################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 46 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 46 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 ARG CA C 13 52 . . 1 . . . . . . . . 46 1 2 . 1 1 2 2 PRO CA C 13 62 . . 1 . . . . . . . . 46 1 3 . 1 1 2 2 PRO CD C 13 50 . . 1 . . . . . . . . 46 1 4 . 1 1 3 3 ASP CA C 13 56 . . 1 . . . . . . . . 46 1 5 . 1 1 4 4 PHE CD1 C 13 131.5 . . 1 . . . . . . . . 46 1 6 . 1 1 4 4 PHE CD2 C 13 131.5 . . 1 . . . . . . . . 46 1 7 . 1 1 4 4 PHE CE1 C 13 131 . . 1 . . . . . . . . 46 1 8 . 1 1 4 4 PHE CE2 C 13 131 . . 1 . . . . . . . . 46 1 9 . 1 1 4 4 PHE CZ C 13 129 . . 1 . . . . . . . . 46 1 10 . 1 1 5 5 CYS CA C 13 56.5 . . 1 . . . . . . . . 46 1 11 . 1 1 6 6 LEU CA C 13 53 . . 1 . . . . . . . . 46 1 12 . 1 1 6 6 LEU CG C 13 26.5 . . 1 . . . . . . . . 46 1 13 . 1 1 6 6 LEU CD1 C 13 22 . . 2 . . . . . . . . 46 1 14 . 1 1 6 6 LEU CD2 C 13 23.5 . . 2 . . . . . . . . 46 1 15 . 1 1 8 8 PRO CA C 13 60.5 . . 1 . . . . . . . . 46 1 16 . 1 1 8 8 PRO CD C 13 49 . . 1 . . . . . . . . 46 1 17 . 1 1 9 9 PRO CA C 13 61.5 . . 1 . . . . . . . . 46 1 18 . 1 1 9 9 PRO CB C 13 28.5 . . 1 . . . . . . . . 46 1 19 . 1 1 9 9 PRO CG C 13 24.5 . . 1 . . . . . . . . 46 1 20 . 1 1 10 10 TYR CA C 13 55 . . 1 . . . . . . . . 46 1 21 . 1 1 10 10 TYR CD1 C 13 133.5 . . 1 . . . . . . . . 46 1 22 . 1 1 10 10 TYR CD2 C 13 133.5 . . 1 . . . . . . . . 46 1 23 . 1 1 10 10 TYR CE1 C 13 118.5 . . 1 . . . . . . . . 46 1 24 . 1 1 10 10 TYR CE2 C 13 118.5 . . 1 . . . . . . . . 46 1 25 . 1 1 11 11 THR CA C 13 65.5 . . 1 . . . . . . . . 46 1 26 . 1 1 11 11 THR CB C 13 69 . . 1 . . . . . . . . 46 1 27 . 1 1 11 11 THR CG2 C 13 20 . . 1 . . . . . . . . 46 1 28 . 1 1 12 12 GLY CA C 13 45 . . 1 . . . . . . . . 46 1 29 . 1 1 13 13 PRO CA C 13 63 . . 1 . . . . . . . . 46 1 30 . 1 1 14 14 CYS CA C 13 58.5 . . 1 . . . . . . . . 46 1 31 . 1 1 15 15 LYS CA C 13 54.5 . . 1 . . . . . . . . 46 1 32 . 1 1 16 16 ALA CA C 13 50.5 . . 1 . . . . . . . . 46 1 33 . 1 1 16 16 ALA CB C 13 18.5 . . 1 . . . . . . . . 46 1 34 . 1 1 17 17 ARG CA C 13 53.5 . . 1 . . . . . . . . 46 1 35 . 1 1 18 18 ILE CA C 13 58.5 . . 1 . . . . . . . . 46 1 36 . 1 1 18 18 ILE CG2 C 13 17 . . 1 . . . . . . . . 46 1 37 . 1 1 18 18 ILE CD1 C 13 12.5 . . 1 . . . . . . . . 46 1 38 . 1 1 19 19 ILE CA C 13 59.5 . . 1 . . . . . . . . 46 1 39 . 1 1 19 19 ILE CG2 C 13 16 . . 1 . . . . . . . . 46 1 40 . 1 1 19 19 ILE CD1 C 13 9 . . 1 . . . . . . . . 46 1 41 . 1 1 20 20 ARG CA C 13 50.5 . . 1 . . . . . . . . 46 1 42 . 1 1 21 21 TYR CA C 13 56 . . 1 . . . . . . . . 46 1 43 . 1 1 21 21 TYR CD1 C 13 131.5 . . 1 . . . . . . . . 46 1 44 . 1 1 21 21 TYR CD2 C 13 131.5 . . 1 . . . . . . . . 46 1 45 . 1 1 21 21 TYR CE1 C 13 118 . . 1 . . . . . . . . 46 1 46 . 1 1 21 21 TYR CE2 C 13 118 . . 1 . . . . . . . . 46 1 47 . 1 1 22 22 PHE CA C 13 53.5 . . 1 . . . . . . . . 46 1 48 . 1 1 22 22 PHE CD1 C 13 132 . . 1 . . . . . . . . 46 1 49 . 1 1 22 22 PHE CD2 C 13 132 . . 1 . . . . . . . . 46 1 50 . 1 1 22 22 PHE CE1 C 13 130 . . 1 . . . . . . . . 46 1 51 . 1 1 22 22 PHE CE2 C 13 130 . . 1 . . . . . . . . 46 1 52 . 1 1 22 22 PHE CZ C 13 129 . . 1 . . . . . . . . 46 1 53 . 1 1 23 23 TYR CA C 13 58 . . 1 . . . . . . . . 46 1 54 . 1 1 23 23 TYR CD1 C 13 132 . . 1 . . . . . . . . 46 1 55 . 1 1 23 23 TYR CD2 C 13 132 . . 1 . . . . . . . . 46 1 56 . 1 1 23 23 TYR CE1 C 13 116.5 . . 1 . . . . . . . . 46 1 57 . 1 1 23 23 TYR CE2 C 13 116.5 . . 1 . . . . . . . . 46 1 58 . 1 1 24 24 ASN CA C 13 49 . . 1 . . . . . . . . 46 1 59 . 1 1 25 25 ALA CA C 13 53 . . 1 . . . . . . . . 46 1 60 . 1 1 25 25 ALA CB C 13 17.5 . . 1 . . . . . . . . 46 1 61 . 1 1 26 26 LYS CA C 13 57 . . 1 . . . . . . . . 46 1 62 . 1 1 27 27 ALA CA C 13 50.5 . . 1 . . . . . . . . 46 1 63 . 1 1 27 27 ALA CB C 13 19 . . 1 . . . . . . . . 46 1 64 . 1 1 28 28 GLY CA C 13 44.5 . . 1 . . . . . . . . 46 1 65 . 1 1 29 29 LEU CA C 13 52 . . 1 . . . . . . . . 46 1 66 . 1 1 29 29 LEU CG C 13 24.5 . . 1 . . . . . . . . 46 1 67 . 1 1 29 29 LEU CD1 C 13 23.5 . . 1 . . . . . . . . 46 1 68 . 1 1 29 29 LEU CD2 C 13 23.5 . . 1 . . . . . . . . 46 1 69 . 1 1 30 30 CYS CA C 13 56.5 . . 1 . . . . . . . . 46 1 70 . 1 1 30 30 CYS CB C 13 48 . . 1 . . . . . . . . 46 1 71 . 1 1 31 31 GLN CA C 13 52.5 . . 1 . . . . . . . . 46 1 72 . 1 1 32 32 THR CA C 13 59.5 . . 1 . . . . . . . . 46 1 73 . 1 1 32 32 THR CB C 13 71 . . 1 . . . . . . . . 46 1 74 . 1 1 32 32 THR CG2 C 13 21 . . 1 . . . . . . . . 46 1 75 . 1 1 33 33 PHE CD1 C 13 132.5 . . 1 . . . . . . . . 46 1 76 . 1 1 33 33 PHE CD2 C 13 132.5 . . 1 . . . . . . . . 46 1 77 . 1 1 33 33 PHE CE1 C 13 130 . . 1 . . . . . . . . 46 1 78 . 1 1 33 33 PHE CE2 C 13 130 . . 1 . . . . . . . . 46 1 79 . 1 1 33 33 PHE CZ C 13 128 . . 1 . . . . . . . . 46 1 80 . 1 1 34 34 VAL CA C 13 61 . . 1 . . . . . . . . 46 1 81 . 1 1 34 34 VAL CB C 13 30.5 . . 1 . . . . . . . . 46 1 82 . 1 1 34 34 VAL CG1 C 13 20 . . 2 . . . . . . . . 46 1 83 . 1 1 34 34 VAL CG2 C 13 21 . . 2 . . . . . . . . 46 1 84 . 1 1 35 35 TYR CD1 C 13 132.5 . . 1 . . . . . . . . 46 1 85 . 1 1 35 35 TYR CD2 C 13 132.5 . . 1 . . . . . . . . 46 1 86 . 1 1 35 35 TYR CE1 C 13 117 . . 3 . . . . . . . . 46 1 87 . 1 1 35 35 TYR CE2 C 13 119.5 . . 3 . . . . . . . . 46 1 88 . 1 1 36 36 GLY CA C 13 44 . . 1 . . . . . . . . 46 1 89 . 1 1 37 37 GLY CA C 13 44 . . 1 . . . . . . . . 46 1 90 . 1 1 38 38 CYS CA C 13 54 . . 1 . . . . . . . . 46 1 91 . 1 1 39 39 ARG CA C 13 55 . . 1 . . . . . . . . 46 1 92 . 1 1 40 40 ALA CA C 13 52.5 . . 1 . . . . . . . . 46 1 93 . 1 1 40 40 ALA CB C 13 18.5 . . 1 . . . . . . . . 46 1 94 . 1 1 41 41 LYS CA C 13 54 . . 1 . . . . . . . . 46 1 95 . 1 1 42 42 ARG CA C 13 57.5 . . 1 . . . . . . . . 46 1 96 . 1 1 42 42 ARG CB C 13 28 . . 1 . . . . . . . . 46 1 97 . 1 1 43 43 ASN CA C 13 49.5 . . 1 . . . . . . . . 46 1 98 . 1 1 43 43 ASN CB C 13 33.5 . . 1 . . . . . . . . 46 1 99 . 1 1 44 44 ASN CA C 13 52.5 . . 1 . . . . . . . . 46 1 100 . 1 1 45 45 PHE CA C 13 54.5 . . 1 . . . . . . . . 46 1 101 . 1 1 45 45 PHE CZ C 13 129 . . 1 . . . . . . . . 46 1 102 . 1 1 46 46 LYS CA C 13 56.5 . . 1 . . . . . . . . 46 1 103 . 1 1 47 47 SER CA C 13 54.5 . . 1 . . . . . . . . 46 1 104 . 1 1 47 47 SER CB C 13 65.5 . . 1 . . . . . . . . 46 1 105 . 1 1 48 48 ALA CA C 13 53.5 . . 1 . . . . . . . . 46 1 106 . 1 1 48 48 ALA CB C 13 16 . . 1 . . . . . . . . 46 1 107 . 1 1 49 49 GLU CA C 13 59 . . 1 . . . . . . . . 46 1 108 . 1 1 50 50 ASP CA C 13 56 . . 1 . . . . . . . . 46 1 109 . 1 1 51 51 CYS CA C 13 57.5 . . 1 . . . . . . . . 46 1 110 . 1 1 52 52 MET CA C 13 55.5 . . 1 . . . . . . . . 46 1 111 . 1 1 52 52 MET CE C 13 15 . . 1 . . . . . . . . 46 1 112 . 1 1 53 53 ARG CA C 13 58 . . 1 . . . . . . . . 46 1 113 . 1 1 54 54 THR CA C 13 65 . . 1 . . . . . . . . 46 1 114 . 1 1 54 54 THR CB C 13 68 . . 1 . . . . . . . . 46 1 115 . 1 1 54 54 THR CG2 C 13 21 . . 1 . . . . . . . . 46 1 116 . 1 1 55 55 CYS CA C 13 53 . . 1 . . . . . . . . 46 1 117 . 1 1 56 56 GLY CA C 13 45 . . 1 . . . . . . . . 46 1 118 . 1 1 57 57 GLY CA C 13 43.5 . . 1 . . . . . . . . 46 1 119 . 1 1 58 58 ALA CA C 13 53 . . 1 . . . . . . . . 46 1 120 . 1 1 58 58 ALA CB C 13 18.5 . . 1 . . . . . . . . 46 1 stop_ save_