################################### # 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 30797 _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 TOCSY' . . . 30797 1 2 '2D 1H-1H NOESY' . . . 30797 1 3 '2D 1H-1H NOESY' . . . 30797 1 4 '2D 1H-1H TOCSY' . . . 30797 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 5 5 U H1' H 1 5.742 0.00 . . . . . . A 5 U H1' . 30797 1 2 . 1 . 1 5 5 U H5 H 1 5.626 0.00 . . . . . . A 5 U H5 . 30797 1 3 . 1 . 1 5 5 U H6 H 1 7.762 0.00 . . . . . . A 5 U H6 . 30797 1 4 . 1 . 1 5 5 U HO2' H 1 4.375 0.00 . . . . . . A 5 U HO2' . 30797 1 5 . 1 . 1 6 6 G H1' H 1 5.749 0.00 . . . . . . A 6 G H1' . 30797 1 6 . 1 . 1 6 6 G H8 H 1 8.022 0.00 . . . . . . A 6 G H8 . 30797 1 7 . 1 . 1 6 6 G HO2' H 1 4.912 0.00 . . . . . . A 6 G HO2' . 30797 1 8 . 1 . 1 7 7 G H1' H 1 5.829 0.00 . . . . . . A 7 G H1' . 30797 1 9 . 1 . 1 7 7 G H8 H 1 7.523 0.00 . . . . . . A 7 G H8 . 30797 1 10 . 1 . 1 7 7 G HO2' H 1 4.571 0.00 . . . . . . A 7 G HO2' . 30797 1 11 . 1 . 1 8 8 U H1' H 1 5.548 0.00 . . . . . . A 8 U H1' . 30797 1 12 . 1 . 1 8 8 U H5 H 1 5.100 0.00 . . . . . . A 8 U H5 . 30797 1 13 . 1 . 1 8 8 U H6 H 1 7.744 0.00 . . . . . . A 8 U H6 . 30797 1 14 . 1 . 1 8 8 U HO2' H 1 4.495 0.00 . . . . . . A 8 U HO2' . 30797 1 15 . 1 . 1 9 9 U H1' H 1 5.579 0.00 . . . . . . A 9 U H1' . 30797 1 16 . 1 . 1 9 9 U H5 H 1 5.599 0.00 . . . . . . A 9 U H5 . 30797 1 17 . 1 . 1 9 9 U H6 H 1 7.926 0.00 . . . . . . A 9 U H6 . 30797 1 18 . 1 . 1 9 9 U HO2' H 1 4.467 0.00 . . . . . . A 9 U HO2' . 30797 1 19 . 1 . 1 10 10 A H1' H 1 5.968 0.00 . . . . . . A 10 A H1' . 30797 1 20 . 1 . 1 10 10 A H8 H 1 8.125 0.00 . . . . . . A 10 A H8 . 30797 1 21 . 1 . 1 10 10 A HO2' H 1 4.680 0.00 . . . . . . A 10 A HO2' . 30797 1 22 . 1 . 1 11 11 G H1' H 1 5.410 0.00 . . . . . . A 11 G H1' . 30797 1 23 . 1 . 1 11 11 G H8 H 1 6.980 0.00 . . . . . . A 11 G H8 . 30797 1 24 . 1 . 1 11 11 G HO2' H 1 4.485 0.00 . . . . . . A 11 G HO2' . 30797 1 25 . 1 . 1 12 12 U H1' H 1 5.344 0.00 . . . . . . A 12 U H1' . 30797 1 26 . 1 . 1 12 12 U H3' H 1 4.378 0.00 . . . . . . A 12 U H3' . 30797 1 27 . 1 . 1 12 12 U H4' H 1 4.483 0.00 . . . . . . A 12 U H4' . 30797 1 28 . 1 . 1 12 12 U H5 H 1 5.191 0.00 . . . . . . A 12 U H5 . 30797 1 29 . 1 . 1 12 12 U H6 H 1 7.503 0.00 . . . . . . A 12 U H6 . 30797 1 30 . 1 . 1 12 12 U HO2' H 1 4.263 0.00 . . . . . . A 12 U HO2' . 30797 1 31 . 1 . 1 13 13 C H1' H 1 5.461 0.00 . . . . . . A 13 C H1' . 30797 1 32 . 1 . 1 13 13 C H5 H 1 5.635 0.00 . . . . . . A 13 C H5 . 30797 1 33 . 1 . 1 13 13 C H6 H 1 7.991 0.00 . . . . . . A 13 C H6 . 30797 1 34 . 1 . 1 13 13 C HO2' H 1 4.264 0.00 . . . . . . A 13 C HO2' . 30797 1 35 . 1 . 1 14 14 U H1' H 1 5.509 0.00 . . . . . . A 14 U H1' . 30797 1 36 . 1 . 1 14 14 U H5 H 1 5.546 0.00 . . . . . . A 14 U H5 . 30797 1 37 . 1 . 1 14 14 U H6 H 1 8.003 0.00 . . . . . . A 14 U H6 . 30797 1 38 . 1 . 1 14 14 U HO2' H 1 4.537 0.00 . . . . . . A 14 U HO2' . 30797 1 39 . 1 . 1 15 15 A H1' H 1 6.031 0.00 . . . . . . A 15 A H1' . 30797 1 40 . 1 . 1 15 15 A H8 H 1 8.189 0.00 . . . . . . A 15 A H8 . 30797 1 41 . 1 . 1 15 15 A HO2' H 1 4.466 0.00 . . . . . . A 15 A HO2' . 30797 1 42 . 1 . 1 16 16 C H1' H 1 5.388 0.00 . . . . . . A 16 C H1' . 30797 1 43 . 1 . 1 16 16 C H5 H 1 5.183 0.00 . . . . . . A 16 C H5 . 30797 1 44 . 1 . 1 16 16 C H6 H 1 7.482 0.00 . . . . . . A 16 C H6 . 30797 1 45 . 1 . 1 16 16 C HO2' H 1 4.358 0.00 . . . . . . A 16 C HO2' . 30797 1 46 . 1 . 1 17 17 G H1' H 1 5.699 0.00 . . . . . . A 17 G H1' . 30797 1 47 . 1 . 1 17 17 G H8 H 1 7.475 0.00 . . . . . . A 17 G H8 . 30797 1 48 . 1 . 1 17 17 G HO2' H 1 4.477 0.00 . . . . . . A 17 G HO2' . 30797 1 49 . 1 . 1 18 18 U H1' H 1 5.561 0.00 . . . . . . A 18 U H1' . 30797 1 50 . 1 . 1 18 18 U H3' H 1 4.316 0.00 . . . . . . A 18 U H3' . 30797 1 51 . 1 . 1 18 18 U H5 H 1 5.033 0.00 . . . . . . A 18 U H5 . 30797 1 52 . 1 . 1 18 18 U H6 H 1 7.556 0.00 . . . . . . A 18 U H6 . 30797 1 53 . 1 . 1 18 18 U HO2' H 1 4.512 0.00 . . . . . . A 18 U HO2' . 30797 1 54 . 1 . 1 19 19 U H1' H 1 5.376 0.00 . . . . . . A 19 U H1' . 30797 1 55 . 1 . 1 19 19 U H3' H 1 4.511 0.00 . . . . . . A 19 U H3' . 30797 1 56 . 1 . 1 19 19 U H4' H 1 4.405 0.00 . . . . . . A 19 U H4' . 30797 1 57 . 1 . 1 19 19 U H5 H 1 5.785 0.00 . . . . . . A 19 U H5 . 30797 1 58 . 1 . 1 19 19 U H5' H 1 4.484 0.00 . . . . . . A 19 U H5' . 30797 1 59 . 1 . 1 19 19 U H6 H 1 7.770 0.00 . . . . . . A 19 U H6 . 30797 1 60 . 1 . 1 19 19 U HO2' H 1 3.781 0.00 . . . . . . A 19 U HO2' . 30797 1 61 . 1 . 1 20 20 U H1' H 1 6.086 0.00 . . . . . . A 20 U H1' . 30797 1 62 . 1 . 1 20 20 U H3' H 1 4.016 0.00 . . . . . . A 20 U H3' . 30797 1 63 . 1 . 1 20 20 U H4' H 1 4.475 0.00 . . . . . . A 20 U H4' . 30797 1 64 . 1 . 1 20 20 U H5 H 1 5.865 0.00 . . . . . . A 20 U H5 . 30797 1 65 . 1 . 1 20 20 U H6 H 1 8.015 0.00 . . . . . . A 20 U H6 . 30797 1 66 . 1 . 1 20 20 U HO2' H 1 4.681 0.00 . . . . . . A 20 U HO2' . 30797 1 67 . 1 . 1 21 21 C H1' H 1 5.904 0.00 . . . . . . A 21 C H1' . 30797 1 68 . 1 . 1 21 21 C H3' H 1 4.379 0.00 . . . . . . A 21 C H3' . 30797 1 69 . 1 . 1 21 21 C H4' H 1 3.724 0.00 . . . . . . A 21 C H4' . 30797 1 70 . 1 . 1 21 21 C H5 H 1 6.124 0.00 . . . . . . A 21 C H5 . 30797 1 71 . 1 . 1 21 21 C H6 H 1 7.667 0.00 . . . . . . A 21 C H6 . 30797 1 72 . 1 . 1 21 21 C HO2' H 1 4.082 0.00 . . . . . . A 21 C HO2' . 30797 1 73 . 1 . 1 22 22 G H1' H 1 5.939 0.00 . . . . . . A 22 G H1' . 30797 1 74 . 1 . 1 22 22 G H3' H 1 5.611 0.00 . . . . . . A 22 G H3' . 30797 1 75 . 1 . 1 22 22 G H4' H 1 4.399 0.00 . . . . . . A 22 G H4' . 30797 1 76 . 1 . 1 22 22 G H8 H 1 7.848 0.00 . . . . . . A 22 G H8 . 30797 1 77 . 1 . 1 22 22 G HO2' H 1 4.862 0.00 . . . . . . A 22 G HO2' . 30797 1 78 . 1 . 1 23 23 A H8 H 1 8.561 0.00 . . . . . . A 23 A H8 . 30797 1 79 . 1 . 1 23 23 A HO2' H 1 4.510 0.00 . . . . . . A 23 A HO2' . 30797 1 80 . 1 . 1 24 24 C H1' H 1 5.411 0.00 . . . . . . A 24 C H1' . 30797 1 81 . 1 . 1 24 24 C H5 H 1 5.187 0.00 . . . . . . A 24 C H5 . 30797 1 82 . 1 . 1 24 24 C H6 H 1 7.350 0.00 . . . . . . A 24 C H6 . 30797 1 83 . 1 . 1 24 24 C HO2' H 1 4.497 0.00 . . . . . . A 24 C HO2' . 30797 1 84 . 1 . 1 25 25 G H1' H 1 5.731 0.00 . . . . . . A 25 G H1' . 30797 1 85 . 1 . 1 25 25 G H8 H 1 7.520 0.00 . . . . . . A 25 G H8 . 30797 1 86 . 1 . 1 25 25 G HO2' H 1 4.516 0.00 . . . . . . A 25 G HO2' . 30797 1 87 . 1 . 1 26 26 U H1' H 1 5.478 0.00 . . . . . . A 26 U H1' . 30797 1 88 . 1 . 1 26 26 U H5 H 1 5.107 0.00 . . . . . . A 26 U H5 . 30797 1 89 . 1 . 1 26 26 U H6 H 1 7.689 0.00 . . . . . . A 26 U H6 . 30797 1 90 . 1 . 1 26 26 U HO2' H 1 4.608 0.00 . . . . . . A 26 U HO2' . 30797 1 91 . 1 . 1 27 27 A H1' H 1 5.907 0.00 . . . . . . A 27 A H1' . 30797 1 92 . 1 . 1 27 27 A H8 H 1 8.019 0.00 . . . . . . A 27 A H8 . 30797 1 93 . 1 . 1 27 27 A HO2' H 1 4.534 0.00 . . . . . . A 27 A HO2' . 30797 1 94 . 1 . 1 28 28 G H1' H 1 5.692 0.00 . . . . . . A 28 G H1' . 30797 1 95 . 1 . 1 28 28 G H8 H 1 7.288 0.00 . . . . . . A 28 G H8 . 30797 1 96 . 1 . 1 28 28 G HO2' H 1 4.279 0.00 . . . . . . A 28 G HO2' . 30797 1 97 . 1 . 1 29 29 U H1' H 1 5.903 0.00 . . . . . . A 29 U H1' . 30797 1 98 . 1 . 1 29 29 U H5 H 1 5.843 0.00 . . . . . . A 29 U H5 . 30797 1 99 . 1 . 1 29 29 U H6 H 1 7.863 0.00 . . . . . . A 29 U H6 . 30797 1 100 . 1 . 1 29 29 U HO2' H 1 4.381 0.00 . . . . . . A 29 U HO2' . 30797 1 101 . 1 . 1 30 30 U H1' H 1 5.605 0.00 . . . . . . A 30 U H1' . 30797 1 102 . 1 . 1 30 30 U H3' H 1 4.449 0.00 . . . . . . A 30 U H3' . 30797 1 103 . 1 . 1 30 30 U H5 H 1 5.302 0.00 . . . . . . A 30 U H5 . 30797 1 104 . 1 . 1 30 30 U H6 H 1 7.851 0.00 . . . . . . A 30 U H6 . 30797 1 105 . 1 . 1 30 30 U HO2' H 1 4.519 0.00 . . . . . . A 30 U HO2' . 30797 1 106 . 1 . 1 31 31 C H1' H 1 5.668 0.00 . . . . . . A 31 C H1' . 30797 1 107 . 1 . 1 31 31 C H5 H 1 5.857 0.00 . . . . . . A 31 C H5 . 30797 1 108 . 1 . 1 31 31 C H6 H 1 7.973 0.00 . . . . . . A 31 C H6 . 30797 1 109 . 1 . 1 31 31 C HO2' H 1 4.424 0.00 . . . . . . A 31 C HO2' . 30797 1 110 . 1 . 1 32 32 U H1' H 1 5.523 0.00 . . . . . . A 32 U H1' . 30797 1 111 . 1 . 1 32 32 U H5 H 1 5.514 0.00 . . . . . . A 32 U H5 . 30797 1 112 . 1 . 1 32 32 U H6 H 1 7.806 0.00 . . . . . . A 32 U H6 . 30797 1 113 . 1 . 1 32 32 U HO2' H 1 4.633 0.00 . . . . . . A 32 U HO2' . 30797 1 114 . 1 . 1 33 33 A H1' H 1 5.929 0.00 . . . . . . A 33 A H1' . 30797 1 115 . 1 . 1 33 33 A H8 H 1 8.209 0.00 . . . . . . A 33 A H8 . 30797 1 116 . 1 . 1 33 33 A HO2' H 1 4.532 0.00 . . . . . . A 33 A HO2' . 30797 1 117 . 1 . 1 34 34 A H1' H 1 5.863 0.00 . . . . . . A 34 A H1' . 30797 1 118 . 1 . 1 34 34 A H8 H 1 7.897 0.00 . . . . . . A 34 A H8 . 30797 1 119 . 1 . 1 34 34 A HO2' H 1 4.430 0.00 . . . . . . A 34 A HO2' . 30797 1 120 . 1 . 1 35 35 C H1' H 1 5.337 0.01 . . . . . . A 35 C H1' . 30797 1 121 . 1 . 1 35 35 C H5 H 1 5.139 0.00 . . . . . . A 35 C H5 . 30797 1 122 . 1 . 1 35 35 C H6 H 1 7.436 0.00 . . . . . . A 35 C H6 . 30797 1 123 . 1 . 1 35 35 C HO2' H 1 4.060 0.01 . . . . . . A 35 C HO2' . 30797 1 124 . 1 . 1 36 36 C H1' H 1 5.763 0.00 . . . . . . A 36 C H1' . 30797 1 125 . 1 . 1 36 36 C H5 H 1 5.445 0.00 . . . . . . A 36 C H5 . 30797 1 126 . 1 . 1 36 36 C H6 H 1 7.619 0.00 . . . . . . A 36 C H6 . 30797 1 stop_ save_