################################### # 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 15331 _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 '2D 1H-1H COSY' . . . 15331 1 2 '2D DQF-COSY' . . . 15331 1 4 '2D 1H-13C HSQC' . . . 15331 1 5 '2D 1H-1H NOESY' . . . 15331 1 6 '2D 1H-1H NOESY' . . . 15331 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 C H1' H 1 5.523 . . 1 . . . . 27 C H1' . 15331 1 2 . 1 1 1 1 C H2' H 1 4.477 . . 1 . . . . 27 C H2' . 15331 1 3 . 1 1 1 1 C H3' H 1 4.503 . . 1 . . . . 27 C H3' . 15331 1 4 . 1 1 1 1 C H4' H 1 4.351 . . 1 . . . . 27 C H4' . 15331 1 5 . 1 1 1 1 C H5 H 1 6.031 . . 1 . . . . 27 C H5 . 15331 1 6 . 1 1 1 1 C H6 H 1 8.145 . . 1 . . . . 27 C H6 . 15331 1 7 . 1 1 2 2 C H1' H 1 5.613 . . 1 . . . . 28 C H1' . 15331 1 8 . 1 1 2 2 C H2' H 1 4.446 . . 1 . . . . 28 C H2' . 15331 1 9 . 1 1 2 2 C H3' H 1 5.623 . . 1 . . . . 28 C H3' . 15331 1 10 . 1 1 2 2 C H4' H 1 4.450 . . 1 . . . . 28 C H4' . 15331 1 11 . 1 1 2 2 C H5 H 1 5.632 . . 1 . . . . 28 C H5 . 15331 1 12 . 1 1 2 2 C H6 H 1 8.053 . . 1 . . . . 28 C H6 . 15331 1 13 . 1 1 2 2 C H41 H 1 7.112 . . 1 . . . . 28 C H41 . 15331 1 14 . 1 1 2 2 C H42 H 1 8.774 . . 1 . . . . 28 C H42 . 15331 1 15 . 1 1 3 3 U H1' H 1 5.552 . . 1 . . . . 29 U H1' . 15331 1 16 . 1 1 3 3 U H2' H 1 4.551 . . 1 . . . . 29 U H2' . 15331 1 17 . 1 1 3 3 U H3 H 1 14.11 . . 1 . . . . 29 U H3 . 15331 1 18 . 1 1 3 3 U H3' H 1 4.455 . . 1 . . . . 29 U H3' . 15331 1 19 . 1 1 3 3 U H4' H 1 4.457 . . 1 . . . . 29 U H4' . 15331 1 20 . 1 1 3 3 U H5 H 1 5.654 . . 1 . . . . 29 U H5 . 15331 1 21 . 1 1 3 3 U H5' H 1 4.103 . . 2 . . . . 29 U H5' . 15331 1 22 . 1 1 3 3 U H6 H 1 7.882 . . 1 . . . . 29 U H6 . 15331 1 23 . 1 1 4 4 C H1' H 1 5.532 . . 1 . . . . 30 C H1' . 15331 1 24 . 1 1 4 4 C H2' H 1 4.324 . . 1 . . . . 30 C H2' . 15331 1 25 . 1 1 4 4 C H3' H 1 4.435 . . 1 . . . . 30 C H3' . 15331 1 26 . 1 1 4 4 C H4' H 1 4.314 . . 1 . . . . 30 C H4' . 15331 1 27 . 1 1 4 4 C H5 H 1 5.652 . . 1 . . . . 30 C H5 . 15331 1 28 . 1 1 4 4 C H6 H 1 7.882 . . 1 . . . . 30 C H6 . 15331 1 29 . 1 1 4 4 C H41 H 1 7.020 . . 1 . . . . 30 C H41 . 15331 1 30 . 1 1 4 4 C H42 H 1 8.382 . . 1 . . . . 30 C H42 . 15331 1 31 . 1 1 5 5 C H1' H 1 5.528 . . 1 . . . . 31 C H1' . 15331 1 32 . 1 1 5 5 C H2' H 1 4.502 . . 1 . . . . 31 C H2' . 15331 1 33 . 1 1 5 5 C H3' H 1 4.352 . . 1 . . . . 31 C H3' . 15331 1 34 . 1 1 5 5 C H4' H 1 4.345 . . 1 . . . . 31 C H4' . 15331 1 35 . 1 1 5 5 C H5 H 1 5.520 . . 1 . . . . 31 C H5 . 15331 1 36 . 1 1 5 5 C H6 H 1 7.512 . . 1 . . . . 31 C H6 . 15331 1 37 . 1 1 5 5 C H41 H 1 7.032 . . 1 . . . . 31 C H41 . 15331 1 38 . 1 1 5 5 C H42 H 1 8.292 . . 1 . . . . 31 C H42 . 15331 1 39 . 1 1 6 6 C H1' H 1 5.697 . . 1 . . . . 32 C H1' . 15331 1 40 . 1 1 6 6 C H2' H 1 4.354 . . 1 . . . . 32 C H2' . 15331 1 41 . 1 1 6 6 C H3' H 1 4.483 . . 1 . . . . 32 C H3' . 15331 1 42 . 1 1 6 6 C H4' H 1 4.461 . . 1 . . . . 32 C H4' . 15331 1 43 . 1 1 6 6 C H5 H 1 5.745 . . 1 . . . . 32 C H5 . 15331 1 44 . 1 1 6 6 C H6 H 1 7.794 . . 1 . . . . 32 C H6 . 15331 1 45 . 1 1 7 7 U H1' H 1 5.593 . . 1 . . . . 33 U H1' . 15331 1 46 . 1 1 7 7 U H2' H 1 4.062 . . 1 . . . . 33 U H2' . 15331 1 47 . 1 1 7 7 U H3' H 1 4.504 . . 1 . . . . 33 U H3' . 15331 1 48 . 1 1 7 7 U H4' H 1 4.349 . . 1 . . . . 33 U H4' . 15331 1 49 . 1 1 7 7 U H5 H 1 5.607 . . 1 . . . . 33 U H5 . 15331 1 50 . 1 1 7 7 U H6 H 1 7.592 . . 1 . . . . 33 U H6 . 15331 1 51 . 1 1 8 8 CMO H1' H 1 5.396 . . 1 . . . . 34 C H1' . 15331 1 52 . 1 1 8 8 CMO H2' H 1 4.643 . . 1 . . . . 34 C H2' . 15331 1 53 . 1 1 8 8 CMO H3' H 1 4.675 . . 1 . . . . 34 C H3' . 15331 1 54 . 1 1 8 8 CMO H4' H 1 4.286 . . 1 . . . . 34 C H4' . 15331 1 55 . 1 1 8 8 CMO H7 H 1 4.292 . . 2 . . . . 34 C H7 . 15331 1 56 . 1 1 8 8 CMO H5' H 1 4.197 . . 2 . . . . 34 C H5' . 15331 1 57 . 1 1 8 8 CMO H5'' H 1 4.398 . . 2 . . . . 34 C H5'' . 15331 1 58 . 1 1 8 8 CMO H6 H 1 7.316 . . 1 . . . . 34 C H6 . 15331 1 59 . 1 1 9 9 A H1' H 1 5.890 . . 1 . . . . 35 A H1' . 15331 1 60 . 1 1 9 9 A H2 H 1 7.865 . . 1 . . . . 35 A H2 . 15331 1 61 . 1 1 9 9 A H2' H 1 4.505 . . 1 . . . . 35 A H2' . 15331 1 62 . 1 1 9 9 A H3' H 1 4.364 . . 1 . . . . 35 A H3' . 15331 1 63 . 1 1 9 9 A H4' H 1 4.268 . . 1 . . . . 35 A H4' . 15331 1 64 . 1 1 9 9 A H8 H 1 8.162 . . 1 . . . . 35 A H8 . 15331 1 65 . 1 1 10 10 C H1' H 1 5.421 . . 1 . . . . 36 C H1' . 15331 1 66 . 1 1 10 10 C H2' H 1 4.437 . . 1 . . . . 36 C H2' . 15331 1 67 . 1 1 10 10 C H3' H 1 4.369 . . 1 . . . . 36 C H3' . 15331 1 68 . 1 1 10 10 C H4' H 1 4.534 . . 1 . . . . 36 C H4' . 15331 1 69 . 1 1 10 10 C H5 H 1 5.385 . . 1 . . . . 36 C H5 . 15331 1 70 . 1 1 10 10 C H6 H 1 7.282 . . 1 . . . . 36 C H6 . 15331 1 71 . 1 1 11 11 6MZ H1' H 1 5.757 . . 1 . . . . 37 6MZ H1' . 15331 1 72 . 1 1 11 11 6MZ H2' H 1 4.426 . . 1 . . . . 37 6MZ H2' . 15331 1 73 . 1 1 11 11 6MZ H3' H 1 4.342 . . 1 . . . . 37 6MZ H3' . 15331 1 74 . 1 1 11 11 6MZ H4' H 1 4.338 . . 1 . . . . 37 6MZ H4' . 15331 1 75 . 1 1 11 11 6MZ H2 H 1 7.702 . . 1 . . . . 37 6MZ H2 . 15331 1 76 . 1 1 11 11 6MZ H8 H 1 7.975 . . 1 . . . . 37 6MZ H8 . 15331 1 77 . 1 1 11 11 6MZ H71 H 1 2.532 . . 2 . . . . 37 6MZ H71 . 15331 1 78 . 1 1 11 11 6MZ H72 H 1 2.532 . . 2 . . . . 37 6MZ H72 . 15331 1 79 . 1 1 11 11 6MZ H73 H 1 2.532 . . 2 . . . . 37 6MZ H73 . 15331 1 80 . 1 1 12 12 A H1' H 1 5.603 . . 1 . . . . 38 A H1' . 15331 1 81 . 1 1 12 12 A H2 H 1 7.922 . . 1 . . . . 38 A H2 . 15331 1 82 . 1 1 12 12 A H2' H 1 4.501 . . 1 . . . . 38 A H2' . 15331 1 83 . 1 1 12 12 A H3' H 1 4.376 . . 1 . . . . 38 A H3' . 15331 1 84 . 1 1 12 12 A H4' H 1 4.325 . . 1 . . . . 38 A H4' . 15331 1 85 . 1 1 12 12 A H5' H 1 4.202 . . 2 . . . . 38 A H5' . 15331 1 86 . 1 1 12 12 A H5'' H 1 4.197 . . 2 . . . . 38 A H5'' . 15331 1 87 . 1 1 12 12 A H8 H 1 7.766 . . 1 . . . . 38 A H8 . 15331 1 88 . 1 1 13 13 G H1 H 1 12.63 . . 1 . . . . 39 G H1 . 15331 1 89 . 1 1 13 13 G H1' H 1 4.964 . . 1 . . . . 39 G H1' . 15331 1 90 . 1 1 13 13 G H2' H 1 4.475 . . 1 . . . . 39 G H2' . 15331 1 91 . 1 1 13 13 G H3' H 1 4.342 . . 1 . . . . 39 G H3' . 15331 1 92 . 1 1 13 13 G H8 H 1 6.942 . . 1 . . . . 39 G H8 . 15331 1 93 . 1 1 13 13 G H21 H 1 6.222 . . 1 . . . . 39 G H21 . 15331 1 94 . 1 1 13 13 G H22 H 1 8.282 . . 1 . . . . 39 G H22 . 15331 1 95 . 1 1 14 14 G H1 H 1 12.45 . . 1 . . . . 40 G H1 . 15331 1 96 . 1 1 14 14 G H1' H 1 5.743 . . 1 . . . . 40 G H1' . 15331 1 97 . 1 1 14 14 G H2' H 1 4.537 . . 1 . . . . 40 G H2' . 15331 1 98 . 1 1 14 14 G H3' H 1 4.569 . . 1 . . . . 40 G H3' . 15331 1 99 . 1 1 14 14 G H8 H 1 7.162 . . 1 . . . . 40 G H8 . 15331 1 100 . 1 1 14 14 G H21 H 1 5.946 . . 1 . . . . 40 G H21 . 15331 1 101 . 1 1 14 14 G H22 H 1 8.049 . . 1 . . . . 40 G H22 . 15331 1 102 . 1 1 15 15 A H1' H 1 5.946 . . 1 . . . . 41 A H1' . 15331 1 103 . 1 1 15 15 A H2 H 1 7.492 . . 1 . . . . 41 A H2 . 15331 1 104 . 1 1 15 15 A H2' H 1 4.464 . . 1 . . . . 41 A H2' . 15331 1 105 . 1 1 15 15 A H3' H 1 4.535 . . 1 . . . . 41 A H3' . 15331 1 106 . 1 1 15 15 A H8 H 1 7.671 . . 1 . . . . 41 A H8 . 15331 1 107 . 1 1 15 15 A H61 H 1 7.868 . . 1 . . . . 41 A H61 . 15331 1 108 . 1 1 15 15 A H62 H 1 6.652 . . 1 . . . . 41 A H62 . 15331 1 109 . 1 1 16 16 G H1 H 1 13.17 . . 1 . . . . 42 G H1 . 15331 1 110 . 1 1 16 16 G H1' H 1 5.538 . . 1 . . . . 42 G H1' . 15331 1 111 . 1 1 16 16 G H2' H 1 4.455 . . 1 . . . . 42 G H2' . 15331 1 112 . 1 1 16 16 G H3' H 1 4.288 . . 1 . . . . 42 G H3' . 15331 1 113 . 1 1 16 16 G H8 H 1 6.985 . . 1 . . . . 42 G H8 . 15331 1 114 . 1 1 16 16 G H21 H 1 6.127 . . 1 . . . . 42 G H21 . 15331 1 115 . 1 1 16 16 G H22 H 1 8.531 . . 1 . . . . 42 G H22 . 15331 1 116 . 1 1 17 17 G H1 H 1 13.45 . . 1 . . . . 43 G H1 . 15331 1 117 . 1 1 17 17 G H1' H 1 5.842 . . 1 . . . . 43 G H1' . 15331 1 118 . 1 1 17 17 G H2' H 1 4.054 . . 1 . . . . 43 G H2' . 15331 1 119 . 1 1 17 17 G H3' H 1 4.182 . . 1 . . . . 43 G H3' . 15331 1 120 . 1 1 17 17 G H5' H 1 3.980 . . 2 . . . . 43 G H5' . 15331 1 121 . 1 1 17 17 G H5'' H 1 4.001 . . 1 . . . . 43 G H5'' . 15331 1 122 . 1 1 17 17 G H8 H 1 7.260 . . 1 . . . . 43 G H8 . 15331 1 stop_ save_