################################### # 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 11554 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'spectral resolution' _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 11554 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11554 1 4 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 11554 1 5 '2D 1H-13C HSQC aromatic' 1 $sample_1 isotropic 11554 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 HA H 1 4.108 0.01 . . . . . A 2 LEU HA . 11554 1 2 . 1 1 2 2 LEU HB2 H 1 1.709 0.01 . . . . . A 2 LEU HB2 . 11554 1 3 . 1 1 2 2 LEU HD11 H 1 0.991 0.01 . . . . . A 2 LEU HD11 . 11554 1 4 . 1 1 2 2 LEU HD12 H 1 0.991 0.01 . . . . . A 2 LEU HD12 . 11554 1 5 . 1 1 2 2 LEU HD13 H 1 0.991 0.01 . . . . . A 2 LEU HD13 . 11554 1 6 . 1 1 2 2 LEU HD21 H 1 0.91 0.01 . . . . . A 2 LEU HD21 . 11554 1 7 . 1 1 2 2 LEU HD22 H 1 0.91 0.01 . . . . . A 2 LEU HD22 . 11554 1 8 . 1 1 2 2 LEU HD23 H 1 0.91 0.01 . . . . . A 2 LEU HD23 . 11554 1 9 . 1 1 3 3 LEU H H 1 8.935 0.01 . . . . . A 3 LEU H . 11554 1 10 . 1 1 3 3 LEU HA H 1 4.014 0.01 . . . . . A 3 LEU HA . 11554 1 11 . 1 1 3 3 LEU HB2 H 1 1.732 0.01 . . . . . A 3 LEU HB2 . 11554 1 12 . 1 1 3 3 LEU HB3 H 1 1.63 0.01 . . . . . A 3 LEU HB3 . 11554 1 13 . 1 1 3 3 LEU HD11 H 1 0.936 0.01 . . . . . A 3 LEU HD11 . 11554 1 14 . 1 1 3 3 LEU HD12 H 1 0.936 0.01 . . . . . A 3 LEU HD12 . 11554 1 15 . 1 1 3 3 LEU HD13 H 1 0.936 0.01 . . . . . A 3 LEU HD13 . 11554 1 16 . 1 1 3 3 LEU HD21 H 1 0.881 0.01 . . . . . A 3 LEU HD21 . 11554 1 17 . 1 1 3 3 LEU HD22 H 1 0.881 0.01 . . . . . A 3 LEU HD22 . 11554 1 18 . 1 1 3 3 LEU HD23 H 1 0.881 0.01 . . . . . A 3 LEU HD23 . 11554 1 19 . 1 1 4 4 LYS H H 1 7.984 0.01 . . . . . A 4 LYS H . 11554 1 20 . 1 1 4 4 LYS HA H 1 3.897 0.01 . . . . . A 4 LYS HA . 11554 1 21 . 1 1 4 4 LYS HB2 H 1 1.825 0.01 . . . . . A 4 LYS HB2 . 11554 1 22 . 1 1 4 4 LYS HB3 H 1 1.778 0.01 . . . . . A 4 LYS HB3 . 11554 1 23 . 1 1 4 4 LYS HG2 H 1 1.409 0.01 . . . . . A 4 LYS HG2 . 11554 1 24 . 1 1 4 4 LYS HG3 H 1 1.306 0.01 . . . . . A 4 LYS HG3 . 11554 1 25 . 1 1 4 4 LYS HD2 H 1 1.621 0.01 . . . . . A 4 LYS HD2 . 11554 1 26 . 1 1 4 4 LYS HD3 H 1 1.621 0.01 . . . . . A 4 LYS HD3 . 11554 1 27 . 1 1 4 4 LYS HE2 H 1 2.878 0.01 . . . . . A 4 LYS HE2 . 11554 1 28 . 1 1 4 4 LYS HE3 H 1 2.878 0.01 . . . . . A 4 LYS HE3 . 11554 1 29 . 1 1 5 5 PHE H H 1 7.876 0.01 . . . . . A 5 PHE H . 11554 1 30 . 1 1 5 5 PHE HA H 1 4.405 0.01 . . . . . A 5 PHE HA . 11554 1 31 . 1 1 5 5 PHE HB2 H 1 3.312 0.01 . . . . . A 5 PHE HB2 . 11554 1 32 . 1 1 5 5 PHE HB3 H 1 3.248 0.01 . . . . . A 5 PHE HB3 . 11554 1 33 . 1 1 5 5 PHE HD1 H 1 7.163 0.01 . . . . . A 5 PHE HD1 . 11554 1 34 . 1 1 5 5 PHE HD2 H 1 7.163 0.01 . . . . . A 5 PHE HD2 . 11554 1 35 . 1 1 5 5 PHE HE1 H 1 7.213 0.01 . . . . . A 5 PHE HE1 . 11554 1 36 . 1 1 5 5 PHE HE2 H 1 7.213 0.01 . . . . . A 5 PHE HE2 . 11554 1 37 . 1 1 5 5 PHE HZ H 1 7.213 0.01 . . . . . A 5 PHE HZ . 11554 1 38 . 1 1 6 6 ILE H H 1 8.357 0.01 . . . . . A 6 ILE H . 11554 1 39 . 1 1 6 6 ILE HA H 1 3.577 0.01 . . . . . A 6 ILE HA . 11554 1 40 . 1 1 6 6 ILE HB H 1 2.04 0.01 . . . . . A 6 ILE HB . 11554 1 41 . 1 1 6 6 ILE HG12 H 1 1.819 0.01 . . . . . A 6 ILE HG12 . 11554 1 42 . 1 1 6 6 ILE HG13 H 1 1.313 0.01 . . . . . A 6 ILE HG13 . 11554 1 43 . 1 1 6 6 ILE HG21 H 1 0.882 0.01 . . . . . A 6 ILE HG21 . 11554 1 44 . 1 1 6 6 ILE HG22 H 1 0.882 0.01 . . . . . A 6 ILE HG22 . 11554 1 45 . 1 1 6 6 ILE HG23 H 1 0.882 0.01 . . . . . A 6 ILE HG23 . 11554 1 46 . 1 1 6 6 ILE HD11 H 1 0.833 0.01 . . . . . A 6 ILE HD11 . 11554 1 47 . 1 1 6 6 ILE HD12 H 1 0.833 0.01 . . . . . A 6 ILE HD12 . 11554 1 48 . 1 1 6 6 ILE HD13 H 1 0.833 0.01 . . . . . A 6 ILE HD13 . 11554 1 49 . 1 1 7 7 LYS H H 1 8.284 0.01 . . . . . A 7 LYS H . 11554 1 50 . 1 1 7 7 LYS HA H 1 3.795 0.01 . . . . . A 7 LYS HA . 11554 1 51 . 1 1 7 7 LYS HB2 H 1 1.893 0.01 . . . . . A 7 LYS HB2 . 11554 1 52 . 1 1 7 7 LYS HB3 H 1 1.843 0.01 . . . . . A 7 LYS HB3 . 11554 1 53 . 1 1 7 7 LYS HG2 H 1 1.351 0.01 . . . . . A 7 LYS HG2 . 11554 1 54 . 1 1 7 7 LYS HG3 H 1 1.583 0.01 . . . . . A 7 LYS HG3 . 11554 1 55 . 1 1 7 7 LYS HD2 H 1 1.632 0.01 . . . . . A 7 LYS HD2 . 11554 1 56 . 1 1 7 7 LYS HD3 H 1 1.632 0.01 . . . . . A 7 LYS HD3 . 11554 1 57 . 1 1 7 7 LYS HE2 H 1 2.86 0.01 . . . . . A 7 LYS HE2 . 11554 1 58 . 1 1 7 7 LYS HE3 H 1 2.86 0.01 . . . . . A 7 LYS HE3 . 11554 1 59 . 1 1 8 8 TRP H H 1 7.782 0.01 . . . . . A 8 TRP H . 11554 1 60 . 1 1 8 8 TRP HA H 1 4.155 0.01 . . . . . A 8 TRP HA . 11554 1 61 . 1 1 8 8 TRP HB2 H 1 3.265 0.01 . . . . . A 8 TRP HB2 . 11554 1 62 . 1 1 8 8 TRP HB3 H 1 3.536 0.01 . . . . . A 8 TRP HB3 . 11554 1 63 . 1 1 8 8 TRP HD1 H 1 7.266 0.01 . . . . . A 8 TRP HD1 . 11554 1 64 . 1 1 8 8 TRP HE3 H 1 7.247 0.01 . . . . . A 8 TRP HE3 . 11554 1 65 . 1 1 8 8 TRP HZ2 H 1 7.479 0.01 . . . . . A 8 TRP HZ2 . 11554 1 66 . 1 1 8 8 TRP HZ3 H 1 6.837 0.01 . . . . . A 8 TRP HZ3 . 11554 1 67 . 1 1 8 8 TRP HH2 H 1 7.069 0.01 . . . . . A 8 TRP HH2 . 11554 1 68 . 1 1 9 9 LEU H H 1 8.05 0.01 . . . . . A 9 LEU H . 11554 1 69 . 1 1 9 9 LEU HA H 1 3.148 0.01 . . . . . A 9 LEU HA . 11554 1 70 . 1 1 9 9 LEU HB2 H 1 1.538 0.01 . . . . . A 9 LEU HB2 . 11554 1 71 . 1 1 9 9 LEU HB3 H 1 1.428 0.01 . . . . . A 9 LEU HB3 . 11554 1 72 . 1 1 9 9 LEU HD11 H 1 0.717 0.01 . . . . . A 9 LEU HD11 . 11554 1 73 . 1 1 9 9 LEU HD12 H 1 0.717 0.01 . . . . . A 9 LEU HD12 . 11554 1 74 . 1 1 9 9 LEU HD13 H 1 0.717 0.01 . . . . . A 9 LEU HD13 . 11554 1 75 . 1 1 9 9 LEU HD21 H 1 0.717 0.01 . . . . . A 9 LEU HD21 . 11554 1 76 . 1 1 9 9 LEU HD22 H 1 0.717 0.01 . . . . . A 9 LEU HD22 . 11554 1 77 . 1 1 9 9 LEU HD23 H 1 0.717 0.01 . . . . . A 9 LEU HD23 . 11554 1 78 . 1 1 10 10 LEU H H 1 7.559 0.01 . . . . . A 10 LEU H . 11554 1 79 . 1 1 10 10 LEU HA H 1 3.961 0.01 . . . . . A 10 LEU HA . 11554 1 80 . 1 1 10 10 LEU HB2 H 1 1.652 0.01 . . . . . A 10 LEU HB2 . 11554 1 81 . 1 1 10 10 LEU HB3 H 1 1.493 0.01 . . . . . A 10 LEU HB3 . 11554 1 82 . 1 1 10 10 LEU HG H 1 1.761 0.01 . . . . . A 10 LEU HG . 11554 1 83 . 1 1 10 10 LEU HD11 H 1 0.78 0.01 . . . . . A 10 LEU HD11 . 11554 1 84 . 1 1 10 10 LEU HD12 H 1 0.78 0.01 . . . . . A 10 LEU HD12 . 11554 1 85 . 1 1 10 10 LEU HD13 H 1 0.78 0.01 . . . . . A 10 LEU HD13 . 11554 1 86 . 1 1 10 10 LEU HD21 H 1 0.748 0.01 . . . . . A 10 LEU HD21 . 11554 1 87 . 1 1 10 10 LEU HD22 H 1 0.748 0.01 . . . . . A 10 LEU HD22 . 11554 1 88 . 1 1 10 10 LEU HD23 H 1 0.748 0.01 . . . . . A 10 LEU HD23 . 11554 1 stop_ save_