################################### # 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 17400 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $25C _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-13C HSQC aliphatic' . . . 17400 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 8 8 VAL HG11 H 1 0.4911 0.011 . 1 . . . . 8 VAL HG11 . 17400 1 2 . 1 1 8 8 VAL HG12 H 1 0.4911 0.011 . 1 . . . . 8 VAL HG11 . 17400 1 3 . 1 1 8 8 VAL HG13 H 1 0.4911 0.011 . 1 . . . . 8 VAL HG11 . 17400 1 4 . 1 1 8 8 VAL HG21 H 1 0.5207 0.011 . 1 . . . . 8 VAL HG21 . 17400 1 5 . 1 1 8 8 VAL HG22 H 1 0.5207 0.011 . 1 . . . . 8 VAL HG21 . 17400 1 6 . 1 1 8 8 VAL HG23 H 1 0.5207 0.011 . 1 . . . . 8 VAL HG21 . 17400 1 7 . 1 1 8 8 VAL CG1 C 13 21.2594 0.0885 . 1 . . . . 8 VAL CG1 . 17400 1 8 . 1 1 8 8 VAL CG2 C 13 19.5333 0.0885 . 1 . . . . 8 VAL CG2 . 17400 1 9 . 1 1 9 9 VAL HG11 H 1 0.8633 0.011 . 1 . . . . 9 VAL HG11 . 17400 1 10 . 1 1 9 9 VAL HG12 H 1 0.8633 0.011 . 1 . . . . 9 VAL HG11 . 17400 1 11 . 1 1 9 9 VAL HG13 H 1 0.8633 0.011 . 1 . . . . 9 VAL HG11 . 17400 1 12 . 1 1 9 9 VAL HG21 H 1 1.1290 0.011 . 1 . . . . 9 VAL HG21 . 17400 1 13 . 1 1 9 9 VAL HG22 H 1 1.1290 0.011 . 1 . . . . 9 VAL HG21 . 17400 1 14 . 1 1 9 9 VAL HG23 H 1 1.1290 0.011 . 1 . . . . 9 VAL HG21 . 17400 1 15 . 1 1 9 9 VAL CG1 C 13 21.4386 0.0885 . 1 . . . . 9 VAL CG1 . 17400 1 16 . 1 1 9 9 VAL CG2 C 13 21.5095 0.0885 . 1 . . . . 9 VAL CG2 . 17400 1 17 . 1 1 10 10 ILE HD11 H 1 0.6443 0.011 . 1 . . . . 10 ILE HD11 . 17400 1 18 . 1 1 10 10 ILE HD12 H 1 0.6443 0.011 . 1 . . . . 10 ILE HD11 . 17400 1 19 . 1 1 10 10 ILE HD13 H 1 0.6443 0.011 . 1 . . . . 10 ILE HD11 . 17400 1 20 . 1 1 10 10 ILE CD1 C 13 15.3332 0.0885 . 1 . . . . 10 ILE CD1 . 17400 1 21 . 1 1 13 13 LEU HD11 H 1 0.8900 0.011 . 1 . . . . 13 LEU HD11 . 17400 1 22 . 1 1 13 13 LEU HD12 H 1 0.8900 0.011 . 1 . . . . 13 LEU HD11 . 17400 1 23 . 1 1 13 13 LEU HD13 H 1 0.8900 0.011 . 1 . . . . 13 LEU HD11 . 17400 1 24 . 1 1 13 13 LEU HD21 H 1 0.8034 0.011 . 1 . . . . 13 LEU HD21 . 17400 1 25 . 1 1 13 13 LEU HD22 H 1 0.8034 0.011 . 1 . . . . 13 LEU HD21 . 17400 1 26 . 1 1 13 13 LEU HD23 H 1 0.8034 0.011 . 1 . . . . 13 LEU HD21 . 17400 1 27 . 1 1 13 13 LEU CD1 C 13 25.5090 0.0885 . 1 . . . . 13 LEU CD1 . 17400 1 28 . 1 1 13 13 LEU CD2 C 13 21.3907 0.0885 . 1 . . . . 13 LEU CD2 . 17400 1 29 . 1 1 17 17 VAL HG11 H 1 0.6430 0.011 . 1 . . . . 17 VAL HG11 . 17400 1 30 . 1 1 17 17 VAL HG12 H 1 0.6430 0.011 . 1 . . . . 17 VAL HG11 . 17400 1 31 . 1 1 17 17 VAL HG13 H 1 0.6430 0.011 . 1 . . . . 17 VAL HG11 . 17400 1 32 . 1 1 17 17 VAL HG21 H 1 1.1035 0.011 . 1 . . . . 17 VAL HG21 . 17400 1 33 . 1 1 17 17 VAL HG22 H 1 1.1035 0.011 . 1 . . . . 17 VAL HG21 . 17400 1 34 . 1 1 17 17 VAL HG23 H 1 1.1035 0.011 . 1 . . . . 17 VAL HG21 . 17400 1 35 . 1 1 17 17 VAL CG1 C 13 20.5872 0.0885 . 1 . . . . 17 VAL CG1 . 17400 1 36 . 1 1 17 17 VAL CG2 C 13 24.4686 0.0885 . 1 . . . . 17 VAL CG2 . 17400 1 37 . 1 1 19 19 VAL HG11 H 1 0.6063 0.011 . 1 . . . . 19 VAL HG11 . 17400 1 38 . 1 1 19 19 VAL HG12 H 1 0.6063 0.011 . 1 . . . . 19 VAL HG11 . 17400 1 39 . 1 1 19 19 VAL HG13 H 1 0.6063 0.011 . 1 . . . . 19 VAL HG11 . 17400 1 40 . 1 1 19 19 VAL HG21 H 1 0.7901 0.011 . 1 . . . . 19 VAL HG21 . 17400 1 41 . 1 1 19 19 VAL HG22 H 1 0.7901 0.011 . 1 . . . . 19 VAL HG21 . 17400 1 42 . 1 1 19 19 VAL HG23 H 1 0.7901 0.011 . 1 . . . . 19 VAL HG21 . 17400 1 43 . 1 1 19 19 VAL CG1 C 13 21.2191 0.0885 . 1 . . . . 19 VAL CG1 . 17400 1 44 . 1 1 19 19 VAL CG2 C 13 21.0621 0.0885 . 1 . . . . 19 VAL CG2 . 17400 1 45 . 1 1 20 20 ILE HD11 H 1 0.7269 0.011 . 1 . . . . 20 ILE HD11 . 17400 1 46 . 1 1 20 20 ILE HD12 H 1 0.7269 0.011 . 1 . . . . 20 ILE HD11 . 17400 1 47 . 1 1 20 20 ILE HD13 H 1 0.7269 0.011 . 1 . . . . 20 ILE HD11 . 17400 1 48 . 1 1 20 20 ILE CD1 C 13 14.1342 0.0885 . 1 . . . . 20 ILE CD1 . 17400 1 49 . 1 1 22 22 LEU HD11 H 1 0.6657 0.011 . 1 . . . . 22 LEU HD11 . 17400 1 50 . 1 1 22 22 LEU HD12 H 1 0.6657 0.011 . 1 . . . . 22 LEU HD11 . 17400 1 51 . 1 1 22 22 LEU HD13 H 1 0.6657 0.011 . 1 . . . . 22 LEU HD11 . 17400 1 52 . 1 1 22 22 LEU HD21 H 1 0.6983 0.011 . 1 . . . . 22 LEU HD21 . 17400 1 53 . 1 1 22 22 LEU HD22 H 1 0.6983 0.011 . 1 . . . . 22 LEU HD21 . 17400 1 54 . 1 1 22 22 LEU HD23 H 1 0.6983 0.011 . 1 . . . . 22 LEU HD21 . 17400 1 55 . 1 1 22 22 LEU CD1 C 13 25.1283 0.0885 . 1 . . . . 22 LEU CD1 . 17400 1 56 . 1 1 22 22 LEU CD2 C 13 24.2820 0.0885 . 1 . . . . 22 LEU CD2 . 17400 1 57 . 1 1 26 26 ILE HD11 H 1 0.7479 0.011 . 1 . . . . 26 ILE HD11 . 17400 1 58 . 1 1 26 26 ILE HD12 H 1 0.7479 0.011 . 1 . . . . 26 ILE HD11 . 17400 1 59 . 1 1 26 26 ILE HD13 H 1 0.7479 0.011 . 1 . . . . 26 ILE HD11 . 17400 1 60 . 1 1 26 26 ILE CD1 C 13 12.9864 0.0885 . 1 . . . . 26 ILE CD1 . 17400 1 61 . 1 1 36 36 LEU HD11 H 1 0.7950 0.011 . 1 . . . . 36 LEU HD11 . 17400 1 62 . 1 1 36 36 LEU HD12 H 1 0.7950 0.011 . 1 . . . . 36 LEU HD11 . 17400 1 63 . 1 1 36 36 LEU HD13 H 1 0.7950 0.011 . 1 . . . . 36 LEU HD11 . 17400 1 64 . 1 1 36 36 LEU HD21 H 1 0.8298 0.011 . 1 . . . . 36 LEU HD21 . 17400 1 65 . 1 1 36 36 LEU HD22 H 1 0.8298 0.011 . 1 . . . . 36 LEU HD21 . 17400 1 66 . 1 1 36 36 LEU HD23 H 1 0.8298 0.011 . 1 . . . . 36 LEU HD21 . 17400 1 67 . 1 1 36 36 LEU CD1 C 13 25.8789 0.0885 . 1 . . . . 36 LEU CD1 . 17400 1 68 . 1 1 36 36 LEU CD2 C 13 24.2293 0.0885 . 1 . . . . 36 LEU CD2 . 17400 1 69 . 1 1 41 41 VAL HG11 H 1 0.7414 0.011 . 1 . . . . 41 VAL HG11 . 17400 1 70 . 1 1 41 41 VAL HG12 H 1 0.7414 0.011 . 1 . . . . 41 VAL HG11 . 17400 1 71 . 1 1 41 41 VAL HG13 H 1 0.7414 0.011 . 1 . . . . 41 VAL HG11 . 17400 1 72 . 1 1 41 41 VAL HG21 H 1 0.7971 0.011 . 1 . . . . 41 VAL HG21 . 17400 1 73 . 1 1 41 41 VAL HG22 H 1 0.7971 0.011 . 1 . . . . 41 VAL HG21 . 17400 1 74 . 1 1 41 41 VAL HG23 H 1 0.7971 0.011 . 1 . . . . 41 VAL HG21 . 17400 1 75 . 1 1 41 41 VAL CG1 C 13 21.3238 0.0885 . 1 . . . . 41 VAL CG1 . 17400 1 76 . 1 1 41 41 VAL CG2 C 13 21.9840 0.0885 . 1 . . . . 41 VAL CG2 . 17400 1 77 . 1 1 42 42 LEU HD11 H 1 0.7878 0.011 . 1 . . . . 42 LEU HD11 . 17400 1 78 . 1 1 42 42 LEU HD12 H 1 0.7878 0.011 . 1 . . . . 42 LEU HD11 . 17400 1 79 . 1 1 42 42 LEU HD13 H 1 0.7878 0.011 . 1 . . . . 42 LEU HD11 . 17400 1 80 . 1 1 42 42 LEU HD21 H 1 0.7763 0.011 . 1 . . . . 42 LEU HD21 . 17400 1 81 . 1 1 42 42 LEU HD22 H 1 0.7763 0.011 . 1 . . . . 42 LEU HD21 . 17400 1 82 . 1 1 42 42 LEU HD23 H 1 0.7763 0.011 . 1 . . . . 42 LEU HD21 . 17400 1 83 . 1 1 42 42 LEU CD1 C 13 23.9897 0.0885 . 1 . . . . 42 LEU CD1 . 17400 1 84 . 1 1 42 42 LEU CD2 C 13 26.3042 0.0885 . 1 . . . . 42 LEU CD2 . 17400 1 85 . 1 1 43 43 ILE HD11 H 1 0.6604 0.011 . 1 . . . . 43 ILE HD11 . 17400 1 86 . 1 1 43 43 ILE HD12 H 1 0.6604 0.011 . 1 . . . . 43 ILE HD11 . 17400 1 87 . 1 1 43 43 ILE HD13 H 1 0.6604 0.011 . 1 . . . . 43 ILE HD11 . 17400 1 88 . 1 1 43 43 ILE CD1 C 13 14.6563 0.0885 . 1 . . . . 43 ILE CD1 . 17400 1 89 . 1 1 53 53 ILE HD11 H 1 0.2637 0.011 . 1 . . . . 53 ILE HD11 . 17400 1 90 . 1 1 53 53 ILE HD12 H 1 0.2637 0.011 . 1 . . . . 53 ILE HD11 . 17400 1 91 . 1 1 53 53 ILE HD13 H 1 0.2637 0.011 . 1 . . . . 53 ILE HD11 . 17400 1 92 . 1 1 53 53 ILE CD1 C 13 12.8007 0.0885 . 1 . . . . 53 ILE CD1 . 17400 1 93 . 1 1 55 55 VAL HG11 H 1 0.7291 0.011 . 1 . . . . 55 VAL HG11 . 17400 1 94 . 1 1 55 55 VAL HG12 H 1 0.7291 0.011 . 1 . . . . 55 VAL HG11 . 17400 1 95 . 1 1 55 55 VAL HG13 H 1 0.7291 0.011 . 1 . . . . 55 VAL HG11 . 17400 1 96 . 1 1 55 55 VAL HG21 H 1 0.7222 0.011 . 1 . . . . 55 VAL HG21 . 17400 1 97 . 1 1 55 55 VAL HG22 H 1 0.7222 0.011 . 1 . . . . 55 VAL HG21 . 17400 1 98 . 1 1 55 55 VAL HG23 H 1 0.7222 0.011 . 1 . . . . 55 VAL HG21 . 17400 1 99 . 1 1 55 55 VAL CG1 C 13 21.8617 0.0885 . 1 . . . . 55 VAL CG1 . 17400 1 100 . 1 1 55 55 VAL CG2 C 13 21.1701 0.0885 . 1 . . . . 55 VAL CG2 . 17400 1 101 . 1 1 61 61 ILE HD11 H 1 0.7280 0.011 . 1 . . . . 61 ILE HD11 . 17400 1 102 . 1 1 61 61 ILE HD12 H 1 0.7280 0.011 . 1 . . . . 61 ILE HD11 . 17400 1 103 . 1 1 61 61 ILE HD13 H 1 0.7280 0.011 . 1 . . . . 61 ILE HD11 . 17400 1 104 . 1 1 61 61 ILE CD1 C 13 14.6259 0.0885 . 1 . . . . 61 ILE CD1 . 17400 1 105 . 1 1 67 67 VAL HG11 H 1 0.6759 0.011 . 1 . . . . 67 VAL HG11 . 17400 1 106 . 1 1 67 67 VAL HG12 H 1 0.6759 0.011 . 1 . . . . 67 VAL HG11 . 17400 1 107 . 1 1 67 67 VAL HG13 H 1 0.6759 0.011 . 1 . . . . 67 VAL HG11 . 17400 1 108 . 1 1 67 67 VAL HG21 H 1 0.9434 0.011 . 1 . . . . 67 VAL HG21 . 17400 1 109 . 1 1 67 67 VAL HG22 H 1 0.9434 0.011 . 1 . . . . 67 VAL HG21 . 17400 1 110 . 1 1 67 67 VAL HG23 H 1 0.9434 0.011 . 1 . . . . 67 VAL HG21 . 17400 1 111 . 1 1 67 67 VAL CG1 C 13 21.1784 0.0885 . 1 . . . . 67 VAL CG1 . 17400 1 112 . 1 1 67 67 VAL CG2 C 13 20.5988 0.0885 . 1 . . . . 67 VAL CG2 . 17400 1 113 . 1 1 68 68 ILE HD11 H 1 0.8368 0.011 . 1 . . . . 68 ILE HD11 . 17400 1 114 . 1 1 68 68 ILE HD12 H 1 0.8368 0.011 . 1 . . . . 68 ILE HD11 . 17400 1 115 . 1 1 68 68 ILE HD13 H 1 0.8368 0.011 . 1 . . . . 68 ILE HD11 . 17400 1 116 . 1 1 68 68 ILE CD1 C 13 15.4028 0.0885 . 1 . . . . 68 ILE CD1 . 17400 1 stop_ save_