################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31265 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 NOESY' . . . 31265 1 2 '2D 1H-1H TOCSY' . . . 31265 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 PHE H H 1 8.060 0.020 . 1 . . . . A 1 PHE H1 . 31265 1 2 . 1 . 1 1 1 PHE HA H 1 4.420 0.020 . 1 . . . . A 1 PHE HA . 31265 1 3 . 1 . 1 1 1 PHE HB2 H 1 2.438 0.020 . 2 . . . . A 1 PHE HB2 . 31265 1 4 . 1 . 1 1 1 PHE HB3 H 1 2.597 0.020 . 2 . . . . A 1 PHE HB3 . 31265 1 5 . 1 . 1 1 1 PHE HD1 H 1 6.739 0.020 . 1 . . . . A 1 PHE HD1 . 31265 1 6 . 1 . 1 1 1 PHE HD2 H 1 6.739 0.020 . 1 . . . . A 1 PHE HD2 . 31265 1 7 . 1 . 1 1 1 PHE HE1 H 1 6.896 0.020 . 1 . . . . A 1 PHE HE1 . 31265 1 8 . 1 . 1 1 1 PHE HE2 H 1 6.896 0.020 . 1 . . . . A 1 PHE HE2 . 31265 1 9 . 1 . 1 1 1 PHE HZ H 1 6.903 0.020 . 1 . . . . A 1 PHE HZ . 31265 1 10 . 1 . 1 2 2 HIS H H 1 8.120 0.020 . 1 . . . . A 2 HIS H . 31265 1 11 . 1 . 1 2 2 HIS HA H 1 4.305 0.020 . 1 . . . . A 2 HIS HA . 31265 1 12 . 1 . 1 2 2 HIS HB2 H 1 2.680 0.020 . 2 . . . . A 2 HIS HB2 . 31265 1 13 . 1 . 1 2 2 HIS HB3 H 1 2.756 0.020 . 2 . . . . A 2 HIS HB3 . 31265 1 14 . 1 . 1 2 2 HIS HD2 H 1 6.620 0.020 . 1 . . . . A 2 HIS HD2 . 31265 1 15 . 1 . 1 2 2 HIS HE1 H 1 7.890 0.020 . 1 . . . . A 2 HIS HE1 . 31265 1 16 . 1 . 1 3 3 SER H H 1 8.170 0.020 . 1 . . . . A 3 SER H . 31265 1 17 . 1 . 1 3 3 SER HA H 1 4.210 0.020 . 1 . . . . A 3 SER HA . 31265 1 18 . 1 . 1 3 3 SER HB2 H 1 3.465 0.020 . 2 . . . . A 3 SER HB2 . 31265 1 19 . 1 . 1 3 3 SER HB3 H 1 3.396 0.020 . 2 . . . . A 3 SER HB3 . 31265 1 20 . 1 . 1 4 4 HIS H H 1 8.445 0.020 . 1 . . . . A 4 HIS H . 31265 1 21 . 1 . 1 4 4 HIS HA H 1 4.330 0.020 . 1 . . . . A 4 HIS HA . 31265 1 22 . 1 . 1 4 4 HIS HB2 H 1 2.696 0.020 . 2 . . . . A 4 HIS HB2 . 31265 1 23 . 1 . 1 4 4 HIS HB3 H 1 2.862 0.020 . 2 . . . . A 4 HIS HB3 . 31265 1 24 . 1 . 1 4 4 HIS HD2 H 1 6.816 0.020 . 1 . . . . A 4 HIS HD2 . 31265 1 25 . 1 . 1 4 4 HIS HE1 H 1 8.060 0.020 . 1 . . . . A 4 HIS HE1 . 31265 1 26 . 1 . 1 5 5 ORN HA H 1 3.730 0.020 . 1 . . . . A 5 ORN HA . 31265 1 27 . 1 . 1 5 5 ORN HB2 H 1 1.445 0.020 . 2 . . . . A 5 ORN HB2 . 31265 1 28 . 1 . 1 5 5 ORN HB3 H 1 1.445 0.020 . 2 . . . . A 5 ORN HB3 . 31265 1 29 . 1 . 1 5 5 ORN HD2 H 1 2.742 0.020 . 2 . . . . A 5 ORN HD2 . 31265 1 30 . 1 . 1 5 5 ORN HD3 H 1 3.077 0.020 . 2 . . . . A 5 ORN HD3 . 31265 1 31 . 1 . 1 5 5 ORN HE1 H 1 7.936 0.020 . 1 . . . . A 5 ORN HE1 . 31265 1 32 . 1 . 1 5 5 ORN HE2 H 1 7.936 0.020 . 1 . . . . A 5 ORN HE2 . 31265 1 33 . 1 . 1 5 5 ORN HG2 H 1 1.219 0.020 . 2 . . . . A 5 ORN HG2 . 31265 1 34 . 1 . 1 5 5 ORN HG3 H 1 1.219 0.020 . 2 . . . . A 5 ORN HG3 . 31265 1 35 . 1 . 1 6 6 PHE H H 1 8.280 0.020 . 1 . . . . A 6 PHE H . 31265 1 36 . 1 . 1 6 6 PHE HA H 1 4.470 0.020 . 1 . . . . A 6 PHE HA . 31265 1 37 . 1 . 1 6 6 PHE HB2 H 1 2.624 0.020 . 2 . . . . A 6 PHE HB2 . 31265 1 38 . 1 . 1 6 6 PHE HB3 H 1 2.692 0.020 . 2 . . . . A 6 PHE HB3 . 31265 1 39 . 1 . 1 6 6 PHE HD1 H 1 6.800 0.020 . 1 . . . . A 6 PHE HD1 . 31265 1 40 . 1 . 1 6 6 PHE HD2 H 1 6.800 0.020 . 1 . . . . A 6 PHE HD2 . 31265 1 41 . 1 . 1 6 6 PHE HE1 H 1 6.810 0.020 . 1 . . . . A 6 PHE HE1 . 31265 1 42 . 1 . 1 6 6 PHE HE2 H 1 6.810 0.020 . 1 . . . . A 6 PHE HE2 . 31265 1 43 . 1 . 1 6 6 PHE HZ H 1 6.950 0.020 . 1 . . . . A 6 PHE HZ . 31265 1 44 . 1 . 1 7 7 ILE H H 1 8.160 0.020 . 1 . . . . A 7 ILE H . 31265 1 45 . 1 . 1 7 7 ILE HA H 1 3.870 0.020 . 1 . . . . A 7 ILE HA . 31265 1 46 . 1 . 1 7 7 ILE HB H 1 1.363 0.020 . 1 . . . . A 7 ILE HB . 31265 1 47 . 1 . 1 7 7 ILE HG12 H 1 0.697 0.020 . 2 . . . . A 7 ILE HG12 . 31265 1 48 . 1 . 1 7 7 ILE HG13 H 1 1.040 0.020 . 2 . . . . A 7 ILE HG13 . 31265 1 49 . 1 . 1 7 7 ILE HG21 H 1 0.430 0.020 . 1 . . . . A 7 ILE HG21 . 31265 1 50 . 1 . 1 7 7 ILE HG22 H 1 0.430 0.020 . 1 . . . . A 7 ILE HG22 . 31265 1 51 . 1 . 1 7 7 ILE HG23 H 1 0.430 0.020 . 1 . . . . A 7 ILE HG23 . 31265 1 52 . 1 . 1 7 7 ILE HD11 H 1 0.390 0.020 . 1 . . . . A 7 ILE HD11 . 31265 1 53 . 1 . 1 7 7 ILE HD12 H 1 0.390 0.020 . 1 . . . . A 7 ILE HD12 . 31265 1 54 . 1 . 1 7 7 ILE HD13 H 1 0.390 0.020 . 1 . . . . A 7 ILE HD13 . 31265 1 55 . 1 . 1 8 8 HIS H H 1 8.356 0.020 . 1 . . . . A 8 HIS H . 31265 1 56 . 1 . 1 8 8 HIS HA H 1 4.792 0.020 . 1 . . . . A 8 HIS HA . 31265 1 57 . 1 . 1 8 8 HIS HB2 H 1 2.577 0.020 . 2 . . . . A 8 HIS HB2 . 31265 1 58 . 1 . 1 8 8 HIS HB3 H 1 2.780 0.020 . 2 . . . . A 8 HIS HB3 . 31265 1 59 . 1 . 1 8 8 HIS HD2 H 1 6.820 0.020 . 1 . . . . A 8 HIS HD2 . 31265 1 60 . 1 . 1 8 8 HIS HE1 H 1 7.880 0.020 . 1 . . . . A 8 HIS HE1 . 31265 1 61 . 1 . 1 9 9 SAR HA2 H 1 3.390 0.020 . 2 . . . . A 9 SAR HA2 . 31265 1 62 . 1 . 1 9 9 SAR HA3 H 1 4.120 0.020 . 2 . . . . A 9 SAR HA3 . 31265 1 63 . 1 . 1 9 9 SAR HN1 H 1 2.699 0.020 . 1 . . . . A 9 SAR HN1 . 31265 1 64 . 1 . 1 9 9 SAR HN2 H 1 2.699 0.020 . 1 . . . . A 9 SAR HN2 . 31265 1 65 . 1 . 1 9 9 SAR HN3 H 1 2.699 0.020 . 1 . . . . A 9 SAR HN3 . 31265 1 66 . 1 . 1 10 10 HIS H H 1 7.986 0.020 . 1 . . . . A 10 HIS H . 31265 1 67 . 1 . 1 10 10 HIS HA H 1 4.260 0.020 . 1 . . . . A 10 HIS HA . 31265 1 68 . 1 . 1 10 10 HIS HB2 H 1 2.704 0.020 . 2 . . . . A 10 HIS HB2 . 31265 1 69 . 1 . 1 10 10 HIS HB3 H 1 2.854 0.020 . 2 . . . . A 10 HIS HB3 . 31265 1 70 . 1 . 1 10 10 HIS HD2 H 1 6.880 0.020 . 1 . . . . A 10 HIS HD2 . 31265 1 71 . 1 . 1 10 10 HIS HE1 H 1 8.160 0.020 . 1 . . . . A 10 HIS HE1 . 31265 1 72 . 1 . 1 11 11 ORN HA H 1 3.720 0.020 . 1 . . . . A 11 ORN HA . 31265 1 73 . 1 . 1 11 11 ORN HB2 H 1 1.452 0.020 . 2 . . . . A 11 ORN HB2 . 31265 1 74 . 1 . 1 11 11 ORN HB3 H 1 1.452 0.020 . 2 . . . . A 11 ORN HB3 . 31265 1 75 . 1 . 1 11 11 ORN HD2 H 1 2.993 0.020 . 2 . . . . A 11 ORN HD2 . 31265 1 76 . 1 . 1 11 11 ORN HD3 H 1 2.660 0.020 . 2 . . . . A 11 ORN HD3 . 31265 1 77 . 1 . 1 11 11 ORN HE1 H 1 7.889 0.020 . 2 . . . . A 11 ORN HE1 . 31265 1 78 . 1 . 1 11 11 ORN HE2 H 1 7.889 0.020 . 2 . . . . A 11 ORN HE2 . 31265 1 79 . 1 . 1 11 11 ORN HG2 H 1 1.236 0.020 . 2 . . . . A 11 ORN HG2 . 31265 1 80 . 1 . 1 11 11 ORN HG3 H 1 1.140 0.020 . 2 . . . . A 11 ORN HG3 . 31265 1 81 . 1 . 1 12 12 TRP H H 1 8.036 0.020 . 1 . . . . A 12 TRP H . 31265 1 82 . 1 . 1 12 12 TRP HA H 1 4.490 0.020 . 1 . . . . A 12 TRP HA . 31265 1 83 . 1 . 1 12 12 TRP HB2 H 1 2.820 0.020 . 2 . . . . A 12 TRP HB2 . 31265 1 84 . 1 . 1 12 12 TRP HB3 H 1 2.820 0.020 . 2 . . . . A 12 TRP HB3 . 31265 1 85 . 1 . 1 12 12 TRP HD1 H 1 6.850 0.020 . 1 . . . . A 12 TRP HD1 . 31265 1 86 . 1 . 1 12 12 TRP HE1 H 1 9.866 0.020 . 1 . . . . A 12 TRP HE1 . 31265 1 87 . 1 . 1 12 12 TRP HE3 H 1 7.154 0.020 . 1 . . . . A 12 TRP HE3 . 31265 1 88 . 1 . 1 12 12 TRP HZ2 H 1 7.110 0.020 . 1 . . . . A 12 TRP HZ2 . 31265 1 89 . 1 . 1 12 12 TRP HZ3 H 1 6.720 0.020 . 1 . . . . A 12 TRP HZ3 . 31265 1 90 . 1 . 1 12 12 TRP HH2 H 1 6.840 0.020 . 1 . . . . A 12 TRP HH2 . 31265 1 stop_ save_