################################### # 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 18184 _Assigned_chem_shift_list.ID 1 _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 . _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 PARISxy' . . . 18184 1 2 '13c-13C PDSD' . . . 18184 1 3 SPECIFIC-NCA . . . 18184 1 4 SPECIFIC-NCO . . . 18184 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 MET CA C 13 54.8 . . . . . . . 1 MET CA 2 18184 1 2 . 1 1 1 1 MET CB C 13 32.3 . . . . . . . 1 MET CB 2 18184 1 3 . 1 1 1 1 MET CG C 13 30.7 . . . . . . . 1 MET CG 1 18184 1 4 . 1 1 1 1 MET CE C 13 17.2 . . . . . . . 1 MET CE 1 18184 1 5 . 1 1 2 2 ALA C C 13 175.4 . . . . . . . 2 ALA CO 3 18184 1 6 . 1 1 2 2 ALA CA C 13 51.2 . . . . . . . 2 ALA CA 4 18184 1 7 . 1 1 2 2 ALA CB C 13 23.5 . . . . . . . 2 ALA CB 3 18184 1 8 . 1 1 2 2 ALA N N 15 123.4 . . . . . . . 2 ALA N 2 18184 1 9 . 1 1 3 3 ALA C C 13 175.4 . . . . . . . 3 ALA C0 3 18184 1 10 . 1 1 3 3 ALA CA C 13 51.1 . . . . . . . 3 ALA CA 4 18184 1 11 . 1 1 3 3 ALA CB C 13 23.6 . . . . . . . 3 ALA CB 3 18184 1 12 . 1 1 3 3 ALA N N 15 120.7 . . . . . . . 3 ALA N 2 18184 1 13 . 1 1 4 4 VAL C C 13 172.6 . . . . . . . 4 VAL CO 3 18184 1 14 . 1 1 4 4 VAL CA C 13 59.5 . . . . . . . 4 VAL CA 4 18184 1 15 . 1 1 4 4 VAL CB C 13 35.9 . . . . . . . 4 VAL CB 3 18184 1 16 . 1 1 4 4 VAL N N 15 115.8 . . . . . . . 4 VAL N 2 18184 1 17 . 1 1 4 4 VAL CG1 C 13 21.2 . . . . . . . 4 VAL CG 1 18184 1 18 . 1 1 5 5 ALA C C 13 176.0 . . . . . . . 5 ALA CO 3 18184 1 19 . 1 1 5 5 ALA CA C 13 51.2 . . . . . . . 5 ALA CA 4 18184 1 20 . 1 1 5 5 ALA CB C 13 23.6 . . . . . . . 5 ALA CB 3 18184 1 21 . 1 1 5 5 ALA N N 15 124.1 . . . . . . . 5 ALA N 2 18184 1 22 . 1 1 6 6 GLY C C 13 169.7 . . . . . . . 6 GLY CO 3 18184 1 23 . 1 1 6 6 GLY CA C 13 47.2 . . . . . . . 6 GLY CA 3 18184 1 24 . 1 1 6 6 GLY N N 15 106.4 . . . . . . . 6 GLY N 2 18184 1 25 . 1 1 7 7 LEU C C 13 173.4 . . . . . . . 7 LEU CO 3 18184 1 26 . 1 1 7 7 LEU CA C 13 52.9 . . . . . . . 7 LEU CA 4 18184 1 27 . 1 1 7 7 LEU CB C 13 46.8 . . . . . . . 7 LEU CB 3 18184 1 28 . 1 1 7 7 LEU CD1 C 13 23.2 . . . . . . . 7 LEU CD 1 18184 1 29 . 1 1 7 7 LEU CD2 C 13 23.2 . . . . . . . 7 LEU CD 1 18184 1 30 . 1 1 7 7 LEU CG C 13 26.8 . . . . . . . 7 LEU CG1 1 18184 1 31 . 1 1 7 7 LEU N N 15 116.1 . . . . . . . 7 LEU N 2 18184 1 32 . 1 1 8 8 TYR C C 13 175.2 . . . . . . . 8 TYR CO 3 18184 1 33 . 1 1 8 8 TYR CA C 13 55.7 . . . . . . . 8 TYR CA 4 18184 1 34 . 1 1 8 8 TYR CB C 13 46.8 . . . . . . . 8 TYR CB 3 18184 1 35 . 1 1 8 8 TYR N N 15 116.2 . . . . . . . 8 TYR N 2 18184 1 36 . 1 1 9 9 GLY C C 13 170.5 . . . . . . . 9 GLY CO 3 18184 1 37 . 1 1 9 9 GLY CA C 13 46.0 . . . . . . . 9 GLY CA 4 18184 1 38 . 1 1 9 9 GLY N N 15 104.5 . . . . . . . 9 GLY N 2 18184 1 39 . 1 1 10 10 LEU C C 13 175.3 . . . . . . . 10 LEU CO 3 18184 1 40 . 1 1 10 10 LEU CA C 13 54.7 . . . . . . . 10 LEU CA 4 18184 1 41 . 1 1 10 10 LEU CB C 13 45.7 . . . . . . . 10 LEU CB 3 18184 1 42 . 1 1 10 10 LEU CD1 C 13 23.7 . . . . . . . 10 LEU CD 1 18184 1 43 . 1 1 10 10 LEU CD2 C 13 23.7 . . . . . . . 10 LEU CD 1 18184 1 44 . 1 1 10 10 LEU N N 15 119.5 . . . . . . . 10 LEU N 2 18184 1 45 . 1 1 10 10 LEU CG C 13 26.6 . . . . . . . 10 LEU CG1 1 18184 1 46 . 1 1 11 11 GLY C C 13 170.6 . . . . . . . 11 GLY CO 3 18184 1 47 . 1 1 11 11 GLY CA C 13 46.1 . . . . . . . 11 GLY CA 4 18184 1 48 . 1 1 11 11 GLY N N 15 104.9 . . . . . . . 11 GLY N 2 18184 1 49 . 1 1 12 12 GLU C C 13 171.7 . . . . . . . 12 GLU CO 3 18184 1 50 . 1 1 12 12 GLU CA C 13 54.6 . . . . . . . 12 GLU CA 4 18184 1 51 . 1 1 12 12 GLU CB C 13 29.8 . . . . . . . 12 GLU CB 3 18184 1 52 . 1 1 12 12 GLU CG C 13 34.0 . . . . . . . 12 GLU CG 1 18184 1 53 . 1 1 12 12 GLU CD C 13 180.0 . . . . . . . 12 GLU CD 1 18184 1 54 . 1 1 12 12 GLU N N 15 122.4 . . . . . . . 12 GLU N 2 18184 1 stop_ save_