################################### # 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 19933 _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 '2D 1H-1H TOCSY' . . . 19933 1 2 '2D 1H-1H NOESY' . . . 19933 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $TOPSPIN . . 19933 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 THR HA H 1 4.15 . . . . . . A 1 THR HA . 19933 1 2 . 1 1 2 2 GLY H H 1 8.67 . . . . . . A 2 GLY H . 19933 1 3 . 1 1 2 2 GLY HA2 H 1 4.26 . . . . . . A 2 GLY HA2 . 19933 1 4 . 1 1 2 2 GLY HA3 H 1 4.20 . . . . . . A 2 GLY HA3 . 19933 1 5 . 1 1 3 3 LYS H H 1 8.33 . . . . . . A 3 LYS H . 19933 1 6 . 1 1 3 3 LYS HA H 1 4.20 . . . . . . A 3 LYS HA . 19933 1 7 . 1 1 3 3 LYS HB2 H 1 1.92 . . . . . . A 3 LYS HB2 . 19933 1 8 . 1 1 3 3 LYS HB3 H 1 1.84 . . . . . . A 3 LYS HB3 . 19933 1 9 . 1 1 3 3 LYS HG2 H 1 1.75 . . . . . . A 3 LYS HG2 . 19933 1 10 . 1 1 3 3 LYS HG3 H 1 1.58 . . . . . . A 3 LYS HG3 . 19933 1 11 . 1 1 3 3 LYS HD2 H 1 1.50 . . . . . . A 3 LYS HD2 . 19933 1 12 . 1 1 4 4 ALA H H 1 8.48 . . . . . . A 4 ALA H . 19933 1 13 . 1 1 4 4 ALA HA H 1 4.17 . . . . . . A 4 ALA HA . 19933 1 14 . 1 1 4 4 ALA HB1 H 1 1.53 . . . . . . A 4 ALA HB1 . 19933 1 15 . 1 1 4 4 ALA HB2 H 1 1.53 . . . . . . A 4 ALA HB2 . 19933 1 16 . 1 1 4 4 ALA HB3 H 1 1.53 . . . . . . A 4 ALA HB3 . 19933 1 17 . 1 1 5 5 SER H H 1 8.17 . . . . . . A 5 SER H . 19933 1 18 . 1 1 5 5 SER HA H 1 4.29 . . . . . . A 5 SER HA . 19933 1 19 . 1 1 5 5 SER HB2 H 1 3.78 . . . . . . A 5 SER HB2 . 19933 1 20 . 1 1 5 5 SER HB3 H 1 3.75 . . . . . . A 5 SER HB3 . 19933 1 21 . 1 1 6 6 GLN H H 1 7.90 . . . . . . A 6 GLN H . 19933 1 22 . 1 1 6 6 GLN HA H 1 4.18 . . . . . . A 6 GLN HA . 19933 1 23 . 1 1 6 6 GLN HB2 H 1 2.24 . . . . . . A 6 GLN HB2 . 19933 1 24 . 1 1 6 6 GLN HB3 H 1 2.07 . . . . . . A 6 GLN HB3 . 19933 1 25 . 1 1 6 6 GLN HE21 H 1 6.99 . . . . . . A 6 GLN HE21 . 19933 1 26 . 1 1 6 6 GLN HE22 H 1 7.21 . . . . . . A 6 GLN HE22 . 19933 1 27 . 1 1 7 7 PHE H H 1 7.99 . . . . . . A 7 PHE H . 19933 1 28 . 1 1 7 7 PHE HA H 1 4.36 . . . . . . A 7 PHE HA . 19933 1 29 . 1 1 7 7 PHE HB2 H 1 3.05 . . . . . . A 7 PHE HB2 . 19933 1 30 . 1 1 7 7 PHE HZ H 1 7.00 . . . . . . A 7 PHE HZ . 19933 1 31 . 1 1 8 8 PHE H H 1 8.08 . . . . . . A 8 PHE H . 19933 1 32 . 1 1 8 8 PHE HA H 1 4.41 . . . . . . A 8 PHE HA . 19933 1 33 . 1 1 8 8 PHE HB2 H 1 3.37 . . . . . . A 8 PHE HB2 . 19933 1 34 . 1 1 8 8 PHE HB3 H 1 3.10 . . . . . . A 8 PHE HB3 . 19933 1 35 . 1 1 8 8 PHE HZ H 1 7.36 . . . . . . A 8 PHE HZ . 19933 1 36 . 1 1 9 9 GLY H H 1 8.13 . . . . . . A 9 GLY H . 19933 1 37 . 1 1 9 9 GLY HA2 H 1 3.98 . . . . . . A 9 GLY HA2 . 19933 1 38 . 1 1 10 10 LEU H H 1 7.72 . . . . . . A 10 LEU H . 19933 1 39 . 1 1 10 10 LEU HA H 1 4.34 . . . . . . A 10 LEU HA . 19933 1 40 . 1 1 10 10 LEU HB2 H 1 1.85 . . . . . . A 10 LEU HB2 . 19933 1 41 . 1 1 10 10 LEU HB3 H 1 1.62 . . . . . . A 10 LEU HB3 . 19933 1 42 . 1 1 10 10 LEU HD11 H 1 0.97 . . . . . . A 10 LEU HD11 . 19933 1 43 . 1 1 10 10 LEU HD12 H 1 0.97 . . . . . . A 10 LEU HD12 . 19933 1 44 . 1 1 10 10 LEU HD13 H 1 0.97 . . . . . . A 10 LEU HD13 . 19933 1 45 . 1 1 11 11 MET H H 1 7.72 . . . . . . A 11 MET H . 19933 1 46 . 1 1 11 11 MET HA H 1 4.36 . . . . . . A 11 MET HA . 19933 1 47 . 1 1 11 11 MET HB2 H 1 2.12 . . . . . . A 11 MET HB2 . 19933 1 48 . 1 1 11 11 MET HB3 H 1 2.05 . . . . . . A 11 MET HB3 . 19933 1 49 . 1 1 11 11 MET HG2 H 1 2.51 . . . . . . A 11 MET HG2 . 19933 1 50 . 1 1 11 11 MET HG3 H 1 2.45 . . . . . . A 11 MET HG3 . 19933 1 stop_ save_