################################### # 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 30338 _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 ROESY' . . . 30338 1 2 '2D 1H-1H TOCSY 80' . . . 30338 1 3 '2D DQF-COSY' . . . 30338 1 4 '2D 1H-13C HSQC' . . . 30338 1 5 '2D 1H-1H TOCSY 20' . . . 30338 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 3.856 0.002 . 2 . . 6 . A 1 GLY HA2 . 30338 1 2 . 1 1 1 1 GLY HA3 H 1 3.988 . . 2 . . 8 . A 1 GLY HA3 . 30338 1 3 . 1 1 1 1 GLY H H 1 8.181 0.002 . 1 . . 7 . A 1 GLY H . 30338 1 4 . 1 1 1 1 GLY CA C 13 45.594 . . 1 . . 34 . A 1 GLY CA . 30338 1 5 . 1 1 2 2 LEU H H 1 8.214 0.001 . 1 . . 33 . A 2 LEU H . 30338 1 6 . 1 1 2 2 LEU HA H 1 4.394 0.002 . 1 . . 11 . A 2 LEU HA . 30338 1 7 . 1 1 2 2 LEU HB2 H 1 1.512 0.003 . 2 . . 29 . A 2 LEU HB2 . 30338 1 8 . 1 1 2 2 LEU HB3 H 1 1.559 0.001 . 2 . . 30 . A 2 LEU HB3 . 30338 1 9 . 1 1 2 2 LEU HG H 1 1.501 0.003 . 1 . . 28 . A 2 LEU HG . 30338 1 10 . 1 1 2 2 LEU HD11 H 1 0.797 0.003 . 2 . . 31 . A 2 LEU HD11 . 30338 1 11 . 1 1 2 2 LEU HD12 H 1 0.797 0.003 . 2 . . 31 . A 2 LEU HD12 . 30338 1 12 . 1 1 2 2 LEU HD13 H 1 0.797 0.003 . 2 . . 31 . A 2 LEU HD13 . 30338 1 13 . 1 1 2 2 LEU HD21 H 1 0.836 0.003 . 2 . . 32 . A 2 LEU HD21 . 30338 1 14 . 1 1 2 2 LEU HD22 H 1 0.836 0.003 . 2 . . 32 . A 2 LEU HD22 . 30338 1 15 . 1 1 2 2 LEU HD23 H 1 0.836 0.003 . 2 . . 32 . A 2 LEU HD23 . 30338 1 16 . 1 1 2 2 LEU CA C 13 55.150 . . 1 . . 35 . A 2 LEU CA . 30338 1 17 . 1 1 2 2 LEU CB C 13 42.504 . . 1 . . 44 . A 2 LEU CB . 30338 1 18 . 1 1 2 2 LEU CG C 13 26.986 . . 1 . . 45 . A 2 LEU CG . 30338 1 19 . 1 1 2 2 LEU CD1 C 13 23.251 . . 1 . . 50 . A 2 LEU CD1 . 30338 1 20 . 1 1 3 3 LEU H H 1 8.550 0.003 . 1 . . 5 . A 3 LEU H . 30338 1 21 . 1 1 3 3 LEU HA H 1 4.190 0.002 . 1 . . 4 . A 3 LEU HA . 30338 1 22 . 1 1 3 3 LEU HB2 H 1 1.722 0.002 . 1 . . 25 . A 3 LEU HB2 . 30338 1 23 . 1 1 3 3 LEU HG H 1 1.537 0.002 . 1 . . 26 . A 3 LEU HG . 30338 1 24 . 1 1 3 3 LEU HD11 H 1 0.814 0.001 . 1 . . 27 . A 3 LEU HD11 . 30338 1 25 . 1 1 3 3 LEU HD12 H 1 0.814 0.001 . 1 . . 27 . A 3 LEU HD12 . 30338 1 26 . 1 1 3 3 LEU HD13 H 1 0.814 0.001 . 1 . . 27 . A 3 LEU HD13 . 30338 1 27 . 1 1 3 3 LEU CA C 13 55.697 . . 1 . . 36 . A 3 LEU CA . 30338 1 28 . 1 1 4 4 GLY H H 1 8.187 0.003 . 1 . . 23 . A 4 GLY H . 30338 1 29 . 1 1 4 4 GLY HA2 H 1 3.887 0.001 . 2 . . 22 . A 4 GLY HA2 . 30338 1 30 . 1 1 4 4 GLY HA3 H 1 4.001 0.002 . 2 . . 24 . A 4 GLY HA3 . 30338 1 31 . 1 1 4 4 GLY CA C 13 45.000 . . 1 . . 40 . A 4 GLY CA . 30338 1 32 . 1 1 5 5 ILE H H 1 8.120 0.002 . 1 . . 10 . A 5 ILE H . 30338 1 33 . 1 1 5 5 ILE HA H 1 4.017 0.002 . 1 . . 9 . A 5 ILE HA . 30338 1 34 . 1 1 5 5 ILE HB H 1 1.849 0.002 . 1 . . 17 . A 5 ILE HB . 30338 1 35 . 1 1 5 5 ILE HG12 H 1 1.151 0.003 . 2 . . 19 . A 5 ILE HG12 . 30338 1 36 . 1 1 5 5 ILE HG13 H 1 1.418 0.004 . 2 . . 21 . A 5 ILE HG13 . 30338 1 37 . 1 1 5 5 ILE HG21 H 1 0.882 0.002 . 1 . . 18 . A 5 ILE HG21 . 30338 1 38 . 1 1 5 5 ILE HG22 H 1 0.882 0.002 . 1 . . 18 . A 5 ILE HG22 . 30338 1 39 . 1 1 5 5 ILE HG23 H 1 0.882 0.002 . 1 . . 18 . A 5 ILE HG23 . 30338 1 40 . 1 1 5 5 ILE HD11 H 1 0.794 0.002 . 1 . . 20 . A 5 ILE HD11 . 30338 1 41 . 1 1 5 5 ILE HD12 H 1 0.794 0.002 . 1 . . 20 . A 5 ILE HD12 . 30338 1 42 . 1 1 5 5 ILE HD13 H 1 0.794 0.002 . 1 . . 20 . A 5 ILE HD13 . 30338 1 43 . 1 1 5 5 ILE CA C 13 62.618 . . 1 . . 37 . A 5 ILE CA . 30338 1 44 . 1 1 5 5 ILE CB C 13 38.318 . . 1 . . 42 . A 5 ILE CB . 30338 1 45 . 1 1 5 5 ILE CG2 C 13 17.513 . . 1 . . 47 . A 5 ILE CG2 . 30338 1 46 . 1 1 5 5 ILE CD1 C 13 12.723 . . 1 . . 48 . A 5 ILE CD1 . 30338 1 47 . 1 1 6 6 THR H H 1 8.263 0.002 . 1 . . 13 . A 6 THR H . 30338 1 48 . 1 1 6 6 THR HA H 1 4.173 0.001 . 1 . . 14 . A 6 THR HA . 30338 1 49 . 1 1 6 6 THR HB H 1 4.217 0.003 . 1 . . 16 . A 6 THR HB . 30338 1 50 . 1 1 6 6 THR HG21 H 1 1.120 0.003 . 1 . . 15 . A 6 THR HG1 . 30338 1 51 . 1 1 6 6 THR HG22 H 1 1.120 0.003 . 1 . . 15 . A 6 THR HG1 . 30338 1 52 . 1 1 6 6 THR HG23 H 1 1.120 0.003 . 1 . . 15 . A 6 THR HG1 . 30338 1 53 . 1 1 6 6 THR CA C 13 62.976 . . 1 . . 38 . A 6 THR CA . 30338 1 54 . 1 1 6 6 THR CB C 13 68.899 . . 1 . . 39 . A 6 THR CB . 30338 1 55 . 1 1 7 7 ASP H H 1 8.105 0.003 . 1 . . 1 . A 7 ASP H . 30338 1 56 . 1 1 7 7 ASP HA H 1 4.567 0.002 . 1 . . 2 . A 7 ASP HA . 30338 1 57 . 1 1 7 7 ASP HB2 H 1 2.686 0.002 . 2 . . 3 . A 7 ASP HB2 . 30338 1 58 . 1 1 7 7 ASP HB3 H 1 2.757 0.0 . 2 . . 12 . A 7 ASP HB3 . 30338 1 59 . 1 1 7 7 ASP CB C 13 39.713 . . 1 . . 43 . A 7 ASP CB . 30338 1 stop_ save_