################################### # 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 6220 _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 _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 . 6220 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 LEU H H 1 8.63 . . . . . . . . . . . 6220 1 2 . 1 1 2 2 LEU HA H 1 4.33 . . . . . . . . . . . 6220 1 3 . 1 1 2 2 LEU HB2 H 1 2.19 . . . . . . . . . . . 6220 1 4 . 1 1 2 2 LEU HG H 1 1.83 . . . . . . . . . . . 6220 1 5 . 1 1 2 2 LEU HD11 H 1 1.15 . . . . . . . . . . . 6220 1 6 . 1 1 2 2 LEU HD12 H 1 1.15 . . . . . . . . . . . 6220 1 7 . 1 1 2 2 LEU HD13 H 1 1.15 . . . . . . . . . . . 6220 1 8 . 1 1 2 2 LEU HD21 H 1 1.06 . . . . . . . . . . . 6220 1 9 . 1 1 2 2 LEU HD22 H 1 1.06 . . . . . . . . . . . 6220 1 10 . 1 1 2 2 LEU HD23 H 1 1.06 . . . . . . . . . . . 6220 1 11 . 1 1 3 3 GLY H H 1 8.61 . . . . . . . . . . . 6220 1 12 . 1 1 3 3 GLY HA2 H 1 4.23 . . . . . . . . . . . 6220 1 13 . 1 1 4 4 LYS H H 1 8.24 . . . . . . . . . . . 6220 1 14 . 1 1 4 4 LYS HA H 1 4.35 . . . . . . . . . . . 6220 1 15 . 1 1 4 4 LYS HB2 H 1 2.11 . . . . . . . . . . . 6220 1 16 . 1 1 4 4 LYS HB3 H 1 2.03 . . . . . . . . . . . 6220 1 17 . 1 1 4 4 LYS HG2 H 1 1.66 . . . . . . . . . . . 6220 1 18 . 1 1 4 4 LYS HD2 H 1 1.87 . . . . . . . . . . . 6220 1 19 . 1 1 4 4 LYS HZ1 H 1 7.86 . . . . . . . . . . . 6220 1 20 . 1 1 4 4 LYS HZ2 H 1 7.86 . . . . . . . . . . . 6220 1 21 . 1 1 4 4 LYS HZ3 H 1 7.86 . . . . . . . . . . . 6220 1 22 . 1 1 5 5 ILE H H 1 8.13 . . . . . . . . . . . 6220 1 23 . 1 1 5 5 ILE HA H 1 4.00 . . . . . . . . . . . 6220 1 24 . 1 1 5 5 ILE HB H 1 2.33 . . . . . . . . . . . 6220 1 25 . 1 1 5 5 ILE HG12 H 1 1.40 . . . . . . . . . . . 6220 1 26 . 1 1 5 5 ILE HG21 H 1 1.12 . . . . . . . . . . . 6220 1 27 . 1 1 5 5 ILE HG22 H 1 1.12 . . . . . . . . . . . 6220 1 28 . 1 1 5 5 ILE HG23 H 1 1.12 . . . . . . . . . . . 6220 1 29 . 1 1 5 5 ILE HD11 H 1 1.09 . . . . . . . . . . . 6220 1 30 . 1 1 5 5 ILE HD12 H 1 1.09 . . . . . . . . . . . 6220 1 31 . 1 1 5 5 ILE HD13 H 1 1.09 . . . . . . . . . . . 6220 1 32 . 1 1 6 6 TRP H H 1 8.41 . . . . . . . . . . . 6220 1 33 . 1 1 6 6 TRP HA H 1 4.89 . . . . . . . . . . . 6220 1 34 . 1 1 6 6 TRP HB2 H 1 3.52 . . . . . . . . . . . 6220 1 35 . 1 1 6 6 TRP HD1 H 1 7.42 . . . . . . . . . . . 6220 1 36 . 1 1 6 6 TRP HZ3 H 1 7.42 . . . . . . . . . . . 6220 1 37 . 1 1 6 6 TRP HZ2 H 1 7.63 . . . . . . . . . . . 6220 1 38 . 1 1 6 6 TRP HH2 H 1 7.05 . . . . . . . . . . . 6220 1 39 . 1 1 6 6 TRP HE3 H 1 7.61 . . . . . . . . . . . 6220 1 40 . 1 1 6 6 TRP HE1 H 1 9.83 . . . . . . . . . . . 6220 1 41 . 1 1 7 7 GLU H H 1 8.33 . . . . . . . . . . . 6220 1 42 . 1 1 7 7 GLU HA H 1 3.88 . . . . . . . . . . . 6220 1 43 . 1 1 7 7 GLU HB2 H 1 2.25 . . . . . . . . . . . 6220 1 44 . 1 1 7 7 GLU HG2 H 1 2.58 . . . . . . . . . . . 6220 1 45 . 1 1 8 8 GLY H H 1 8.19 . . . . . . . . . . . 6220 1 46 . 1 1 8 8 GLY HA2 H 1 4.00 . . . . . . . . . . . 6220 1 47 . 1 1 9 9 ILE H H 1 8.62 . . . . . . . . . . . 6220 1 48 . 1 1 9 9 ILE HA H 1 3.86 . . . . . . . . . . . 6220 1 49 . 1 1 9 9 ILE HB H 1 2.19 . . . . . . . . . . . 6220 1 50 . 1 1 9 9 ILE HG12 H 1 1.82 . . . . . . . . . . . 6220 1 51 . 1 1 9 9 ILE HG13 H 1 1.30 . . . . . . . . . . . 6220 1 52 . 1 1 9 9 ILE HG21 H 1 1.06 . . . . . . . . . . . 6220 1 53 . 1 1 9 9 ILE HG22 H 1 1.06 . . . . . . . . . . . 6220 1 54 . 1 1 9 9 ILE HG23 H 1 1.06 . . . . . . . . . . . 6220 1 55 . 1 1 9 9 ILE HD11 H 1 0.99 . . . . . . . . . . . 6220 1 56 . 1 1 9 9 ILE HD12 H 1 0.99 . . . . . . . . . . . 6220 1 57 . 1 1 9 9 ILE HD13 H 1 0.99 . . . . . . . . . . . 6220 1 58 . 1 1 10 10 LYS H H 1 8.26 . . . . . . . . . . . 6220 1 59 . 1 1 10 10 LYS HA H 1 3.78 . . . . . . . . . . . 6220 1 60 . 1 1 10 10 LYS HB2 H 1 1.59 . . . . . . . . . . . 6220 1 61 . 1 1 10 10 LYS HG2 H 1 1.00 . . . . . . . . . . . 6220 1 62 . 1 1 10 10 LYS HG3 H 1 0.91 . . . . . . . . . . . 6220 1 63 . 1 1 10 10 LYS HD2 H 1 1.52 . . . . . . . . . . . 6220 1 64 . 1 1 10 10 LYS HE2 H 1 2.90 . . . . . . . . . . . 6220 1 65 . 1 1 10 10 LYS HZ1 H 1 7.90 . . . . . . . . . . . 6220 1 66 . 1 1 10 10 LYS HZ2 H 1 7.90 . . . . . . . . . . . 6220 1 67 . 1 1 10 10 LYS HZ3 H 1 7.90 . . . . . . . . . . . 6220 1 68 . 1 1 11 11 SER H H 1 7.90 . . . . . . . . . . . 6220 1 69 . 1 1 11 11 SER HA H 1 4.33 . . . . . . . . . . . 6220 1 70 . 1 1 11 11 SER HB2 H 1 4.12 . . . . . . . . . . . 6220 1 71 . 1 1 12 12 LEU H H 1 7.86 . . . . . . . . . . . 6220 1 72 . 1 1 12 12 LEU HA H 1 4.20 . . . . . . . . . . . 6220 1 73 . 1 1 12 12 LEU HB2 H 1 1.73 . . . . . . . . . . . 6220 1 74 . 1 1 12 12 LEU HG H 1 1.25 . . . . . . . . . . . 6220 1 75 . 1 1 12 12 LEU HD11 H 1 0.94 . . . . . . . . . . . 6220 1 76 . 1 1 12 12 LEU HD12 H 1 0.94 . . . . . . . . . . . 6220 1 77 . 1 1 12 12 LEU HD13 H 1 0.94 . . . . . . . . . . . 6220 1 78 . 1 1 12 12 LEU HD21 H 1 0.86 . . . . . . . . . . . 6220 1 79 . 1 1 12 12 LEU HD22 H 1 0.86 . . . . . . . . . . . 6220 1 80 . 1 1 12 12 LEU HD23 H 1 0.86 . . . . . . . . . . . 6220 1 81 . 1 1 13 13 NFA H H 1 7.82 . . . . . . . . . . . 6220 1 82 . 1 1 13 13 NFA HA H 1 4.65 . . . . . . . . . . . 6220 1 83 . 1 1 13 13 NFA HB2 H 1 3.43 . . . . . . . . . . . 6220 1 84 . 1 1 13 13 NFA HB3 H 1 2.97 . . . . . . . . . . . 6220 1 85 . 1 1 13 13 NFA HD1 H 1 7.13 . . . . . . . . . . . 6220 1 86 . 1 1 13 13 NFA HE1 H 1 7.50 . . . . . . . . . . . 6220 1 87 . 1 1 13 13 NFA HZ H 1 7.40 . . . . . . . . . . . 6220 1 stop_ save_