################################### # 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_mpx_assign _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode mpx_assign _Assigned_chem_shift_list.Entry_ID 10001 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $ref_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 '3D N-CA-CO' 1 $sample_1 isotropic 10001 1 2 '3D Ni-COi+1-CAi+1' 1 $sample_1 isotropic 10001 1 3 '2D RFDR' 1 $sample_1 isotropic 10001 1 4 '2D SPCz5' 1 $sample_1 isotropic 10001 1 5 '2D (CACB)i+1-(COCA)i' 1 $sample_1 isotropic 10001 1 6 '2D Ni-(COCA)i+1' 1 $sample_1 isotropic 10001 1 7 '2D N-CA' 1 $sample_1 isotropic 10001 1 8 '2D Ni-(COCACB)i+1' 1 $sample_1 isotropic 10001 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 2 $spinsight . . 10001 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 ILE C C 13 172.8 0.5 . 1 . . . . 1 ILE C . 10001 1 2 . 1 1 1 1 ILE CA C 13 59.2 0.6 . 1 . . . . 1 ILE CA . 10001 1 3 . 1 1 1 1 ILE CB C 13 37.5 0.6 . 1 . . . . 1 ILE CB . 10001 1 4 . 1 1 1 1 ILE CD1 C 13 12.9 0.4 . 5 . . . . 1 ILE CD1 . 10001 1 5 . 1 1 1 1 ILE CG1 C 13 27.5 0.5 . 1 . . . . 1 ILE CG1 . 10001 1 6 . 1 1 1 1 ILE CG2 C 13 15.7 0.4 . 1 . . . . 1 ILE CG2 . 10001 1 7 . 1 1 1 1 ILE N N 15 36.9 0.5 . 1 . . . . 1 ILE N . 10001 1 8 . 1 1 2 2 ASN C C 13 175.1 0.4 . 1 . . . . 2 ASN C . 10001 1 9 . 1 1 2 2 ASN CA C 13 50.6 0.4 . 1 . . . . 2 ASN CA . 10001 1 10 . 1 1 2 2 ASN CB C 13 37.1 0.5 . 1 . . . . 2 ASN CB . 10001 1 11 . 1 1 2 2 ASN CG C 13 178.5 0.5 . 1 . . . . 2 ASN CG . 10001 1 12 . 1 1 2 2 ASN N N 15 126.5 0.9 . 1 . . . . 2 ASN N . 10001 1 13 . 1 1 2 2 ASN ND2 N 15 111.6 2.0 . 1 . . . . 2 ASN ND2 . 10001 1 14 . 1 1 3 3 TRP C C 13 178.1 0.5 . 1 . . . . 3 TRP C . 10001 1 15 . 1 1 3 3 TRP CA C 13 59.5 0.6 . 1 . . . . 3 TRP CA . 10001 1 16 . 1 1 3 3 TRP CB C 13 31.9 0.6 . 1 . . . . 3 TRP CB . 10001 1 17 . 1 1 3 3 TRP CD1 C 13 128.2 0.7 . 1 . . . . 3 TRP CD1 . 10001 1 18 . 1 1 3 3 TRP CD2 C 13 128.8 0.6 . 1 . . . . 3 TRP CD2 . 10001 1 19 . 1 1 3 3 TRP CE2 C 13 140.2 0.4 . 1 . . . . 3 TRP CE2 . 10001 1 20 . 1 1 3 3 TRP CE3 C 13 120.2 0.9 . 1 . . . . 3 TRP CE3 . 10001 1 21 . 1 1 3 3 TRP CG C 13 109.4 0.6 . 1 . . . . 3 TRP CG . 10001 1 22 . 1 1 3 3 TRP CH2 C 13 123.4 0.6 . 1 . . . . 3 TRP CH2 . 10001 1 23 . 1 1 3 3 TRP CZ2 C 13 114.1 0.6 . 1 . . . . 3 TRP CZ2 . 10001 1 24 . 1 1 3 3 TRP CZ3 C 13 120.9 0.7 . 1 . . . . 3 TRP CZ3 . 10001 1 25 . 1 1 3 3 TRP N N 15 125.6 0.7 . 1 . . . . 3 TRP N . 10001 1 26 . 1 1 3 3 TRP NE1 N 15 131.9 0.8 . 1 . . . . 3 TRP NE1 . 10001 1 27 . 1 1 4 4 LYS C C 13 178.9 0.5 . 1 . . . . 4 LYS C . 10001 1 28 . 1 1 4 4 LYS CA C 13 59.9 0.6 . 1 . . . . 4 LYS CA . 10001 1 29 . 1 1 4 4 LYS CB C 13 32.4 0.6 . 1 . . . . 4 LYS CB . 10001 1 30 . 1 1 4 4 LYS CD C 13 30.4 1.2 . 1 . . . . 4 LYS CD . 10001 1 31 . 1 1 4 4 LYS CE C 13 41.8 0.5 . 5 . . . . 4 LYS CE . 10001 1 32 . 1 1 4 4 LYS CG C 13 27.5 0.4 . 1 . . . . 4 LYS CG . 10001 1 33 . 1 1 4 4 LYS N N 15 116.7 0.8 . 1 . . . . 4 LYS N . 10001 1 34 . 1 1 4 4 LYS NZ N 15 31.7 0.8 . 5 . . . . 4 LYS NZ . 10001 1 35 . 1 1 5 5 GLY C C 13 174.9 0.4 . 1 . . . . 5 GLY C . 10001 1 36 . 1 1 5 5 GLY CA C 13 47.2 0.4 . 1 . . . . 5 GLY CA . 10001 1 37 . 1 1 5 5 GLY N N 15 107.2 0.9 . 1 . . . . 5 GLY N . 10001 1 38 . 1 1 6 6 ILE C C 13 178.7 0.3 . 1 . . . . 6 ILE C . 10001 1 39 . 1 1 6 6 ILE CA C 13 65.5 0.4 . 1 . . . . 6 ILE CA . 10001 1 40 . 1 1 6 6 ILE CB C 13 37.2 0.4 . 1 . . . . 6 ILE CB . 10001 1 41 . 1 1 6 6 ILE CD1 C 13 12.9 0.4 . 5 . . . . 6 ILE CD1 . 10001 1 42 . 1 1 6 6 ILE CG1 C 13 27.2 0.5 . 1 . . . . 6 ILE CG1 . 10001 1 43 . 1 1 6 6 ILE CG2 C 13 17.9 0.3 . 1 . . . . 6 ILE CG2 . 10001 1 44 . 1 1 6 6 ILE N N 15 122.1 0.6 . 1 . . . . 6 ILE N . 10001 1 45 . 1 1 7 7 ALA C C 13 178.1 0.6 . 1 . . . . 7 ALA C . 10001 1 46 . 1 1 7 7 ALA CA C 13 54.9 0.7 . 1 . . . . 7 ALA CA . 10001 1 47 . 1 1 7 7 ALA CB C 13 18.1 0.6 . 1 . . . . 7 ALA CB . 10001 1 48 . 1 1 7 7 ALA N N 15 122.1 0.8 . 1 . . . . 7 ALA N . 10001 1 49 . 1 1 8 8 ALA C C 13 180.2 0.5 . 1 . . . . 8 ALA C . 10001 1 50 . 1 1 8 8 ALA CA C 13 54.7 0.6 . 1 . . . . 8 ALA CA . 10001 1 51 . 1 1 8 8 ALA CB C 13 17.9 0.7 . 1 . . . . 8 ALA CB . 10001 1 52 . 1 1 8 8 ALA N N 15 121.0 0.6 . 1 . . . . 8 ALA N . 10001 1 53 . 1 1 9 9 MET C C 13 177.4 0.5 . 1 . . . . 9 MET C . 10001 1 54 . 1 1 9 9 MET CA C 13 59.4 0.7 . 1 . . . . 9 MET CA . 10001 1 55 . 1 1 9 9 MET CB C 13 33.5 0.6 . 1 . . . . 9 MET CB . 10001 1 56 . 1 1 9 9 MET CE C 13 15.8 0.4 . 9 . . . . 9 MET CE . 10001 1 57 . 1 1 9 9 MET CG C 13 35.3 0.7 . 1 . . . . 9 MET CG . 10001 1 58 . 1 1 9 9 MET N N 15 118.1 0.7 . 1 . . . . 9 MET N . 10001 1 59 . 1 1 10 10 ALA C C 13 179.1 0.4 . 1 . . . . 10 ALA C . 10001 1 60 . 1 1 10 10 ALA CA C 13 55.1 0.5 . 1 . . . . 10 ALA CA . 10001 1 61 . 1 1 10 10 ALA CB C 13 18.0 0.5 . 1 . . . . 10 ALA CB . 10001 1 62 . 1 1 10 10 ALA N N 15 121.2 0.6 . 1 . . . . 10 ALA N . 10001 1 63 . 1 1 11 11 LYS C C 13 178.1 0.5 . 1 . . . . 11 LYS C . 10001 1 64 . 1 1 11 11 LYS CA C 13 59.6 0.6 . 1 . . . . 11 LYS CA . 10001 1 65 . 1 1 11 11 LYS CB C 13 31.6 0.5 . 1 . . . . 11 LYS CB . 10001 1 66 . 1 1 11 11 LYS CD C 13 30.4 1.2 . 1 . . . . 11 LYS CD . 10001 1 67 . 1 1 11 11 LYS CE C 13 41.8 0.5 . 5 . . . . 11 LYS CE . 10001 1 68 . 1 1 11 11 LYS CG C 13 27.0 0.4 . 1 . . . . 11 LYS CG . 10001 1 69 . 1 1 11 11 LYS N N 15 117.4 0.6 . 1 . . . . 11 LYS N . 10001 1 70 . 1 1 11 11 LYS NZ N 15 31.7 0.8 . 5 . . . . 11 LYS NZ . 10001 1 71 . 1 1 12 12 LYS C C 13 176.9 0.4 . 1 . . . . 12 LYS C . 10001 1 72 . 1 1 12 12 LYS CA C 13 56.9 0.7 . 1 . . . . 12 LYS CA . 10001 1 73 . 1 1 12 12 LYS CB C 13 31.7 0.4 . 1 . . . . 12 LYS CB . 10001 1 74 . 1 1 12 12 LYS CD C 13 30.4 1.2 . 1 . . . . 12 LYS CD . 10001 1 75 . 1 1 12 12 LYS CE C 13 41.8 0.5 . 5 . . . . 12 LYS CE . 10001 1 76 . 1 1 12 12 LYS CG C 13 27.0 0.4 . 1 . . . . 12 LYS CG . 10001 1 77 . 1 1 12 12 LYS N N 15 117.8 0.8 . 1 . . . . 12 LYS N . 10001 1 78 . 1 1 12 12 LYS NZ N 15 31.7 0.8 . 5 . . . . 12 LYS NZ . 10001 1 79 . 1 1 13 13 LEU C C 13 176.2 0.6 . 1 . . . . 13 LEU C . 10001 1 80 . 1 1 13 13 LEU CA C 13 56.8 0.6 . 1 . . . . 13 LEU CA . 10001 1 81 . 1 1 13 13 LEU CB C 13 43.6 0.5 . 1 . . . . 13 LEU CB . 10001 1 82 . 1 1 13 13 LEU CD1 C 13 24.3 0.7 . 5 . . . . 13 LEU CD1 . 10001 1 83 . 1 1 13 13 LEU CD2 C 13 23.3 0.7 . 5 . . . . 13 LEU CD2 . 10001 1 84 . 1 1 13 13 LEU CG C 13 27.5 0.5 . 1 . . . . 13 LEU CG . 10001 1 85 . 1 1 13 13 LEU N N 15 116.1 0.8 . 1 . . . . 13 LEU N . 10001 1 86 . 1 1 14 14 NLW C C 13 182.4 0.5 . 1 . . . . 14 LEU C . 10001 1 87 . 1 1 14 14 NLW CA C 13 55.9 0.6 . 1 . . . . 14 LEU CA . 10001 1 88 . 1 1 14 14 NLW CB C 13 44.5 0.5 . 1 . . . . 14 LEU CB . 10001 1 89 . 1 1 14 14 NLW CD1 C 13 24.3 0.7 . 5 . . . . 14 LEU CD1 . 10001 1 90 . 1 1 14 14 NLW CD2 C 13 23.3 0.7 . 5 . . . . 14 LEU CD2 . 10001 1 91 . 1 1 14 14 NLW CG C 13 27.1 0.5 . 1 . . . . 14 LEU CG . 10001 1 92 . 1 1 14 14 NLW N N 15 115.0 1.0 . 1 . . . . 14 LEU N . 10001 1 93 . 1 1 14 14 NLW N2 N 15 106.0 1.0 . 1 . . . . 14 LEU NH2 . 10001 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 4 10001 1 1 41 10001 1 2 31 10001 1 2 67 10001 1 2 75 10001 1 3 34 10001 1 3 70 10001 1 3 78 10001 1 4 82 10001 1 4 89 10001 1 5 83 10001 1 5 90 10001 1 stop_ save_