################################### # 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 25506 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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-13C HSQC' . . . 25506 1 2 '2D 1H-1H TOCSY' . . . 25506 1 3 '2D 1H-1H NOESY' . . . 25506 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 SDPhe HA H 1 4.636 0.01 . . . . . . 1 SDPhe HA . 25506 1 2 . 1 1 1 1 SDPhe HB2 H 1 3.154 0.01 . . . . . . 1 SDPhe HB2 . 25506 1 3 . 1 1 1 1 SDPhe HB3 H 1 3.563 0.01 . . . . . . 1 SDPhe HB3 . 25506 1 4 . 1 1 1 1 SDPhe HD1 H 1 7.380 0.01 . . . . . . 1 SDPhe HD1 . 25506 1 5 . 1 1 1 1 SDPhe HD2 H 1 7.380 0.01 . . . . . . 1 SDPhe HD2 . 25506 1 6 . 1 1 1 1 SDPhe HE1 H 1 7.374 0.01 . . . . . . 1 SDPhe HE1 . 25506 1 7 . 1 1 1 1 SDPhe HE2 H 1 7.374 0.01 . . . . . . 1 SDPhe HE2 . 25506 1 8 . 1 1 1 1 SDPhe HZ H 1 7.316 0.01 . . . . . . 1 SDPhe HZ . 25506 1 9 . 1 1 1 1 SDPhe CA C 13 52.284 0.10 . . . . . . 1 SDPhe CA . 25506 1 10 . 1 1 1 1 SDPhe CB C 13 37.206 0.10 . . . . . . 1 SDPhe CB . 25506 1 11 . 1 1 1 1 SDPhe CD1 C 13 124.333 0.10 . . . . . . 1 SDPhe CD1 . 25506 1 12 . 1 1 1 1 SDPhe CD2 C 13 124.333 0.10 . . . . . . 1 SDPhe CD2 . 25506 1 13 . 1 1 1 1 SDPhe CE1 C 13 125.420 0.10 . . . . . . 1 SDPhe CE1 . 25506 1 14 . 1 1 1 1 SDPhe CE2 C 13 125.420 0.10 . . . . . . 1 SDPhe CE2 . 25506 1 15 . 1 1 1 1 SDPhe CZ C 13 122.645 0.10 . . . . . . 1 SDPhe CZ . 25506 1 16 . 1 1 2 2 CYS HA H 1 5.413 0.01 . . . . . . 2 C HA . 25506 1 17 . 1 1 2 2 CYS HB2 H 1 3.345 0.01 . . . . . . 2 C HB2 . 25506 1 18 . 1 1 2 2 CYS HB3 H 1 3.387 0.01 . . . . . . 2 C HB3 . 25506 1 19 . 1 1 2 2 CYS CA C 13 62.543 0.10 . . . . . . 2 C CA . 25506 1 20 . 1 1 2 2 CYS CB C 13 39.723 0.10 . . . . . . 2 C CB . 25506 1 21 . 1 1 3 3 TYR H H 1 7.919 0.01 . . . . . . 3 Y HN . 25506 1 22 . 1 1 3 3 TYR HA H 1 4.307 0.01 . . . . . . 3 Y HA . 25506 1 23 . 1 1 3 3 TYR HB2 H 1 2.960 0.01 . . . . . . 3 Y HB2 . 25506 1 24 . 1 1 3 3 TYR HB3 H 1 3.050 0.01 . . . . . . 3 Y HB3 . 25506 1 25 . 1 1 3 3 TYR HD1 H 1 7.200 0.01 . . . . . . 3 Y HD . 25506 1 26 . 1 1 3 3 TYR HD2 H 1 7.200 0.01 . . . . . . 3 Y HD . 25506 1 27 . 1 1 3 3 TYR HE1 H 1 6.938 0.01 . . . . . . 3 Y HE . 25506 1 28 . 1 1 3 3 TYR HE2 H 1 6.938 0.01 . . . . . . 3 Y HE . 25506 1 29 . 1 1 3 3 TYR CA C 13 52.148 0.10 . . . . . . 3 Y CA . 25506 1 30 . 1 1 3 3 TYR CB C 13 31.221 0.10 . . . . . . 3 Y CB . 25506 1 31 . 1 1 3 3 TYR CD1 C 13 126.554 0.10 . . . . . . 3 Y CD . 25506 1 32 . 1 1 3 3 TYR CD2 C 13 126.554 0.10 . . . . . . 3 Y CD . 25506 1 33 . 1 1 3 3 TYR CE1 C 13 111.545 0.10 . . . . . . 3 Y CE . 25506 1 34 . 1 1 3 3 TYR CE2 C 13 111.545 0.10 . . . . . . 3 Y CE . 25506 1 35 . 1 1 4 4 DTR H H 1 7.708 0.01 . . . . . . 4 W HN . 25506 1 36 . 1 1 4 4 DTR HA H 1 4.609 0.01 . . . . . . 4 W HA . 25506 1 37 . 1 1 4 4 DTR HB2 H 1 3.076 0.01 . . . . . . 4 W HB2 . 25506 1 38 . 1 1 4 4 DTR HB3 H 1 3.192 0.01 . . . . . . 4 W HB3 . 25506 1 39 . 1 1 4 4 DTR HD1 H 1 7.006 0.01 . . . . . . 4 W HD1 . 25506 1 40 . 1 1 4 4 DTR HE1 H 1 10.131 0.01 . . . . . . 4 W HE1 . 25506 1 41 . 1 1 4 4 DTR HE3 H 1 7.411 0.01 . . . . . . 4 W HE3 . 25506 1 42 . 1 1 4 4 DTR HZ2 H 1 7.532 0.01 . . . . . . 4 W HZ2 . 25506 1 43 . 1 1 4 4 DTR HZ3 H 1 7.173 0.01 . . . . . . 4 W HZ3 . 25506 1 44 . 1 1 4 4 DTR HH2 H 1 7.282 0.01 . . . . . . 4 W HH2 . 25506 1 45 . 1 1 4 4 DTR CA C 13 49.841 0.10 . . . . . . 4 W CA . 25506 1 46 . 1 1 4 4 DTR CB C 13 21.452 0.10 . . . . . . 4 W CB . 25506 1 47 . 1 1 4 4 DTR CD1 C 13 120.376 0.10 . . . . . . 4 W CD1 . 25506 1 48 . 1 1 4 4 DTR CE3 C 13 114.217 0.10 . . . . . . 4 W CE3 . 25506 1 49 . 1 1 4 4 DTR CZ2 C 13 107.7 0.10 . . . . . . 4 W CZ2 . 25506 1 50 . 1 1 4 4 DTR CZ3 C 13 115.234 0.10 . . . . . . 4 W CZ3 . 25506 1 51 . 1 1 4 4 DTR CH2 C 13 117.760 0.10 . . . . . . 4 W CH2 . 25506 1 52 . 1 1 5 5 LYS H H 1 8.076 0.01 . . . . . . 5 K HN . 25506 1 53 . 1 1 5 5 LYS HA H 1 4.145 0.01 . . . . . . 5 K HA . 25506 1 54 . 1 1 5 5 LYS HB2 H 1 1.608 0.01 . . . . . . 5 K HB2 . 25506 1 55 . 1 1 5 5 LYS HB3 H 1 1.874 0.01 . . . . . . 5 K HB3 . 25506 1 56 . 1 1 5 5 LYS HD2 H 1 1.552 0.01 . . . . . . 5 K HD . 25506 1 57 . 1 1 5 5 LYS HD3 H 1 1.552 0.01 . . . . . . 5 K HD . 25506 1 58 . 1 1 5 5 LYS HE2 H 1 2.849 0.01 . . . . . . 5 K HE . 25506 1 59 . 1 1 5 5 LYS HE3 H 1 2.849 0.01 . . . . . . 5 K HE . 25506 1 60 . 1 1 5 5 LYS HZ1 H 1 7.468 0.01 . . . . . . 5 K HZ . 25506 1 61 . 1 1 5 5 LYS HZ2 H 1 7.468 0.01 . . . . . . 5 K HZ . 25506 1 62 . 1 1 5 5 LYS HZ3 H 1 7.468 0.01 . . . . . . 5 K HZ . 25506 1 63 . 1 1 5 5 LYS CA C 13 48.960 0.10 . . . . . . 5 K CA . 25506 1 64 . 1 1 5 5 LYS CB C 13 24.075 0.10 . . . . . . 5 K CB . 25506 1 65 . 1 1 5 5 LYS CD C 13 21.656 0.10 . . . . . . 5 K CD . 25506 1 66 . 1 1 5 5 LYS CE C 13 34.718 0.10 . . . . . . 5 K CE . 25506 1 67 . 1 1 6 6 THR H H 1 7.253 0.01 . . . . . . 6 T HN . 25506 1 68 . 1 1 6 6 THR HA H 1 4.266 0.01 . . . . . . 6 T HA . 25506 1 69 . 1 1 6 6 THR HB H 1 4.360 0.01 . . . . . . 6 T HB . 25506 1 70 . 1 1 6 6 THR HG21 H 1 1.280 0.01 . . . . . . 6 T HG2 . 25506 1 71 . 1 1 6 6 THR HG22 H 1 1.280 0.01 . . . . . . 6 T HG2 . 25506 1 72 . 1 1 6 6 THR HG23 H 1 1.280 0.01 . . . . . . 6 T HG2 . 25506 1 73 . 1 1 6 6 THR CA C 13 55.317 0.10 . . . . . . 6 T CA . 25506 1 74 . 1 1 6 6 THR CB C 13 62.350 0.10 . . . . . . 6 T CB . 25506 1 75 . 1 1 6 6 THR CG2 C 13 14.660 0.10 . . . . . . 6 T CG . 25506 1 76 . 1 1 7 7 CYS H H 1 7.976 0.01 . . . . . . 7 C HN . 25506 1 77 . 1 1 7 7 CYS HA H 1 5.340 0.01 . . . . . . 7 C HA . 25506 1 78 . 1 1 7 7 CYS HB2 H 1 4.195 0.01 . . . . . . 7 C HB2 . 25506 1 79 . 1 1 7 7 CYS HB3 H 1 4.376 0.01 . . . . . . 7 C HB3 . 25506 1 80 . 1 1 7 7 CYS CB C 13 30.433 0.10 . . . . . . 7 C CB . 25506 1 81 . 1 1 8 8 THR H H 1 7.413 0.01 . . . . . . 8 T HN . 25506 1 82 . 1 1 8 8 THR HA H 1 4.282 0.01 . . . . . . 8 T HA . 25506 1 83 . 1 1 8 8 THR HB H 1 4.323 0.01 . . . . . . 8 T HB . 25506 1 84 . 1 1 8 8 THR HG21 H 1 1.274 0.01 . . . . . . 8 T HG2 . 25506 1 85 . 1 1 8 8 THR HG22 H 1 1.274 0.01 . . . . . . 8 T HG2 . 25506 1 86 . 1 1 8 8 THR HG23 H 1 1.274 0.01 . . . . . . 8 T HG2 . 25506 1 87 . 1 1 8 8 THR CB C 13 63.626 0.10 . . . . . . 8 T CB . 25506 1 88 . 1 1 8 8 THR CG2 C 13 14.392 0.10 . . . . . . 8 T CG . 25506 1 stop_ save_