################################### # 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 15362 _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' . . . 15362 1 2 '2D DQF-COSY' . . . 15362 1 4 '2D 1H-13C HSQC' . . . 15362 1 5 '2D 1H-1H NOESY' . . . 15362 1 6 '2D 1H-1H NOESY' . . . 15362 1 7 '2D 1H-31P HETCOR' . . . 15362 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 5.570 . . 1 . . . . 27 C H1' . 15362 1 2 . 1 1 1 1 C H2' H 1 4.475 . . 1 . . . . 27 C H2' . 15362 1 3 . 1 1 1 1 C H3' H 1 4.519 . . 1 . . . . 27 C H3' . 15362 1 4 . 1 1 1 1 C H4' H 1 4.363 . . 1 . . . . 27 C H4' . 15362 1 5 . 1 1 1 1 C H5 H 1 5.642 . . 1 . . . . 27 C H5 . 15362 1 6 . 1 1 1 1 C H5' H 1 4.086 . . 2 . . . . 27 C H5' . 15362 1 7 . 1 1 1 1 C H5'' H 1 3.925 . . 2 . . . . 27 C H5'' . 15362 1 8 . 1 1 1 1 C H6 H 1 8.174 . . 1 . . . . 27 C H6 . 15362 1 9 . 1 1 2 2 C H1' H 1 5.627 . . 1 . . . . 28 C H1' . 15362 1 10 . 1 1 2 2 C H2' H 1 4.421 . . 1 . . . . 28 C H2' . 15362 1 11 . 1 1 2 2 C H3' H 1 4.616 . . 1 . . . . 28 C H3' . 15362 1 12 . 1 1 2 2 C H4' H 1 4.441 . . 1 . . . . 28 C H4' . 15362 1 13 . 1 1 2 2 C H5 H 1 5.643 . . 1 . . . . 28 C H5 . 15362 1 14 . 1 1 2 2 C H6 H 1 8.060 . . 1 . . . . 28 C H6 . 15362 1 15 . 1 1 2 2 C H41 H 1 7.125 . . 1 . . . . 28 C H41 . 15362 1 16 . 1 1 2 2 C H42 H 1 8.804 . . 1 . . . . 28 C H42 . 15362 1 17 . 1 1 3 3 U H1' H 1 5.557 . . 1 . . . . 29 U H1' . 15362 1 18 . 1 1 3 3 U H2' H 1 4.579 . . 1 . . . . 29 U H2' . 15362 1 19 . 1 1 3 3 U H3 H 1 14.13 . . 1 . . . . 29 U H3 . 15362 1 20 . 1 1 3 3 U H3' H 1 4.452 . . 1 . . . . 29 U H3' . 15362 1 21 . 1 1 3 3 U H4' H 1 4.455 . . 1 . . . . 29 U H4' . 15362 1 22 . 1 1 3 3 U H5 H 1 5.661 . . 1 . . . . 29 U H5 . 15362 1 23 . 1 1 3 3 U H6 H 1 7.966 . . 1 . . . . 29 U H6 . 15362 1 24 . 1 1 4 4 C H1' H 1 5.521 . . 1 . . . . 30 C H1' . 15362 1 25 . 1 1 4 4 C H2' H 1 4.328 . . 1 . . . . 30 C H2' . 15362 1 26 . 1 1 4 4 C H3' H 1 4.442 . . 1 . . . . 30 C H3' . 15362 1 27 . 1 1 4 4 C H4' H 1 4.430 . . 1 . . . . 30 C H4' . 15362 1 28 . 1 1 4 4 C H5 H 1 5.661 . . 1 . . . . 30 C H5 . 15362 1 29 . 1 1 4 4 C H6 H 1 7.885 . . 1 . . . . 30 C H6 . 15362 1 30 . 1 1 4 4 C H41 H 1 7.054 . . 1 . . . . 30 C H41 . 15362 1 31 . 1 1 4 4 C H42 H 1 8.298 . . 1 . . . . 30 C H42 . 15362 1 32 . 1 1 5 5 C H1' H 1 5.392 . . 1 . . . . 31 C H1' . 15362 1 33 . 1 1 5 5 C H2' H 1 4.526 . . 1 . . . . 31 C H2' . 15362 1 34 . 1 1 5 5 C H3' H 1 4.347 . . 1 . . . . 31 C H3' . 15362 1 35 . 1 1 5 5 C H4' H 1 4.365 . . 1 . . . . 31 C H4' . 15362 1 36 . 1 1 5 5 C H5 H 1 5.390 . . 1 . . . . 31 C H5 . 15362 1 37 . 1 1 5 5 C H6 H 1 7.516 . . 1 . . . . 31 C H6 . 15362 1 38 . 1 1 5 5 C H41 H 1 7.054 . . 1 . . . . 31 C H41 . 15362 1 39 . 1 1 5 5 C H42 H 1 8.291 . . 1 . . . . 31 C H42 . 15362 1 40 . 1 1 6 6 C H1' H 1 5.682 . . 1 . . . . 32 C H1' . 15362 1 41 . 1 1 6 6 C H2' H 1 4.343 . . 1 . . . . 32 C H2' . 15362 1 42 . 1 1 6 6 C H3' H 1 4.519 . . 1 . . . . 32 C H3' . 15362 1 43 . 1 1 6 6 C H4' H 1 4.485 . . 1 . . . . 32 C H4' . 15362 1 44 . 1 1 6 6 C H5 H 1 5.714 . . 1 . . . . 32 C H5 . 15362 1 45 . 1 1 6 6 C H6 H 1 7.782 . . 1 . . . . 32 C H6 . 15362 1 46 . 1 1 7 7 U H1' H 1 5.603 . . 1 . . . . 33 U H1' . 15362 1 47 . 1 1 7 7 U H2' H 1 4.117 . . 1 . . . . 33 U H2' . 15362 1 48 . 1 1 7 7 U H3' H 1 4.496 . . 1 . . . . 33 U H3' . 15362 1 49 . 1 1 7 7 U H4' H 1 4.372 . . 1 . . . . 33 U H4' . 15362 1 50 . 1 1 7 7 U H5 H 1 5.614 . . 1 . . . . 33 U H5 . 15362 1 51 . 1 1 7 7 U H6 H 1 7.581 . . 1 . . . . 33 U H6 . 15362 1 52 . 1 1 8 8 U H1' H 1 5.385 . . 1 . . . . 34 U H1' . 15362 1 53 . 1 1 8 8 U H2' H 1 4.196 . . 1 . . . . 34 U H2' . 15362 1 54 . 1 1 8 8 U H3' H 1 4.464 . . 1 . . . . 34 U H3' . 15362 1 55 . 1 1 8 8 U H4' H 1 4.221 . . 1 . . . . 34 U H4' . 15362 1 56 . 1 1 8 8 U H5 H 1 5.585 . . 1 . . . . 34 U H5 . 15362 1 57 . 1 1 8 8 U H5' H 1 4.147 . . 2 . . . . 34 U H5' . 15362 1 58 . 1 1 8 8 U H5'' H 1 4.393 . . 2 . . . . 34 U H5'' . 15362 1 59 . 1 1 8 8 U H6 H 1 7.729 . . 1 . . . . 34 U H6 . 15362 1 60 . 1 1 9 9 A H1' H 1 5.895 . . 1 . . . . 35 A H1' . 15362 1 61 . 1 1 9 9 A H2 H 1 7.952 . . 1 . . . . 35 A H2 . 15362 1 62 . 1 1 9 9 A H2' H 1 4.524 . . 1 . . . . 35 A H2' . 15362 1 63 . 1 1 9 9 A H3' H 1 4.881 . . 1 . . . . 35 A H3' . 15362 1 64 . 1 1 9 9 A H4' H 1 4.326 . . 1 . . . . 35 A H4' . 15362 1 65 . 1 1 9 9 A H8 H 1 8.219 . . 1 . . . . 35 A H8 . 15362 1 66 . 1 1 10 10 C H1' H 1 5.427 . . 1 . . . . 36 C H1' . 15362 1 67 . 1 1 10 10 C H2' H 1 4.442 . . 1 . . . . 36 C H2' . 15362 1 68 . 1 1 10 10 C H3' H 1 4.374 . . 1 . . . . 36 C H3' . 15362 1 69 . 1 1 10 10 C H4' H 1 4.533 . . 1 . . . . 36 C H4' . 15362 1 70 . 1 1 10 10 C H5 H 1 5.531 . . 1 . . . . 36 C H5 . 15362 1 71 . 1 1 10 10 C H6 H 1 7.326 . . 1 . . . . 36 C H6 . 15362 1 72 . 1 1 11 11 6MZ H1' H 1 5.763 . . 1 . . . . 37 6MZ H1' . 15362 1 73 . 1 1 11 11 6MZ H2 H 1 7.729 . . 1 . . . . 37 6MZ H2 . 15362 1 74 . 1 1 11 11 6MZ H2' H 1 4.455 . . 1 . . . . 37 6MZ H2' . 15362 1 75 . 1 1 11 11 6MZ H3' H 1 4.348 . . 1 . . . . 37 6MZ H3' . 15362 1 76 . 1 1 11 11 6MZ H4' H 1 4.493 . . 1 . . . . 37 6MZ H4' . 15362 1 77 . 1 1 11 11 6MZ H8 H 1 7.961 . . 1 . . . . 37 6MZ H8 . 15362 1 78 . 1 1 11 11 6MZ H71 H 1 2.534 . . 2 . . . . 37 6MZ Me . 15362 1 79 . 1 1 11 11 6MZ H72 H 1 2.534 . . 2 . . . . 37 6MZ Me . 15362 1 80 . 1 1 11 11 6MZ H73 H 1 2.534 . . 2 . . . . 37 6MZ Me . 15362 1 81 . 1 1 12 12 A H1' H 1 5.605 . . 1 . . . . 38 A H1' . 15362 1 82 . 1 1 12 12 A H2 H 1 7.981 . . 1 . . . . 38 A H2 . 15362 1 83 . 1 1 12 12 A H2' H 1 4.598 . . 1 . . . . 38 A H2' . 15362 1 84 . 1 1 12 12 A H3' H 1 4.376 . . 1 . . . . 38 A H3' . 15362 1 85 . 1 1 12 12 A H4' H 1 4.327 . . 1 . . . . 38 A H4' . 15362 1 86 . 1 1 12 12 A H8 H 1 7.983 . . 1 . . . . 38 A H8 . 15362 1 87 . 1 1 13 13 G H1 H 1 12.67 . . 1 . . . . 39 G H1 . 15362 1 88 . 1 1 13 13 G H1' H 1 4.956 . . 1 . . . . 39 G H1' . 15362 1 89 . 1 1 13 13 G H2' H 1 4.462 . . 1 . . . . 39 G H2' . 15362 1 90 . 1 1 13 13 G H3' H 1 4.332 . . 1 . . . . 39 G H3' . 15362 1 91 . 1 1 13 13 G H8 H 1 6.881 . . 1 . . . . 39 G H8 . 15362 1 92 . 1 1 13 13 G H21 H 1 6.225 . . 1 . . . . 39 G H21 . 15362 1 93 . 1 1 13 13 G H22 H 1 8.294 . . 1 . . . . 39 G H22 . 15362 1 94 . 1 1 14 14 G H1 H 1 12.48 . . 1 . . . . 40 G H1 . 15362 1 95 . 1 1 14 14 G H1' H 1 5.745 . . 1 . . . . 40 G H1' . 15362 1 96 . 1 1 14 14 G H2' H 1 4.533 . . 1 . . . . 40 G H2' . 15362 1 97 . 1 1 14 14 G H3' H 1 4.561 . . 1 . . . . 40 G H3' . 15362 1 98 . 1 1 14 14 G H8 H 1 7.173 . . 1 . . . . 40 G H8 . 15362 1 99 . 1 1 14 14 G H21 H 1 5.982 . . 1 . . . . 40 G H21 . 15362 1 100 . 1 1 14 14 G H22 H 1 8.053 . . 1 . . . . 40 G H22 . 15362 1 101 . 1 1 15 15 A H1' H 1 5.944 . . 1 . . . . 41 A H1' . 15362 1 102 . 1 1 15 15 A H2 H 1 7.504 . . 1 . . . . 41 A H2 . 15362 1 103 . 1 1 15 15 A H2' H 1 4.557 . . 1 . . . . 41 A H2' . 15362 1 104 . 1 1 15 15 A H3' H 1 4.532 . . 1 . . . . 41 A H3' . 15362 1 105 . 1 1 15 15 A H5' H 1 3.983 . . 2 . . . . 41 A H5' . 15362 1 106 . 1 1 15 15 A H8 H 1 7.672 . . 1 . . . . 41 A H8 . 15362 1 107 . 1 1 15 15 A H61 H 1 7.966 . . 1 . . . . 41 A H61 . 15362 1 108 . 1 1 15 15 A H62 H 1 6.645 . . 1 . . . . 41 A H62 . 15362 1 109 . 1 1 16 16 G H1 H 1 13.22 . . 1 . . . . 42 G H1 . 15362 1 110 . 1 1 16 16 G H1' H 1 5.568 . . 1 . . . . 42 G H1' . 15362 1 111 . 1 1 16 16 G H2' H 1 4.472 . . 1 . . . . 42 G H2' . 15362 1 112 . 1 1 16 16 G H3' H 1 4.291 . . 1 . . . . 42 G H3' . 15362 1 113 . 1 1 16 16 G H8 H 1 6.997 . . 1 . . . . 42 G H8 . 15362 1 114 . 1 1 16 16 G H21 H 1 6.155 . . 1 . . . . 42 G H21 . 15362 1 115 . 1 1 16 16 G H22 H 1 8.583 . . 1 . . . . 42 G H22 . 15362 1 116 . 1 1 17 17 G H1 H 1 13.46 . . 1 . . . . 43 G H1 . 15362 1 117 . 1 1 17 17 G H1' H 1 5.856 . . 1 . . . . 43 G H1' . 15362 1 118 . 1 1 17 17 G H2' H 1 4.021 . . 1 . . . . 43 G H2' . 15362 1 119 . 1 1 17 17 G H3' H 1 4.189 . . 1 . . . . 43 G H3' . 15362 1 120 . 1 1 17 17 G H8 H 1 7.253 . . 1 . . . . 43 G H8 . 15362 1 stop_ save_