################################### # 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 15342 _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' . . . 15342 1 6 '2D 1H-1H NOESY' . . . 15342 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 . . . . . . . 27 C H1' . 15342 1 2 . 1 1 1 1 C H2' H 1 4.474 . . . . . . . 27 C H2' . 15342 1 3 . 1 1 1 1 C H3' H 1 4.501 . . . . . . . 27 C H3' . 15342 1 4 . 1 1 1 1 C H4' H 1 4.352 . . . . . . . 27 C H4' . 15342 1 5 . 1 1 1 1 C H5 H 1 6.033 . . . . . . . 27 C H5 . 15342 1 6 . 1 1 1 1 C H5' H 1 4.076 . . . . . . . 27 C H5' . 15342 1 7 . 1 1 1 1 C H5'' H 1 4.915 . . . . . . . 27 C H5'' . 15342 1 8 . 1 1 1 1 C H6 H 1 8.147 . . . . . . . 27 C H6 . 15342 1 9 . 1 1 2 2 C H1' H 1 5.621 . . . . . . . 28 C H1' . 15342 1 10 . 1 1 2 2 C H2' H 1 4.434 . . . . . . . 28 C H2' . 15342 1 11 . 1 1 2 2 C H3' H 1 4.628 . . . . . . . 28 C H3' . 15342 1 12 . 1 1 2 2 C H4' H 1 4.442 . . . . . . . 28 C H4' . 15342 1 13 . 1 1 2 2 C H5 H 1 5.633 . . . . . . . 28 C H5 . 15342 1 14 . 1 1 2 2 C H6 H 1 8.055 . . . . . . . 28 C H6 . 15342 1 15 . 1 1 2 2 C H41 H 1 7.137 . . . . . . . 28 C H41 . 15342 1 16 . 1 1 2 2 C H42 H 1 8.794 . . . . . . . 28 C H42 . 15342 1 17 . 1 1 3 3 U H1' H 1 5.569 . . . . . . . 29 U H1' . 15342 1 18 . 1 1 3 3 U H2' H 1 4.565 . . . . . . . 29 U H2' . 15342 1 19 . 1 1 3 3 U H3 H 1 14.09 . . . . . . . 29 U H3 . 15342 1 20 . 1 1 3 3 U H3' H 1 4.463 . . . . . . . 29 U H3' . 15342 1 21 . 1 1 3 3 U H4' H 1 4.452 . . . . . . . 29 U H4' . 15342 1 22 . 1 1 3 3 U H5 H 1 5.458 . . . . . . . 29 U H5 . 15342 1 23 . 1 1 3 3 U H6 H 1 7.961 . . . . . . . 29 U H6 . 15342 1 24 . 1 1 4 4 C H1' H 1 5.535 . . . . . . . 30 C H1' . 15342 1 25 . 1 1 4 4 C H2' H 1 4.316 . . . . . . . 30 C H2' . 15342 1 26 . 1 1 4 4 C H3' H 1 4.434 . . . . . . . 30 C H3' . 15342 1 27 . 1 1 4 4 C H4' H 1 4.315 . . . . . . . 30 C H4' . 15342 1 28 . 1 1 4 4 C H5 H 1 5.662 . . . . . . . 30 C H5 . 15342 1 29 . 1 1 4 4 C H6 H 1 7.891 . . . . . . . 30 C H6 . 15342 1 30 . 1 1 4 4 C H41 H 1 7.024 . . . . . . . 30 C H41 . 15342 1 31 . 1 1 4 4 C H42 H 1 8.415 . . . . . . . 30 C H42 . 15342 1 32 . 1 1 5 5 C H1' H 1 5.392 . . . . . . . 31 C H1' . 15342 1 33 . 1 1 5 5 C H2' H 1 4.493 . . . . . . . 31 C H2' . 15342 1 34 . 1 1 5 5 C H3' H 1 4.479 . . . . . . . 31 C H3' . 15342 1 35 . 1 1 5 5 C H4' H 1 4.367 . . . . . . . 31 C H4' . 15342 1 36 . 1 1 5 5 C H5 H 1 6.475 . . . . . . . 31 C H5 . 15342 1 37 . 1 1 5 5 C H6 H 1 7.531 . . . . . . . 31 C H6 . 15342 1 38 . 1 1 5 5 C H41 H 1 6.980 . . . . . . . 31 C H41 . 15342 1 39 . 1 1 5 5 C H42 H 1 8.314 . . . . . . . 31 C H42 . 15342 1 40 . 1 1 6 6 C H1' H 1 5.645 . . . . . . . 32 C H1' . 15342 1 41 . 1 1 6 6 C H2' H 1 4.362 . . . . . . . 32 C H2' . 15342 1 42 . 1 1 6 6 C H3' H 1 4.505 . . . . . . . 32 C H3' . 15342 1 43 . 1 1 6 6 C H4' H 1 4.443 . . . . . . . 32 C H4' . 15342 1 44 . 1 1 6 6 C H5 H 1 5.697 . . . . . . . 32 C H5 . 15342 1 45 . 1 1 6 6 C H6 H 1 7.772 . . . . . . . 32 C H6 . 15342 1 46 . 1 1 7 7 U H1' H 1 5.616 . . . . . . . 33 U H1' . 15342 1 47 . 1 1 7 7 U H2' H 1 4.155 . . . . . . . 33 U H2' . 15342 1 48 . 1 1 7 7 U H3' H 1 4.579 . . . . . . . 33 U H3' . 15342 1 49 . 1 1 7 7 U H4' H 1 4.347 . . . . . . . 33 U H4' . 15342 1 50 . 1 1 7 7 U H5 H 1 5.594 . . . . . . . 33 U H5 . 15342 1 51 . 1 1 7 7 U H6 H 1 7.635 . . . . . . . 33 U H6 . 15342 1 52 . 1 1 8 8 CM0 H1' H 1 5.433 . . . . . . . 34 CM0 H1' . 15342 1 53 . 1 1 8 8 CM0 H2' H 1 4.645 . . . . . . . 34 CM0 H2' . 15342 1 54 . 1 1 8 8 CM0 H3' H 1 4.662 . . . . . . . 34 CM0 H3' . 15342 1 55 . 1 1 8 8 CM0 H4' H 1 4.226 . . . . . . . 34 CM0 H4' . 15342 1 56 . 1 1 8 8 CM0 H5' H 1 4.185 . . . . . . . 34 CM0 H5' . 15342 1 57 . 1 1 8 8 CM0 H5'' H 1 4.035 . . . . . . . 34 CM0 H5'' . 15342 1 58 . 1 1 8 8 CM0 H6 H 1 7.318 . . . . . . . 34 CM0 H6 . 15342 1 59 . 1 1 8 8 CM0 H7 H 1 4.235 . . . . . . . 34 CM0 H7 . 15342 1 60 . 1 1 8 8 CM0 H8 H 1 4.235 . . . . . . . 34 CM0 H8 . 15342 1 61 . 1 1 9 9 A H1' H 1 5.872 . . . . . . . 35 A H1' . 15342 1 62 . 1 1 9 9 A H2 H 1 7.842 . . . . . . . 35 A H2 . 15342 1 63 . 1 1 9 9 A H2' H 1 4.545 . . . . . . . 35 A H2' . 15342 1 64 . 1 1 9 9 A H3' H 1 4.381 . . . . . . . 35 A H3' . 15342 1 65 . 1 1 9 9 A H4' H 1 4.236 . . . . . . . 35 A H4' . 15342 1 66 . 1 1 9 9 A H8 H 1 8.173 . . . . . . . 35 A H8 . 15342 1 67 . 1 1 10 10 C H1' H 1 5.603 . . . . . . . 36 C H1' . 15342 1 68 . 1 1 10 10 C H2' H 1 4.425 . . . . . . . 36 C H2' . 15342 1 69 . 1 1 10 10 C H3' H 1 4.507 . . . . . . . 36 C H3' . 15342 1 70 . 1 1 10 10 C H4' H 1 4.572 . . . . . . . 36 C H4' . 15342 1 71 . 1 1 10 10 C H5 H 1 5.638 . . . . . . . 36 C H5 . 15342 1 72 . 1 1 10 10 C H6 H 1 7.524 . . . . . . . 36 C H6 . 15342 1 73 . 1 1 11 11 A H1' H 1 5.833 . . . . . . . 37 A H1' . 15342 1 74 . 1 1 11 11 A H2 H 1 7.745 . . . . . . . 37 A H2 . 15342 1 75 . 1 1 11 11 A H2' H 1 4.557 . . . . . . . 37 A H2' . 15342 1 76 . 1 1 11 11 A H3' H 1 4.516 . . . . . . . 37 A H3' . 15342 1 77 . 1 1 11 11 A H4' H 1 4.419 . . . . . . . 37 A H4' . 15342 1 78 . 1 1 11 11 A H5' H 1 4.396 . . . . . . . 37 A H5' . 15342 1 79 . 1 1 11 11 A H5'' H 1 4.222 . . . . . . . 37 A H5'' . 15342 1 80 . 1 1 11 11 A H8 H 1 8.091 . . . . . . . 37 A H8 . 15342 1 81 . 1 1 12 12 A H1' H 1 5.832 . . . . . . . 38 A H1' . 15342 1 82 . 1 1 12 12 A H2 H 1 8.015 . . . . . . . 38 A H2 . 15342 1 83 . 1 1 12 12 A H2' H 1 4.553 . . . . . . . 38 A H2' . 15342 1 84 . 1 1 12 12 A H3' H 1 4.469 . . . . . . . 38 A H3' . 15342 1 85 . 1 1 12 12 A H4' H 1 4.453 . . . . . . . 38 A H4' . 15342 1 86 . 1 1 12 12 A H8 H 1 7.773 . . . . . . . 38 A H8 . 15342 1 87 . 1 1 13 13 G H1 H 1 12.65 . . . . . . . 39 G H1 . 15342 1 88 . 1 1 13 13 G H1' H 1 5.135 . . . . . . . 39 G H1' . 15342 1 89 . 1 1 13 13 G H2' H 1 4.479 . . . . . . . 39 G H2' . 15342 1 90 . 1 1 13 13 G H3' H 1 4.651 . . . . . . . 39 G H3' . 15342 1 91 . 1 1 13 13 G H4' H 1 4.332 . . . . . . . 39 G H4' . 15342 1 92 . 1 1 13 13 G H5' H 1 4.025 . . . . . . . 39 G H5' . 15342 1 93 . 1 1 13 13 G H5'' H 1 3.998 . . . . . . . 39 G H5'' . 15342 1 94 . 1 1 13 13 G H8 H 1 6.936 . . . . . . . 39 G H8 . 15342 1 95 . 1 1 13 13 G H21 H 1 6.214 . . . . . . . 39 G H21 . 15342 1 96 . 1 1 13 13 G H22 H 1 8.318 . . . . . . . 39 G H22 . 15342 1 97 . 1 1 14 14 G H1 H 1 12.40 . . . . . . . 40 G H1 . 15342 1 98 . 1 1 14 14 G H1' H 1 5.737 . . . . . . . 40 G H1' . 15342 1 99 . 1 1 14 14 G H2' H 1 4.535 . . . . . . . 40 G H2' . 15342 1 100 . 1 1 14 14 G H3' H 1 4.369 . . . . . . . 40 G H3' . 15342 1 101 . 1 1 14 14 G H8 H 1 7.162 . . . . . . . 40 G H8 . 15342 1 102 . 1 1 14 14 G H21 H 1 5.953 . . . . . . . 40 G H21 . 15342 1 103 . 1 1 14 14 G H22 H 1 8.035 . . . . . . . 40 G H22 . 15342 1 104 . 1 1 15 15 A H1' H 1 5.951 . . . . . . . 41 A H1' . 15342 1 105 . 1 1 15 15 A H2 H 1 7.514 . . . . . . . 41 A H2 . 15342 1 106 . 1 1 15 15 A H2' H 1 4.485 . . . . . . . 41 A H2' . 15342 1 107 . 1 1 15 15 A H3' H 1 4.461 . . . . . . . 41 A H3' . 15342 1 108 . 1 1 15 15 A H8 H 1 7.683 . . . . . . . 41 A H8 . 15342 1 109 . 1 1 15 15 A H61 H 1 7.946 . . . . . . . 41 A H61 . 15342 1 110 . 1 1 15 15 A H62 H 1 6.654 . . . . . . . 41 A H62 . 15342 1 111 . 1 1 16 16 G H1 H 1 13.19 . . . . . . . 42 G H1 . 15342 1 112 . 1 1 16 16 G H1' H 1 5.535 . . . . . . . 42 G H1' . 15342 1 113 . 1 1 16 16 G H2' H 1 4.459 . . . . . . . 42 G H2' . 15342 1 114 . 1 1 16 16 G H3' H 1 4.297 . . . . . . . 42 G H3' . 15342 1 115 . 1 1 16 16 G H5' H 1 3.992 . . . . . . . 42 G H5' . 15342 1 116 . 1 1 16 16 G H5'' H 1 3.975 . . . . . . . 42 G H5'' . 15342 1 117 . 1 1 16 16 G H8 H 1 6.995 . . . . . . . 42 G H8 . 15342 1 118 . 1 1 16 16 G H21 H 1 6.153 . . . . . . . 42 G H21 . 15342 1 119 . 1 1 16 16 G H22 H 1 8.604 . . . . . . . 42 G H22 . 15342 1 120 . 1 1 17 17 G H1 H 1 13.44 . . . . . . . 43 G H1 . 15342 1 121 . 1 1 17 17 G H1' H 1 5.846 . . . . . . . 43 G H1' . 15342 1 122 . 1 1 17 17 G H2' H 1 4.022 . . . . . . . 43 G H2' . 15342 1 123 . 1 1 17 17 G H3' H 1 4.185 . . . . . . . 43 G H3' . 15342 1 124 . 1 1 17 17 G H8 H 1 7.241 . . . . . . . 43 G H8 . 15342 1 stop_ save_