################################### # 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 31216 _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' . . . 31216 1 2 '2D 1H-1H TOCSY' . . . 31216 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 C H1' H 1 5.575 . . . . . . . A 27 C H1' . 31216 1 2 . 1 . 1 1 1 C H2' H 1 4.456 . . . . . . . A 27 C H2' . 31216 1 3 . 1 . 1 1 1 C H3' H 1 4.497 . . . . . . . A 27 C H3' . 31216 1 4 . 1 . 1 1 1 C H4' H 1 4.345 . . . . . . . A 27 C H4' . 31216 1 5 . 1 . 1 1 1 C H5 H 1 6.042 . . . . . . . A 27 C H5 . 31216 1 6 . 1 . 1 1 1 C H5' H 1 4.079 . . . . . . . A 27 C H5' . 31216 1 7 . 1 . 1 1 1 C H5'' H 1 3.936 . . . . . . . A 27 C H5'' . 31216 1 8 . 1 . 1 1 1 C H6 H 1 8.134 . . . . . . . A 27 C H6 . 31216 1 9 . 1 . 1 1 1 C H41 H 1 8.207 . . . . . . . A 27 C H41 . 31216 1 10 . 1 . 1 1 1 C H42 H 1 7.293 . . . . . . . A 27 C H42 . 31216 1 11 . 1 . 1 2 2 U H1' H 1 5.667 . . . . . . . A 28 U H1' . 31216 1 12 . 1 . 1 2 2 U H2' H 1 4.714 . . . . . . . A 28 U H2' . 31216 1 13 . 1 . 1 2 2 U H3 H 1 13.892 . . . . . . . A 28 U H3 . 31216 1 14 . 1 . 1 2 2 U H3' H 1 4.726 . . . . . . . A 28 U H3' . 31216 1 15 . 1 . 1 2 2 U H4' H 1 4.458 . . . . . . . A 28 U H4' . 31216 1 16 . 1 . 1 2 2 U H5 H 1 5.502 . . . . . . . A 28 U H5 . 31216 1 17 . 1 . 1 2 2 U H5' H 1 4.521 . . . . . . . A 28 U H5' . 31216 1 18 . 1 . 1 2 2 U H5'' H 1 4.175 . . . . . . . A 28 U H5'' . 31216 1 19 . 1 . 1 2 2 U H6 H 1 8.035 . . . . . . . A 28 U H6 . 31216 1 20 . 1 . 1 3 3 G H1 H 1 11.952 . . . . . . . A 29 G H1 . 31216 1 21 . 1 . 1 3 3 G H1' H 1 5.818 . . . . . . . A 29 G H1' . 31216 1 22 . 1 . 1 3 3 G H2' H 1 4.662 . . . . . . . A 29 G H2' . 31216 1 23 . 1 . 1 3 3 G H3' H 1 4.619 . . . . . . . A 29 G H3' . 31216 1 24 . 1 . 1 3 3 G H4' H 1 4.535 . . . . . . . A 29 G H4' . 31216 1 25 . 1 . 1 3 3 G H5' H 1 4.471 . . . . . . . A 29 G H5' . 31216 1 26 . 1 . 1 3 3 G H5'' H 1 4.231 . . . . . . . A 29 G H5'' . 31216 1 27 . 1 . 1 3 3 G H8 H 1 7.764 . . . . . . . A 29 G H8 . 31216 1 28 . 1 . 1 4 4 G H1 H 1 12.305 . . . . . . . A 30 G H1 . 31216 1 29 . 1 . 1 4 4 G H1' H 1 5.645 . . . . . . . A 30 G H1' . 31216 1 30 . 1 . 1 4 4 G H2' H 1 4.651 . . . . . . . A 30 G H2' . 31216 1 31 . 1 . 1 4 4 G H3' H 1 4.463 . . . . . . . A 30 G H3' . 31216 1 32 . 1 . 1 4 4 G H8 H 1 7.231 . . . . . . . A 30 G H8 . 31216 1 33 . 1 . 1 5 5 A H1' H 1 5.867 . . . . . . . A 31 A H1' . 31216 1 34 . 1 . 1 5 5 A H2 H 1 7.811 . . . . . . . A 31 A H2 . 31216 1 35 . 1 . 1 5 5 A H2' H 1 4.72 . . . . . . . A 31 A H2' . 31216 1 36 . 1 . 1 5 5 A H3' H 1 4.38 . . . . . . . A 31 A H3' . 31216 1 37 . 1 . 1 5 5 A H4' H 1 4.489 . . . . . . . A 31 A H4' . 31216 1 38 . 1 . 1 5 5 A H8 H 1 7.542 . . . . . . . A 31 A H8 . 31216 1 39 . 1 . 1 6 6 C H1' H 1 5.338 . . . . . . . A 32 C H1' . 31216 1 40 . 1 . 1 6 6 C H2' H 1 4.067 . . . . . . . A 32 C H2' . 31216 1 41 . 1 . 1 6 6 C H3' H 1 4.399 . . . . . . . A 32 C H3' . 31216 1 42 . 1 . 1 6 6 C H4' H 1 4.36 . . . . . . . A 32 C H4' . 31216 1 43 . 1 . 1 6 6 C H5 H 1 5.413 . . . . . . . A 32 C H5 . 31216 1 44 . 1 . 1 6 6 C H5' H 1 4.51 . . . . . . . A 32 C H5' . 31216 1 45 . 1 . 1 6 6 C H5'' H 1 4.038 . . . . . . . A 32 C H5'' . 31216 1 46 . 1 . 1 6 6 C H6 H 1 7.63 . . . . . . . A 32 C H6 . 31216 1 47 . 1 . 1 6 6 C H41 H 1 7.38 . . . . . . . A 32 C H41 . 31216 1 48 . 1 . 1 6 6 C H42 H 1 6.578 . . . . . . . A 32 C H42 . 31216 1 49 . 1 . 1 7 7 U H1' H 1 5.808 . . . . . . . A 33 U H1' . 31216 1 50 . 1 . 1 7 7 U H2' H 1 4.22 . . . . . . . A 33 U H2' . 31216 1 51 . 1 . 1 7 7 U H3' H 1 4.6 . . . . . . . A 33 U H3' . 31216 1 52 . 1 . 1 7 7 U H4' H 1 4.433 . . . . . . . A 33 U H4' . 31216 1 53 . 1 . 1 7 7 U H5 H 1 5.42 . . . . . . . A 33 U H5 . 31216 1 54 . 1 . 1 7 7 U H6 H 1 7.646 . . . . . . . A 33 U H6 . 31216 1 55 . 1 . 1 8 8 U H1' H 1 5.909 . . . . . . . A 34 U H1' . 31216 1 56 . 1 . 1 8 8 U H2' H 1 4.352 . . . . . . . A 34 U H2' . 31216 1 57 . 1 . 1 8 8 U H3' H 1 4.493 . . . . . . . A 34 U H3' . 31216 1 58 . 1 . 1 8 8 U H4' H 1 4.324 . . . . . . . A 34 U H4' . 31216 1 59 . 1 . 1 8 8 U H5 H 1 5.882 . . . . . . . A 34 U H5 . 31216 1 60 . 1 . 1 8 8 U H5' H 1 4.117 . . . . . . . A 34 U H5' . 31216 1 61 . 1 . 1 8 8 U H5'' H 1 4.059 . . . . . . . A 34 U H5'' . 31216 1 62 . 1 . 1 8 8 U H6 H 1 7.893 . . . . . . . A 34 U H6 . 31216 1 63 . 1 . 1 9 9 C H1' H 1 5.52 . . . . . . . A 35 C H1' . 31216 1 64 . 1 . 1 9 9 C H2' H 1 4.03 . . . . . . . A 35 C H2' . 31216 1 65 . 1 . 1 9 9 C H3' H 1 4.461 . . . . . . . A 35 C H3' . 31216 1 66 . 1 . 1 9 9 C H5 H 1 5.877 . . . . . . . A 35 C H5 . 31216 1 67 . 1 . 1 9 9 C H5' H 1 3.919 . . . . . . . A 35 C H5' . 31216 1 68 . 1 . 1 9 9 C H5'' H 1 3.813 . . . . . . . A 35 C H5'' . 31216 1 69 . 1 . 1 9 9 C H6 H 1 7.629 . . . . . . . A 35 C H6 . 31216 1 70 . 1 . 1 10 10 U H1' H 1 5.785 . . . . . . . A 36 U H1' . 31216 1 71 . 1 . 1 10 10 U H2' H 1 4.28 . . . . . . . A 36 U H2' . 31216 1 72 . 1 . 1 10 10 U H3' H 1 4.675 . . . . . . . A 36 U H3' . 31216 1 73 . 1 . 1 10 10 U H4' H 1 4.375 . . . . . . . A 36 U H4' . 31216 1 74 . 1 . 1 10 10 U H5 H 1 5.818 . . . . . . . A 36 U H5 . 31216 1 75 . 1 . 1 10 10 U H5' H 1 3.9 . . . . . . . A 36 U H5' . 31216 1 76 . 1 . 1 10 10 U H5'' H 1 3.778 . . . . . . . A 36 U H5'' . 31216 1 77 . 1 . 1 10 10 U H6 H 1 7.621 . . . . . . . A 36 U H6 . 31216 1 78 . 1 . 1 11 11 A H1' H 1 6.013 . . . . . . . A 37 A H1' . 31216 1 79 . 1 . 1 11 11 A H2 H 1 7.423 . . . . . . . A 37 A H2 . 31216 1 80 . 1 . 1 11 11 A H2' H 1 4.979 . . . . . . . A 37 A H2' . 31216 1 81 . 1 . 1 11 11 A H3' H 1 4.763 . . . . . . . A 37 A H3' . 31216 1 82 . 1 . 1 11 11 A H4' H 1 4.621 . . . . . . . A 37 A H4' . 31216 1 83 . 1 . 1 11 11 A H5' H 1 3.901 . . . . . . . A 37 A H5' . 31216 1 84 . 1 . 1 11 11 A H5'' H 1 3.79 . . . . . . . A 37 A H5'' . 31216 1 85 . 1 . 1 11 11 A H8 H 1 8.518 . . . . . . . A 37 A H8 . 31216 1 86 . 1 . 1 12 12 A H1' H 1 6.103 . . . . . . . A 38 A H1' . 31216 1 87 . 1 . 1 12 12 A H2 H 1 8.286 . . . . . . . A 38 A H2 . 31216 1 88 . 1 . 1 12 12 A H2' H 1 4.639 . . . . . . . A 38 A H2' . 31216 1 89 . 1 . 1 12 12 A H3' H 1 4.457 . . . . . . . A 38 A H3' . 31216 1 90 . 1 . 1 12 12 A H4' H 1 4.62 . . . . . . . A 38 A H4' . 31216 1 91 . 1 . 1 12 12 A H8 H 1 8.268 . . . . . . . A 38 A H8 . 31216 1 92 . 1 . 1 13 13 U H1' H 1 5.455 . . . . . . . A 39 U H1' . 31216 1 93 . 1 . 1 13 13 U H2' H 1 4.341 . . . . . . . A 39 U H2' . 31216 1 94 . 1 . 1 13 13 U H3 H 1 14.599 . . . . . . . A 39 U H3 . 31216 1 95 . 1 . 1 13 13 U H3' H 1 4.5 . . . . . . . A 39 U H3' . 31216 1 96 . 1 . 1 13 13 U H5 H 1 5.281 . . . . . . . A 39 U H5 . 31216 1 97 . 1 . 1 13 13 U H6 H 1 7.768 . . . . . . . A 39 U H6 . 31216 1 98 . 1 . 1 14 14 C H1' H 1 5.557 . . . . . . . A 40 C H1' . 31216 1 99 . 1 . 1 14 14 C H2' H 1 4.323 . . . . . . . A 40 C H2' . 31216 1 100 . 1 . 1 14 14 C H3' H 1 4.456 . . . . . . . A 40 C H3' . 31216 1 101 . 1 . 1 14 14 C H4' H 1 4.423 . . . . . . . A 40 C H4' . 31216 1 102 . 1 . 1 14 14 C H5 H 1 5.602 . . . . . . . A 40 C H5 . 31216 1 103 . 1 . 1 14 14 C H5' H 1 4.518 . . . . . . . A 40 C H5' . 31216 1 104 . 1 . 1 14 14 C H5'' H 1 4.08 . . . . . . . A 40 C H5'' . 31216 1 105 . 1 . 1 14 14 C H6 H 1 7.851 . . . . . . . A 40 C H6 . 31216 1 106 . 1 . 1 14 14 C H41 H 1 8.298 . . . . . . . A 40 C H41 . 31216 1 107 . 1 . 1 14 14 C H42 H 1 6.976 . . . . . . . A 40 C H42 . 31216 1 108 . 1 . 1 15 15 C H1' H 1 5.401 . . . . . . . A 41 C H1' . 31216 1 109 . 1 . 1 15 15 C H2' H 1 4.486 . . . . . . . A 41 C H2' . 31216 1 110 . 1 . 1 15 15 C H3' H 1 4.549 . . . . . . . A 41 C H3' . 31216 1 111 . 1 . 1 15 15 C H4' H 1 4.381 . . . . . . . A 41 C H4' . 31216 1 112 . 1 . 1 15 15 C H5 H 1 5.492 . . . . . . . A 41 C H5 . 31216 1 113 . 1 . 1 15 15 C H5' H 1 4.108 . . . . . . . A 41 C H5' . 31216 1 114 . 1 . 1 15 15 C H5'' H 1 4.079 . . . . . . . A 41 C H5'' . 31216 1 115 . 1 . 1 15 15 C H6 H 1 7.71 . . . . . . . A 41 C H6 . 31216 1 116 . 1 . 1 15 15 C H41 H 1 8.299 . . . . . . . A 41 C H41 . 31216 1 117 . 1 . 1 15 15 C H42 H 1 6.929 . . . . . . . A 41 C H42 . 31216 1 118 . 1 . 1 16 16 A H1' H 1 5.855 . . . . . . . A 42 A H1' . 31216 1 119 . 1 . 1 16 16 A H2 H 1 7.153 . . . . . . . A 42 A H2 . 31216 1 120 . 1 . 1 16 16 A H2' H 1 4.517 . . . . . . . A 42 A H2' . 31216 1 121 . 1 . 1 16 16 A H3' H 1 4.653 . . . . . . . A 42 A H3' . 31216 1 122 . 1 . 1 16 16 A H8 H 1 7.964 . . . . . . . A 42 A H8 . 31216 1 123 . 1 . 1 17 17 G H1' H 1 5.712 . . . . . . . A 43 G H1' . 31216 1 124 . 1 . 1 17 17 G H2' H 1 3.966 . . . . . . . A 43 G H2' . 31216 1 125 . 1 . 1 17 17 G H3' H 1 4.197 . . . . . . . A 43 G H3' . 31216 1 126 . 1 . 1 17 17 G H4' H 1 4.457 . . . . . . . A 43 G H4' . 31216 1 127 . 1 . 1 17 17 G H8 H 1 7.318 . . . . . . . A 43 G H8 . 31216 1 stop_ save_