################################### # 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 34838 _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 $chem_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 'DARR 20 ms' . . . 34838 1 2 'DARR 150 ms' . . . 34838 1 3 NCA . . . 34838 1 4 NCO . . . 34838 1 5 'DARR 20 ms' . . . 34838 1 6 CHHP . . . 34838 1 7 'PAIN 6 ms' . . . 34838 1 8 CHHC . . . 34838 1 9 CHHC . . . 34838 1 10 'DARR 450 ms' . . . 34838 1 11 'DARR 150 ms' . . . 34838 1 12 NCO . . . 34838 1 13 NCA . . . 34838 1 14 'DARR 20 ms' . . . 34838 1 15 'DARR 20 ms' . . . 34838 1 16 PDSD . . . 34838 1 17 'PAR 8 ms' . . . 34838 1 18 'DARR 150 ms' . . . 34838 1 19 '31P DP' . . . 34838 1 20 '31P PDSD' . . . 34838 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 1 1 VAL C C 13 170.446 0.400 . 1 . . . . A 1 VAL C . 34838 1 2 . 1 . 1 1 1 VAL CA C 13 60.444 0.400 . 1 . . . . A 1 VAL CA . 34838 1 3 . 1 . 1 1 1 VAL CB C 13 32.677 0.400 . 1 . . . . A 1 VAL CB . 34838 1 4 . 1 . 1 1 1 VAL CG1 C 13 19.694 0.400 . 1 . . . . A 1 VAL CG1 . 34838 1 5 . 1 . 1 1 1 VAL CG2 C 13 18.468 0.400 . 1 . . . . A 1 VAL CG2 . 34838 1 6 . 1 . 1 2 2 ALA C C 13 173.598 0.400 . 1 . . . . A 2 ALA C . 34838 1 7 . 1 . 1 2 2 ALA CA C 13 49.184 0.400 . 1 . . . . A 2 ALA CA . 34838 1 8 . 1 . 1 2 2 ALA CB C 13 22.888 0.400 . 1 . . . . A 2 ALA CB . 34838 1 9 . 1 . 1 3 3 GLN C C 13 173.164 0.400 . 1 . . . . A 3 GLN C . 34838 1 10 . 1 . 1 3 3 GLN CA C 13 53.450 0.400 . 1 . . . . A 3 GLN CA . 34838 1 11 . 1 . 1 3 3 GLN CB C 13 31.700 0.400 . 1 . . . . A 3 GLN CB . 34838 1 12 . 1 . 1 3 3 GLN CG C 13 32.361 0.400 . 1 . . . . A 3 GLN CG . 34838 1 13 . 1 . 1 4 4 ALA C C 13 174.689 0.400 . 1 . . . . A 4 ALA C . 34838 1 14 . 1 . 1 4 4 ALA CA C 13 48.875 0.400 . 1 . . . . A 4 ALA CA . 34838 1 15 . 1 . 1 4 4 ALA CB C 13 23.422 0.400 . 1 . . . . A 4 ALA CB . 34838 1 16 . 1 . 1 5 5 GLN C C 13 174.186 0.400 . 1 . . . . A 5 GLN C . 34838 1 17 . 1 . 1 5 5 GLN CA C 13 53.706 0.400 . 1 . . . . A 5 GLN CA . 34838 1 18 . 1 . 1 5 5 GLN CB C 13 31.380 0.400 . 1 . . . . A 5 GLN CB . 34838 1 19 . 1 . 1 5 5 GLN CG C 13 31.342 0.400 . 1 . . . . A 5 GLN CG . 34838 1 20 . 1 . 1 6 6 ILE C C 13 173.973 0.400 . 1 . . . . A 6 ILE C . 34838 1 21 . 1 . 1 6 6 ILE CA C 13 59.450 0.400 . 1 . . . . A 6 ILE CA . 34838 1 22 . 1 . 1 6 6 ILE CB C 13 41.632 0.400 . 1 . . . . A 6 ILE CB . 34838 1 23 . 1 . 1 6 6 ILE CG1 C 13 28.037 0.400 . 1 . . . . A 6 ILE CG1 . 34838 1 24 . 1 . 1 6 6 ILE CG2 C 13 16.038 0.400 . 1 . . . . A 6 ILE CG2 . 34838 1 25 . 1 . 1 6 6 ILE CD1 C 13 14.485 0.400 . 1 . . . . A 6 ILE CD1 . 34838 1 26 . 1 . 1 7 7 ASN C C 13 172.203 0.400 . 1 . . . . A 7 ASN C . 34838 1 27 . 1 . 1 7 7 ASN CA C 13 52.243 0.400 . 1 . . . . A 7 ASN CA . 34838 1 28 . 1 . 1 7 7 ASN CB C 13 41.200 0.400 . 1 . . . . A 7 ASN CB . 34838 1 29 . 1 . 1 8 8 ILE C C 13 176.413 0.400 . 1 . . . . A 8 ILE C . 34838 1 30 . 1 . 1 8 8 ILE CA C 13 58.711 0.400 . 1 . . . . A 8 ILE CA . 34838 1 31 . 1 . 1 8 8 ILE CB C 13 40.250 0.400 . 1 . . . . A 8 ILE CB . 34838 1 32 . 1 . 1 8 8 ILE CG1 C 13 26.607 0.400 . 1 . . . . A 8 ILE CG1 . 34838 1 33 . 1 . 1 8 8 ILE CG2 C 13 17.885 0.400 . 1 . . . . A 8 ILE CG2 . 34838 1 34 . 1 . 1 8 8 ILE CD1 C 13 13.250 0.400 . 1 . . . . A 8 ILE CD1 . 34838 1 35 . 11 . 2 1 1 G C8 C 13 131.001 0.400 . 1 . . . . R 1 G C8 . 34838 1 36 . 11 . 2 2 2 U C6 C 13 143.857 0.400 . 1 . . . . R 2 U C6 . 34838 1 37 . 11 . 2 3 3 C C6 C 13 138.397 0.400 . 1 . . . . R 3 C C6 . 34838 1 38 . 11 . 2 4 4 A C2 C 13 152.027 0.400 . 1 . . . . R 4 A C2 . 34838 1 39 . 11 . 2 4 4 A C8 C 13 142.084 0.400 . 1 . . . . R 4 A C8 . 34838 1 stop_ save_