################################### # 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 21062 _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 DQF-COSY' 1 $sample_1 isotropic 21062 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21062 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21062 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 $CARA . . 21062 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 THR H H 1 8.287 0.004 . 1 . . . . 2 THR HN . 21062 1 2 . 1 1 2 2 THR HA H 1 4.270 0.077 . 1 . . . . 2 THR HA . 21062 1 3 . 1 1 2 2 THR HB H 1 4.082 0.004 . 1 . . . . 2 THR HB . 21062 1 4 . 1 1 2 2 THR HG21 H 1 1.115 0.009 . 1 . . . . 2 THR QG2 . 21062 1 5 . 1 1 2 2 THR HG22 H 1 1.115 0.009 . 1 . . . . 2 THR QG2 . 21062 1 6 . 1 1 2 2 THR HG23 H 1 1.115 0.009 . 1 . . . . 2 THR QG2 . 21062 1 7 . 1 1 3 3 ILE H H 1 8.229 0.002 . 1 . . . . 3 ILE HN . 21062 1 8 . 1 1 3 3 ILE HA H 1 4.084 0.003 . 1 . . . . 3 ILE HA . 21062 1 9 . 1 1 3 3 ILE HB H 1 1.768 0.003 . 1 . . . . 3 ILE HB . 21062 1 10 . 1 1 3 3 ILE HD11 H 1 0.788 0.008 . 1 . . . . 3 ILE QD1 . 21062 1 11 . 1 1 3 3 ILE HD12 H 1 0.788 0.008 . 1 . . . . 3 ILE QD1 . 21062 1 12 . 1 1 3 3 ILE HD13 H 1 0.788 0.008 . 1 . . . . 3 ILE QD1 . 21062 1 13 . 1 1 3 3 ILE HG12 H 1 1.103 0.006 . 2 . . . . 3 ILE QG1 . 21062 1 14 . 1 1 3 3 ILE HG13 H 1 1.103 0.006 . 2 . . . . 3 ILE QG1 . 21062 1 15 . 1 1 3 3 ILE HG21 H 1 1.386 0.003 . 1 . . . . 3 ILE QG2 . 21062 1 16 . 1 1 3 3 ILE HG22 H 1 1.386 0.003 . 1 . . . . 3 ILE QG2 . 21062 1 17 . 1 1 3 3 ILE HG23 H 1 1.386 0.003 . 1 . . . . 3 ILE QG2 . 21062 1 18 . 1 1 4 4 CYS H H 1 8.500 0.002 . 1 . . . . 4 CYS HN . 21062 1 19 . 1 1 4 4 CYS HA H 1 4.711 0.003 . 1 . . . . 4 CYS HA . 21062 1 20 . 1 1 4 4 CYS HB2 H 1 2.979 0.002 . 2 . . . . 4 CYS QB . 21062 1 21 . 1 1 4 4 CYS HB3 H 1 2.979 0.002 . 2 . . . . 4 CYS QB . 21062 1 22 . 1 1 5 5 CYS H H 1 8.045 0.002 . 1 . . . . 5 CYS HN . 21062 1 23 . 1 1 5 5 CYS HA H 1 4.513 0.002 . 1 . . . . 5 CYS HA . 21062 1 24 . 1 1 5 5 CYS HB2 H 1 3.471 0.004 . 1 . . . . 5 CYS HB2 . 21062 1 25 . 1 1 5 5 CYS HB3 H 1 3.119 0.002 . 1 . . . . 5 CYS HB3 . 21062 1 26 . 1 1 6 6 GLU H H 1 8.698 0.002 . 1 . . . . 6 GLU HN . 21062 1 27 . 1 1 6 6 GLU HA H 1 4.038 0.003 . 1 . . . . 6 GLU HA . 21062 1 28 . 1 1 6 6 GLU HB2 H 1 1.920 0.004 . 2 . . . . 6 GLU QB . 21062 1 29 . 1 1 6 6 GLU HB3 H 1 1.920 0.004 . 2 . . . . 6 GLU QB . 21062 1 30 . 1 1 6 6 GLU HG2 H 1 2.204 0.002 . 1 . . . . 6 GLU QG . 21062 1 31 . 1 1 6 6 GLU HG3 H 1 2.204 0.002 . 1 . . . . 6 GLU QG . 21062 1 32 . 1 1 7 7 GLY H H 1 8.861 0.001 . 1 . . . . 7 GLY HN . 21062 1 33 . 1 1 7 7 GLY HA2 H 1 4.045 0.010 . 2 . . . . 7 GLY HA2 . 21062 1 34 . 1 1 7 7 GLY HA3 H 1 3.691 0.003 . 2 . . . . 7 GLY HA3 . 21062 1 35 . 1 1 8 8 CYS H H 1 7.843 0.001 . 1 . . . . 8 CYS HN . 21062 1 36 . 1 1 8 8 CYS HA H 1 4.317 0.005 . 1 . . . . 8 CYS HA . 21062 1 37 . 1 1 8 8 CYS HB2 H 1 3.599 0.003 . 2 . . . . 8 CYS HB2 . 21062 1 38 . 1 1 8 8 CYS HB3 H 1 3.140 0.003 . 2 . . . . 8 CYS HB3 . 21062 1 39 . 1 1 9 9 MET H H 1 8.622 0.001 . 1 . . . . 9 MET HN . 21062 1 40 . 1 1 9 9 MET HA H 1 4.434 0.004 . 1 . . . . 9 MET HA . 21062 1 41 . 1 1 9 9 MET HB2 H 1 1.880 0.002 . 2 . . . . 9 MET QB . 21062 1 42 . 1 1 9 9 MET HB3 H 1 1.880 0.002 . 2 . . . . 9 MET QB . 21062 1 43 . 1 1 9 9 MET HG2 H 1 2.420 0.003 . 2 . . . . 9 MET QG . 21062 1 44 . 1 1 9 9 MET HG3 H 1 2.420 0.003 . 2 . . . . 9 MET QG . 21062 1 45 . 1 1 10 10 CYS H H 1 8.404 0.001 . 1 . . . . 10 CYS HN . 21062 1 46 . 1 1 10 10 CYS HA H 1 4.588 0.004 . 1 . . . . 10 CYS HA . 21062 1 47 . 1 1 10 10 CYS HB2 H 1 3.266 0.002 . 2 . . . . 10 CYS HB2 . 21062 1 48 . 1 1 10 10 CYS HB3 H 1 2.773 0.002 . 2 . . . . 10 CYS HB3 . 21062 1 49 . 1 1 11 11 TYR H H 1 8.152 0.001 . 1 . . . . 11 TYR HN . 21062 1 50 . 1 1 11 11 TYR HA H 1 4.485 0.003 . 1 . . . . 11 TYR HA . 21062 1 51 . 1 1 11 11 TYR HB2 H 1 3.048 0.002 . 2 . . . . 11 TYR HB2 . 21062 1 52 . 1 1 11 11 TYR HB3 H 1 2.829 0.003 . 2 . . . . 11 TYR HB3 . 21062 1 53 . 1 1 11 11 TYR HD1 H 1 7.068 0.001 . 3 . . . . 11 TYR QD . 21062 1 54 . 1 1 11 11 TYR HD2 H 1 7.068 0.001 . 3 . . . . 11 TYR QD . 21062 1 55 . 1 1 11 11 TYR HE1 H 1 6.759 0.001 . 3 . . . . 11 TYR QE . 21062 1 56 . 1 1 11 11 TYR HE2 H 1 6.759 0.001 . 3 . . . . 11 TYR QE . 21062 1 stop_ save_