################################### # 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 30262 _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 $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' . . . 30262 1 2 '2D 1H-1H TOCSY' . . . 30262 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.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 G H1' H 1 5.78306 . . . . . . . A 1 G H1' . 30262 1 2 . 1 1 1 1 G H8 H 1 8.09749 . . . . . . . A 1 G H8 . 30262 1 3 . 1 1 2 2 G H1' H 1 5.86916 . . . . . . . A 2 G H1' . 30262 1 4 . 1 1 2 2 G H2' H 1 4.91083 . . . . . . . A 2 G H2' . 30262 1 5 . 1 1 2 2 G H8 H 1 7.55435 . . . . . . . A 2 G H8 . 30262 1 6 . 1 1 3 3 A H1' H 1 5.96046 . . . . . . . A 3 A H1' . 30262 1 7 . 1 1 3 3 A H2 H 1 7.71792 . . . . . . . A 3 A H2 . 30262 1 8 . 1 1 3 3 A H8 H 1 7.75835 . . . . . . . A 3 A H8 . 30262 1 9 . 1 1 4 4 U H1' H 1 5.43714 . . . . . . . A 4 U H1' . 30262 1 10 . 1 1 4 4 U H5 H 1 4.97534 . . . . . . . A 4 U H5 . 30262 1 11 . 1 1 4 4 U H6 H 1 7.50715 . . . . . . . A 4 U H6 . 30262 1 12 . 1 1 5 5 C H1' H 1 5.50082 . . . . . . . A 5 C H1' . 30262 1 13 . 1 1 5 5 C H5 H 1 5.5282 . . . . . . . A 5 C H5 . 30262 1 14 . 1 1 5 5 C H6 H 1 7.69332 . . . . . . . A 5 C H6 . 30262 1 15 . 1 1 6 6 A H1' H 1 5.74438 . . . . . . . A 6 A H1' . 30262 1 16 . 1 1 6 6 A H2 H 1 6.85076 . . . . . . . A 6 A H2 . 30262 1 17 . 1 1 6 6 A H8 H 1 7.8475 . . . . . . . A 6 A H8 . 30262 1 18 . 1 1 7 7 A H1' H 1 5.48474 . . . . . . . A 7 A H1' . 30262 1 19 . 1 1 7 7 A H2 H 1 7.61829 . . . . . . . A 7 A H2 . 30262 1 20 . 1 1 7 7 A H8 H 1 7.40264 . . . . . . . A 7 A H8 . 30262 1 21 . 1 1 8 8 C H1' H 1 5.31679 . . . . . . . A 8 C H1' . 30262 1 22 . 1 1 8 8 C H5 H 1 5.15544 . . . . . . . A 8 C H5 . 30262 1 23 . 1 1 8 8 C H6 H 1 7.24031 . . . . . . . A 8 C H6 . 30262 1 24 . 1 1 9 9 C H1' H 1 5.57638 . . . . . . . A 9 C H1' . 30262 1 25 . 1 1 9 9 C H5 H 1 5.67266 . . . . . . . A 9 C H5 . 30262 1 26 . 1 1 9 9 C H6 H 1 7.59917 . . . . . . . A 9 C H6 . 30262 1 27 . 1 1 10 10 C H5 H 1 5.46037 . . . . . . . A 10 C H5 . 30262 1 28 . 1 1 10 10 C H6 H 1 7.60906 . . . . . . . A 10 C H6 . 30262 1 29 . 1 1 11 11 C H1' H 1 5.58128 . . . . . . . A 11 C H1' . 30262 1 30 . 1 1 11 11 C H5 H 1 5.59437 . . . . . . . A 11 C H5 . 30262 1 31 . 1 1 11 11 C H6 H 1 7.62979 . . . . . . . A 11 C H6 . 30262 1 32 . 1 1 12 12 A H1' H 1 5.88809 . . . . . . . A 12 A H1' . 30262 1 33 . 1 1 12 12 A H2 H 1 7.79286 . . . . . . . A 12 A H2 . 30262 1 34 . 1 1 12 12 A H8 H 1 8.215 . . . . . . . A 12 A H8 . 30262 1 35 . 1 1 13 13 G H1' H 1 5.68433 . . . . . . . A 13 G H1' . 30262 1 36 . 1 1 13 13 G H8 H 1 7.3128 . . . . . . . A 13 G H8 . 30262 1 37 . 1 1 14 14 G H1' H 1 5.78008 . . . . . . . A 14 G H1' . 30262 1 38 . 1 1 14 14 G H8 H 1 7.18711 . . . . . . . A 14 G H8 . 30262 1 39 . 1 1 15 15 U H1' H 1 5.6296 . . . . . . . A 15 U H1' . 30262 1 40 . 1 1 15 15 U H5 H 1 5.13142 . . . . . . . A 15 U H5 . 30262 1 41 . 1 1 15 15 U H6 H 1 7.61039 . . . . . . . A 15 U H6 . 30262 1 42 . 1 1 16 16 G H1' H 1 5.74606 . . . . . . . A 16 G H1' . 30262 1 43 . 1 1 16 16 G H8 H 1 7.69302 . . . . . . . A 16 G H8 . 30262 1 44 . 1 1 17 17 U H1' H 1 5.41042 . . . . . . . A 17 U H1' . 30262 1 45 . 1 1 17 17 U H6 H 1 7.60515 . . . . . . . A 17 U H6 . 30262 1 46 . 1 1 18 18 G H1' H 1 5.77563 . . . . . . . A 18 G H1' . 30262 1 47 . 1 1 18 18 G H8 H 1 7.677 . . . . . . . A 18 G H8 . 30262 1 48 . 1 1 19 19 G H1' H 1 5.66206 . . . . . . . A 19 G H1' . 30262 1 49 . 1 1 19 19 G H8 H 1 7.15017 . . . . . . . A 19 G H8 . 30262 1 50 . 1 1 20 20 C H1' H 1 5.40958 . . . . . . . A 20 C H1' . 30262 1 51 . 1 1 20 20 C H5 H 1 4.97534 . . . . . . . A 20 C H5 . 30262 1 52 . 1 1 20 20 C H6 H 1 7.34492 . . . . . . . A 20 C H6 . 30262 1 53 . 1 1 21 21 A H1' H 1 5.83353 . . . . . . . A 21 A H1' . 30262 1 54 . 1 1 21 21 A H2 H 1 8.1333 . . . . . . . A 21 A H2 . 30262 1 55 . 1 1 21 21 A H8 H 1 7.96549 . . . . . . . A 21 A H8 . 30262 1 56 . 1 1 22 22 C H1' H 1 5.34834 . . . . . . . A 22 C H1' . 30262 1 57 . 1 1 22 22 C H5 H 1 5.3706 . . . . . . . A 22 C H5 . 30262 1 58 . 1 1 22 22 C H6 H 1 7.38427 . . . . . . . A 22 C H6 . 30262 1 59 . 1 1 23 23 A H1' H 1 5.85468 . . . . . . . A 23 A H1' . 30262 1 60 . 1 1 23 23 A H2 H 1 7.99199 . . . . . . . A 23 A H2 . 30262 1 61 . 1 1 23 23 A H8 H 1 8.26038 . . . . . . . A 23 A H8 . 30262 1 62 . 1 1 24 24 C H1' H 1 5.30798 . . . . . . . A 24 C H1' . 30262 1 63 . 1 1 24 24 C H5 H 1 5.24151 . . . . . . . A 24 C H5 . 30262 1 64 . 1 1 24 24 C H6 H 1 7.40672 . . . . . . . A 24 C H6 . 30262 1 65 . 1 1 25 25 C H1' H 1 5.54323 . . . . . . . A 25 C H1' . 30262 1 66 . 1 1 25 25 C H5 H 1 5.58766 . . . . . . . A 25 C H5 . 30262 1 67 . 1 1 25 25 C H6 H 1 7.68191 . . . . . . . A 25 C H6 . 30262 1 68 . 1 1 26 26 A H1' H 1 5.94264 . . . . . . . A 26 A H1' . 30262 1 69 . 1 1 26 26 A H2 H 1 7.48949 . . . . . . . A 26 A H2 . 30262 1 70 . 1 1 26 26 A H8 H 1 8.20497 . . . . . . . A 26 A H8 . 30262 1 71 . 1 1 27 27 G H1' H 1 5.42267 . . . . . . . A 27 G H1' . 30262 1 72 . 1 1 27 27 G H8 H 1 7.5329 . . . . . . . A 27 G H8 . 30262 1 73 . 1 1 28 28 U H1' H 1 5.4061 . . . . . . . A 28 U H1' . 30262 1 74 . 1 1 28 28 U H5 H 1 5.30111 . . . . . . . A 28 U H5 . 30262 1 75 . 1 1 28 28 U H6 H 1 7.68944 . . . . . . . A 28 U H6 . 30262 1 76 . 1 1 29 29 C H1' H 1 5.58332 . . . . . . . A 29 C H1' . 30262 1 77 . 1 1 29 29 C H5 H 1 5.64634 . . . . . . . A 29 C H5 . 30262 1 78 . 1 1 29 29 C H6 H 1 7.87301 . . . . . . . A 29 C H6 . 30262 1 79 . 1 1 30 30 A H1' H 1 5.78565 . . . . . . . A 30 A H1' . 30262 1 80 . 1 1 30 30 A H2 H 1 7.27368 . . . . . . . A 30 A H2 . 30262 1 81 . 1 1 30 30 A H8 H 1 7.91399 . . . . . . . A 30 A H8 . 30262 1 82 . 1 1 31 31 U H1' H 1 5.23366 . . . . . . . A 31 U H1' . 30262 1 83 . 1 1 31 31 U H5 H 1 5.31822 . . . . . . . A 31 U H5 . 30262 1 84 . 1 1 31 31 U H6 H 1 7.52088 . . . . . . . A 31 U H6 . 30262 1 85 . 1 1 32 32 A H1' H 1 5.90146 . . . . . . . A 32 A H1' . 30262 1 86 . 1 1 32 32 A H2 H 1 7.39043 . . . . . . . A 32 A H2 . 30262 1 87 . 1 1 32 32 A H8 H 1 8.32022 . . . . . . . A 32 A H8 . 30262 1 88 . 1 1 33 33 C H1' H 1 5.38509 . . . . . . . A 33 C H1' . 30262 1 89 . 1 1 33 33 C H5 H 1 5.18356 . . . . . . . A 33 C H5 . 30262 1 90 . 1 1 33 33 C H6 H 1 7.47281 . . . . . . . A 33 C H6 . 30262 1 91 . 1 1 34 34 C H1' H 1 5.51706 . . . . . . . A 34 C H1' . 30262 1 92 . 1 1 34 34 C H5 H 1 5.41736 . . . . . . . A 34 C H5 . 30262 1 93 . 1 1 34 34 C H6 H 1 7.73765 . . . . . . . A 34 C H6 . 30262 1 94 . 1 1 35 35 U H1' H 1 5.72098 . . . . . . . A 35 U H1' . 30262 1 95 . 1 1 35 35 U H6 H 1 7.61799 . . . . . . . A 35 U H6 . 30262 1 96 . 1 1 36 36 U H1' H 1 5.72331 . . . . . . . A 36 U H1' . 30262 1 97 . 1 1 36 36 U H5 H 1 5.85456 . . . . . . . A 36 U H5 . 30262 1 98 . 1 1 36 36 U H6 H 1 7.90027 . . . . . . . A 36 U H6 . 30262 1 99 . 1 1 37 37 G H1' H 1 5.75339 . . . . . . . A 37 G H1' . 30262 1 100 . 1 1 37 37 G H8 H 1 7.84807 . . . . . . . A 37 G H8 . 30262 1 101 . 1 1 38 38 A H1' H 1 5.90256 . . . . . . . A 38 A H1' . 30262 1 102 . 1 1 38 38 A H2 H 1 7.66043 . . . . . . . A 38 A H2 . 30262 1 103 . 1 1 38 38 A H8 H 1 7.8063 . . . . . . . A 38 A H8 . 30262 1 104 . 1 1 39 39 U H1' H 1 5.43565 . . . . . . . A 39 U H1' . 30262 1 105 . 1 1 39 39 U H5 H 1 4.96687 . . . . . . . A 39 U H5 . 30262 1 106 . 1 1 39 39 U H6 H 1 7.57504 . . . . . . . A 39 U H6 . 30262 1 107 . 1 1 40 40 C H1' H 1 5.53757 . . . . . . . A 40 C H1' . 30262 1 108 . 1 1 40 40 C H6 H 1 7.79297 . . . . . . . A 40 C H6 . 30262 1 109 . 1 1 41 41 C H1' H 1 5.57141 . . . . . . . A 41 C H1' . 30262 1 110 . 1 1 41 41 C H6 H 1 7.60878 . . . . . . . A 41 C H6 . 30262 1 stop_ save_