################################### # 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 6411 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 6411 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 LEU HA H 1 4.133 0.02 . 1 . . . . . . . . 6411 1 2 . 1 1 1 1 LEU HB2 H 1 1.793 0.02 . 2 . . . . . . . . 6411 1 3 . 1 1 1 1 LEU HB3 H 1 1.821 0.02 . 2 . . . . . . . . 6411 1 4 . 1 1 1 1 LEU HG H 1 1.001 0.02 . 1 . . . . . . . . 6411 1 5 . 1 1 2 2 SER H H 1 8.530 0.02 . 1 . . . . . . . . 6411 1 6 . 1 1 2 2 SER HA H 1 4.536 0.02 . 1 . . . . . . . . 6411 1 7 . 1 1 2 2 SER HB3 H 1 3.866 0.02 . 2 . . . . . . . . 6411 1 8 . 1 1 3 3 HIS H H 1 8.260 0.02 . 1 . . . . . . . . 6411 1 9 . 1 1 3 3 HIS HA H 1 4.758 0.02 . 1 . . . . . . . . 6411 1 10 . 1 1 3 3 HIS HB2 H 1 3.209 0.02 . 2 . . . . . . . . 6411 1 11 . 1 1 3 3 HIS HB3 H 1 3.281 0.02 . 2 . . . . . . . . 6411 1 12 . 1 1 3 3 HIS HE2 H 1 8.668 0.02 . 3 . . . . . . . . 6411 1 13 . 1 1 3 3 HIS HD1 H 1 7.736 0.02 . 3 . . . . . . . . 6411 1 14 . 1 1 4 4 GLY H H 1 8.317 0.02 . 1 . . . . . . . . 6411 1 15 . 1 1 4 4 GLY HA2 H 1 4.034 0.02 . 2 . . . . . . . . 6411 1 16 . 1 1 5 5 SER H H 1 8.150 0.02 . 1 . . . . . . . . 6411 1 17 . 1 1 5 5 SER HA H 1 4.479 0.02 . 1 . . . . . . . . 6411 1 18 . 1 1 5 5 SER HB3 H 1 3.906 0.02 . 2 . . . . . . . . 6411 1 19 . 1 1 6 6 ALA H H 1 8.119 0.02 . 1 . . . . . . . . 6411 1 20 . 1 1 6 6 ALA HA H 1 4.364 0.02 . 1 . . . . . . . . 6411 1 21 . 1 1 6 6 ALA HB1 H 1 1.413 0.02 . 1 . . . . . . . . 6411 1 22 . 1 1 6 6 ALA HB2 H 1 1.413 0.02 . 1 . . . . . . . . 6411 1 23 . 1 1 6 6 ALA HB3 H 1 1.413 0.02 . 1 . . . . . . . . 6411 1 24 . 1 1 7 7 GLN H H 1 8.073 0.02 . 1 . . . . . . . . 6411 1 25 . 1 1 7 7 GLN HA H 1 4.455 0.02 . 1 . . . . . . . . 6411 1 26 . 1 1 7 7 GLN HB2 H 1 2.008 0.02 . 2 . . . . . . . . 6411 1 27 . 1 1 7 7 GLN HB3 H 1 2.112 0.02 . 2 . . . . . . . . 6411 1 28 . 1 1 7 7 GLN HG3 H 1 2.359 0.02 . 2 . . . . . . . . 6411 1 29 . 1 1 7 7 GLN HE22 H 1 7.380 0.02 . 2 . . . . . . . . 6411 1 30 . 1 1 7 7 GLN HE21 H 1 6.693 0.02 . 2 . . . . . . . . 6411 1 31 . 1 1 8 8 VAL H H 1 7.942 0.02 . 1 . . . . . . . . 6411 1 32 . 1 1 8 8 VAL HA H 1 4.027 0.02 . 1 . . . . . . . . 6411 1 33 . 1 1 8 8 VAL HB H 1 2.147 0.02 . 1 . . . . . . . . 6411 1 34 . 1 1 8 8 VAL HG21 H 1 0.963 0.02 . 2 . . . . . . . . 6411 1 35 . 1 1 8 8 VAL HG22 H 1 0.963 0.02 . 2 . . . . . . . . 6411 1 36 . 1 1 8 8 VAL HG23 H 1 0.963 0.02 . 2 . . . . . . . . 6411 1 37 . 1 1 9 9 LYS H H 1 7.977 0.02 . 1 . . . . . . . . 6411 1 38 . 1 1 9 9 LYS HA H 1 4.241 0.02 . 1 . . . . . . . . 6411 1 39 . 1 1 9 9 LYS HB2 H 1 1.788 0.02 . 2 . . . . . . . . 6411 1 40 . 1 1 9 9 LYS HB3 H 1 1.873 0.02 . 2 . . . . . . . . 6411 1 41 . 1 1 9 9 LYS HG3 H 1 1.718 0.02 . 2 . . . . . . . . 6411 1 42 . 1 1 9 9 LYS HD2 H 1 1.486 0.02 . 2 . . . . . . . . 6411 1 43 . 1 1 9 9 LYS HE3 H 1 3.015 0.02 . 2 . . . . . . . . 6411 1 44 . 1 1 10 10 GLY H H 1 8.185 0.02 . 1 . . . . . . . . 6411 1 45 . 1 1 10 10 GLY HA2 H 1 3.906 0.02 . 2 . . . . . . . . 6411 1 46 . 1 1 11 11 HIS H H 1 8.168 0.02 . 1 . . . . . . . . 6411 1 47 . 1 1 11 11 HIS HA H 1 4.661 0.02 . 1 . . . . . . . . 6411 1 48 . 1 1 11 11 HIS HB2 H 1 3.253 0.02 . 2 . . . . . . . . 6411 1 49 . 1 1 11 11 HIS HB3 H 1 3.336 0.02 . 2 . . . . . . . . 6411 1 50 . 1 1 11 11 HIS HE2 H 1 8.694 0.02 . 3 . . . . . . . . 6411 1 51 . 1 1 11 11 HIS HD1 H 1 7.397 0.02 . 3 . . . . . . . . 6411 1 52 . 1 1 12 12 GLY H H 1 8.296 0.02 . 1 . . . . . . . . 6411 1 53 . 1 1 12 12 GLY HA2 H 1 4.000 0.02 . 2 . . . . . . . . 6411 1 54 . 1 1 13 13 ALA H H 1 8.110 0.02 . 1 . . . . . . . . 6411 1 55 . 1 1 13 13 ALA HA H 1 4.325 0.02 . 1 . . . . . . . . 6411 1 56 . 1 1 13 13 ALA HB1 H 1 1.418 0.02 . 1 . . . . . . . . 6411 1 57 . 1 1 13 13 ALA HB2 H 1 1.418 0.02 . 1 . . . . . . . . 6411 1 58 . 1 1 13 13 ALA HB3 H 1 1.418 0.02 . 1 . . . . . . . . 6411 1 59 . 1 1 14 14 LYS H H 1 8.009 0.02 . 1 . . . . . . . . 6411 1 60 . 1 1 14 14 LYS HA H 1 4.243 0.02 . 1 . . . . . . . . 6411 1 61 . 1 1 14 14 LYS HB2 H 1 1.818 0.02 . 2 . . . . . . . . 6411 1 62 . 1 1 14 14 LYS HB3 H 1 1.874 0.02 . 2 . . . . . . . . 6411 1 63 . 1 1 14 14 LYS HG3 H 1 1.705 0.02 . 2 . . . . . . . . 6411 1 64 . 1 1 14 14 LYS HD3 H 1 1.461 0.02 . 2 . . . . . . . . 6411 1 65 . 1 1 14 14 LYS HE3 H 1 3.015 0.02 . 2 . . . . . . . . 6411 1 66 . 1 1 14 14 LYS HZ1 H 1 7.409 0.02 . 1 . . . . . . . . 6411 1 67 . 1 1 14 14 LYS HZ2 H 1 7.409 0.02 . 1 . . . . . . . . 6411 1 68 . 1 1 14 14 LYS HZ3 H 1 7.409 0.02 . 1 . . . . . . . . 6411 1 69 . 1 1 15 15 NH2 HN1 H 1 6.900 0.02 . 2 . . . . . . . . 6411 1 70 . 1 1 15 15 NH2 HN2 H 1 7.290 0.02 . 2 . . . . . . . . 6411 1 stop_ save_