################################### # 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 25011 _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 . _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' . . . 25011 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 1 1 ARG HA H 1 3.999 0.020 . 1 . . . A 1 ARG HA . 25011 1 2 . 1 1 1 1 ARG H H 1 8.230 0.020 . 1 . . . A 1 ARG H . 25011 1 3 . 1 1 2 2 LEU H H 1 8.617 0.020 . 1 . . . A 2 LEU H . 25011 1 4 . 1 1 2 2 LEU HA H 1 4.443 0.020 . 1 . . . A 2 LEU HA . 25011 1 5 . 1 1 2 2 LEU HB2 H 1 1.552 0.020 . 2 . . . A 2 LEU HB2 . 25011 1 6 . 1 1 2 2 LEU HB3 H 1 1.552 0.020 . 2 . . . A 2 LEU HB3 . 25011 1 7 . 1 1 2 2 LEU HG H 1 0.972 0.020 . 1 . . . A 2 LEU HG . 25011 1 8 . 1 1 3 3 TYR H H 1 8.562 0.020 . 1 . . . A 3 TYR H . 25011 1 9 . 1 1 3 3 TYR HA H 1 4.559 0.020 . 1 . . . A 3 TYR HA . 25011 1 10 . 1 1 3 3 TYR HB2 H 1 2.99 0.020 . 2 . . . A 3 TYR HB2 . 25011 1 11 . 1 1 3 3 TYR HB3 H 1 2.925 0.020 . 2 . . . A 3 TYR HB3 . 25011 1 12 . 1 1 4 4 ARG H H 1 8.257 0.020 . 1 . . . A 4 ARG H . 25011 1 13 . 1 1 4 4 ARG HA H 1 4.292 0.020 . 1 . . . A 4 ARG HA . 25011 1 14 . 1 1 4 4 ARG HB2 H 1 1.76 0.020 . 2 . . . A 4 ARG HB2 . 25011 1 15 . 1 1 4 4 ARG HG2 H 1 1.571 0.020 . 2 . . . A 4 ARG HG2 . 25011 1 16 . 1 1 4 4 ARG HG3 H 1 1.571 0.020 . 2 . . . A 4 ARG HG3 . 25011 1 17 . 1 1 5 5 ARG H H 1 8.337 0.020 . 1 . . . A 5 ARG H . 25011 1 18 . 1 1 5 5 ARG HA H 1 4.686 0.020 . 1 . . . A 5 ARG HA . 25011 1 19 . 1 1 5 5 ARG HB2 H 1 1.735 0.020 . 2 . . . A 5 ARG HB2 . 25011 1 20 . 1 1 5 5 ARG HB3 H 1 1.735 0.020 . 2 . . . A 5 ARG HB3 . 25011 1 21 . 1 1 5 5 ARG HG2 H 1 1.578 0.020 . 2 . . . A 5 ARG HG2 . 25011 1 22 . 1 1 5 5 ARG HG3 H 1 1.578 0.020 . 2 . . . A 5 ARG HG3 . 25011 1 23 . 1 1 6 6 ARG H H 1 8.366 0.020 . 1 . . . A 6 ARG H . 25011 1 24 . 1 1 6 6 ARG HA H 1 4.447 0.020 . 1 . . . A 6 ARG HA . 25011 1 25 . 1 1 6 6 ARG HB2 H 1 1.738 0.020 . 2 . . . A 6 ARG HB2 . 25011 1 26 . 1 1 6 6 ARG HB3 H 1 1.738 0.020 . 2 . . . A 6 ARG HB3 . 25011 1 27 . 1 1 6 6 ARG HG2 H 1 1.573 0.020 . 2 . . . A 6 ARG HG2 . 25011 1 28 . 1 1 6 6 ARG HG3 H 1 1.573 0.020 . 2 . . . A 6 ARG HG3 . 25011 1 29 . 1 1 7 7 PHE H H 1 8.355 0.020 . 1 . . . A 7 PHE H . 25011 1 30 . 1 1 7 7 PHE HA H 1 4.688 0.020 . 1 . . . A 7 PHE HA . 25011 1 31 . 1 1 7 7 PHE HB2 H 1 3.089 0.020 . 2 . . . A 7 PHE HB2 . 25011 1 32 . 1 1 7 7 PHE HB3 H 1 3.002 0.020 . 2 . . . A 7 PHE HB3 . 25011 1 33 . 1 1 8 8 VAL H H 1 8.137 0.020 . 1 . . . A 8 VAL H . 25011 1 34 . 1 1 8 8 VAL HA H 1 4.103 0.020 . 1 . . . A 8 VAL HA . 25011 1 35 . 1 1 8 8 VAL HB H 1 1.964 0.020 . 1 . . . A 8 VAL HB . 25011 1 36 . 1 1 8 8 VAL HG11 H 1 0.886 0.020 . 2 . . . A 8 VAL HG11 . 25011 1 37 . 1 1 8 8 VAL HG12 H 1 0.886 0.020 . 2 . . . A 8 VAL HG12 . 25011 1 38 . 1 1 8 8 VAL HG13 H 1 0.886 0.020 . 2 . . . A 8 VAL HG13 . 25011 1 39 . 1 1 8 8 VAL HG21 H 1 0.886 0.020 . 2 . . . A 8 VAL HG21 . 25011 1 40 . 1 1 8 8 VAL HG22 H 1 0.886 0.020 . 2 . . . A 8 VAL HG22 . 25011 1 41 . 1 1 8 8 VAL HG23 H 1 0.886 0.020 . 2 . . . A 8 VAL HG23 . 25011 1 42 . 1 1 9 9 VAL H H 1 8.269 0.020 . 1 . . . A 9 VAL H . 25011 1 43 . 1 1 9 9 VAL HA H 1 4.07 0.020 . 1 . . . A 9 VAL HA . 25011 1 44 . 1 1 9 9 VAL HB H 1 2.055 0.020 . 1 . . . A 9 VAL HB . 25011 1 45 . 1 1 9 9 VAL HG11 H 1 0.890 0.020 . 2 . . . A 9 VAL HG11 . 25011 1 46 . 1 1 9 9 VAL HG12 H 1 0.890 0.020 . 2 . . . A 9 VAL HG12 . 25011 1 47 . 1 1 9 9 VAL HG13 H 1 0.890 0.020 . 2 . . . A 9 VAL HG13 . 25011 1 48 . 1 1 9 9 VAL HG21 H 1 0.890 0.020 . 2 . . . A 9 VAL HG21 . 25011 1 49 . 1 1 9 9 VAL HG22 H 1 0.890 0.020 . 2 . . . A 9 VAL HG22 . 25011 1 50 . 1 1 9 9 VAL HG23 H 1 0.890 0.020 . 2 . . . A 9 VAL HG23 . 25011 1 51 . 1 1 10 10 GLY H H 1 8.508 0.020 . 1 . . . A 10 GLY H . 25011 1 52 . 1 1 10 10 GLY HA2 H 1 3.974 0.020 . 1 . . . A 10 GLY HA2 . 25011 1 53 . 1 1 10 10 GLY HA3 H 1 3.974 0.020 . 1 . . . A 10 GLY HA3 . 25011 1 54 . 1 1 11 11 ARG H H 1 8.305 0.020 . 1 . . . A 11 ARG H . 25011 1 55 . 1 1 11 11 ARG HA H 1 4.303 0.020 . 1 . . . A 11 ARG HA . 25011 1 56 . 1 1 11 11 ARG HB2 H 1 1.747 0.020 . 2 . . . A 11 ARG HB2 . 25011 1 57 . 1 1 11 11 ARG HB3 H 1 1.747 0.020 . 2 . . . A 11 ARG HB3 . 25011 1 stop_ save_