA H2 H 1 7.88 0.03 . 1 . . . A 11 6IA H2 . 17573 1 73 . 1 1 11 11 6IA H3' H 1 4.25 0.03 . 1 . . . A 11 6IA H3' . 17573 1 74 . 1 1 11 11 6IA H8 H 1 7.70 0.03 . 1 . . . A 11 6IA H8 . 17573 1 75 . 1 1 11 11 6IA HO2' H 1 4.37 0.03 . 1 . . . A 11 6IA HO2' . 17573 1 76 . 1 1 12 12 A H1' H 1 5.45 0.03 . 1 . . . A 12 A H1' . 17573 1 77 . 1 1 12 12 A H2 H 1 8.00 0.03 . 1 . . . A 12 A H2 . 17573 1 78 . 1 1 12 12 A H3' H 1 4.47 0.03 . 1 . . . A 12 A H3' . 17573 1 79 . 1 1 12 12 A H8 H 1 7.69 0.03 . 1 . . . A 12 A H8 . 17573 1 80 . 1 1 12 12 A HO2' H 1 4.27 0.03 . 1 . . . A 12 A HO2' . 17573 1 81 . 1 1 12 12 A C1' C 13 93.28 0.03 . 1 . . . A 12 A C1' . 17573 1 82 . 1 1 12 12 A C2 C 13 155.79 0.03 . 1 . . . A 12 A C2 . 17573 1 83 . 1 1 12 12 A C8 C 13 139.20 0.03 . 1 . . . A 12 A C8 . 17573 1 84 . 1 1 13 13 PSU C6 C 13 140.08 0.03 . 1 . . . A 13 PSU C6 . 17573 1 85 . 1 1 13 13 PSU H1' H 1 4.35 0.03 . 1 . . . A 13 PSU H1' . 17573 1 86 . 1 1 13 13 PSU H6 H 1 6.99 0.03 . 1 . . . A 13 PSU H6 . 17573 1 87 . 1 1 13 13 PSU HO2' H 1 4.14 0.03 . 1 . . . A 13 PSU HO2' . 17573 1 88 . 1 1 14 14 C H1' H 1 5.56 0.03 . 1 . . . A 14 C H1' . 17573 1 89 . 1 1 14 14 C H5 H 1 5.61 0.03 . 1 . . . A 14 C H5 . 17573 1 90 . 1 1 14 14 C H6 H 1 8.01 0.03 . 1 . . . A 14 C H6 . 17573 1 91 . 1 1 14 14 C HO2' H 1 4.24 0.03 . 1 . . . A 14 C HO2' . 17573 1 92 . 1 1 14 14 C C5 C 13 96.49 0.03 . 1 . . . A 14 C C5 . 17573 1 93 . 1 1 14 14 C C6 C 13 142.89 0.03 . 1 . . . A 14 C C6 . 17573 1 94 . 1 1 15 15 C H1' H 1 5.43 0.03 . 1 . . . A 15 C H1' . 17573 1 95 . 1 1 15 15 C H3' H 1 4.26 0.03 . 1 . . . A 15 C H3' . 17573 1 96 . 1 1 15 15 C H5 H 1 5.44 0.03 . 1 . . . A 15 C H5 . 17573 1 97 . 1 1 15 15 C H6 H 1 7.87 0.03 . 1 . . . A 15 C H6 . 17573 1 98 . 1 1 15 15 C HO2' H 1 4.35 0.03 . 1 . . . A 15 C HO2' . 17573 1 99 . 1 1 15 15 C C5 C 13 96.55 0.03 . 1 . . . A 15 C C5 . 17573 1 100 . 1 1 15 15 C C6 C 13 142.23 0.03 . 1 . . . A 15 C C6 . 17573 1 101 . 1 1 16 16 C H1' H 1 5.45 0.03 . 1 . . . A 16 C H1' . 17573 1 102 . 1 1 16 16 C H3' H 1 4.24 0.03 . 1 . . . A 16 C H3' . 17573 1 103 . 1 1 16 16 C H5 H 1 5.45 0.03 . 1 . . . A 16 C H5 . 17573 1 104 . 1 1 16 16 C H6 H 1 7.82 0.03 . 1 . . . A 16 C H6 . 17573 1 105 . 1 1 16 16 C HO2' H 1 4.39 0.03 . 1 . . . A 16 C HO2' . 17573 1 106 . 1 1 16 16 C C5 C 13 96.55 0.03 . 1 . . . A 16 C C5 . 17573 1 107 . 1 1 16 16 C C6 C 13 142.23 0.03 . 1 . . . A 16 C C6 . 17573 1 108 . 1 1 17 17 C H1' H 1 5.66 0.03 . 1 . . . A 17 C H1' . 17573 1 109 . 1 1 17 17 C H5 H 1 5.47 0.03 . 1 . . . A 17 C H5 . 17573 1 110 . 1 1 17 17 C H6 H 1 7.68 0.03 . 1 . . . A 17 C H6 . 17573 1 111 . 1 1 17 17 C HO2' H 1 4.00 0.03 . 1 . . . A 17 C HO2' . 17573 1 112 . 1 1 17 17 C C5 C 13 97.24 0.03 . 1 . . . A 17 C C5 . 17573 1 113 . 1 1 17 17 C C6 C 13 142.27 0.03 . 1 . . . A 17 C C6 . 17573 1 stop_ save_