################################### # 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 51928 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '13C-13C correlation assignment' _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 0.02 _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 13C-13C DARR' . . . 51928 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 . . 51928 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 17 17 LEU C C 13 174.5 0.2 . 1 . . . . . 17 LEU C . 51928 1 2 . 1 . 1 17 17 LEU CA C 13 54.2 0.2 . 1 . . . . . 17 LEU CA . 51928 1 3 . 1 . 1 17 17 LEU CB C 13 45.4 0.2 . 1 . . . . . 17 LEU CB . 51928 1 4 . 1 . 1 17 17 LEU CG C 13 28.1 0.2 . 1 . . . . . 17 LEU CG . 51928 1 5 . 1 . 1 17 17 LEU CD1 C 13 27.6 0.2 . . . . . . . 17 LEU CD1 . 51928 1 6 . 1 . 1 17 17 LEU CD2 C 13 25.7 0.2 . . . . . . . 17 LEU CD2 . 51928 1 7 . 1 . 1 18 18 VAL C C 13 173.0 0.2 . 1 . . . . . 18 VAL C . 51928 1 8 . 1 . 1 18 18 VAL CA C 13 61.0 0.2 . 1 . . . . . 18 VAL CA . 51928 1 9 . 1 . 1 18 18 VAL CB C 13 34.6 0.2 . 1 . . . . . 18 VAL CB . 51928 1 10 . 1 . 1 18 18 VAL CG1 C 13 22.5 0.2 . . . . . . . 18 VAL CG1 . 51928 1 11 . 1 . 1 18 18 VAL CG2 C 13 21.2 0.2 . . . . . . . 18 VAL CG2 . 51928 1 12 . 1 . 1 19 19 PHE C C 13 173.1 0.2 . 1 . . . . . 19 PHE C . 51928 1 13 . 1 . 1 19 19 PHE CA C 13 55.9 0.2 . 1 . . . . . 19 PHE CA . 51928 1 14 . 1 . 1 19 19 PHE CB C 13 43.7 0.2 . 1 . . . . . 19 PHE CB . 51928 1 15 . 1 . 1 19 19 PHE CG C 13 138.7 0.2 . 1 . . . . . 19 PHE CG . 51928 1 16 . 1 . 1 19 19 PHE CD1 C 13 131.3 0.2 . . . . . . . 19 PHE CD1 . 51928 1 17 . 1 . 1 19 19 PHE CD2 C 13 131.3 0.2 . . . . . . . 19 PHE CD2 . 51928 1 18 . 1 . 1 20 20 PHE C C 13 174.5 0.2 . 1 . . . . . 20 PHE C . 51928 1 19 . 1 . 1 20 20 PHE CA C 13 57.2 0.2 . 1 . . . . . 20 PHE CA . 51928 1 20 . 1 . 1 20 20 PHE CB C 13 39.1 0.2 . 1 . . . . . 20 PHE CB . 51928 1 21 . 1 . 1 20 20 PHE CG C 13 139.1 0.2 . 1 . . . . . 20 PHE CG . 51928 1 22 . 1 . 1 20 20 PHE CD1 C 13 132.4 0.2 . . . . . . . 20 PHE CD1 . 51928 1 23 . 1 . 1 20 20 PHE CD2 C 13 132.4 0.2 . . . . . . . 20 PHE CD2 . 51928 1 24 . 1 . 1 20 20 PHE CE1 C 13 130.9 0.2 . . . . . . . 20 PHE CE1 . 51928 1 25 . 1 . 1 20 20 PHE CE2 C 13 130.9 0.2 . . . . . . . 20 PHE CE2 . 51928 1 26 . 1 . 1 20 20 PHE CZ C 13 127.4 0.2 . 1 . . . . . 20 PHE CZ . 51928 1 27 . 1 . 1 21 21 ALA C C 13 177.6 0.2 . 1 . . . . . 21 ALA C . 51928 1 28 . 1 . 1 21 21 ALA CA C 13 53.5 0.2 . 1 . . . . . 21 ALA CA . 51928 1 29 . 1 . 1 21 21 ALA CB C 13 20.4 0.2 . 1 . . . . . 21 ALA CB . 51928 1 30 . 1 . 1 23 23 ASP C C 13 176.6 0.2 . 1 . . . . . 23 ASP C . 51928 1 31 . 1 . 1 23 23 ASP CA C 13 54.3 0.2 . 1 . . . . . 23 ASP CA . 51928 1 32 . 1 . 1 23 23 ASP CB C 13 42.8 0.2 . 1 . . . . . 23 ASP CB . 51928 1 33 . 1 . 1 23 23 ASP CG C 13 179.7 0.2 . 1 . . . . . 23 ASP CG . 51928 1 34 . 1 . 1 24 24 VAL C C 13 177.1 0.2 . 1 . . . . . 24 VAL C . 51928 1 35 . 1 . 1 24 24 VAL CA C 13 60.9 0.2 . 1 . . . . . 24 VAL CA . 51928 1 36 . 1 . 1 24 24 VAL CB C 13 34.4 0.2 . 1 . . . . . 24 VAL CB . 51928 1 37 . 1 . 1 24 24 VAL CG1 C 13 21.2 0.2 . . . . . . . 24 VAL CG1 . 51928 1 38 . 1 . 1 24 24 VAL CG2 C 13 21.2 0.2 . . . . . . . 24 VAL CG2 . 51928 1 39 . 1 . 1 25 25 GLY C C 13 172.0 0.2 . 1 . . . . . 25 GLY C . 51928 1 40 . 1 . 1 25 25 GLY CA C 13 47.7 0.2 . 1 . . . . . 25 GLY CA . 51928 1 41 . 1 . 1 26 26 SER C C 13 173.0 0.2 . 1 . . . . . 26 SER C . 51928 1 42 . 1 . 1 26 26 SER CA C 13 57.3 0.2 . 1 . . . . . 26 SER CA . 51928 1 43 . 1 . 1 26 26 SER CB C 13 66.4 0.2 . 1 . . . . . 26 SER CB . 51928 1 44 . 1 . 1 27 27 ASN C C 13 173.7 0.2 . 1 . . . . . 27 ASN C . 51928 1 45 . 1 . 1 27 27 ASN CA C 13 52.8 0.2 . 1 . . . . . 27 ASN CA . 51928 1 46 . 1 . 1 27 27 ASN CB C 13 41.3 0.2 . 1 . . . . . 27 ASN CB . 51928 1 47 . 1 . 1 27 27 ASN CG C 13 174.9 0.2 . 1 . . . . . 27 ASN CG . 51928 1 48 . 1 . 1 28 28 LYS C C 13 173.8 0.2 . 1 . . . . . 28 LYS C . 51928 1 49 . 1 . 1 28 28 LYS CA C 13 56.1 0.2 . 1 . . . . . 28 LYS CA . 51928 1 50 . 1 . 1 28 28 LYS CB C 13 33.7 0.2 . 1 . . . . . 28 LYS CB . 51928 1 51 . 1 . 1 28 28 LYS CG C 13 27.0 0.2 . 1 . . . . . 28 LYS CG . 51928 1 52 . 1 . 1 28 28 LYS CD C 13 29.9 0.2 . 1 . . . . . 28 LYS CD . 51928 1 53 . 1 . 1 28 28 LYS CE C 13 42.2 0.2 . 1 . . . . . 28 LYS CE . 51928 1 54 . 1 . 1 29 29 GLY C C 13 172.1 0.2 . 1 . . . . . 29 GLY C . 51928 1 55 . 1 . 1 29 29 GLY CA C 13 44.2 0.2 . 1 . . . . . 29 GLY CA . 51928 1 56 . 1 . 1 30 30 ALA C C 13 175.5 0.2 . 1 . . . . . 30 ALA C . 51928 1 57 . 1 . 1 30 30 ALA CA C 13 50.4 0.2 . 1 . . . . . 30 ALA CA . 51928 1 58 . 1 . 1 30 30 ALA CB C 13 22.4 0.2 . 1 . . . . . 30 ALA CB . 51928 1 59 . 1 . 1 31 31 ILE C C 13 174.1 0.2 . 1 . . . . . 31 ILE C . 51928 1 60 . 1 . 1 31 31 ILE CA C 13 61.3 0.2 . 1 . . . . . 31 ILE CA . 51928 1 61 . 1 . 1 31 31 ILE CB C 13 41.5 0.2 . 1 . . . . . 31 ILE CB . 51928 1 62 . 1 . 1 31 31 ILE CG1 C 13 28.6 0.2 . 1 . . . . . 31 ILE CG1 . 51928 1 63 . 1 . 1 31 31 ILE CG2 C 13 18.1 0.2 . 1 . . . . . 31 ILE CG2 . 51928 1 64 . 1 . 1 31 31 ILE CD1 C 13 14.2 0.2 . 1 . . . . . 31 ILE CD1 . 51928 1 65 . 1 . 1 32 32 ILE C C 13 176.9 0.2 . 1 . . . . . 32 ILE C . 51928 1 66 . 1 . 1 32 32 ILE CA C 13 58.8 0.2 . 1 . . . . . 32 ILE CA . 51928 1 67 . 1 . 1 32 32 ILE CB C 13 42.0 0.2 . 1 . . . . . 32 ILE CB . 51928 1 68 . 1 . 1 32 32 ILE CG1 C 13 27.7 0.2 . 1 . . . . . 32 ILE CG1 . 51928 1 69 . 1 . 1 32 32 ILE CG2 C 13 17.8 0.2 . 1 . . . . . 32 ILE CG2 . 51928 1 70 . 1 . 1 32 32 ILE CD1 C 13 14.7 0.2 . 1 . . . . . 32 ILE CD1 . 51928 1 71 . 1 . 1 33 33 GLY C C 13 171.9 0.2 . 1 . . . . . 33 GLY C . 51928 1 72 . 1 . 1 33 33 GLY CA C 13 48.8 0.2 . 1 . . . . . 33 GLY CA . 51928 1 73 . 1 . 1 34 34 LEU C C 13 173.9 0.2 . 1 . . . . . 34 LEU C . 51928 1 74 . 1 . 1 34 34 LEU CA C 13 54.0 0.2 . 1 . . . . . 34 LEU CA . 51928 1 75 . 1 . 1 34 34 LEU CB C 13 46.7 0.2 . 1 . . . . . 34 LEU CB . 51928 1 76 . 1 . 1 34 34 LEU CG C 13 28.2 0.2 . 1 . . . . . 34 LEU CG . 51928 1 77 . 1 . 1 34 34 LEU CD1 C 13 25.7 0.2 . . . . . . . 34 LEU CD1 . 51928 1 78 . 1 . 1 34 34 LEU CD2 C 13 24.3 0.2 . . . . . . . 34 LEU CD2 . 51928 1 79 . 1 . 1 35 35 MET C C 13 173.6 0.2 . 1 . . . . . 35 MET C . 51928 1 80 . 1 . 1 35 35 MET CA C 13 54.3 0.2 . 1 . . . . . 35 MET CA . 51928 1 81 . 1 . 1 35 35 MET CB C 13 37.5 0.2 . 1 . . . . . 35 MET CB . 51928 1 82 . 1 . 1 35 35 MET CG C 13 31.3 0.2 . 1 . . . . . 35 MET CG . 51928 1 83 . 1 . 1 35 35 MET CE C 13 17.5 0.2 . 1 . . . . . 35 MET CE . 51928 1 84 . 1 . 1 36 36 VAL C C 13 174.4 0.2 . 1 . . . . . 36 VAL C . 51928 1 85 . 1 . 1 36 36 VAL CA C 13 60.4 0.2 . 1 . . . . . 36 VAL CA . 51928 1 86 . 1 . 1 36 36 VAL CB C 13 35.6 0.2 . 1 . . . . . 36 VAL CB . 51928 1 87 . 1 . 1 36 36 VAL CG1 C 13 23.2 0.2 . . . . . . . 36 VAL CG1 . 51928 1 88 . 1 . 1 36 36 VAL CG2 C 13 21.1 0.2 . . . . . . . 36 VAL CG2 . 51928 1 89 . 1 . 1 38 38 GLY C C 13 170.6 0.2 . 1 . . . . . 38 GLY C . 51928 1 90 . 1 . 1 38 38 GLY CA C 13 46.2 0.2 . 1 . . . . . 38 GLY CA . 51928 1 91 . 1 . 1 39 39 VAL C C 13 173.9 0.2 . 1 . . . . . 39 VAL C . 51928 1 92 . 1 . 1 39 39 VAL CA C 13 61.2 0.2 . 1 . . . . . 39 VAL CA . 51928 1 93 . 1 . 1 39 39 VAL CB C 13 35.3 0.2 . 1 . . . . . 39 VAL CB . 51928 1 94 . 1 . 1 39 39 VAL CG1 C 13 21.8 0.2 . . . . . . . 39 VAL CG1 . 51928 1 95 . 1 . 1 39 39 VAL CG2 C 13 21.8 0.2 . . . . . . . 39 VAL CG2 . 51928 1 stop_ save_