################################### # 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 30076 _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 '13C-13C dipolar-assisted rotational resonance' . . . 30076 1 2 '13C-13C dipolar-assisted rotational resonance' . . . 30076 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 30076 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 4 4 GLY C C 13 173.8 0.3 . 1 . . . . A 4 GLY C . 30076 1 2 . 1 1 4 4 GLY CA C 13 43.4 0.3 . 1 . . . . A 4 GLY CA . 30076 1 3 . 1 1 5 5 ILE C C 13 177.2 0.3 . 5 . . . . A 5 ILE C . 30076 1 4 . 1 1 5 5 ILE CA C 13 59.9 0.3 . 1 . . . . A 5 ILE CA . 30076 1 5 . 1 1 5 5 ILE CB C 13 39.0 0.3 . 1 . . . . A 5 ILE CB . 30076 1 6 . 1 1 5 5 ILE CG1 C 13 28.1 0.3 . 1 . . . . A 5 ILE CG1 . 30076 1 7 . 1 1 5 5 ILE CG2 C 13 20.7 0.3 . 1 . . . . A 5 ILE CG2 . 30076 1 8 . 1 1 5 5 ILE CD1 C 13 16.4 0.3 . 1 . . . . A 5 ILE CD1 . 30076 1 9 . 1 1 7 7 PHE C C 13 175.8 0.3 . 5 . . . . A 7 PHE C . 30076 1 10 . 1 1 7 7 PHE CA C 13 61.0 0.3 . 5 . . . . A 7 PHE CA . 30076 1 11 . 1 1 7 7 PHE CB C 13 39.4 0.3 . 5 . . . . A 7 PHE CB . 30076 1 12 . 1 1 7 7 PHE CG C 13 139.3 0.3 . 5 . . . . A 7 PHE CG . 30076 1 13 . 1 1 7 7 PHE CD1 C 13 131.1 0.3 . . . . . . A 7 PHE CD1 . 30076 1 14 . 1 1 7 7 PHE CD2 C 13 131.1 0.3 . . . . . . A 7 PHE CD2 . 30076 1 15 . 1 1 7 7 PHE CE1 C 13 131.1 0.3 . . . . . . A 7 PHE CE1 . 30076 1 16 . 1 1 7 7 PHE CE2 C 13 131.1 0.3 . . . . . . A 7 PHE CE2 . 30076 1 17 . 1 1 7 7 PHE CZ C 13 131.1 0.3 . 5 . . . . A 7 PHE CZ . 30076 1 18 . 1 1 8 8 PHE C C 13 175.8 0.3 . 5 . . . . A 8 PHE C . 30076 1 19 . 1 1 8 8 PHE CA C 13 61.0 0.3 . 5 . . . . A 8 PHE CA . 30076 1 20 . 1 1 8 8 PHE CB C 13 39.4 0.3 . 5 . . . . A 8 PHE CB . 30076 1 21 . 1 1 8 8 PHE CG C 13 139.3 0.3 . 5 . . . . A 8 PHE CG . 30076 1 22 . 1 1 8 8 PHE CD1 C 13 131.1 0.3 . . . . . . A 8 PHE CD1 . 30076 1 23 . 1 1 8 8 PHE CD2 C 13 131.1 0.3 . . . . . . A 8 PHE CD2 . 30076 1 24 . 1 1 8 8 PHE CE1 C 13 131.1 0.3 . . . . . . A 8 PHE CE1 . 30076 1 25 . 1 1 8 8 PHE CE2 C 13 131.1 0.3 . . . . . . A 8 PHE CE2 . 30076 1 26 . 1 1 8 8 PHE CZ C 13 131.1 0.3 . 5 . . . . A 8 PHE CZ . 30076 1 27 . 1 1 12 12 ILE C C 13 177.7 0.3 . 1 . . . . A 12 ILE C . 30076 1 28 . 1 1 12 12 ILE CA C 13 66.2 0.3 . 1 . . . . A 12 ILE CA . 30076 1 29 . 1 1 12 12 ILE CB C 13 36.1 0.3 . 1 . . . . A 12 ILE CB . 30076 1 30 . 1 1 12 12 ILE CG1 C 13 30.2 0.3 . 1 . . . . A 12 ILE CG1 . 30076 1 31 . 1 1 12 12 ILE CG2 C 13 18.7 0.3 . 1 . . . . A 12 ILE CG2 . 30076 1 32 . 1 1 12 12 ILE CD1 C 13 15.2 0.3 . 1 . . . . A 12 ILE CD1 . 30076 1 33 . 1 1 13 13 ILE C C 13 177.2 0.3 . 5 . . . . A 13 ILE C . 30076 1 34 . 1 1 13 13 ILE CA C 13 65.9 0.3 . 5 . . . . A 13 ILE CA . 30076 1 35 . 1 1 13 13 ILE CB C 13 37.9 0.3 . 5 . . . . A 13 ILE CB . 30076 1 36 . 1 1 13 13 ILE CG1 C 13 29.8 0.3 . 5 . . . . A 13 ILE CG1 . 30076 1 37 . 1 1 13 13 ILE CG2 C 13 17.4 0.3 . 5 . . . . A 13 ILE CG2 . 30076 1 38 . 1 1 13 13 ILE CD1 C 13 14.5 0.3 . 5 . . . . A 13 ILE CD1 . 30076 1 39 . 1 1 14 14 ILE C C 13 177.2 0.3 . 5 . . . . A 14 ILE C . 30076 1 40 . 1 1 14 14 ILE CA C 13 65.9 0.3 . 5 . . . . A 14 ILE CA . 30076 1 41 . 1 1 14 14 ILE CB C 13 37.9 0.3 . 5 . . . . A 14 ILE CB . 30076 1 42 . 1 1 14 14 ILE CG1 C 13 29.8 0.3 . 5 . . . . A 14 ILE CG1 . 30076 1 43 . 1 1 14 14 ILE CG2 C 13 17.4 0.3 . 5 . . . . A 14 ILE CG2 . 30076 1 44 . 1 1 14 14 ILE CD1 C 13 14.5 0.3 . 5 . . . . A 14 ILE CD1 . 30076 1 45 . 1 1 16 16 PHE C C 13 173.4 0.3 . 1 . . . . A 16 PHE C . 30076 1 46 . 1 1 16 16 PHE CA C 13 61.0 0.3 . 1 . . . . A 16 PHE CA . 30076 1 47 . 1 1 16 16 PHE CB C 13 39.4 0.3 . 5 . . . . A 16 PHE CB . 30076 1 48 . 1 1 16 16 PHE CG C 13 139.3 0.3 . 5 . . . . A 16 PHE CG . 30076 1 49 . 1 1 16 16 PHE CD1 C 13 131.1 0.3 . . . . . . A 16 PHE CD1 . 30076 1 50 . 1 1 16 16 PHE CD2 C 13 131.1 0.3 . . . . . . A 16 PHE CD2 . 30076 1 51 . 1 1 16 16 PHE CE1 C 13 131.1 0.3 . . . . . . A 16 PHE CE1 . 30076 1 52 . 1 1 16 16 PHE CE2 C 13 131.1 0.3 . . . . . . A 16 PHE CE2 . 30076 1 53 . 1 1 16 16 PHE CZ C 13 131.1 0.3 . 5 . . . . A 16 PHE CZ . 30076 1 54 . 1 1 17 17 LEU C C 13 178.9 0.3 . 1 . . . . A 17 LEU C . 30076 1 55 . 1 1 17 17 LEU CA C 13 58.1 0.3 . 1 . . . . A 17 LEU CA . 30076 1 56 . 1 1 17 17 LEU CB C 13 42.2 0.3 . 1 . . . . A 17 LEU CB . 30076 1 57 . 1 1 17 17 LEU CG C 13 26.8 0.3 . 1 . . . . A 17 LEU CG . 30076 1 58 . 1 1 17 17 LEU CD1 C 13 22.1 0.3 . . . . . . A 17 LEU CD1 . 30076 1 59 . 1 1 17 17 LEU CD2 C 13 22.1 0.3 . . . . . . A 17 LEU CD2 . 30076 1 60 . 1 1 18 18 ILE C C 13 177.2 0.3 . 5 . . . . A 18 ILE C . 30076 1 61 . 1 1 18 18 ILE CA C 13 66.1 0.3 . 1 . . . . A 18 ILE CA . 30076 1 62 . 1 1 18 18 ILE CB C 13 38.0 0.3 . 1 . . . . A 18 ILE CB . 30076 1 63 . 1 1 18 18 ILE CG1 C 13 29.9 0.3 . 5 . . . . A 18 ILE CG1 . 30076 1 64 . 1 1 18 18 ILE CG2 C 13 17.4 0.3 . 5 . . . . A 18 ILE CG2 . 30076 1 65 . 1 1 18 18 ILE CD1 C 13 14.6 0.3 . 5 . . . . A 18 ILE CD1 . 30076 1 66 . 1 1 19 19 VAL C C 13 176.9 0.3 . 1 . . . . A 19 VAL C . 30076 1 67 . 1 1 19 19 VAL CA C 13 66.9 0.3 . 1 . . . . A 19 VAL CA . 30076 1 68 . 1 1 19 19 VAL CB C 13 31.7 0.3 . 1 . . . . A 19 VAL CB . 30076 1 69 . 1 1 19 19 VAL CG1 C 13 22.8 0.3 . . . . . . A 19 VAL CG1 . 30076 1 70 . 1 1 19 19 VAL CG2 C 13 22.8 0.3 . . . . . . A 19 VAL CG2 . 30076 1 71 . 1 1 20 20 VAL C C 13 178.5 0.3 . 1 . . . . A 20 VAL C . 30076 1 72 . 1 1 20 20 VAL CA C 13 67.7 0.3 . 1 . . . . A 20 VAL CA . 30076 1 73 . 1 1 20 20 VAL CB C 13 31.3 0.3 . 1 . . . . A 20 VAL CB . 30076 1 74 . 1 1 20 20 VAL CG1 C 13 23.2 0.3 . . . . . . A 20 VAL CG1 . 30076 1 75 . 1 1 20 20 VAL CG2 C 13 23.2 0.3 . . . . . . A 20 VAL CG2 . 30076 1 76 . 1 1 24 24 ILE C C 13 177.2 0.3 . 5 . . . . A 24 ILE C . 30076 1 77 . 1 1 24 24 ILE CA C 13 62.1 0.3 . 5 . . . . A 24 ILE CA . 30076 1 78 . 1 1 24 24 ILE CB C 13 39.0 0.3 . 5 . . . . A 24 ILE CB . 30076 1 79 . 1 1 24 24 ILE CG1 C 13 29.3 0.3 . 5 . . . . A 24 ILE CG1 . 30076 1 80 . 1 1 24 24 ILE CG2 C 13 17.4 0.3 . 5 . . . . A 24 ILE CG2 . 30076 1 81 . 1 1 24 24 ILE CD1 C 13 14.5 0.3 . 5 . . . . A 24 ILE CD1 . 30076 1 82 . 1 1 25 25 ALA C C 13 180.1 0.3 . 1 . . . . A 25 ALA C . 30076 1 83 . 1 1 25 25 ALA CA C 13 55.7 0.3 . 1 . . . . A 25 ALA CA . 30076 1 84 . 1 1 25 25 ALA CB C 13 18.1 0.3 . 1 . . . . A 25 ALA CB . 30076 1 85 . 1 1 26 26 ILE C C 13 177.2 0.3 . 5 . . . . A 26 ILE C . 30076 1 86 . 1 1 26 26 ILE CA C 13 65.6 0.3 . 1 . . . . A 26 ILE CA . 30076 1 87 . 1 1 26 26 ILE CB C 13 37.9 0.3 . 5 . . . . A 26 ILE CB . 30076 1 88 . 1 1 26 26 ILE CG1 C 13 29.9 0.3 . 5 . . . . A 26 ILE CG1 . 30076 1 89 . 1 1 26 26 ILE CG2 C 13 17.4 0.3 . 5 . . . . A 26 ILE CG2 . 30076 1 90 . 1 1 26 26 ILE CD1 C 13 14.6 0.3 . 1 . . . . A 26 ILE CD1 . 30076 1 91 . 1 1 27 27 ILE C C 13 177.2 0.3 . 5 . . . . A 27 ILE C . 30076 1 92 . 1 1 27 27 ILE CA C 13 60.8 0.3 . 1 . . . . A 27 ILE CA . 30076 1 93 . 1 1 27 27 ILE CB C 13 35.0 0.3 . 1 . . . . A 27 ILE CB . 30076 1 94 . 1 1 27 27 ILE CG1 C 13 30.4 0.3 . 5 . . . . A 27 ILE CG1 . 30076 1 95 . 1 1 27 27 ILE CG2 C 13 18.7 0.3 . 1 . . . . A 27 ILE CG2 . 30076 1 96 . 1 1 27 27 ILE CD1 C 13 14.6 0.3 . 5 . . . . A 27 ILE CD1 . 30076 1 97 . 1 1 28 28 LEU C C 13 177.9 0.3 . 1 . . . . A 28 LEU C . 30076 1 98 . 1 1 28 28 LEU CA C 13 58.3 0.3 . 1 . . . . A 28 LEU CA . 30076 1 99 . 1 1 28 28 LEU CB C 13 40.9 0.3 . 1 . . . . A 28 LEU CB . 30076 1 100 . 1 1 28 28 LEU CG C 13 27.0 0.3 . 1 . . . . A 28 LEU CG . 30076 1 101 . 1 1 28 28 LEU CD1 C 13 23.4 0.3 . . . . . . A 28 LEU CD1 . 30076 1 102 . 1 1 28 28 LEU CD2 C 13 23.4 0.3 . . . . . . A 28 LEU CD2 . 30076 1 103 . 1 1 31 31 PHE C C 13 175.8 0.3 . 5 . . . . A 31 PHE C . 30076 1 104 . 1 1 31 31 PHE CA C 13 61.0 0.3 . 5 . . . . A 31 PHE CA . 30076 1 105 . 1 1 31 31 PHE CB C 13 39.4 0.3 . 5 . . . . A 31 PHE CB . 30076 1 106 . 1 1 31 31 PHE CG C 13 139.3 0.3 . 5 . . . . A 31 PHE CG . 30076 1 107 . 1 1 31 31 PHE CD1 C 13 131.1 0.3 . . . . . . A 31 PHE CD1 . 30076 1 108 . 1 1 31 31 PHE CD2 C 13 131.1 0.3 . . . . . . A 31 PHE CD2 . 30076 1 109 . 1 1 31 31 PHE CE1 C 13 131.1 0.3 . . . . . . A 31 PHE CE1 . 30076 1 110 . 1 1 31 31 PHE CE2 C 13 131.1 0.3 . . . . . . A 31 PHE CE2 . 30076 1 111 . 1 1 31 31 PHE CZ C 13 131.1 0.3 . 5 . . . . A 31 PHE CZ . 30076 1 stop_ save_