################################### # 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 11543 _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' 1 $sample_1 isotropic 11543 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11543 1 3 '2D 1H-13C HSQC aliphatic' 2 $sample_2 isotropic 11543 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 4.267 0.002 . 1 . . . A 1 CYS HA . 11543 1 2 . 1 1 1 1 CYS HB2 H 1 3.448 0.007 . 2 . . . A 1 CYS HB2 . 11543 1 3 . 1 1 1 1 CYS HB3 H 1 3.285 0.008 . 2 . . . A 1 CYS HB3 . 11543 1 4 . 1 1 1 1 CYS CA C 13 51.937 0.000 . 1 . . . A 1 CYS CA . 11543 1 5 . 1 1 1 1 CYS CB C 13 40.010 0.007 . 1 . . . A 1 CYS CB . 11543 1 6 . 1 1 2 2 TYR H H 1 8.833 0.002 . 1 . . . A 2 TYR H . 11543 1 7 . 1 1 2 2 TYR HA H 1 4.793 0.001 . 1 . . . A 2 TYR HA . 11543 1 8 . 1 1 2 2 TYR HB2 H 1 2.988 0.008 . 2 . . . A 2 TYR HB2 . 11543 1 9 . 1 1 2 2 TYR HB3 H 1 3.210 0.005 . 2 . . . A 2 TYR HB3 . 11543 1 10 . 1 1 2 2 TYR HD1 H 1 7.184 0.001 . 3 . . . A 2 TYR HD1 . 11543 1 11 . 1 1 2 2 TYR HD2 H 1 7.184 0.001 . 3 . . . A 2 TYR HD2 . 11543 1 12 . 1 1 2 2 TYR HE1 H 1 6.868 0.000 . 3 . . . A 2 TYR HE1 . 11543 1 13 . 1 1 2 2 TYR HE2 H 1 6.868 0.000 . 3 . . . A 2 TYR HE2 . 11543 1 14 . 1 1 2 2 TYR CA C 13 55.676 0.000 . 1 . . . A 2 TYR CA . 11543 1 15 . 1 1 2 2 TYR CB C 13 36.444 0.003 . 1 . . . A 2 TYR CB . 11543 1 16 . 1 1 3 3 ILE H H 1 7.642 0.002 . 1 . . . A 3 ILE H . 11543 1 17 . 1 1 3 3 ILE HA H 1 4.144 0.001 . 1 . . . A 3 ILE HA . 11543 1 18 . 1 1 3 3 ILE HB H 1 1.852 0.002 . 1 . . . A 3 ILE HB . 11543 1 19 . 1 1 3 3 ILE HG12 H 1 1.074 0.003 . 2 . . . A 3 ILE HG12 . 11543 1 20 . 1 1 3 3 ILE HG13 H 1 1.346 0.005 . 2 . . . A 3 ILE HG13 . 11543 1 21 . 1 1 3 3 ILE HG21 H 1 0.912 0.001 . 4 . . . A 3 ILE HG21 . 11543 1 22 . 1 1 3 3 ILE HG22 H 1 0.912 0.001 . 4 . . . A 3 ILE HG22 . 11543 1 23 . 1 1 3 3 ILE HG23 H 1 0.912 0.001 . 4 . . . A 3 ILE HG23 . 11543 1 24 . 1 1 3 3 ILE HD11 H 1 0.861 0.001 . 4 . . . A 3 ILE HD11 . 11543 1 25 . 1 1 3 3 ILE HD12 H 1 0.861 0.001 . 4 . . . A 3 ILE HD12 . 11543 1 26 . 1 1 3 3 ILE HD13 H 1 0.861 0.001 . 4 . . . A 3 ILE HD13 . 11543 1 27 . 1 1 3 3 ILE CA C 13 58.724 0.000 . 1 . . . A 3 ILE CA . 11543 1 28 . 1 1 3 3 ILE CB C 13 36.522 0.002 . 1 . . . A 3 ILE CB . 11543 1 29 . 1 1 4 4 GLN H H 1 8.532 0.002 . 1 . . . A 4 GLN H . 11543 1 30 . 1 1 4 4 GLN HA H 1 4.120 0.000 . 1 . . . A 4 GLN HA . 11543 1 31 . 1 1 4 4 GLN HB2 H 1 2.075 0.005 . 2 . . . A 4 GLN HB2 . 11543 1 32 . 1 1 4 4 GLN HB3 H 1 2.075 0.005 . 2 . . . A 4 GLN HB3 . 11543 1 33 . 1 1 4 4 GLN HG2 H 1 2.413 0.005 . 1 . . . A 4 GLN HG2 . 11543 1 34 . 1 1 4 4 GLN HG3 H 1 2.413 0.005 . 1 . . . A 4 GLN HG3 . 11543 1 35 . 1 1 4 4 GLN HE21 H 1 6.869 0.002 . 2 . . . A 4 GLN HE21 . 11543 1 36 . 1 1 4 4 GLN HE22 H 1 7.566 0.000 . 2 . . . A 4 GLN HE22 . 11543 1 37 . 1 1 4 4 GLN CA C 13 54.881 0.000 . 1 . . . A 4 GLN CA . 11543 1 38 . 1 1 4 4 GLN CB C 13 25.495 0.004 . 1 . . . A 4 GLN CB . 11543 1 39 . 1 1 4 4 GLN CG C 13 30.804 0.005 . 1 . . . A 4 GLN CG . 11543 1 40 . 1 1 5 5 GLY H H 1 8.706 0.001 . 1 . . . A 5 GLY H . 11543 1 41 . 1 1 5 5 GLY HA2 H 1 3.789 0.005 . 2 . . . A 5 GLY HA2 . 11543 1 42 . 1 1 5 5 GLY HA3 H 1 4.221 0.005 . 2 . . . A 5 GLY HA3 . 11543 1 43 . 1 1 5 5 GLY CA C 13 42.455 0.011 . 1 . . . A 5 GLY CA . 11543 1 44 . 1 1 6 6 CYS H H 1 8.203 0.001 . 1 . . . A 6 CYS H . 11543 1 45 . 1 1 6 6 CYS HA H 1 4.620 0.002 . 1 . . . A 6 CYS HA . 11543 1 46 . 1 1 6 6 CYS HB2 H 1 3.266 0.002 . 2 . . . A 6 CYS HB2 . 11543 1 47 . 1 1 6 6 CYS HB3 H 1 3.380 0.006 . 2 . . . A 6 CYS HB3 . 11543 1 48 . 1 1 6 6 CYS CA C 13 54.458 0.000 . 1 . . . A 6 CYS CA . 11543 1 49 . 1 1 6 6 CYS CB C 13 40.418 0.008 . 1 . . . A 6 CYS CB . 11543 1 50 . 1 1 7 7 THR H H 1 8.193 0.003 . 1 . . . A 7 THR H . 11543 1 51 . 1 1 7 7 THR HA H 1 4.363 0.005 . 1 . . . A 7 THR HA . 11543 1 52 . 1 1 7 7 THR HB H 1 4.236 0.001 . 1 . . . A 7 THR HB . 11543 1 53 . 1 1 7 7 THR HG21 H 1 1.224 0.003 . 1 . . . A 7 THR HG21 . 11543 1 54 . 1 1 7 7 THR HG22 H 1 1.224 0.003 . 1 . . . A 7 THR HG22 . 11543 1 55 . 1 1 7 7 THR HG23 H 1 1.224 0.003 . 1 . . . A 7 THR HG23 . 11543 1 56 . 1 1 7 7 THR CA C 13 59.159 0.000 . 1 . . . A 7 THR CA . 11543 1 57 . 1 1 7 7 THR CB C 13 66.926 0.014 . 1 . . . A 7 THR CB . 11543 1 58 . 1 1 7 7 THR CG2 C 13 18.892 0.000 . 1 . . . A 7 THR CG2 . 11543 1 59 . 1 1 8 8 LEU H H 1 8.288 0.001 . 1 . . . A 8 LEU H . 11543 1 60 . 1 1 8 8 LEU HA H 1 4.405 0.003 . 1 . . . A 8 LEU HA . 11543 1 61 . 1 1 8 8 LEU HB2 H 1 1.651 0.006 . 2 . . . A 8 LEU HB2 . 11543 1 62 . 1 1 8 8 LEU HB3 H 1 1.651 0.006 . 2 . . . A 8 LEU HB3 . 11543 1 63 . 1 1 8 8 LEU HG H 1 1.642 0.018 . 1 . . . A 8 LEU HG . 11543 1 64 . 1 1 8 8 LEU HD11 H 1 0.932 0.004 . 2 . . . A 8 LEU HD11 . 11543 1 65 . 1 1 8 8 LEU HD12 H 1 0.932 0.004 . 2 . . . A 8 LEU HD12 . 11543 1 66 . 1 1 8 8 LEU HD13 H 1 0.932 0.004 . 2 . . . A 8 LEU HD13 . 11543 1 67 . 1 1 8 8 LEU HD21 H 1 0.880 0.003 . 2 . . . A 8 LEU HD21 . 11543 1 68 . 1 1 8 8 LEU HD22 H 1 0.880 0.003 . 2 . . . A 8 LEU HD22 . 11543 1 69 . 1 1 8 8 LEU HD23 H 1 0.880 0.003 . 1 . . . A 8 LEU HD23 . 11543 1 70 . 1 1 8 8 LEU CA C 13 52.514 0.000 . 1 . . . A 8 LEU CA . 11543 1 71 . 1 1 8 8 LEU CB C 13 39.471 0.025 . 1 . . . A 8 LEU CB . 11543 1 72 . 1 1 8 8 LEU CG C 13 24.277 0.000 . 1 . . . A 8 LEU CG . 11543 1 73 . 1 1 8 8 LEU CD1 C 13 22.191 0.000 . 2 . . . A 8 LEU CD1 . 11543 1 74 . 1 1 9 9 SER H H 1 8.209 0.002 . 1 . . . A 9 SER H . 11543 1 75 . 1 1 9 9 SER HA H 1 4.403 0.005 . 1 . . . A 9 SER HA . 11543 1 76 . 1 1 9 9 SER HB2 H 1 3.855 0.007 . 2 . . . A 9 SER HB2 . 11543 1 77 . 1 1 9 9 SER HB3 H 1 3.855 0.007 . 2 . . . A 9 SER HB3 . 11543 1 78 . 1 1 9 9 SER CA C 13 55.241 0.000 . 1 . . . A 9 SER CA . 11543 1 79 . 1 1 9 9 SER CB C 13 61.068 0.000 . 1 . . . A 9 SER CB . 11543 1 80 . 1 1 10 10 NH2 HN1 H 1 7.539 0.000 . 2 . . . . 10 NH2 HN1 . 11543 1 81 . 1 1 10 10 NH2 HN2 H 1 7.151 0.000 . 2 . . . . 10 NH2 HN2 . 11543 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 21 11543 1 1 22 11543 1 1 23 11543 1 1 24 11543 1 1 25 11543 1 1 26 11543 1 stop_ save_