################################### # 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 19062 _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 '1D DQ-DRAWS' . . . 19062 1 2 REDOR . . . 19062 1 3 ZF-TEDOR . . . 19062 1 4 '2D PDSD' . . . 19062 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 TYR C C 13 172.000 0.02 . 1 . . . A 1 TYR C . 19062 1 2 . 1 1 1 1 TYR CA C 13 56.300 0.02 . 1 . . . A 1 TYR CA . 19062 1 3 . 1 1 1 1 TYR CB C 13 36.500 0.02 . 1 . . . A 1 TYR CB . 19062 1 4 . 1 1 1 1 TYR CG C 13 124.500 0.02 . 1 . . . A 1 TYR CG . 19062 1 5 . 1 1 1 1 TYR CD1 C 13 134.500 0.02 . 3 . . . A 1 TYR CD1 . 19062 1 6 . 1 1 1 1 TYR CD2 C 13 133.400 0.02 . 3 . . . A 1 TYR CD2 . 19062 1 7 . 1 1 1 1 TYR CE1 C 13 118.700 0.02 . 3 . . . A 1 TYR CE1 . 19062 1 8 . 1 1 1 1 TYR CE2 C 13 117.800 0.02 . 3 . . . A 1 TYR CE2 . 19062 1 9 . 1 1 1 1 TYR CZ C 13 160.000 0.02 . 1 . . . A 1 TYR CZ . 19062 1 10 . 1 1 1 1 TYR N N 15 39.200 0.02 . 1 . . . A 1 TYR N . 19062 1 11 . 1 1 2 2 THR C C 13 173.500 0.02 . 1 . . . A 2 THR C . 19062 1 12 . 1 1 2 2 THR CA C 13 62.600 0.02 . 1 . . . A 2 THR CA . 19062 1 13 . 1 1 2 2 THR CB C 13 72.500 0.02 . 1 . . . A 2 THR CB . 19062 1 14 . 1 1 2 2 THR CG2 C 13 20.000 0.02 . 1 . . . A 2 THR CG2 . 19062 1 15 . 1 1 2 2 THR N N 15 117.000 0.02 . 1 . . . A 2 THR N . 19062 1 16 . 1 1 3 3 ILE C C 13 174.100 0.02 . 1 . . . A 3 ILE C . 19062 1 17 . 1 1 3 3 ILE CA C 13 60.200 0.02 . 1 . . . A 3 ILE CA . 19062 1 18 . 1 1 3 3 ILE CB C 13 41.800 0.02 . 1 . . . A 3 ILE CB . 19062 1 19 . 1 1 3 3 ILE CG1 C 13 28.200 0.02 . 1 . . . A 3 ILE CG1 . 19062 1 20 . 1 1 3 3 ILE CG2 C 13 17.000 0.02 . 1 . . . A 3 ILE CG2 . 19062 1 21 . 1 1 3 3 ILE CD1 C 13 14.600 0.02 . 1 . . . A 3 ILE CD1 . 19062 1 22 . 1 1 3 3 ILE N N 15 127.000 0.02 . 1 . . . A 3 ILE N . 19062 1 23 . 1 1 4 4 ALA C C 13 174.500 0.02 . 1 . . . A 4 ALA C . 19062 1 24 . 1 1 4 4 ALA CA C 13 49.900 0.02 . 1 . . . A 4 ALA CA . 19062 1 25 . 1 1 4 4 ALA CB C 13 22.100 0.02 . 1 . . . A 4 ALA CB . 19062 1 26 . 1 1 4 4 ALA N N 15 128.000 0.02 . 1 . . . A 4 ALA N . 19062 1 27 . 1 1 5 5 ALA C C 13 173.300 0.02 . 1 . . . A 5 ALA C . 19062 1 28 . 1 1 5 5 ALA CA C 13 50.300 0.02 . 1 . . . A 5 ALA CA . 19062 1 29 . 1 1 5 5 ALA CB C 13 22.900 0.02 . 1 . . . A 5 ALA CB . 19062 1 30 . 1 1 5 5 ALA N N 15 125.100 0.02 . 1 . . . A 5 ALA N . 19062 1 31 . 1 1 6 6 LEU C C 13 174.200 0.02 . 1 . . . A 6 LEU C . 19062 1 32 . 1 1 6 6 LEU CA C 13 54.400 0.02 . 1 . . . A 6 LEU CA . 19062 1 33 . 1 1 6 6 LEU CB C 13 45.500 0.02 . 1 . . . A 6 LEU CB . 19062 1 34 . 1 1 6 6 LEU CG C 13 29.400 0.02 . 1 . . . A 6 LEU CG . 19062 1 35 . 1 1 6 6 LEU CD1 C 13 23.900 0.02 . 2 . . . A 6 LEU CD1 . 19062 1 36 . 1 1 6 6 LEU CD2 C 13 28.200 0.02 . 2 . . . A 6 LEU CD2 . 19062 1 37 . 1 1 6 6 LEU N N 15 127.000 0.02 . 1 . . . A 6 LEU N . 19062 1 38 . 1 1 7 7 LEU C C 13 173.900 0.02 . 1 . . . A 7 LEU C . 19062 1 39 . 1 1 7 7 LEU CA C 13 54.100 0.02 . 1 . . . A 7 LEU CA . 19062 1 40 . 1 1 7 7 LEU CB C 13 44.300 0.02 . 1 . . . A 7 LEU CB . 19062 1 41 . 1 1 7 7 LEU CG C 13 29.900 0.02 . 1 . . . A 7 LEU CG . 19062 1 42 . 1 1 7 7 LEU CD1 C 13 27.700 0.02 . 2 . . . A 7 LEU CD1 . 19062 1 43 . 1 1 7 7 LEU CD2 C 13 25.300 0.02 . 2 . . . A 7 LEU CD2 . 19062 1 44 . 1 1 7 7 LEU N N 15 127.500 0.02 . 1 . . . A 7 LEU N . 19062 1 45 . 1 1 8 8 SER C C 13 173.600 0.02 . 1 . . . A 8 SER C . 19062 1 46 . 1 1 8 8 SER CA C 13 55.400 0.02 . 1 . . . A 8 SER CA . 19062 1 47 . 1 1 8 8 SER CB C 13 63.200 0.02 . 1 . . . A 8 SER CB . 19062 1 48 . 1 1 8 8 SER N N 15 117.200 0.02 . 1 . . . A 8 SER N . 19062 1 49 . 1 1 9 9 PRO C C 13 174.800 0.02 . 1 . . . A 9 PRO C . 19062 1 50 . 1 1 9 9 PRO CA C 13 62.600 0.02 . 1 . . . A 9 PRO CA . 19062 1 51 . 1 1 9 9 PRO CB C 13 32.600 0.02 . 1 . . . A 9 PRO CB . 19062 1 52 . 1 1 9 9 PRO CG C 13 28.000 0.02 . 1 . . . A 9 PRO CG . 19062 1 53 . 1 1 9 9 PRO CD C 13 49.600 0.02 . 1 . . . A 9 PRO CD . 19062 1 54 . 1 1 9 9 PRO N N 15 135.800 0.02 . 1 . . . A 9 PRO N . 19062 1 55 . 1 1 10 10 TYR C C 13 173.600 0.02 . 1 . . . A 10 TYR C . 19062 1 56 . 1 1 10 10 TYR CA C 13 57.700 0.02 . 1 . . . A 10 TYR CA . 19062 1 57 . 1 1 10 10 TYR CB C 13 43.800 0.02 . 1 . . . A 10 TYR CB . 19062 1 58 . 1 1 10 10 TYR CG C 13 128.700 0.02 . 1 . . . A 10 TYR CG . 19062 1 59 . 1 1 10 10 TYR CD1 C 13 133.600 0.02 . 3 . . . A 10 TYR CD1 . 19062 1 60 . 1 1 10 10 TYR CD2 C 13 133.600 0.02 . 3 . . . A 10 TYR CD2 . 19062 1 61 . 1 1 10 10 TYR CE1 C 13 118.300 0.02 . 3 . . . A 10 TYR CE1 . 19062 1 62 . 1 1 10 10 TYR CE2 C 13 118.300 0.02 . 3 . . . A 10 TYR CE2 . 19062 1 63 . 1 1 10 10 TYR CZ C 13 157.400 0.02 . 1 . . . A 10 TYR CZ . 19062 1 64 . 1 1 10 10 TYR N N 15 127.300 0.02 . 1 . . . A 10 TYR N . 19062 1 65 . 1 1 11 11 SER C C 13 181.900 0.02 . 1 . . . A 11 SER C . 19062 1 66 . 1 1 11 11 SER CA C 13 57.800 0.02 . 1 . . . A 11 SER CA . 19062 1 67 . 1 1 11 11 SER CB C 13 000.000 0.00 . 1 . . . A 11 SER CB . 19062 1 68 . 1 1 11 11 SER N N 15 000.000 0.00 . 1 . . . A 11 SER N . 19062 1 stop_ save_