################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 19157 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zpk/ebi/shifts.mr.txt.csh' _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' 1 $sample_1 solid 19157 1 2 REDOR 1 $sample_1 solid 19157 1 3 ZF-TEDOR 1 $sample_1 solid 19157 1 4 '2D PDSD' 1 $sample_1 solid 19157 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 13 172.0 0.02 . 1 . 1 . . 1 TYR C . 19157 1 2 . 1 1 1 1 TYR CA C 13 56.3 0.02 . 1 . 2 . . 1 TYR CA . 19157 1 3 . 1 1 1 1 TYR CB C 13 36.5 0.02 . 1 . 3 . . 1 TYR CB . 19157 1 4 . 1 1 1 1 TYR CG C 13 124.5 0.02 . 1 . 4 . . 1 TYR CG . 19157 1 5 . 1 1 1 1 TYR CZ C 13 160.0 0.02 . 1 . 9 . . 1 TYR CZ . 19157 1 6 . 1 1 2 2 THR C C 13 173.5 0.02 . 1 . 11 . . 2 THR C . 19157 1 7 . 1 1 2 2 THR CA C 13 62.6 0.02 . 1 . 12 . . 2 THR CA . 19157 1 8 . 1 1 2 2 THR CB C 13 72.5 0.02 . 1 . 13 . . 2 THR CB . 19157 1 9 . 1 1 2 2 THR CG2 C 13 20.0 0.02 . 1 . 14 . . 2 THR CG2 . 19157 1 10 . 1 1 2 2 THR N N 15 117.0 0.02 . 1 . 15 . . 2 THR N . 19157 1 11 . 1 1 3 3 ILE C C 13 174.1 0.02 . 1 . 16 . . 3 ILE C . 19157 1 12 . 1 1 3 3 ILE CA C 13 60.2 0.02 . 1 . 17 . . 3 ILE CA . 19157 1 13 . 1 1 3 3 ILE CB C 13 41.8 0.02 . 1 . 18 . . 3 ILE CB . 19157 1 14 . 1 1 3 3 ILE CG1 C 13 28.2 0.02 . 1 . 19 . . 3 ILE CG1 . 19157 1 15 . 1 1 3 3 ILE CG2 C 13 17.0 0.02 . 1 . 20 . . 3 ILE CG2 . 19157 1 16 . 1 1 3 3 ILE CD1 C 13 14.6 0.02 . 1 . 21 . . 3 ILE CD1 . 19157 1 17 . 1 1 3 3 ILE N N 15 127.0 0.02 . 1 . 22 . . 3 ILE N . 19157 1 18 . 1 1 4 4 ALA C C 13 174.5 0.02 . 1 . 23 . . 4 ALA C . 19157 1 19 . 1 1 4 4 ALA CA C 13 49.9 0.02 . 1 . 24 . . 4 ALA CA . 19157 1 20 . 1 1 4 4 ALA CB C 13 22.1 0.02 . 1 . 25 . . 4 ALA CB . 19157 1 21 . 1 1 4 4 ALA N N 15 128.0 0.02 . 1 . 26 . . 4 ALA N . 19157 1 22 . 1 1 5 5 ALA C C 13 173.3 0.02 . 1 . 27 . . 5 ALA C . 19157 1 23 . 1 1 5 5 ALA CA C 13 50.3 0.02 . 1 . 28 . . 5 ALA CA . 19157 1 24 . 1 1 5 5 ALA CB C 13 22.9 0.02 . 1 . 29 . . 5 ALA CB . 19157 1 25 . 1 1 5 5 ALA N N 15 125.1 0.02 . 1 . 30 . . 5 ALA N . 19157 1 26 . 1 1 6 6 LEU C C 13 174.2 0.02 . 1 . 31 . . 6 LEU C . 19157 1 27 . 1 1 6 6 LEU CA C 13 54.4 0.02 . 1 . 32 . . 6 LEU CA . 19157 1 28 . 1 1 6 6 LEU CB C 13 45.5 0.02 . 1 . 33 . . 6 LEU CB . 19157 1 29 . 1 1 6 6 LEU CG C 13 29.4 0.02 . 1 . 34 . . 6 LEU CG . 19157 1 30 . 1 1 6 6 LEU CD1 C 13 23.9 0.02 . 2 . 35 . . 6 LEU CD1 . 19157 1 31 . 1 1 6 6 LEU CD2 C 13 28.2 0.02 . 2 . 36 . . 6 LEU CD2 . 19157 1 32 . 1 1 6 6 LEU N N 15 127.0 0.02 . 1 . 37 . . 6 LEU N . 19157 1 33 . 1 1 7 7 LEU C C 13 173.9 0.02 . 1 . 38 . . 7 LEU C . 19157 1 34 . 1 1 7 7 LEU CA C 13 54.1 0.02 . 1 . 39 . . 7 LEU CA . 19157 1 35 . 1 1 7 7 LEU CB C 13 44.3 0.02 . 1 . 40 . . 7 LEU CB . 19157 1 36 . 1 1 7 7 LEU CG C 13 29.9 0.02 . 1 . 41 . . 7 LEU CG . 19157 1 37 . 1 1 7 7 LEU CD1 C 13 27.7 0.02 . 2 . 42 . . 7 LEU CD1 . 19157 1 38 . 1 1 7 7 LEU CD2 C 13 25.3 0.02 . 2 . 43 . . 7 LEU CD2 . 19157 1 39 . 1 1 7 7 LEU N N 15 127.5 0.02 . 1 . 44 . . 7 LEU N . 19157 1 40 . 1 1 8 8 SER C C 13 173.6 0.02 . 1 . 45 . . 8 SER C . 19157 1 41 . 1 1 8 8 SER CA C 13 55.4 0.02 . 1 . 46 . . 8 SER CA . 19157 1 42 . 1 1 8 8 SER CB C 13 63.2 0.02 . 1 . 47 . . 8 SER CB . 19157 1 43 . 1 1 8 8 SER N N 15 117.2 0.02 . 1 . 48 . . 8 SER N . 19157 1 44 . 1 1 9 9 PRO C C 13 174.8 0.02 . 1 . 49 . . 9 PRO C . 19157 1 45 . 1 1 9 9 PRO CA C 13 62.6 0.02 . 1 . 50 . . 9 PRO CA . 19157 1 46 . 1 1 9 9 PRO CB C 13 32.6 0.02 . 1 . 51 . . 9 PRO CB . 19157 1 47 . 1 1 9 9 PRO CG C 13 28.0 0.02 . 1 . 52 . . 9 PRO CG . 19157 1 48 . 1 1 9 9 PRO CD C 13 49.6 0.02 . 1 . 53 . . 9 PRO CD . 19157 1 49 . 1 1 9 9 PRO N N 15 135.8 0.02 . 1 . 54 . . 9 PRO N . 19157 1 50 . 1 1 10 10 TYR C C 13 173.6 0.02 . 1 . 55 . . 10 TYR C . 19157 1 51 . 1 1 10 10 TYR CA C 13 57.7 0.02 . 1 . 56 . . 10 TYR CA . 19157 1 52 . 1 1 10 10 TYR CB C 13 43.8 0.02 . 1 . 57 . . 10 TYR CB . 19157 1 53 . 1 1 10 10 TYR CG C 13 128.7 0.02 . 1 . 58 . . 10 TYR CG . 19157 1 54 . 1 1 10 10 TYR CD1 C 13 133.6 0.02 . 3 . 59 . . 10 TYR CD1 . 19157 1 55 . 1 1 10 10 TYR CD2 C 13 133.6 0.02 . 3 . 60 . . 10 TYR CD2 . 19157 1 56 . 1 1 10 10 TYR CE1 C 13 118.3 0.02 . 3 . 61 . . 10 TYR CE1 . 19157 1 57 . 1 1 10 10 TYR CE2 C 13 118.3 0.02 . 3 . 62 . . 10 TYR CE2 . 19157 1 58 . 1 1 10 10 TYR CZ C 13 157.4 0.02 . 1 . 63 . . 10 TYR CZ . 19157 1 59 . 1 1 10 10 TYR N N 15 127.3 0.02 . 1 . 64 . . 10 TYR N . 19157 1 60 . 1 1 11 11 SER C C 13 181.9 0.02 . 1 . 65 . . 11 SER C . 19157 1 61 . 1 1 11 11 SER CA C 13 57.8 0.02 . 1 . 66 . . 11 SER CA . 19157 1 stop_ save_