################################### # 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 20022 _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' . . . 20022 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 TYR HA H 1 3.955 0.02 . 1 . . . . 1 TYR HA . 20022 1 2 . 1 1 1 1 TYR HB2 H 1 2.468 0.02 . 2 . . . . 1 TYR HB2 . 20022 1 3 . 1 1 1 1 TYR HB3 H 1 2.616 0.02 . 2 . . . . 1 TYR HB3 . 20022 1 4 . 1 1 1 1 TYR HD1 H 1 6.700 0.02 . 3 . . . . 1 TYR HD1 . 20022 1 5 . 1 1 1 1 TYR HE1 H 1 6.646 0.02 . 3 . . . . 1 TYR HE1 . 20022 1 6 . 1 1 2 2 ASN H H 1 8.347 0.02 . 1 . . . . 2 ASN H . 20022 1 7 . 1 1 2 2 ASN HA H 1 4.787 0.02 . 1 . . . . 2 ASN HA . 20022 1 8 . 1 1 2 2 ASN HB2 H 1 2.626 0.02 . 2 . . . . 2 ASN HB2 . 20022 1 9 . 1 1 2 2 ASN HB3 H 1 2.819 0.02 . 2 . . . . 2 ASN HB3 . 20022 1 10 . 1 1 2 2 ASN HD21 H 1 6.885 0.02 . 2 . . . . 2 ASN HD21 . 20022 1 11 . 1 1 2 2 ASN HD22 H 1 7.639 0.02 . 2 . . . . 2 ASN HD22 . 20022 1 12 . 1 1 3 3 TRP H H 1 8.187 0.02 . 1 . . . . 3 TRP H . 20022 1 13 . 1 1 3 3 TRP HA H 1 4.490 0.02 . 1 . . . . 3 TRP HA . 20022 1 14 . 1 1 3 3 TRP HB2 H 1 3.192 0.02 . 2 . . . . 3 TRP HB2 . 20022 1 15 . 1 1 3 3 TRP HB3 H 1 3.398 0.02 . 2 . . . . 3 TRP HB3 . 20022 1 16 . 1 1 3 3 TRP HD1 H 1 7.419 0.02 . 1 . . . . 3 TRP HD1 . 20022 1 17 . 1 1 3 3 TRP HE3 H 1 7.487 0.02 . 1 . . . . 3 TRP HE3 . 20022 1 18 . 1 1 3 3 TRP HH2 H 1 6.896 0.02 . 1 . . . . 3 TRP HH2 . 20022 1 19 . 1 1 3 3 TRP HZ2 H 1 7.355 0.02 . 1 . . . . 3 TRP HZ2 . 20022 1 20 . 1 1 3 3 TRP HZ3 H 1 6.744 0.02 . 1 . . . . 3 TRP HZ3 . 20022 1 21 . 1 1 4 4 ASN H H 1 8.350 0.02 . 1 . . . . 4 ASN H . 20022 1 22 . 1 1 4 4 ASN HA H 1 4.611 0.02 . 1 . . . . 4 ASN HA . 20022 1 23 . 1 1 4 4 ASN HB2 H 1 2.766 0.02 . 2 . . . . 4 ASN HB2 . 20022 1 24 . 1 1 4 4 ASN HD21 H 1 7.629 0.02 . 2 . . . . 4 ASN HD21 . 20022 1 25 . 1 1 4 4 ASN HD22 H 1 6.928 0.02 . 2 . . . . 4 ASN HD22 . 20022 1 26 . 1 1 5 5 ALA H H 1 7.806 0.02 . 1 . . . . 5 ALA H . 20022 1 27 . 1 1 5 5 ALA HA H 1 4.060 0.02 . 1 . . . . 5 ALA HA . 20022 1 28 . 1 1 5 5 ALA HB1 H 1 1.229 0.02 . 1 . . . . 5 ALA MB . 20022 1 29 . 1 1 5 5 ALA HB2 H 1 1.229 0.02 . 1 . . . . 5 ALA MB . 20022 1 30 . 1 1 5 5 ALA HB3 H 1 1.229 0.02 . 1 . . . . 5 ALA MB . 20022 1 31 . 1 1 6 6 PHE H H 1 7.874 0.02 . 1 . . . . 6 PHE H . 20022 1 32 . 1 1 6 6 PHE HA H 1 4.398 0.02 . 1 . . . . 6 PHE HA . 20022 1 33 . 1 1 6 6 PHE HB2 H 1 3.319 0.02 . 2 . . . . 6 PHE HB2 . 20022 1 34 . 1 1 6 6 PHE HB3 H 1 3.191 0.02 . 2 . . . . 6 PHE HB3 . 20022 1 35 . 1 1 6 6 PHE HD1 H 1 7.307 0.02 . 3 . . . . 6 PHE HD1 . 20022 1 36 . 1 1 7 7 GLY H H 1 8.170 0.02 . 1 . . . . 7 GLY H . 20022 1 37 . 1 1 7 7 GLY HA2 H 1 3.785 0.02 . 2 . . . . 7 GLY HA2 . 20022 1 38 . 1 1 7 7 GLY HA3 H 1 3.989 0.02 . 2 . . . . 7 GLY HA3 . 20022 1 39 . 1 1 8 8 LEU H H 1 7.798 0.02 . 1 . . . . 8 LEU H . 20022 1 40 . 1 1 8 8 LEU HA H 1 4.224 0.02 . 1 . . . . 8 LEU HA . 20022 1 41 . 1 1 8 8 LEU HB2 H 1 1.713 0.02 . 2 . . . . 8 LEU HB2 . 20022 1 42 . 1 1 8 8 LEU HD11 H 1 0.924 0.02 . 2 . . . . 8 LEU MD1 . 20022 1 43 . 1 1 8 8 LEU HD12 H 1 0.924 0.02 . 2 . . . . 8 LEU MD1 . 20022 1 44 . 1 1 8 8 LEU HD13 H 1 0.924 0.02 . 2 . . . . 8 LEU MD1 . 20022 1 45 . 1 1 8 8 LEU HD21 H 1 0.877 0.02 . 2 . . . . 8 LEU MD2 . 20022 1 46 . 1 1 8 8 LEU HD22 H 1 0.877 0.02 . 2 . . . . 8 LEU MD2 . 20022 1 47 . 1 1 8 8 LEU HD23 H 1 0.877 0.02 . 2 . . . . 8 LEU MD2 . 20022 1 48 . 1 1 8 8 LEU HG H 1 1.431 0.02 . 1 . . . . 8 LEU HG . 20022 1 49 . 1 1 9 9 ARG H H 1 7.971 0.02 . 1 . . . . 9 ARG H . 20022 1 50 . 1 1 9 9 ARG HA H 1 4.219 0.02 . 1 . . . . 9 ARG HA . 20022 1 51 . 1 1 9 9 ARG HB2 H 1 1.608 0.02 . 2 . . . . 9 ARG HB2 . 20022 1 52 . 1 1 9 9 ARG HD2 H 1 3.022 0.02 . 2 . . . . 9 ARG HD2 . 20022 1 53 . 1 1 9 9 ARG HE H 1 7.356 0.02 . 1 . . . . 9 ARG HE . 20022 1 54 . 1 1 9 9 ARG HG2 H 1 1.328 0.02 . 2 . . . . 9 ARG HG2 . 20022 1 55 . 1 1 10 10 PHE H H 1 7.883 0.02 . 1 . . . . 10 PHE H . 20022 1 56 . 1 1 10 10 PHE HA H 1 4.526 0.02 . 1 . . . . 10 PHE HA . 20022 1 57 . 1 1 10 10 PHE HB2 H 1 3.190 0.02 . 2 . . . . 10 PHE HB2 . 20022 1 58 . 1 1 10 10 PHE HB3 H 1 2.832 0.02 . 2 . . . . 10 PHE HB3 . 20022 1 59 . 1 1 10 10 PHE HD1 H 1 7.197 0.02 . 3 . . . . 10 PHE HD1 . 20022 1 60 . 1 1 10 10 PHE HE1 H 1 7.441 0.02 . 3 . . . . 10 PHE HE1 . 20022 1 61 . 1 1 10 10 PHE HZ H 1 7.100 0.02 . 1 . . . . 10 PHE HZ . 20022 1 stop_ save_