################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 2457 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 2457 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 2 2 LEU HA H 1 4.06 . . 1 . . . . . . . . 2457 1 2 . 1 1 2 2 LEU HB2 H 1 1.73 . . 1 . . . . . . . . 2457 1 3 . 1 1 2 2 LEU HB3 H 1 1.73 . . 1 . . . . . . . . 2457 1 4 . 1 1 2 2 LEU HG H 1 1.65 . . 1 . . . . . . . . 2457 1 5 . 1 1 2 2 LEU HD11 H 1 .95 . . 1 . . . . . . . . 2457 1 6 . 1 1 2 2 LEU HD12 H 1 .95 . . 1 . . . . . . . . 2457 1 7 . 1 1 2 2 LEU HD13 H 1 .95 . . 1 . . . . . . . . 2457 1 8 . 1 1 2 2 LEU HD21 H 1 .95 . . 1 . . . . . . . . 2457 1 9 . 1 1 2 2 LEU HD22 H 1 .95 . . 1 . . . . . . . . 2457 1 10 . 1 1 2 2 LEU HD23 H 1 .95 . . 1 . . . . . . . . 2457 1 11 . 1 1 3 3 PHE H H 1 8.27 . . 1 . . . . . . . . 2457 1 12 . 1 1 3 3 PHE HA H 1 4.35 . . 1 . . . . . . . . 2457 1 13 . 1 1 3 3 PHE HB2 H 1 3.19 . . 2 . . . . . . . . 2457 1 14 . 1 1 3 3 PHE HB3 H 1 3.29 . . 2 . . . . . . . . 2457 1 15 . 1 1 3 3 PHE HD1 H 1 7.39 . . 1 . . . . . . . . 2457 1 16 . 1 1 3 3 PHE HD2 H 1 7.39 . . 1 . . . . . . . . 2457 1 17 . 1 1 3 3 PHE HE1 H 1 7.385 . . 1 . . . . . . . . 2457 1 18 . 1 1 3 3 PHE HE2 H 1 7.385 . . 1 . . . . . . . . 2457 1 19 . 1 1 3 3 PHE HZ H 1 7.385 . . 1 . . . . . . . . 2457 1 20 . 1 1 4 4 GLN H H 1 8.37 . . 1 . . . . . . . . 2457 1 21 . 1 1 4 4 GLN HA H 1 4.43 . . 1 . . . . . . . . 2457 1 22 . 1 1 4 4 GLN HB2 H 1 1.96 . . 2 . . . . . . . . 2457 1 23 . 1 1 4 4 GLN HB3 H 1 2.09 . . 2 . . . . . . . . 2457 1 24 . 1 1 4 4 GLN HG2 H 1 2.36 . . 1 . . . . . . . . 2457 1 25 . 1 1 4 4 GLN HG3 H 1 2.36 . . 1 . . . . . . . . 2457 1 26 . 1 1 5 5 VAL H H 1 8.21 . . 1 . . . . . . . . 2457 1 27 . 1 1 5 5 VAL HA H 1 4.15 . . 1 . . . . . . . . 2457 1 28 . 1 1 5 5 VAL HB H 1 2.16 . . 1 . . . . . . . . 2457 1 29 . 1 1 5 5 VAL HG11 H 1 1.05 . . 1 . . . . . . . . 2457 1 30 . 1 1 5 5 VAL HG12 H 1 1.05 . . 1 . . . . . . . . 2457 1 31 . 1 1 5 5 VAL HG13 H 1 1.05 . . 1 . . . . . . . . 2457 1 32 . 1 1 5 5 VAL HG21 H 1 1.05 . . 1 . . . . . . . . 2457 1 33 . 1 1 5 5 VAL HG22 H 1 1.05 . . 1 . . . . . . . . 2457 1 34 . 1 1 5 5 VAL HG23 H 1 1.05 . . 1 . . . . . . . . 2457 1 35 . 1 1 6 6 ASP H H 1 8.63 . . 1 . . . . . . . . 2457 1 36 . 1 1 6 6 ASP HA H 1 4.77 . . 1 . . . . . . . . 2457 1 37 . 1 1 6 6 ASP HB2 H 1 2.68 . . 2 . . . . . . . . 2457 1 38 . 1 1 6 6 ASP HB3 H 1 2.91 . . 2 . . . . . . . . 2457 1 39 . 1 1 7 7 CYS H H 1 8.59 . . 1 . . . . . . . . 2457 1 40 . 1 1 7 7 CYS HA H 1 5.16 . . 1 . . . . . . . . 2457 1 41 . 1 1 7 7 CYS HB2 H 1 3.46 . . 2 . . . . . . . . 2457 1 42 . 1 1 7 7 CYS HB3 H 1 2.75 . . 2 . . . . . . . . 2457 1 43 . 1 1 25 25 CYS H H 1 8.25 . . 1 . . . . . . . . 2457 1 44 . 1 1 25 25 CYS HA H 1 5.19 . . 1 . . . . . . . . 2457 1 45 . 1 1 25 25 CYS HB2 H 1 1.84 . . 2 . . . . . . . . 2457 1 46 . 1 1 25 25 CYS HB3 H 1 2.57 . . 2 . . . . . . . . 2457 1 47 . 1 1 50 50 ASN H H 1 8.73 . . 1 . . . . . . . . 2457 1 48 . 1 1 50 50 ASN HA H 1 5.07 . . 1 . . . . . . . . 2457 1 49 . 1 1 50 50 ASN HB2 H 1 2.84 . . 2 . . . . . . . . 2457 1 50 . 1 1 50 50 ASN HB3 H 1 2.89 . . 2 . . . . . . . . 2457 1 51 . 1 1 51 51 LEU H H 1 8.96 . . 1 . . . . . . . . 2457 1 52 . 1 1 51 51 LEU HA H 1 4.29 . . 1 . . . . . . . . 2457 1 53 . 1 1 51 51 LEU HB2 H 1 1.21 . . 2 . . . . . . . . 2457 1 54 . 1 1 51 51 LEU HB3 H 1 2.02 . . 2 . . . . . . . . 2457 1 55 . 1 1 51 51 LEU HG H 1 .95 . . 1 . . . . . . . . 2457 1 56 . 1 1 51 51 LEU HD11 H 1 .21 . . 2 . . . . . . . . 2457 1 57 . 1 1 51 51 LEU HD12 H 1 .21 . . 2 . . . . . . . . 2457 1 58 . 1 1 51 51 LEU HD13 H 1 .21 . . 2 . . . . . . . . 2457 1 59 . 1 1 51 51 LEU HD21 H 1 .63 . . 2 . . . . . . . . 2457 1 60 . 1 1 51 51 LEU HD22 H 1 .63 . . 2 . . . . . . . . 2457 1 61 . 1 1 51 51 LEU HD23 H 1 .63 . . 2 . . . . . . . . 2457 1 62 . 1 1 53 53 HIS H H 1 7.05 . . 1 . . . . . . . . 2457 1 63 . 1 1 53 53 HIS HA H 1 4.52 . . 1 . . . . . . . . 2457 1 64 . 1 1 53 53 HIS HB2 H 1 3.21 . . 2 . . . . . . . . 2457 1 65 . 1 1 53 53 HIS HB3 H 1 3.85 . . 2 . . . . . . . . 2457 1 66 . 1 1 53 53 HIS HD2 H 1 7.11 . . 1 . . . . . . . . 2457 1 67 . 1 1 53 53 HIS HE1 H 1 8.79 . . 1 . . . . . . . . 2457 1 68 . 1 1 54 54 ARG H H 1 9.05 . . 1 . . . . . . . . 2457 1 69 . 1 1 54 54 ARG HA H 1 3.84 . . 1 . . . . . . . . 2457 1 70 . 1 1 54 54 ARG HB2 H 1 1.74 . . 1 . . . . . . . . 2457 1 71 . 1 1 54 54 ARG HB3 H 1 1.74 . . 1 . . . . . . . . 2457 1 stop_ save_