################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27980 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _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 correlation MAS' . . . 27980 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 2 2 ALA C C 13 175.91 0.2 . . . . . . . 2 A C . 27980 1 2 . 1 . 1 2 2 ALA CA C 13 52.81 0.2 . . . . . . . 2 A CA . 27980 1 3 . 1 . 1 2 2 ALA CB C 13 19.81 0.2 . . . . . . . 2 A CB . 27980 1 4 . 1 . 1 4 4 PHE CA C 13 58.21 0.2 . . . . . . . 4 F CA . 27980 1 5 . 1 . 1 4 4 PHE CB C 13 41.61 0.2 . . . . . . . 4 F CB . 27980 1 6 . 1 . 1 9 9 GLY C C 13 173.11 0.2 . . . . . . . 9 G C . 27980 1 7 . 1 . 1 9 9 GLY CA C 13 45.81 0.2 . . . . . . . 9 G CA . 27980 1 8 . 1 . 1 12 12 VAL C C 13 175.91 0.2 . . . . . . . 12 V C . 27980 1 9 . 1 . 1 12 12 VAL CA C 13 62.71 0.2 . . . . . . . 12 V CA . 27980 1 10 . 1 . 1 12 12 VAL CB C 13 33.01 0.2 . . . . . . . 12 V CB . 27980 1 11 . 1 . 1 13 13 HIS C C 13 173.61 0.2 . . . . . . . 13 H C . 27980 1 12 . 1 . 1 13 13 HIS CA C 13 54.51 0.2 . . . . . . . 13 H CA . 27980 1 13 . 1 . 1 13 13 HIS CB C 13 32.41 0.2 . . . . . . . 13 H CB . 27980 1 14 . 1 . 1 14 14 HIS C C 13 174.71 0.2 . . . . . . . 14 H C . 27980 1 15 . 1 . 1 14 14 HIS CA C 13 54.91 0.2 . . . . . . . 14 H CA . 27980 1 16 . 1 . 1 14 14 HIS CB C 13 32.81 0.2 . . . . . . . 14 H CB . 27980 1 17 . 1 . 1 17 17 LEU C C 13 173.21 0.2 . . . . . . . 17 L C . 27980 1 18 . 1 . 1 17 17 LEU CA C 13 54.11 0.2 . . . . . . . 17 L CA . 27980 1 19 . 1 . 1 17 17 LEU CB C 13 45.31 0.2 . . . . . . . 17 L CB . 27980 1 20 . 1 . 1 18 18 VAL C C 13 174.11 0.2 . . . . . . . 18 V C . 27980 1 21 . 1 . 1 18 18 VAL CA C 13 60.71 0.2 . . . . . . . 18 V CA . 27980 1 22 . 1 . 1 18 18 VAL CB C 13 35.71 0.2 . . . . . . . 18 V CB . 27980 1 23 . 1 . 1 19 19 PHE C C 13 173.41 0.2 . . . . . . . 19 F C . 27980 1 24 . 1 . 1 19 19 PHE CA C 13 56.11 0.2 . . . . . . . 19 F CA . 27980 1 25 . 1 . 1 19 19 PHE CB C 13 43.31 0.2 . . . . . . . 19 F CB . 27980 1 26 . 1 . 1 20 20 PHE C C 13 173.51 0.2 . . . . . . . 20 F C . 27980 1 27 . 1 . 1 20 20 PHE CA C 13 56.71 0.2 . . . . . . . 20 F CA . 27980 1 28 . 1 . 1 20 20 PHE CB C 13 44.71 0.2 . . . . . . . 20 F CB . 27980 1 29 . 1 . 1 21 21 ALA C C 13 175.21 0.2 . . . . . . . 21 A C . 27980 1 30 . 1 . 1 21 21 ALA CA C 13 50.71 0.2 . . . . . . . 21 A CA . 27980 1 31 . 1 . 1 21 21 ALA CB C 13 23.41 0.2 . . . . . . . 21 A CB . 27980 1 32 . 1 . 1 23 23 ASP C C 13 176.51 0.2 . . . . . . . 23 D C . 27980 1 33 . 1 . 1 23 23 ASP CA C 13 53.11 0.2 . . . . . . . 23 D CA . 27980 1 34 . 1 . 1 23 23 ASP CB C 13 42.31 0.2 . . . . . . . 23 D CB . 27980 1 35 . 1 . 1 24 24 VAL C C 13 176.01 0.2 . . . . . . . 24 V C . 27980 1 36 . 1 . 1 24 24 VAL CA C 13 64.41 0.2 . . . . . . . 24 V CA . 27980 1 37 . 1 . 1 24 24 VAL CB C 13 32.31 0.2 . . . . . . . 24 V CB . 27980 1 38 . 1 . 1 25 25 GLY C C 13 173.01 0.2 . . . . . . . 25 G C . 27980 1 39 . 1 . 1 25 25 GLY CA C 13 45.91 0.2 . . . . . . . 25 G CA . 27980 1 40 . 1 . 1 26 26 SER C C 13 174.61 0.2 . . . . . . . 26 S C . 27980 1 41 . 1 . 1 26 26 SER CA C 13 57.41 0.2 . . . . . . . 26 S CA . 27980 1 42 . 1 . 1 26 26 SER CB C 13 63.91 0.2 . . . . . . . 26 S CB . 27980 1 43 . 1 . 1 29 29 GLY C C 13 173.21 0.2 . . . . . . . 29 G C . 27980 1 44 . 1 . 1 29 29 GLY CA C 13 45.41 0.2 . . . . . . . 29 G CA . 27980 1 45 . 1 . 1 30 30 ALA C C 13 175.11 0.2 . . . . . . . 30 A C . 27980 1 46 . 1 . 1 30 30 ALA CA C 13 51.11 0.2 . . . . . . . 30 A CA . 27980 1 47 . 1 . 1 30 30 ALA CB C 13 23.01 0.2 . . . . . . . 30 A CB . 27980 1 48 . 1 . 1 31 31 ILE C C 13 174.51 0.2 . . . . . . . 31 I C . 27980 1 49 . 1 . 1 31 31 ILE CA C 13 60.41 0.2 . . . . . . . 31 I CA . 27980 1 50 . 1 . 1 31 31 ILE CB C 13 41.61 0.2 . . . . . . . 31 I CB . 27980 1 51 . 1 . 1 32 32 ILE C C 13 174.21 0.2 . . . . . . . 32 I C . 27980 1 52 . 1 . 1 32 32 ILE CA C 13 59.91 0.2 . . . . . . . 32 I CA . 27980 1 53 . 1 . 1 32 32 ILE CB C 13 41.91 0.2 . . . . . . . 32 I CB . 27980 1 54 . 1 . 1 33 33 GLY C C 13 171.11 0.2 . . . . . . . 33 G C . 27980 1 55 . 1 . 1 33 33 GLY CA C 13 44.61 0.2 . . . . . . . 33 G CA . 27980 1 56 . 1 . 1 34 34 LEU C C 13 174.41 0.2 . . . . . . . 34 L C . 27980 1 57 . 1 . 1 34 34 LEU CA C 13 53.71 0.2 . . . . . . . 34 L CA . 27980 1 58 . 1 . 1 34 34 LEU CB C 13 46.31 0.2 . . . . . . . 34 L CB . 27980 1 59 . 1 . 1 36 36 VAL C C 13 174.31 0.2 . . . . . . . 36 V C . 27980 1 60 . 1 . 1 36 36 VAL CA C 13 60.11 0.2 . . . . . . . 36 V CA . 27980 1 61 . 1 . 1 36 36 VAL CB C 13 35.81 0.2 . . . . . . . 36 V CB . 27980 1 62 . 1 . 1 37 37 GLY C C 13 171.51 0.2 . . . . . . . 37 G C . 27980 1 63 . 1 . 1 37 37 GLY CA C 13 45.41 0.2 . . . . . . . 37 G CA . 27980 1 64 . 1 . 1 38 38 GLY C C 13 171.31 0.2 . . . . . . . 38 G C . 27980 1 65 . 1 . 1 38 38 GLY CA C 13 46.01 0.2 . . . . . . . 38 G CA . 27980 1 66 . 1 . 1 39 39 VAL C C 13 174.01 0.2 . . . . . . . 39 V C . 27980 1 67 . 1 . 1 39 39 VAL CA C 13 59.81 0.2 . . . . . . . 39 V CA . 27980 1 68 . 1 . 1 39 39 VAL CB C 13 36.51 0.2 . . . . . . . 39 V CB . 27980 1 69 . 1 . 1 40 40 VAL C C 13 174.41 0.2 . . . . . . . 40 V C . 27980 1 70 . 1 . 1 40 40 VAL CA C 13 61.01 0.2 . . . . . . . 40 V CA . 27980 1 71 . 1 . 1 40 40 VAL CB C 13 35.31 0.2 . . . . . . . 40 V CB . 27980 1 72 . 1 . 1 41 41 ILE C C 13 174.21 0.2 . . . . . . . 41 I C . 27980 1 73 . 1 . 1 41 41 ILE CA C 13 61.21 0.2 . . . . . . . 41 I CA . 27980 1 74 . 1 . 1 41 41 ILE CB C 13 40.81 0.2 . . . . . . . 41 I CB . 27980 1 stop_ save_