################################### # 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 30449 _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 $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 TOCSY' . . . 30449 1 2 '2D 1H-13C HSQC aliphatic' . . . 30449 1 3 '2D 1H-13C HSQC aromatic' . . . 30449 1 4 '2D 1H-1H NOESY' . . . 30449 1 5 '2D 1H-1H TOCSY' . . . 30449 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.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 HIS HA H 1 4.233 . . . . . . . A 1 HIS HA . 30449 1 2 . 1 1 1 1 HIS HB2 H 1 3.227 . . . . . . . A 1 HIS HB2 . 30449 1 3 . 1 1 1 1 HIS HB3 H 1 3.227 . . . . . . . A 1 HIS HB3 . 30449 1 4 . 1 1 1 1 HIS HD2 H 1 7.110 . . . . . . . A 1 HIS HD2 . 30449 1 5 . 1 1 1 1 HIS HE1 H 1 8.399 . . . . . . . A 1 HIS HE1 . 30449 1 6 . 1 1 1 1 HIS CA C 13 55.381 . . . . . . . A 1 HIS CA . 30449 1 7 . 1 1 1 1 HIS CB C 13 29.240 . . . . . . . A 1 HIS CB . 30449 1 8 . 1 1 1 1 HIS CD2 C 13 121.007 . . . . . . . A 1 HIS CD2 . 30449 1 9 . 1 1 1 1 HIS CE1 C 13 137.585 . . . . . . . A 1 HIS CE1 . 30449 1 10 . 1 1 2 2 ARG HA H 1 4.363 . . . . . . . A 2 ARG HA . 30449 1 11 . 1 1 2 2 ARG HB2 H 1 1.705 . . . . . . . A 2 ARG HB2 . 30449 1 12 . 1 1 2 2 ARG HB3 H 1 1.705 . . . . . . . A 2 ARG HB3 . 30449 1 13 . 1 1 2 2 ARG HG2 H 1 1.571 . . . . . . . A 2 ARG HG2 . 30449 1 14 . 1 1 2 2 ARG HG3 H 1 1.508 . . . . . . . A 2 ARG HG3 . 30449 1 15 . 1 1 2 2 ARG HD2 H 1 3.161 . . . . . . . A 2 ARG HD2 . 30449 1 16 . 1 1 2 2 ARG HD3 H 1 3.161 . . . . . . . A 2 ARG HD3 . 30449 1 17 . 1 1 2 2 ARG HE H 1 7.135 . . . . . . . A 2 ARG HE . 30449 1 18 . 1 1 2 2 ARG CA C 13 56.117 . . . . . . . A 2 ARG CA . 30449 1 19 . 1 1 2 2 ARG CB C 13 31.078 . . . . . . . A 2 ARG CB . 30449 1 20 . 1 1 2 2 ARG CG C 13 27.233 . . . . . . . A 2 ARG CG . 30449 1 21 . 1 1 2 2 ARG CD C 13 43.621 . . . . . . . A 2 ARG CD . 30449 1 22 . 1 1 3 3 PHE H H 1 8.611 . . . . . . . A 3 PHE H . 30449 1 23 . 1 1 3 3 PHE HA H 1 4.644 . . . . . . . A 3 PHE HA . 30449 1 24 . 1 1 3 3 PHE HB2 H 1 3.077 . . . . . . . A 3 PHE HB2 . 30449 1 25 . 1 1 3 3 PHE HB3 H 1 3.012 . . . . . . . A 3 PHE HB3 . 30449 1 26 . 1 1 3 3 PHE HD1 H 1 7.268 . . . . . . . A 3 PHE HD1 . 30449 1 27 . 1 1 3 3 PHE HD2 H 1 7.268 . . . . . . . A 3 PHE HD2 . 30449 1 28 . 1 1 3 3 PHE HE1 H 1 7.268 . . . . . . . A 3 PHE HE1 . 30449 1 29 . 1 1 3 3 PHE HE2 H 1 7.268 . . . . . . . A 3 PHE HE2 . 30449 1 30 . 1 1 3 3 PHE HZ H 1 7.336 . . . . . . . A 3 PHE HZ . 30449 1 31 . 1 1 3 3 PHE CA C 13 54.939 . . . . . . . A 3 PHE CA . 30449 1 32 . 1 1 3 3 PHE CB C 13 39.866 . . . . . . . A 3 PHE CB . 30449 1 33 . 1 1 3 3 PHE CD1 C 13 131.793 . . . . . . . A 3 PHE CD1 . 30449 1 34 . 1 1 3 3 PHE CD2 C 13 131.793 . . . . . . . A 3 PHE CD2 . 30449 1 35 . 1 1 3 3 PHE CE1 C 13 129.909 . . . . . . . A 3 PHE CE1 . 30449 1 36 . 1 1 3 3 PHE CE2 C 13 129.909 . . . . . . . A 3 PHE CE2 . 30449 1 37 . 1 1 3 3 PHE CZ C 13 131.343 . . . . . . . A 3 PHE CZ . 30449 1 38 . 1 1 4 4 LEU H H 1 8.263 . . . . . . . A 4 LEU H . 30449 1 39 . 1 1 4 4 LEU HA H 1 4.343 . . . . . . . A 4 LEU HA . 30449 1 40 . 1 1 4 4 LEU HB2 H 1 1.476 . . . . . . . A 4 LEU HB2 . 30449 1 41 . 1 1 4 4 LEU HB3 H 1 1.476 . . . . . . . A 4 LEU HB3 . 30449 1 42 . 1 1 4 4 LEU HG H 1 1.530 . . . . . . . A 4 LEU HG . 30449 1 43 . 1 1 4 4 LEU HD11 H 1 0.819 . . . . . . . A 4 LEU HD11 . 30449 1 44 . 1 1 4 4 LEU HD12 H 1 0.819 . . . . . . . A 4 LEU HD11 . 30449 1 45 . 1 1 4 4 LEU HD13 H 1 0.819 . . . . . . . A 4 LEU HD11 . 30449 1 46 . 1 1 4 4 LEU HD21 H 1 0.865 . . . . . . . A 4 LEU HD21 . 30449 1 47 . 1 1 4 4 LEU HD22 H 1 0.865 . . . . . . . A 4 LEU HD21 . 30449 1 48 . 1 1 4 4 LEU HD23 H 1 0.865 . . . . . . . A 4 LEU HD21 . 30449 1 49 . 1 1 4 4 LEU CA C 13 54.807 . . . . . . . A 4 LEU CA . 30449 1 50 . 1 1 4 4 LEU CB C 13 42.980 . . . . . . . A 4 LEU CB . 30449 1 51 . 1 1 4 4 LEU CG C 13 26.776 . . . . . . . A 4 LEU CG . 30449 1 52 . 1 1 4 4 LEU CD1 C 13 23.619 . . . . . . . A 4 LEU CD1 . 30449 1 53 . 1 1 4 4 LEU CD2 C 13 24.867 . . . . . . . A 4 LEU CD2 . 30449 1 54 . 1 1 5 5 ARG H H 1 8.292 . . . . . . . A 5 ARG H . 30449 1 55 . 1 1 5 5 ARG HA H 1 4.229 . . . . . . . A 5 ARG HA . 30449 1 56 . 1 1 5 5 ARG HB2 H 1 1.785 . . . . . . . A 5 ARG HB2 . 30449 1 57 . 1 1 5 5 ARG HB3 H 1 1.723 . . . . . . . A 5 ARG HB3 . 30449 1 58 . 1 1 5 5 ARG HG2 H 1 1.613 . . . . . . . A 5 ARG HG2 . 30449 1 59 . 1 1 5 5 ARG HG3 H 1 1.571 . . . . . . . A 5 ARG HG3 . 30449 1 60 . 1 1 5 5 ARG HD2 H 1 3.202 . . . . . . . A 5 ARG HD2 . 30449 1 61 . 1 1 5 5 ARG HD3 H 1 3.202 . . . . . . . A 5 ARG HD3 . 30449 1 62 . 1 1 5 5 ARG HE H 1 7.194 . . . . . . . A 5 ARG HE . 30449 1 63 . 1 1 5 5 ARG CA C 13 55.381 . . . . . . . A 5 ARG CA . 30449 1 64 . 1 1 5 5 ARG CB C 13 31.110 . . . . . . . A 5 ARG CB . 30449 1 65 . 1 1 5 5 ARG CG C 13 27.338 . . . . . . . A 5 ARG CG . 30449 1 66 . 1 1 5 5 ARG CD C 13 43.452 . . . . . . . A 5 ARG CD . 30449 1 67 . 1 1 6 6 HIS H H 1 8.559 . . . . . . . A 6 HIS H . 30449 1 68 . 1 1 6 6 HIS HA H 1 4.663 . . . . . . . A 6 HIS HA . 30449 1 69 . 1 1 6 6 HIS HB2 H 1 3.247 . . . . . . . A 6 HIS HB2 . 30449 1 70 . 1 1 6 6 HIS HB3 H 1 3.162 . . . . . . . A 6 HIS HB3 . 30449 1 71 . 1 1 6 6 HIS HD2 H 1 7.306 . . . . . . . A 6 HIS HD2 . 30449 1 72 . 1 1 6 6 HIS HE1 H 1 8.583 . . . . . . . A 6 HIS HE1 . 30449 1 73 . 1 1 6 6 HIS CA C 13 57.491 . . . . . . . A 6 HIS CA . 30449 1 74 . 1 1 6 6 HIS CB C 13 29.853 . . . . . . . A 6 HIS CB . 30449 1 75 . 1 1 6 6 HIS CD2 C 13 120.063 . . . . . . . A 6 HIS CD2 . 30449 1 76 . 1 1 6 6 HIS CE1 C 13 136.453 . . . . . . . A 6 HIS CE1 . 30449 1 stop_ save_