################################### # 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 30344 _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-13C HSQC' . . . 30344 1 2 '2D 1H-1H TOCSY 80' . . . 30344 1 3 '2D 1H-1H TOCSY 20' . . . 30344 1 4 '2D DQF-COSY' . . . 30344 1 5 '2D 1H-1H ROESY' . . . 30344 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 GLY HA2 H 1 3.620 0.002 . 2 . . 49 . A 1 GLY HA2 . 30344 1 2 . 1 1 1 1 GLY HA3 H 1 3.798 0.001 . 2 . . 50 . A 1 GLY HA3 . 30344 1 3 . 1 1 1 1 GLY H H 1 7.472 0.001 . 1 . . 48 . A 1 GLY H . 30344 1 4 . 1 1 1 1 GLY CA C 13 46.217 0.013 . 1 . . 73 . A 1 GLY CA . 30344 1 5 . 1 1 2 2 SER H H 1 8.171 0.001 . 1 . . 51 . A 2 SER H . 30344 1 6 . 1 1 2 2 SER HA H 1 4.523 0.001 . 1 . . 52 . A 2 SER HA . 30344 1 7 . 1 1 2 2 SER HB2 H 1 3.749 0.001 . 1 . . 53 . A 2 SER HB2 . 30344 1 8 . 1 1 2 2 SER CA C 13 57.091 . . 1 . . 68 . A 2 SER CA . 30344 1 9 . 1 1 2 2 SER CB C 13 63.921 . . 1 . . 75 . A 2 SER CB . 30344 1 10 . 1 1 3 3 PRO HA H 1 4.582 0.001 . 1 . . 59 . A 3 PRO HA . 30344 1 11 . 1 1 3 3 PRO HB2 H 1 2.149 0.004 . 2 . . 58 . A 3 PRO HB2 . 30344 1 12 . 1 1 3 3 PRO HB3 H 1 2.183 . . 2 . . 60 . A 3 PRO HB3 . 30344 1 13 . 1 1 3 3 PRO HG2 H 1 1.949 0.002 . 2 . . 39 . A 3 PRO HG2 . 30344 1 14 . 1 1 3 3 PRO HG3 H 1 1.656 0.005 . 2 . . 57 . A 3 PRO HG3 . 30344 1 15 . 1 1 3 3 PRO HD2 H 1 3.486 0.004 . 2 . . 38 . A 3 PRO HD2 . 30344 1 16 . 1 1 3 3 PRO HD3 H 1 3.567 0.003 . 2 . . 40 . A 3 PRO HD3 . 30344 1 17 . 1 1 3 3 PRO CA C 13 63.999 . . 1 . . 67 . A 3 PRO CA . 30344 1 18 . 1 1 3 3 PRO CB C 13 33.876 . . 1 . . 78 . A 3 PRO CB . 30344 1 19 . 1 1 3 3 PRO CG C 13 24.245 . . 1 . . 81 . A 3 PRO CG . 30344 1 20 . 1 1 3 3 PRO CD C 13 50.284 . . 1 . . 83 . A 3 PRO CD . 30344 1 21 . 1 1 4 4 LEU H H 1 8.139 0.001 . 1 . . 32 . A 4 LEU H . 30344 1 22 . 1 1 4 4 LEU HA H 1 4.484 0.004 . 1 . . 33 . A 4 LEU HA . 30344 1 23 . 1 1 4 4 LEU HB2 H 1 1.638 0.001 . 1 . . 45 . A 4 LEU HB2 . 30344 1 24 . 1 1 4 4 LEU HG H 1 1.449 0.001 . 1 . . 46 . A 4 LEU HG . 30344 1 25 . 1 1 4 4 LEU HD11 H 1 0.803 0.0 . 1 . . 47 . A 4 LEU HD11 . 30344 1 26 . 1 1 4 4 LEU HD12 H 1 0.803 0.0 . 1 . . 47 . A 4 LEU HD12 . 30344 1 27 . 1 1 4 4 LEU HD13 H 1 0.803 0.0 . 1 . . 47 . A 4 LEU HD13 . 30344 1 28 . 1 1 4 4 LEU CA C 13 54.771 . . 1 . . 69 . A 4 LEU CA . 30344 1 29 . 1 1 4 4 LEU CB C 13 42.670 . . 1 . . 76 . A 4 LEU CB . 30344 1 30 . 1 1 4 4 LEU CG C 13 27.304 . . 1 . . 80 . A 4 LEU CG . 30344 1 31 . 1 1 4 4 LEU CD1 C 13 24.908 . . 1 . . 82 . A 4 LEU CD1 . 30344 1 32 . 1 1 5 5 PHE H H 1 8.467 0.001 . 1 . . 34 . A 5 PHE H . 30344 1 33 . 1 1 5 5 PHE HA H 1 4.267 0.003 . 1 . . 35 . A 5 PHE HA . 30344 1 34 . 1 1 5 5 PHE HB2 H 1 3.069 0.001 . 2 . . 36 . A 5 PHE HB2 . 30344 1 35 . 1 1 5 5 PHE HB3 H 1 2.967 0.004 . 2 . . 37 . A 5 PHE HB3 . 30344 1 36 . 1 1 5 5 PHE HD1 H 1 7.181 0.005 . 1 . . 54 . A 5 PHE HD1 . 30344 1 37 . 1 1 5 5 PHE HD2 H 1 7.181 0.005 . 1 . . 54 . A 5 PHE HD2 . 30344 1 38 . 1 1 5 5 PHE CA C 13 59.546 . . 1 . . 71 . A 5 PHE CA . 30344 1 39 . 1 1 5 5 PHE CB C 13 40.447 0.027 . 1 . . 74 . A 5 PHE CB . 30344 1 40 . 1 1 6 6 ASP H H 1 8.299 0.001 . 1 . . 41 . A 6 ASP H . 30344 1 41 . 1 1 6 6 ASP HA H 1 4.355 0.001 . 1 . . 42 . A 6 ASP HA . 30344 1 42 . 1 1 6 6 ASP HB2 H 1 2.644 0.0 . 2 . . 43 . A 6 ASP HB2 . 30344 1 43 . 1 1 6 6 ASP HB3 H 1 2.697 0.0 . 2 . . 44 . A 6 ASP HB3 . 30344 1 44 . 1 1 6 6 ASP CA C 13 52.941 . . 1 . . 70 . A 6 ASP CA . 30344 1 45 . 1 1 6 6 ASP CB C 13 37.059 . . 1 . . 77 . A 6 ASP CB . 30344 1 stop_ save_