################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 2050 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 2050 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 SER H H 1 8.294 . . 1 . . . . . . . . 2050 1 2 . 1 1 1 1 SER HA H 1 4.597 . . 1 . . . . . . . . 2050 1 3 . 1 1 1 1 SER HB2 H 1 4.001 . . 2 . . . . . . . . 2050 1 4 . 1 1 1 1 SER HB3 H 1 4.197 . . 2 . . . . . . . . 2050 1 5 . 1 1 2 2 GLN H H 1 8.844 . . 1 . . . . . . . . 2050 1 6 . 1 1 2 2 GLN HB2 H 1 2.081 . . 2 . . . . . . . . 2050 1 7 . 1 1 2 2 GLN HB3 H 1 2.222 . . 2 . . . . . . . . 2050 1 8 . 1 1 2 2 GLN HG2 H 1 2.431 . . 1 . . . . . . . . 2050 1 9 . 1 1 2 2 GLN HG3 H 1 2.431 . . 1 . . . . . . . . 2050 1 10 . 1 1 2 2 GLN HE21 H 1 8.236 . . 2 . . . . . . . . 2050 1 11 . 1 1 2 2 GLN HE22 H 1 6.562 . . 2 . . . . . . . . 2050 1 12 . 1 1 3 3 ALA H H 1 8.481 . . 1 . . . . . . . . 2050 1 13 . 1 1 3 3 ALA HB1 H 1 1.471 . . 1 . . . . . . . . 2050 1 14 . 1 1 3 3 ALA HB2 H 1 1.471 . . 1 . . . . . . . . 2050 1 15 . 1 1 3 3 ALA HB3 H 1 1.471 . . 1 . . . . . . . . 2050 1 16 . 1 1 4 4 GLU H H 1 7.918 . . 1 . . . . . . . . 2050 1 17 . 1 1 4 4 GLU HB2 H 1 2.377 . . 1 . . . . . . . . 2050 1 18 . 1 1 4 4 GLU HB3 H 1 2.377 . . 1 . . . . . . . . 2050 1 19 . 1 1 5 5 PHE H H 1 8.786 . . 1 . . . . . . . . 2050 1 20 . 1 1 5 5 PHE HB2 H 1 3.035 . . 2 . . . . . . . . 2050 1 21 . 1 1 5 5 PHE HB3 H 1 3.38 . . 2 . . . . . . . . 2050 1 22 . 1 1 5 5 PHE HD1 H 1 7.195 . . 1 . . . . . . . . 2050 1 23 . 1 1 5 5 PHE HD2 H 1 7.195 . . 1 . . . . . . . . 2050 1 24 . 1 1 5 5 PHE HE1 H 1 6.488 . . 1 . . . . . . . . 2050 1 25 . 1 1 5 5 PHE HE2 H 1 6.488 . . 1 . . . . . . . . 2050 1 26 . 1 1 5 5 PHE HZ H 1 6.36 . . 1 . . . . . . . . 2050 1 27 . 1 1 6 6 ASP H H 1 9.013 . . 1 . . . . . . . . 2050 1 28 . 1 1 6 6 ASP HB2 H 1 2.673 . . 2 . . . . . . . . 2050 1 29 . 1 1 6 6 ASP HB3 H 1 2.779 . . 2 . . . . . . . . 2050 1 30 . 1 1 8 8 ALA H H 1 8.131 . . 1 . . . . . . . . 2050 1 31 . 1 1 8 8 ALA HB1 H 1 1.697 . . 1 . . . . . . . . 2050 1 32 . 1 1 8 8 ALA HB2 H 1 1.697 . . 1 . . . . . . . . 2050 1 33 . 1 1 8 8 ALA HB3 H 1 1.697 . . 1 . . . . . . . . 2050 1 34 . 1 1 9 9 ALA H H 1 8.477 . . 1 . . . . . . . . 2050 1 35 . 1 1 9 9 ALA HB1 H 1 1.219 . . 1 . . . . . . . . 2050 1 36 . 1 1 9 9 ALA HB2 H 1 1.219 . . 1 . . . . . . . . 2050 1 37 . 1 1 9 9 ALA HB3 H 1 1.219 . . 1 . . . . . . . . 2050 1 38 . 1 1 29 29 SER H H 1 8.503 . . 1 . . . . . . . . 2050 1 39 . 1 1 67 67 GLU H H 1 8.905 . . 1 . . . . . . . . 2050 1 40 . 1 1 70 70 MET H H 1 8.67 . . 1 . . . . . . . . 2050 1 41 . 1 1 70 70 MET HB2 H 1 2.191 . . 1 . . . . . . . . 2050 1 42 . 1 1 70 70 MET HB3 H 1 2.191 . . 1 . . . . . . . . 2050 1 43 . 1 1 70 70 MET HG2 H 1 2.473 . . 1 . . . . . . . . 2050 1 44 . 1 1 70 70 MET HG3 H 1 2.473 . . 1 . . . . . . . . 2050 1 45 . 1 1 71 71 LYS H H 1 7.914 . . 1 . . . . . . . . 2050 1 46 . 1 1 71 71 LYS HB2 H 1 2.059 . . 1 . . . . . . . . 2050 1 47 . 1 1 71 71 LYS HB3 H 1 2.059 . . 1 . . . . . . . . 2050 1 48 . 1 1 71 71 LYS HG2 H 1 1.61 . . 1 . . . . . . . . 2050 1 49 . 1 1 71 71 LYS HG3 H 1 1.61 . . 1 . . . . . . . . 2050 1 stop_ save_