################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 16190 _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 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _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 '3D-{1H,12C}-filtered-{1H,13C}-edited NOESY' . . . 16190 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 4 4 ILE HD11 H 1 0.7260 0.01 . 1 . . . . 4 ILE HD11 . 16190 1 2 . 1 1 4 4 ILE HD12 H 1 0.7260 0.01 . 1 . . . . 4 ILE HD11 . 16190 1 3 . 1 1 4 4 ILE HD13 H 1 0.7260 0.01 . 1 . . . . 4 ILE HD11 . 16190 1 4 . 1 1 4 4 ILE CD1 C 13 13.3360 0.2 . 1 . . . . 4 ILE CD1 . 16190 1 5 . 1 1 7 7 ALA HB1 H 1 1.4280 0.01 . 1 . . . . 7 ALA HB1 . 16190 1 6 . 1 1 7 7 ALA HB2 H 1 1.4280 0.01 . 1 . . . . 7 ALA HB1 . 16190 1 7 . 1 1 7 7 ALA HB3 H 1 1.4280 0.01 . 1 . . . . 7 ALA HB1 . 16190 1 8 . 1 1 7 7 ALA CB C 13 18.1470 0.2 . 1 . . . . 7 ALA CB . 16190 1 9 . 1 1 12 12 LEU HD21 H 1 0.9230 0.01 . 2 . . . . 12 LEU HD21 . 16190 1 10 . 1 1 12 12 LEU HD22 H 1 0.9230 0.01 . 2 . . . . 12 LEU HD21 . 16190 1 11 . 1 1 12 12 LEU HD23 H 1 0.9230 0.01 . 2 . . . . 12 LEU HD21 . 16190 1 12 . 1 1 12 12 LEU CD2 C 13 23.2140 0.2 . 2 . . . . 12 LEU CD2 . 16190 1 13 . 1 1 13 13 THR HG21 H 1 1.4200 0.01 . 1 . . . . 13 THR HG21 . 16190 1 14 . 1 1 13 13 THR HG22 H 1 1.4200 0.01 . 1 . . . . 13 THR HG21 . 16190 1 15 . 1 1 13 13 THR HG23 H 1 1.4200 0.01 . 1 . . . . 13 THR HG21 . 16190 1 16 . 1 1 13 13 THR CG2 C 13 21.7770 0.2 . 1 . . . . 13 THR CG2 . 16190 1 17 . 1 1 22 22 ALA HB1 H 1 1.5460 0.01 . 1 . . . . 22 ALA HB1 . 16190 1 18 . 1 1 22 22 ALA HB2 H 1 1.5460 0.01 . 1 . . . . 22 ALA HB1 . 16190 1 19 . 1 1 22 22 ALA HB3 H 1 1.5460 0.01 . 1 . . . . 22 ALA HB1 . 16190 1 20 . 1 1 22 22 ALA CB C 13 18.0690 0.2 . 1 . . . . 22 ALA CB . 16190 1 21 . 1 1 23 23 ALA HB1 H 1 1.7620 0.01 . 1 . . . . 23 ALA HB1 . 16190 1 22 . 1 1 23 23 ALA HB2 H 1 1.7620 0.01 . 1 . . . . 23 ALA HB1 . 16190 1 23 . 1 1 23 23 ALA HB3 H 1 1.7620 0.01 . 1 . . . . 23 ALA HB1 . 16190 1 24 . 1 1 23 23 ALA CB C 13 18.5760 0.2 . 1 . . . . 23 ALA CB . 16190 1 25 . 1 1 26 26 ILE HD11 H 1 0.8090 0.01 . 1 . . . . 26 ILE HD11 . 16190 1 26 . 1 1 26 26 ILE HD12 H 1 0.8090 0.01 . 1 . . . . 26 ILE HD11 . 16190 1 27 . 1 1 26 26 ILE HD13 H 1 0.8090 0.01 . 1 . . . . 26 ILE HD11 . 16190 1 28 . 1 1 26 26 ILE CD1 C 13 12.9230 0.2 . 1 . . . . 26 ILE CD1 . 16190 1 29 . 1 1 29 29 LEU HD21 H 1 0.9270 0.01 . 2 . . . . 29 LEU HD21 . 16190 1 30 . 1 1 29 29 LEU HD22 H 1 0.9270 0.01 . 2 . . . . 29 LEU HD21 . 16190 1 31 . 1 1 29 29 LEU HD23 H 1 0.9270 0.01 . 2 . . . . 29 LEU HD21 . 16190 1 32 . 1 1 29 29 LEU CD2 C 13 24.9200 0.2 . 2 . . . . 29 LEU CD2 . 16190 1 33 . 1 1 31 31 ALA HB1 H 1 1.5480 0.01 . 1 . . . . 31 ALA HB1 . 16190 1 34 . 1 1 31 31 ALA HB2 H 1 1.5480 0.01 . 1 . . . . 31 ALA HB1 . 16190 1 35 . 1 1 31 31 ALA HB3 H 1 1.5480 0.01 . 1 . . . . 31 ALA HB1 . 16190 1 36 . 1 1 31 31 ALA CB C 13 19.5280 0.2 . 1 . . . . 31 ALA CB . 16190 1 37 . 1 1 36 36 ILE HD11 H 1 0.6810 0.01 . 1 . . . . 36 ILE HD11 . 16190 1 38 . 1 1 36 36 ILE HD12 H 1 0.6810 0.01 . 1 . . . . 36 ILE HD11 . 16190 1 39 . 1 1 36 36 ILE HD13 H 1 0.6810 0.01 . 1 . . . . 36 ILE HD11 . 16190 1 40 . 1 1 36 36 ILE CD1 C 13 14.9910 0.2 . 1 . . . . 36 ILE CD1 . 16190 1 41 . 1 1 44 44 VAL HG11 H 1 0.6670 0.01 . 2 . . . . 44 VAL HG11 . 16190 1 42 . 1 1 44 44 VAL HG12 H 1 0.6670 0.01 . 2 . . . . 44 VAL HG11 . 16190 1 43 . 1 1 44 44 VAL HG13 H 1 0.6670 0.01 . 2 . . . . 44 VAL HG11 . 16190 1 44 . 1 1 44 44 VAL HG21 H 1 0.3890 0.01 . 2 . . . . 44 VAL HG21 . 16190 1 45 . 1 1 44 44 VAL HG22 H 1 0.3890 0.01 . 2 . . . . 44 VAL HG21 . 16190 1 46 . 1 1 44 44 VAL HG23 H 1 0.3890 0.01 . 2 . . . . 44 VAL HG21 . 16190 1 47 . 1 1 44 44 VAL CG1 C 13 21.2760 0.2 . 2 . . . . 44 VAL CG1 . 16190 1 48 . 1 1 44 44 VAL CG2 C 13 21.5570 0.2 . 2 . . . . 44 VAL CG2 . 16190 1 49 . 1 1 45 45 MET HE1 H 1 1.7310 0.01 . 1 . . . . 45 MET HE1 . 16190 1 50 . 1 1 45 45 MET HE2 H 1 1.7310 0.01 . 1 . . . . 45 MET HE1 . 16190 1 51 . 1 1 45 45 MET HE3 H 1 1.7310 0.01 . 1 . . . . 45 MET HE1 . 16190 1 52 . 1 1 45 45 MET CE C 13 17.8060 0.2 . 1 . . . . 45 MET CE . 16190 1 53 . 1 1 57 57 LEU HD21 H 1 0.8530 0.01 . 2 . . . . 57 LEU HD21 . 16190 1 54 . 1 1 57 57 LEU HD22 H 1 0.8530 0.01 . 2 . . . . 57 LEU HD21 . 16190 1 55 . 1 1 57 57 LEU HD23 H 1 0.8530 0.01 . 2 . . . . 57 LEU HD21 . 16190 1 56 . 1 1 57 57 LEU CD2 C 13 25.2100 0.2 . 2 . . . . 57 LEU CD2 . 16190 1 57 . 1 1 60 60 MET HE1 H 1 1.8300 0.01 . 1 . . . . 60 MET HE1 . 16190 1 58 . 1 1 60 60 MET HE2 H 1 1.8300 0.01 . 1 . . . . 60 MET HE1 . 16190 1 59 . 1 1 60 60 MET HE3 H 1 1.8300 0.01 . 1 . . . . 60 MET HE1 . 16190 1 60 . 1 1 60 60 MET CE C 13 17.2500 0.2 . 1 . . . . 60 MET CE . 16190 1 61 . 1 1 61 61 ILE HG21 H 1 0.8330 0.01 . 1 . . . . 61 ILE HG21 . 16190 1 62 . 1 1 61 61 ILE HG22 H 1 0.8330 0.01 . 1 . . . . 61 ILE HG21 . 16190 1 63 . 1 1 61 61 ILE HG23 H 1 0.8330 0.01 . 1 . . . . 61 ILE HG21 . 16190 1 64 . 1 1 61 61 ILE CG2 C 13 16.4660 0.2 . 1 . . . . 61 ILE CG2 . 16190 1 65 . 1 1 71 71 THR HG21 H 1 1.2650 0.01 . 1 . . . . 71 THR HG21 . 16190 1 66 . 1 1 71 71 THR HG22 H 1 1.2650 0.01 . 1 . . . . 71 THR HG21 . 16190 1 67 . 1 1 71 71 THR HG23 H 1 1.2650 0.01 . 1 . . . . 71 THR HG21 . 16190 1 68 . 1 1 71 71 THR CG2 C 13 22.5630 0.2 . 1 . . . . 71 THR CG2 . 16190 1 69 . 1 1 72 72 VAL HG11 H 1 0.7150 0.01 . 2 . . . . 72 VAL HG11 . 16190 1 70 . 1 1 72 72 VAL HG12 H 1 0.7150 0.01 . 2 . . . . 72 VAL HG11 . 16190 1 71 . 1 1 72 72 VAL HG13 H 1 0.7150 0.01 . 2 . . . . 72 VAL HG11 . 16190 1 72 . 1 1 72 72 VAL CG1 C 13 22.7070 0.2 . 2 . . . . 72 VAL CG1 . 16190 1 73 . 1 1 78 78 LEU HD21 H 1 0.6320 0.01 . 2 . . . . 78 LEU HD21 . 16190 1 74 . 1 1 78 78 LEU HD22 H 1 0.6320 0.01 . 2 . . . . 78 LEU HD21 . 16190 1 75 . 1 1 78 78 LEU HD23 H 1 0.6320 0.01 . 2 . . . . 78 LEU HD21 . 16190 1 76 . 1 1 78 78 LEU CD2 C 13 25.7410 0.2 . 2 . . . . 78 LEU CD2 . 16190 1 77 . 1 1 81 81 MET HE1 H 1 1.3870 0.01 . 1 . . . . 81 MET HE1 . 16190 1 78 . 1 1 81 81 MET HE2 H 1 1.3870 0.01 . 1 . . . . 81 MET HE1 . 16190 1 79 . 1 1 81 81 MET HE3 H 1 1.3870 0.01 . 1 . . . . 81 MET HE1 . 16190 1 80 . 1 1 81 81 MET CE C 13 17.3710 0.2 . 1 . . . . 81 MET CE . 16190 1 81 . 1 1 82 82 VAL HG21 H 1 1.1100 0.01 . 2 . . . . 82 VAL HG21 . 16190 1 82 . 1 1 82 82 VAL HG22 H 1 1.1100 0.01 . 2 . . . . 82 VAL HG21 . 16190 1 83 . 1 1 82 82 VAL HG23 H 1 1.1100 0.01 . 2 . . . . 82 VAL HG21 . 16190 1 84 . 1 1 82 82 VAL CG2 C 13 22.1950 0.2 . 2 . . . . 82 VAL CG2 . 16190 1 stop_ save_