################################### # 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4490 _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_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 NOESY 1 $sample_1 . 4490 1 2 COSY 1 $sample_1 . 4490 1 3 TOCSY 1 $sample_1 . 4490 1 4 DQF-COSY 1 $sample_1 . 4490 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.Ambiguity_set_ID _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 CYS HA H 1 4.31 . . 1 . . . . . . . . . 4490 1 2 . 1 1 2 2 ILE H H 1 9.02 . . 1 . . . . . . . . . 4490 1 3 . 1 1 2 2 ILE HA H 1 4.46 . . 1 . . . . . . . . . 4490 1 4 . 1 1 2 2 ILE HB H 1 1.76 . . 1 . . . . . . . . . 4490 1 5 . 1 1 3 3 PRO HA H 1 4.39 . . 1 . . . . . . . . . 4490 1 6 . 1 1 4 4 LYS H H 1 7.65 . . 1 . . . . . . . . . 4490 1 7 . 1 1 4 4 LYS HA H 1 2.88 . . 1 . . . . . . . . . 4490 1 8 . 1 1 5 5 TRP H H 1 9.36 . . 1 . . . . . . . . . 4490 1 9 . 1 1 5 5 TRP HA H 1 4.40 . . 1 . . . . . . . . . 4490 1 10 . 1 1 6 6 ASN H H 1 7.88 . . 1 . . . . . . . . . 4490 1 11 . 1 1 6 6 ASN HA H 1 4.88 . . 1 . . . . . . . . . 4490 1 12 . 1 1 7 7 ARG H H 1 8.38 . . 1 . . . . . . . . . 4490 1 13 . 1 1 7 7 ARG HA H 1 5.06 . . 1 . . . . . . . . . 4490 1 14 . 1 1 8 8 CYS H H 1 8.31 . . 1 . . . . . . . . . 4490 1 15 . 1 1 8 8 CYS HA H 1 4.87 . . 1 . . . . . . . . . 4490 1 16 . 1 1 9 9 GLY H H 1 9.60 . . 1 . . . . . . . . . 4490 1 17 . 1 1 10 10 PRO HA H 1 4.22 . . 1 . . . . . . . . . 4490 1 18 . 1 1 11 11 LYS H H 1 8.58 . . 1 . . . . . . . . . 4490 1 19 . 1 1 11 11 LYS HA H 1 4.13 . . 1 . . . . . . . . . 4490 1 20 . 1 1 12 12 MET H H 1 8.16 . . 1 . . . . . . . . . 4490 1 21 . 1 1 12 12 MET HA H 1 4.63 . . 1 . . . . . . . . . 4490 1 22 . 1 1 13 13 ASP H H 1 7.50 . . 1 . . . . . . . . . 4490 1 23 . 1 1 14 14 GLY H H 1 8.22 . . 1 . . . . . . . . . 4490 1 24 . 1 1 15 15 VAL H H 1 8.03 . . 1 . . . . . . . . . 4490 1 25 . 1 1 15 15 VAL HA H 1 4.33 . . 1 . . . . . . . . . 4490 1 26 . 1 1 15 15 VAL HB H 1 2.04 . . 1 . . . . . . . . . 4490 1 27 . 1 1 16 16 PRO HA H 1 4.69 . . 1 . . . . . . . . . 4490 1 28 . 1 1 17 17 CYS H H 1 8.58 . . 1 . . . . . . . . . 4490 1 29 . 1 1 17 17 CYS HA H 1 4.95 . . 1 . . . . . . . . . 4490 1 30 . 1 1 18 18 CYS H H 1 9.82 . . 1 . . . . . . . . . 4490 1 31 . 1 1 18 18 CYS HA H 1 4.54 . . 1 . . . . . . . . . 4490 1 32 . 1 1 19 19 GLU H H 1 8.87 . . 1 . . . . . . . . . 4490 1 33 . 1 1 19 19 GLU HA H 1 4.29 . . 1 . . . . . . . . . 4490 1 34 . 1 1 20 20 PRO HA H 1 4.63 . . 1 . . . . . . . . . 4490 1 35 . 1 1 21 21 TYR H H 1 8.26 . . 1 . . . . . . . . . 4490 1 36 . 1 1 21 21 TYR HA H 1 4.56 . . 1 . . . . . . . . . 4490 1 37 . 1 1 22 22 THR H H 1 9.22 . . 1 . . . . . . . . . 4490 1 38 . 1 1 22 22 THR HA H 1 4.13 . . 1 . . . . . . . . . 4490 1 39 . 1 1 22 22 THR HG21 H 1 1.17 . . 1 . . . . . . . . . 4490 1 40 . 1 1 22 22 THR HG22 H 1 1.17 . . 1 . . . . . . . . . 4490 1 41 . 1 1 22 22 THR HG23 H 1 1.17 . . 1 . . . . . . . . . 4490 1 42 . 1 1 23 23 CYS H H 1 9.06 . . 1 . . . . . . . . . 4490 1 43 . 1 1 23 23 CYS HA H 1 4.84 . . 1 . . . . . . . . . 4490 1 44 . 1 1 24 24 THR H H 1 8.73 . . 1 . . . . . . . . . 4490 1 45 . 1 1 24 24 THR HA H 1 4.13 . . 1 . . . . . . . . . 4490 1 46 . 1 1 24 24 THR HG21 H 1 1.53 . . 1 . . . . . . . . . 4490 1 47 . 1 1 24 24 THR HG22 H 1 1.53 . . 1 . . . . . . . . . 4490 1 48 . 1 1 24 24 THR HG23 H 1 1.53 . . 1 . . . . . . . . . 4490 1 49 . 1 1 25 25 SER H H 1 7.19 . . 1 . . . . . . . . . 4490 1 50 . 1 1 25 25 SER HA H 1 4.59 . . 1 . . . . . . . . . 4490 1 51 . 1 1 26 26 ASP H H 1 8.50 . . 1 . . . . . . . . . 4490 1 52 . 1 1 26 26 ASP HA H 1 4.45 . . 1 . . . . . . . . . 4490 1 53 . 1 1 27 27 TYR H H 1 8.06 . . 1 . . . . . . . . . 4490 1 54 . 1 1 27 27 TYR HA H 1 4.38 . . 1 . . . . . . . . . 4490 1 55 . 1 1 28 28 TYR H H 1 7.83 . . 1 . . . . . . . . . 4490 1 56 . 1 1 29 29 GLY H H 1 8.81 . . 1 . . . . . . . . . 4490 1 57 . 1 1 30 30 ASN H H 1 8.66 . . 1 . . . . . . . . . 4490 1 58 . 1 1 30 30 ASN HA H 1 5.60 . . 1 . . . . . . . . . 4490 1 59 . 1 1 31 31 CYS H H 1 8.09 . . 1 . . . . . . . . . 4490 1 60 . 1 1 31 31 CYS HA H 1 4.96 . . 1 . . . . . . . . . 4490 1 61 . 1 1 32 32 SER H H 1 9.22 . . 1 . . . . . . . . . 4490 1 62 . 1 1 32 32 SER HA H 1 4.08 . . 1 . . . . . . . . . 4490 1 stop_ save_