################################### # 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 21019 _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' . . . 21019 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 VAL HA H 1 3.941 0.020 . 1 . . . A 1 VAL HA . 21019 1 2 . 1 1 1 1 VAL HG11 H 1 1.069 0.020 . 2 . . . A 1 VAL HG11 . 21019 1 3 . 1 1 1 1 VAL HG12 H 1 1.069 0.020 . 2 . . . A 1 VAL HG12 . 21019 1 4 . 1 1 1 1 VAL HG13 H 1 1.069 0.020 . 2 . . . A 1 VAL HG13 . 21019 1 5 . 1 1 1 1 VAL HG21 H 1 0.952 0.020 . 2 . . . A 1 VAL HG21 . 21019 1 6 . 1 1 1 1 VAL HG22 H 1 0.952 0.020 . 2 . . . A 1 VAL HG22 . 21019 1 7 . 1 1 1 1 VAL HG23 H 1 0.952 0.020 . 2 . . . A 1 VAL HG23 . 21019 1 8 . 1 1 2 2 TYR H H 1 8.578 0.020 . 1 . . . A 2 TYR H . 21019 1 9 . 1 1 2 2 TYR HA H 1 4.730 0.020 . 1 . . . A 2 TYR HA . 21019 1 10 . 1 1 2 2 TYR HB2 H 1 2.823 0.020 . 2 . . . A 2 TYR HB2 . 21019 1 11 . 1 1 3 3 PRO HB3 H 1 2.279 0.020 . 2 . . . A 3 PRO HB3 . 21019 1 12 . 1 1 3 3 PRO HD2 H 1 3.756 0.020 . 2 . . . A 3 PRO HD2 . 21019 1 13 . 1 1 4 4 PHE H H 1 7.404 0.020 . 1 . . . A 4 PHE H . 21019 1 14 . 1 1 4 4 PHE HA H 1 4.503 0.020 . 1 . . . A 4 PHE HA . 21019 1 15 . 1 1 4 4 PHE HB2 H 1 3.007 0.020 . 2 . . . A 4 PHE HB2 . 21019 1 16 . 1 1 5 5 MET H H 1 8.021 0.020 . 1 . . . A 5 MET H . 21019 1 17 . 1 1 5 5 MET HA H 1 4.407 0.020 . 1 . . . A 5 MET HA . 21019 1 18 . 1 1 5 5 MET HB2 H 1 1.866 0.020 . 2 . . . A 5 MET HB2 . 21019 1 19 . 1 1 5 5 MET HB3 H 1 1.945 0.020 . 2 . . . A 5 MET HB3 . 21019 1 20 . 1 1 5 5 MET HG2 H 1 2.311 0.020 . 2 . . . A 5 MET HG2 . 21019 1 21 . 1 1 6 6 TRP H H 1 7.834 0.020 . 1 . . . A 6 TRP H . 21019 1 22 . 1 1 6 6 TRP HA H 1 4.667 0.020 . 1 . . . A 6 TRP HA . 21019 1 23 . 1 1 6 6 TRP HB2 H 1 3.312 0.020 . 2 . . . A 6 TRP HB2 . 21019 1 24 . 1 1 6 6 TRP HB3 H 1 3.222 0.020 . 2 . . . A 6 TRP HB3 . 21019 1 25 . 1 1 7 7 GLY H H 1 8.283 0.020 . 1 . . . A 7 GLY H . 21019 1 26 . 1 1 7 7 GLY HA2 H 1 3.859 0.020 . 1 . . . A 7 GLY HA2 . 21019 1 27 . 1 1 7 7 GLY HA3 H 1 3.859 0.020 . 1 . . . A 7 GLY HA3 . 21019 1 28 . 1 1 8 8 GLY H H 1 7.951 0.020 . 1 . . . A 8 GLY H . 21019 1 29 . 1 1 8 8 GLY HA2 H 1 3.787 0.020 . 1 . . . A 8 GLY HA2 . 21019 1 30 . 1 1 8 8 GLY HA3 H 1 3.787 0.020 . 1 . . . A 8 GLY HA3 . 21019 1 31 . 1 1 9 9 ALA H H 1 8.026 0.020 . 1 . . . A 9 ALA H . 21019 1 32 . 1 1 9 9 ALA HA H 1 4.177 0.020 . 1 . . . A 9 ALA HA . 21019 1 33 . 1 1 9 9 ALA HB1 H 1 1.256 0.020 . 2 . . . A 9 ALA HB1 . 21019 1 34 . 1 1 9 9 ALA HB2 H 1 1.256 0.020 . 2 . . . A 9 ALA HB2 . 21019 1 35 . 1 1 9 9 ALA HB3 H 1 1.256 0.020 . 2 . . . A 9 ALA HB3 . 21019 1 36 . 1 1 10 10 TYR H H 1 7.965 0.020 . 1 . . . A 10 TYR H . 21019 1 37 . 1 1 10 10 TYR HA H 1 4.415 0.020 . 1 . . . A 10 TYR HA . 21019 1 38 . 1 1 10 10 TYR HB2 H 1 2.983 0.020 . 2 . . . A 10 TYR HB2 . 21019 1 39 . 1 1 10 10 TYR HB3 H 1 2.879 0.020 . 2 . . . A 10 TYR HB3 . 21019 1 40 . 1 1 11 11 CYS H H 1 7.845 0.020 . 1 . . . A 11 CYS H . 21019 1 41 . 1 1 11 11 CYS HA H 1 4.327 0.020 . 1 . . . A 11 CYS HA . 21019 1 42 . 1 1 11 11 CYS HB2 H 1 2.736 0.020 . 2 . . . A 11 CYS HB2 . 21019 1 43 . 1 1 12 12 PHE H H 1 8.087 0.020 . 1 . . . A 12 PHE H . 21019 1 44 . 1 1 12 12 PHE HA H 1 4.579 0.020 . 1 . . . A 12 PHE HA . 21019 1 45 . 1 1 12 12 PHE HB2 H 1 3.185 0.020 . 2 . . . A 12 PHE HB2 . 21019 1 46 . 1 1 12 12 PHE HB3 H 1 3.039 0.020 . 2 . . . A 12 PHE HB3 . 21019 1 47 . 1 1 13 13 CYS H H 1 8.056 0.020 . 1 . . . A 13 CYS H . 21019 1 48 . 1 1 13 13 CYS HA H 1 4.451 0.020 . 1 . . . A 13 CYS HA . 21019 1 49 . 1 1 13 13 CYS HB2 H 1 2.880 0.020 . 2 . . . A 13 CYS HB2 . 21019 1 50 . 1 1 14 14 ASP H H 1 8.361 0.020 . 1 . . . A 14 ASP H . 21019 1 51 . 1 1 14 14 ASP HA H 1 4.594 0.020 . 1 . . . A 14 ASP HA . 21019 1 52 . 1 1 14 14 ASP HB2 H 1 2.641 0.020 . 2 . . . A 14 ASP HB2 . 21019 1 53 . 1 1 14 14 ASP HB3 H 1 2.748 0.020 . 2 . . . A 14 ASP HB3 . 21019 1 54 . 1 1 15 15 ALA H H 1 8.152 0.020 . 1 . . . A 15 ALA H . 21019 1 55 . 1 1 15 15 ALA HA H 1 4.256 0.020 . 1 . . . A 15 ALA HA . 21019 1 56 . 1 1 15 15 ALA HB1 H 1 1.352 0.020 . 2 . . . A 15 ALA HB2 . 21019 1 57 . 1 1 15 15 ALA HB2 H 1 1.352 0.020 . 2 . . . A 15 ALA HB2 . 21019 1 58 . 1 1 15 15 ALA HB3 H 1 1.352 0.020 . 2 . . . A 15 ALA HB2 . 21019 1 59 . 1 1 16 16 GLU H H 1 8.229 0.020 . 1 . . . A 16 GLU H . 21019 1 60 . 1 1 16 16 GLU HA H 1 4.263 0.020 . 1 . . . A 16 GLU HA . 21019 1 61 . 1 1 16 16 GLU HB2 H 1 1.935 0.020 . 2 . . . A 16 GLU HB2 . 21019 1 62 . 1 1 16 16 GLU HB3 H 1 2.074 0.020 . 2 . . . A 16 GLU HB3 . 21019 1 63 . 1 1 16 16 GLU HG2 H 1 2.325 0.020 . 2 . . . A 16 GLU HG2 . 21019 1 64 . 1 1 17 17 ASN H H 1 8.295 0.020 . 1 . . . A 17 ASN H . 21019 1 65 . 1 1 17 17 ASN HA H 1 4.755 0.020 . 1 . . . A 17 ASN HA . 21019 1 66 . 1 1 17 17 ASN HB2 H 1 2.712 0.020 . 2 . . . A 17 ASN HB2 . 21019 1 67 . 1 1 17 17 ASN HB3 H 1 2.837 0.020 . 2 . . . A 17 ASN HB3 . 21019 1 68 . 1 1 18 18 THR H H 1 7.682 0.020 . 1 . . . A 18 THR H . 21019 1 69 . 1 1 18 18 THR HA H 1 4.141 0.020 . 1 . . . A 18 THR HA . 21019 1 stop_ save_