################################### # 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 20007 _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' . . . 20007 1 2 '2D DQF-COSY' . . . 20007 1 3 '2D 1H-1H NOESY' . . . 20007 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 CYS HA H 1 3.947 0.002 . 1 . . . . 1 CYS HA . 20007 1 2 . 1 1 1 1 CYS HB2 H 1 3.155 0.003 . 2 . . . . 1 CYS HB2 . 20007 1 3 . 1 1 1 1 CYS HB3 H 1 2.927 0.010 . 2 . . . . 1 CYS HB3 . 20007 1 4 . 1 1 2 2 TYR H H 1 8.793 0.004 . 1 . . . . 2 TYR H . 20007 1 5 . 1 1 2 2 TYR HA H 1 4.437 0.003 . 1 . . . . 2 TYR HA . 20007 1 6 . 1 1 2 2 TYR HB2 H 1 2.819 0.003 . 2 . . . . 2 TYR HB2 . 20007 1 7 . 1 1 2 2 TYR HB3 H 1 2.656 0.001 . 2 . . . . 2 TYR HB3 . 20007 1 8 . 1 1 2 2 TYR HD1 H 1 6.859 0.003 . 3 . . . . 2 TYR QD . 20007 1 9 . 1 1 2 2 TYR HD2 H 1 6.859 0.003 . 3 . . . . 2 TYR QD . 20007 1 10 . 1 1 2 2 TYR HE1 H 1 6.534 0.001 . 3 . . . . 2 TYR QE . 20007 1 11 . 1 1 2 2 TYR HE2 H 1 6.534 0.001 . 3 . . . . 2 TYR QE . 20007 1 12 . 1 1 3 3 ILE H H 1 7.641 0.003 . 1 . . . . 3 ILE H . 20007 1 13 . 1 1 3 3 ILE HA H 1 3.738 0.002 . 1 . . . . 3 ILE HA . 20007 1 14 . 1 1 3 3 ILE HB H 1 1.574 0.001 . 1 . . . . 3 ILE HB . 20007 1 15 . 1 1 3 3 ILE HD11 H 1 0.598 0.058 . 1 . . . . 3 ILE QD1 . 20007 1 16 . 1 1 3 3 ILE HD12 H 1 0.598 0.058 . 1 . . . . 3 ILE QD1 . 20007 1 17 . 1 1 3 3 ILE HD13 H 1 0.598 0.058 . 1 . . . . 3 ILE QD1 . 20007 1 18 . 1 1 3 3 ILE HG12 H 1 0.891 0.005 . 2 . . . . 3 ILE QG1 . 20007 1 19 . 1 1 3 3 ILE HG13 H 1 0.891 0.005 . 2 . . . . 3 ILE QG1 . 20007 1 20 . 1 1 3 3 ILE HG21 H 1 0.579 0.052 . 1 . . . . 3 ILE QG2 . 20007 1 21 . 1 1 3 3 ILE HG22 H 1 0.579 0.052 . 1 . . . . 3 ILE QG2 . 20007 1 22 . 1 1 3 3 ILE HG23 H 1 0.579 0.052 . 1 . . . . 3 ILE QG2 . 20007 1 23 . 1 1 4 4 GLN H H 1 8.159 0.003 . 1 . . . . 4 GLN H . 20007 1 24 . 1 1 4 4 GLN HA H 1 3.748 0.002 . 1 . . . . 4 GLN HA . 20007 1 25 . 1 1 4 4 GLN HB2 H 1 1.739 0.001 . 2 . . . . 4 GLN QB . 20007 1 26 . 1 1 4 4 GLN HB3 H 1 1.739 0.001 . 2 . . . . 4 GLN QB . 20007 1 27 . 1 1 4 4 GLN HG2 H 1 2.077 0.003 . 2 . . . . 4 GLN QG . 20007 1 28 . 1 1 4 4 GLN HG3 H 1 2.077 0.003 . 2 . . . . 4 GLN QG . 20007 1 29 . 1 1 5 5 ASN H H 1 8.269 0.002 . 1 . . . . 5 ASN H . 20007 1 30 . 1 1 5 5 ASN HA H 1 4.343 0.003 . 1 . . . . 5 ASN HA . 20007 1 31 . 1 1 5 5 ASN HB2 H 1 2.582 0.004 . 2 . . . . 5 ASN QB . 20007 1 32 . 1 1 5 5 ASN HB3 H 1 2.582 0.004 . 2 . . . . 5 ASN QB . 20007 1 33 . 1 1 5 5 ASN HD21 H 1 7.429 0.002 . 2 . . . . 5 ASN HD21 . 20007 1 34 . 1 1 5 5 ASN HD22 H 1 6.730 0.002 . 2 . . . . 5 ASN HD22 . 20007 1 35 . 1 1 6 6 CYS H H 1 7.907 0.003 . 1 . . . . 6 CYS H . 20007 1 36 . 1 1 6 6 CYS HA H 1 4.234 0.003 . 1 . . . . 6 CYS HA . 20007 1 37 . 1 1 6 6 CYS HB2 H 1 2.962 0.002 . 2 . . . . 6 CYS HB2 . 20007 1 38 . 1 1 6 6 CYS HB3 H 1 2.734 0.002 . 1 . . . . 6 CYS HB3 . 20007 1 39 . 1 1 7 7 LEU H H 1 7.990 0.003 . 1 . . . . 7 LEU H . 20007 1 40 . 1 1 7 7 LEU HA H 1 4.015 0.002 . 1 . . . . 7 LEU HA . 20007 1 41 . 1 1 7 7 LEU HD11 H 1 0.608 0.002 . 2 . . . . 7 LEU QD1 . 20007 1 42 . 1 1 7 7 LEU HD12 H 1 0.608 0.002 . 2 . . . . 7 LEU QD1 . 20007 1 43 . 1 1 7 7 LEU HD13 H 1 0.608 0.002 . 2 . . . . 7 LEU QD1 . 20007 1 44 . 1 1 7 7 LEU HD21 H 1 0.548 0.002 . 2 . . . . 7 LEU QD2 . 20007 1 45 . 1 1 7 7 LEU HD22 H 1 0.548 0.002 . 2 . . . . 7 LEU QD2 . 20007 1 46 . 1 1 7 7 LEU HD23 H 1 0.548 0.002 . 2 . . . . 7 LEU QD2 . 20007 1 47 . 1 1 8 8 ARG H H 1 8.084 0.001 . 1 . . . . 8 ARG H . 20007 1 48 . 1 1 8 8 ARG HA H 1 4.018 0.009 . 1 . . . . 8 ARG HA . 20007 1 49 . 1 1 9 9 VAL H H 1 7.952 0.002 . 1 . . . . 9 VAL H . 20007 1 50 . 1 1 9 9 VAL HA H 1 3.751 0.002 . 1 . . . . 9 VAL HA . 20007 1 stop_ save_