################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5301 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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_1 . 5301 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 2 2 SER H H 1 8.500 0.002 . 1 . . . . . . . . 5301 1 2 . 1 1 2 2 SER HA H 1 4.823 0.002 . 1 . . . . . . . . 5301 1 3 . 1 1 2 2 SER HB2 H 1 3.878 0.002 . 2 . . . . . . . . 5301 1 4 . 1 1 2 2 SER HB3 H 1 4.087 0.002 . 2 . . . . . . . . 5301 1 5 . 1 1 2 2 SER CA C 13 56.275 0.015 . 1 . . . . . . . . 5301 1 6 . 1 1 2 2 SER CB C 13 70.580 0.015 . 1 . . . . . . . . 5301 1 7 . 1 1 3 3 THR H H 1 8.821 0.002 . 1 . . . . . . . . 5301 1 8 . 1 1 3 3 THR HA H 1 4.821 0.002 . 1 . . . . . . . . 5301 1 9 . 1 1 3 3 THR HB H 1 4.396 0.002 . 1 . . . . . . . . 5301 1 10 . 1 1 3 3 THR HG21 H 1 1.353 0.002 . 1 . . . . . . . . 5301 1 11 . 1 1 3 3 THR HG22 H 1 1.353 0.002 . 1 . . . . . . . . 5301 1 12 . 1 1 3 3 THR HG23 H 1 1.353 0.002 . 1 . . . . . . . . 5301 1 13 . 1 1 3 3 THR CA C 13 59.775 0.015 . 1 . . . . . . . . 5301 1 14 . 1 1 3 3 THR CB C 13 81.526 0.015 . 1 . . . . . . . . 5301 1 15 . 1 1 3 3 THR CG2 C 13 21.198 0.015 . 1 . . . . . . . . 5301 1 16 . 1 1 4 4 THR H H 1 8.884 0.002 . 1 . . . . . . . . 5301 1 17 . 1 1 4 4 THR HA H 1 4.561 0.002 . 1 . . . . . . . . 5301 1 18 . 1 1 4 4 THR HB H 1 4.273 0.002 . 1 . . . . . . . . 5301 1 19 . 1 1 4 4 THR HG21 H 1 1.291 0.002 . 1 . . . . . . . . 5301 1 20 . 1 1 4 4 THR HG22 H 1 1.291 0.002 . 1 . . . . . . . . 5301 1 21 . 1 1 4 4 THR HG23 H 1 1.291 0.002 . 1 . . . . . . . . 5301 1 22 . 1 1 4 4 THR CA C 13 59.532 0.015 . 1 . . . . . . . . 5301 1 23 . 1 1 4 4 THR CB C 13 79.731 0.015 . 1 . . . . . . . . 5301 1 24 . 1 1 4 4 THR CG2 C 13 21.383 0.015 . 1 . . . . . . . . 5301 1 25 . 1 1 5 5 ALA H H 1 8.398 0.002 . 1 . . . . . . . . 5301 1 26 . 1 1 5 5 ALA HA H 1 4.391 0.002 . 1 . . . . . . . . 5301 1 27 . 1 1 5 5 ALA HB1 H 1 1.375 0.002 . 1 . . . . . . . . 5301 1 28 . 1 1 5 5 ALA HB2 H 1 1.375 0.002 . 1 . . . . . . . . 5301 1 29 . 1 1 5 5 ALA HB3 H 1 1.375 0.002 . 1 . . . . . . . . 5301 1 30 . 1 1 5 5 ALA CA C 13 51.372 0.015 . 1 . . . . . . . . 5301 1 31 . 1 1 5 5 ALA CB C 13 20.733 0.015 . 1 . . . . . . . . 5301 1 32 . 1 1 6 6 VAL H H 1 7.785 0.002 . 1 . . . . . . . . 5301 1 33 . 1 1 6 6 VAL HA H 1 3.917 0.002 . 1 . . . . . . . . 5301 1 34 . 1 1 6 6 VAL HB H 1 2.031 0.002 . 1 . . . . . . . . 5301 1 35 . 1 1 6 6 VAL HG11 H 1 0.891 0.002 . 2 . . . . . . . . 5301 1 36 . 1 1 6 6 VAL HG12 H 1 0.891 0.002 . 2 . . . . . . . . 5301 1 37 . 1 1 6 6 VAL HG13 H 1 0.891 0.002 . 2 . . . . . . . . 5301 1 38 . 1 1 6 6 VAL HG21 H 1 0.898 0.002 . 2 . . . . . . . . 5301 1 39 . 1 1 6 6 VAL HG22 H 1 0.898 0.002 . 2 . . . . . . . . 5301 1 40 . 1 1 6 6 VAL HG23 H 1 0.898 0.002 . 2 . . . . . . . . 5301 1 41 . 1 1 6 6 VAL CA C 13 63.760 0.015 . 1 . . . . . . . . 5301 1 42 . 1 1 6 6 VAL CB C 13 32.906 0.015 . 1 . . . . . . . . 5301 1 43 . 1 1 6 6 VAL CG1 C 13 21.489 0.015 . 2 . . . . . . . . 5301 1 44 . 1 1 6 6 VAL CG2 C 13 20.485 0.015 . 2 . . . . . . . . 5301 1 stop_ save_