################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6214 _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 $EX-cod_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 RFDR' 1 $sample_1 . 6214 1 2 '15N-13C ramp-CP' 1 $sample_1 . 6214 1 3 CA-CBCG 1 $sample_1 . 6214 1 4 CA(NHCO)CA 1 $sample_1 . 6214 1 5 NH(CO)CACB 1 $sample_1 . 6214 1 6 COCACB 1 $sample_1 . 6214 1 7 NHCACB 1 $sample_1 . 6214 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 ILE C C 13 174.1 2.0 . 1 . . . . . . . . . 6214 1 2 . 1 1 1 1 ILE CA C 13 59.9 1.4 . 1 . . . . . . . . . 6214 1 3 . 1 1 1 1 ILE CB C 13 39.3 0.9 . 1 . . . . . . . . . 6214 1 4 . 1 1 1 1 ILE CG1 C 13 27.3 2.0 . 1 . . . . . . . . . 6214 1 5 . 1 1 1 1 ILE CG2 C 13 17.3 2.0 . 1 . . . . . . . . . 6214 1 6 . 1 1 1 1 ILE CD1 C 13 13.3 2.0 . 1 . . . . . . . . . 6214 1 7 . 1 1 1 1 ILE N N 15 37.3 2.3 . 1 . . . . . . . . . 6214 1 8 . 1 1 2 2 ASN C C 13 174.9 1.9 . 1 . . . . . . . . . 6214 1 9 . 1 1 2 2 ASN CA C 13 51.0 1.0 . 1 . . . . . . . . . 6214 1 10 . 1 1 2 2 ASN CB C 13 36.6 1.5 . 1 . . . . . . . . . 6214 1 11 . 1 1 2 2 ASN CG C 13 177.0 1.8 . 1 . . . . . . . . . 6214 1 12 . 1 1 2 2 ASN N N 15 127.3 4.0 . 1 . . . . . . . . . 6214 1 13 . 1 1 2 2 ASN ND2 N 15 112.8 3.5 . 1 . . . . . . . . . 6214 1 14 . 1 1 3 3 TRP C C 13 175.8 1.1 . 1 . . . . . . . . . 6214 1 15 . 1 1 3 3 TRP CA C 13 60.1 1.0 . 1 . . . . . . . . . 6214 1 16 . 1 1 3 3 TRP CB C 13 30.8 1.5 . 1 . . . . . . . . . 6214 1 17 . 1 1 3 3 TRP CG C 13 111.5 1.3 . 1 . . . . . . . . . 6214 1 18 . 1 1 3 3 TRP CD1 C 13 128.1 1.0 . 1 . . . . . . . . . 6214 1 19 . 1 1 3 3 TRP CD2 C 13 128.8 0.8 . 1 . . . . . . . . . 6214 1 20 . 1 1 3 3 TRP CE2 C 13 139.8 0.8 . 1 . . . . . . . . . 6214 1 21 . 1 1 3 3 TRP CE3 C 13 119.8 1.0 . 1 . . . . . . . . . 6214 1 22 . 1 1 3 3 TRP CZ2 C 13 113.8 1.6 . 1 . . . . . . . . . 6214 1 23 . 1 1 3 3 TRP CZ3 C 13 120.8 1.4 . 1 . . . . . . . . . 6214 1 24 . 1 1 3 3 TRP CH2 C 13 124.8 1.2 . 1 . . . . . . . . . 6214 1 25 . 1 1 3 3 TRP N N 15 126.3 2.3 . 1 . . . . . . . . . 6214 1 26 . 1 1 3 3 TRP NE1 N 15 129.8 3.2 . 1 . . . . . . . . . 6214 1 27 . 1 1 4 4 LYS C C 13 177.8 1.3 . 1 . . . . . . . . . 6214 1 28 . 1 1 4 4 LYS CA C 13 59.5 1.3 . 1 . . . . . . . . . 6214 1 29 . 1 1 4 4 LYS CB C 13 31.8 1.5 . 1 . . . . . . . . . 6214 1 30 . 1 1 4 4 LYS CG C 13 25.8 2.0 . 5 . . . . . . . . . 6214 1 31 . 1 1 4 4 LYS CD C 13 29.8 2.0 . 5 . . . . . . . . . 6214 1 32 . 1 1 4 4 LYS CE C 13 42.3 1.8 . 5 . . . . . . . . . 6214 1 33 . 1 1 4 4 LYS N N 15 116.6 2.3 . 1 . . . . . . . . . 6214 1 34 . 1 1 4 4 LYS NZ N 15 32.3 2.8 . 5 . . . . . . . . . 6214 1 35 . 1 1 5 5 GLY C C 13 175.1 2.2 . 1 . . . . . . . . . 6214 1 36 . 1 1 5 5 GLY CA C 13 45.3 2.1 . 1 . . . . . . . . . 6214 1 37 . 1 1 5 5 GLY N N 15 107.7 3.3 . 1 . . . . . . . . . 6214 1 38 . 1 1 6 6 ILE C C 13 178.2 0.8 . 1 . . . . . . . . . 6214 1 39 . 1 1 6 6 ILE CA C 13 64.6 0.8 . 1 . . . . . . . . . 6214 1 40 . 1 1 6 6 ILE CB C 13 37.8 0.8 . 1 . . . . . . . . . 6214 1 41 . 1 1 6 6 ILE CG1 C 13 27.8 1.0 . 1 . . . . . . . . . 6214 1 42 . 1 1 6 6 ILE CG2 C 13 18.0 1.0 . 1 . . . . . . . . . 6214 1 43 . 1 1 6 6 ILE CD1 C 13 14.3 1.0 . 1 . . . . . . . . . 6214 1 44 . 1 1 6 6 ILE N N 15 121.3 2.0 . 1 . . . . . . . . . 6214 1 45 . 1 1 7 7 ALA C C 13 178.7 1.0 . 1 . . . . . . . . . 6214 1 46 . 1 1 7 7 ALA CA C 13 55.3 0.5 . 1 . . . . . . . . . 6214 1 47 . 1 1 7 7 ALA CB C 13 18.6 1.1 . 1 . . . . . . . . . 6214 1 48 . 1 1 7 7 ALA N N 15 120.8 1.8 . 1 . . . . . . . . . 6214 1 49 . 1 1 8 8 ALA C C 13 179.0 1.0 . 1 . . . . . . . . . 6214 1 50 . 1 1 8 8 ALA CA C 13 55.1 0.5 . 1 . . . . . . . . . 6214 1 51 . 1 1 8 8 ALA CB C 13 17.5 1.1 . 1 . . . . . . . . . 6214 1 52 . 1 1 8 8 ALA N N 15 120.8 1.8 . 1 . . . . . . . . . 6214 1 53 . 1 1 9 9 MET C C 13 178.3 1.1 . 1 . . . . . . . . . 6214 1 54 . 1 1 9 9 MET CA C 13 59.7 1.0 . 1 . . . . . . . . . 6214 1 55 . 1 1 9 9 MET CB C 13 31.7 1.1 . 4 . . . . . . . . . 6214 1 56 . 1 1 9 9 MET CG C 13 34.3 1.1 . 4 . . . . . . . . . 6214 1 57 . 1 1 9 9 MET CE C 13 17.3 2.0 . 5 . . . . . . . . . 6214 1 58 . 1 1 9 9 MET N N 15 116.5 2.3 . 1 . . . . . . . . . 6214 1 59 . 1 1 10 10 ALA C C 13 179.0 1.0 . 1 . . . . . . . . . 6214 1 60 . 1 1 10 10 ALA CA C 13 55.3 0.5 . 1 . . . . . . . . . 6214 1 61 . 1 1 10 10 ALA CB C 13 17.5 1.1 . 1 . . . . . . . . . 6214 1 62 . 1 1 10 10 ALA N N 15 120.8 1.8 . 1 . . . . . . . . . 6214 1 63 . 1 1 11 11 LYS C C 13 178.3 2.3 . 1 . . . . . . . . . 6214 1 64 . 1 1 11 11 LYS CA C 13 58.9 1.3 . 1 . . . . . . . . . 6214 1 65 . 1 1 11 11 LYS CB C 13 32.3 1.5 . 1 . . . . . . . . . 6214 1 66 . 1 1 11 11 LYS CG C 13 24.9 2.0 . 5 . . . . . . . . . 6214 1 67 . 1 1 11 11 LYS CD C 13 28.9 2.0 . 5 . . . . . . . . . 6214 1 68 . 1 1 11 11 LYS CE C 13 41.8 1.8 . 5 . . . . . . . . . 6214 1 69 . 1 1 11 11 LYS N N 15 118.2 2.3 . 1 . . . . . . . . . 6214 1 70 . 1 1 11 11 LYS NZ N 15 32.3 2.8 . 5 . . . . . . . . . 6214 1 71 . 1 1 12 12 LYS C C 13 178.3 1.3 . 1 . . . . . . . . . 6214 1 72 . 1 1 12 12 LYS CA C 13 60.0 1.1 . 1 . . . . . . . . . 6214 1 73 . 1 1 12 12 LYS CB C 13 31.3 1.5 . 1 . . . . . . . . . 6214 1 74 . 1 1 12 12 LYS CG C 13 24.9 2.0 . 5 . . . . . . . . . 6214 1 75 . 1 1 12 12 LYS CD C 13 28.9 2.0 . 5 . . . . . . . . . 6214 1 76 . 1 1 12 12 LYS CE C 13 41.8 1.8 . 5 . . . . . . . . . 6214 1 77 . 1 1 12 12 LYS N N 15 117.8 2.3 . 1 . . . . . . . . . 6214 1 78 . 1 1 12 12 LYS NZ N 15 32.3 2.8 . 5 . . . . . . . . . 6214 1 79 . 1 1 13 13 LEU C C 13 177.8 1.1 . 1 . . . . . . . . . 6214 1 80 . 1 1 13 13 LEU CA C 13 56.8 1.5 . 1 . . . . . . . . . 6214 1 81 . 1 1 13 13 LEU CB C 13 42.8 1.3 . 5 . . . . . . . . . 6214 1 82 . 1 1 13 13 LEU CG C 13 29.5 2.0 . 5 . . . . . . . . . 6214 1 83 . 1 1 13 13 LEU CD1 C 13 24.3 2.0 . 5 . . . . . . . . . 6214 1 84 . 1 1 13 13 LEU CD2 C 13 24.1 2.0 . 5 . . . . . . . . . 6214 1 85 . 1 1 13 13 LEU N N 15 117.8 2.5 . 1 . . . . . . . . . 6214 1 86 . 1 1 14 14 LEU C C 13 177.8 1.1 . 1 . . . . . . . . . 6214 1 87 . 1 1 14 14 LEU CA C 13 57.3 1.5 . 1 . . . . . . . . . 6214 1 88 . 1 1 14 14 LEU CB C 13 42.8 1.3 . 5 . . . . . . . . . 6214 1 89 . 1 1 14 14 LEU CG C 13 29.5 2.0 . 5 . . . . . . . . . 6214 1 90 . 1 1 14 14 LEU CD1 C 13 24.7 2.0 . 5 . . . . . . . . . 6214 1 91 . 1 1 14 14 LEU CD2 C 13 24.1 2.0 . 5 . . . . . . . . . 6214 1 92 . 1 1 14 14 LEU N N 15 117.8 2.5 . 1 . . . . . . . . . 6214 1 93 . 1 1 15 15 GLY C C 13 175.1 2.0 . 1 . . . . . . . . . 6214 1 94 . 1 1 15 15 GLY CA C 13 43.8 1.1 . 1 . . . . . . . . . 6214 1 95 . 1 1 15 15 GLY N N 15 108.8 3.3 . 1 . . . . . . . . . 6214 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 55 6214 1 1 56 6214 1 2 30 6214 1 2 66 6214 1 2 74 6214 1 3 31 6214 1 3 67 6214 1 3 75 6214 1 4 32 6214 1 4 68 6214 1 4 76 6214 1 5 34 6214 1 5 70 6214 1 5 78 6214 1 6 81 6214 1 6 88 6214 1 7 82 6214 1 7 89 6214 1 8 83 6214 1 8 84 6214 1 8 90 6214 1 8 91 6214 1 9 57 6214 1 stop_ save_