################################### # 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 26605 _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 0.00325 _Assigned_chem_shift_list.Chem_shift_13C_err 0.000176 _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 HMQC aliphatic' . . . 26605 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.Ambiguity_set_ID _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 MET HE1 H 1 1.6906 0.00325 . 1 . . . . . 1 MET HE1 . 26605 1 2 . 1 1 1 1 MET HE2 H 1 1.6906 0.00325 . 1 . . . . . 1 MET HE1 . 26605 1 3 . 1 1 1 1 MET HE3 H 1 1.6906 0.00325 . 1 . . . . . 1 MET HE1 . 26605 1 4 . 1 1 1 1 MET CE C 13 17.1021 0.000176 . 1 . . . . . 1 MET CE . 26605 1 5 . 1 1 2 2 ILE HG21 H 1 0.5351 0.00325 . 1 . . . . . 2 ILE HG21 . 26605 1 6 . 1 1 2 2 ILE HG22 H 1 0.5351 0.00325 . 1 . . . . . 2 ILE HG21 . 26605 1 7 . 1 1 2 2 ILE HG23 H 1 0.5351 0.00325 . 1 . . . . . 2 ILE HG21 . 26605 1 8 . 1 1 2 2 ILE HD11 H 1 0.6013 0.00325 . 1 . . . . . 2 ILE HD11 . 26605 1 9 . 1 1 2 2 ILE HD12 H 1 0.6013 0.00325 . 1 . . . . . 2 ILE HD11 . 26605 1 10 . 1 1 2 2 ILE HD13 H 1 0.6013 0.00325 . 1 . . . . . 2 ILE HD11 . 26605 1 11 . 1 1 2 2 ILE CG2 C 13 17.0009 0.000176 . 1 . . . . . 2 ILE CG2 . 26605 1 12 . 1 1 2 2 ILE CD1 C 13 12.1322 0.000176 . 1 . . . . . 2 ILE CD1 . 26605 1 13 . 1 1 3 3 VAL HG11 H 1 0.6289 0.00325 . 2 . . . . . 3 VAL HG11 . 26605 1 14 . 1 1 3 3 VAL HG12 H 1 0.6289 0.00325 . 2 . . . . . 3 VAL HG11 . 26605 1 15 . 1 1 3 3 VAL HG13 H 1 0.6289 0.00325 . 2 . . . . . 3 VAL HG11 . 26605 1 16 . 1 1 3 3 VAL HG21 H 1 0.6052 0.00325 . 2 . . . . . 3 VAL HG21 . 26605 1 17 . 1 1 3 3 VAL HG22 H 1 0.6052 0.00325 . 2 . . . . . 3 VAL HG21 . 26605 1 18 . 1 1 3 3 VAL HG23 H 1 0.6052 0.00325 . 2 . . . . . 3 VAL HG21 . 26605 1 19 . 1 1 3 3 VAL CG1 C 13 20.5364 0.000176 . 2 . . . . . 3 VAL CG1 . 26605 1 20 . 1 1 3 3 VAL CG2 C 13 21.7757 0.000176 . 2 . . . . . 3 VAL CG2 . 26605 1 21 . 1 1 17 17 VAL HG11 H 1 0.4910 0.00325 . 2 . . . . . 17 VAL HG11 . 26605 1 22 . 1 1 17 17 VAL HG12 H 1 0.4910 0.00325 . 2 . . . . . 17 VAL HG11 . 26605 1 23 . 1 1 17 17 VAL HG13 H 1 0.4910 0.00325 . 2 . . . . . 17 VAL HG11 . 26605 1 24 . 1 1 17 17 VAL CG1 C 13 19.2640 0.000176 . 2 . . . . . 17 VAL CG1 . 26605 1 25 . 1 1 21 21 THR HG21 H 1 1.3932 0.00325 . 1 . . . . . 21 THR HG21 . 26605 1 26 . 1 1 21 21 THR HG22 H 1 1.3932 0.00325 . 1 . . . . . 21 THR HG21 . 26605 1 27 . 1 1 21 21 THR HG23 H 1 1.3932 0.00325 . 1 . . . . . 21 THR HG21 . 26605 1 28 . 1 1 21 21 THR CG2 C 13 21.7982 0.000176 . 1 . . . . . 21 THR CG2 . 26605 1 29 . 1 1 23 23 ILE HG21 H 1 0.7554 0.00325 . 1 . . . . . 23 ILE HG21 . 26605 1 30 . 1 1 23 23 ILE HG22 H 1 0.7554 0.00325 . 1 . . . . . 23 ILE HG21 . 26605 1 31 . 1 1 23 23 ILE HG23 H 1 0.7554 0.00325 . 1 . . . . . 23 ILE HG21 . 26605 1 32 . 1 1 23 23 ILE HD11 H 1 0.6038 0.00325 . 1 . . . . . 23 ILE HD11 . 26605 1 33 . 1 1 23 23 ILE HD12 H 1 0.6038 0.00325 . 1 . . . . . 23 ILE HD11 . 26605 1 34 . 1 1 23 23 ILE HD13 H 1 0.6038 0.00325 . 1 . . . . . 23 ILE HD11 . 26605 1 35 . 1 1 23 23 ILE CG2 C 13 17.3599 0.000176 . 1 . . . . . 23 ILE CG2 . 26605 1 36 . 1 1 23 23 ILE CD1 C 13 7.8508 0.000176 . 1 . . . . . 23 ILE CD1 . 26605 1 37 . 1 1 26 26 LEU HD11 H 1 0.6425 0.00325 . 2 . . . . . 26 LEU HD11 . 26605 1 38 . 1 1 26 26 LEU HD12 H 1 0.6425 0.00325 . 2 . . . . . 26 LEU HD11 . 26605 1 39 . 1 1 26 26 LEU HD13 H 1 0.6425 0.00325 . 2 . . . . . 26 LEU HD11 . 26605 1 40 . 1 1 26 26 LEU HD21 H 1 0.6507 0.00325 . 2 . . . . . 26 LEU HD21 . 26605 1 41 . 1 1 26 26 LEU HD22 H 1 0.6507 0.00325 . 2 . . . . . 26 LEU HD21 . 26605 1 42 . 1 1 26 26 LEU HD23 H 1 0.6507 0.00325 . 2 . . . . . 26 LEU HD21 . 26605 1 43 . 1 1 26 26 LEU CD1 C 13 23.9507 0.000176 . 2 . . . . . 26 LEU CD1 . 26605 1 44 . 1 1 26 26 LEU CD2 C 13 25.2013 0.000176 . 2 . . . . . 26 LEU CD2 . 26605 1 45 . 1 1 29 29 VAL HG11 H 1 1.0266 0.00325 . 2 . . . . . 29 VAL HG11 . 26605 1 46 . 1 1 29 29 VAL HG12 H 1 1.0266 0.00325 . 2 . . . . . 29 VAL HG11 . 26605 1 47 . 1 1 29 29 VAL HG13 H 1 1.0266 0.00325 . 2 . . . . . 29 VAL HG11 . 26605 1 48 . 1 1 29 29 VAL HG21 H 1 1.0480 0.00325 . 2 . . . . . 29 VAL HG21 . 26605 1 49 . 1 1 29 29 VAL HG22 H 1 1.0480 0.00325 . 2 . . . . . 29 VAL HG21 . 26605 1 50 . 1 1 29 29 VAL HG23 H 1 1.0480 0.00325 . 2 . . . . . 29 VAL HG21 . 26605 1 51 . 1 1 29 29 VAL CG1 C 13 20.7054 0.000176 . 2 . . . . . 29 VAL CG1 . 26605 1 52 . 1 1 29 29 VAL CG2 C 13 22.1342 0.000176 . 2 . . . . . 29 VAL CG2 . 26605 1 53 . 1 1 30 30 VAL HG11 H 1 1.0372 0.00325 . 2 . . . . . 30 VAL HG11 . 26605 1 54 . 1 1 30 30 VAL HG12 H 1 1.0372 0.00325 . 2 . . . . . 30 VAL HG11 . 26605 1 55 . 1 1 30 30 VAL HG13 H 1 1.0372 0.00325 . 2 . . . . . 30 VAL HG11 . 26605 1 56 . 1 1 30 30 VAL CG1 C 13 23.2030 0.000176 . 2 . . . . . 30 VAL CG1 . 26605 1 57 . 1 1 31 31 ALA HB1 H 1 1.5572 0.00325 . 1 . . . . . 31 ALA HB1 . 26605 1 58 . 1 1 31 31 ALA HB2 H 1 1.5572 0.00325 . 1 . . . . . 31 ALA HB1 . 26605 1 59 . 1 1 31 31 ALA HB3 H 1 1.5572 0.00325 . 1 . . . . . 31 ALA HB1 . 26605 1 60 . 1 1 31 31 ALA CB C 13 19.1619 0.000176 . 1 . . . . . 31 ALA CB . 26605 1 61 . 1 1 38 38 ALA HB1 H 1 1.1698 0.00325 . 1 . . . . . 38 ALA HB1 . 26605 1 62 . 1 1 38 38 ALA HB2 H 1 1.1698 0.00325 . 1 . . . . . 38 ALA HB1 . 26605 1 63 . 1 1 38 38 ALA HB3 H 1 1.1698 0.00325 . 1 . . . . . 38 ALA HB1 . 26605 1 64 . 1 1 38 38 ALA CB C 13 18.4552 0.000176 . 1 . . . . . 38 ALA CB . 26605 1 65 . 1 1 44 44 ILE HG21 H 1 0.1490 0.00325 . 1 . . . . . 44 ILE HG21 . 26605 1 66 . 1 1 44 44 ILE HG22 H 1 0.1490 0.00325 . 1 . . . . . 44 ILE HG21 . 26605 1 67 . 1 1 44 44 ILE HG23 H 1 0.1490 0.00325 . 1 . . . . . 44 ILE HG21 . 26605 1 68 . 1 1 44 44 ILE HD11 H 1 0.6370 0.00325 . 1 . . . . . 44 ILE HD11 . 26605 1 69 . 1 1 44 44 ILE HD12 H 1 0.6370 0.00325 . 1 . . . . . 44 ILE HD11 . 26605 1 70 . 1 1 44 44 ILE HD13 H 1 0.6370 0.00325 . 1 . . . . . 44 ILE HD11 . 26605 1 71 . 1 1 44 44 ILE CG2 C 13 18.0232 0.000176 . 1 . . . . . 44 ILE CG2 . 26605 1 72 . 1 1 44 44 ILE CD1 C 13 11.4506 0.000176 . 1 . . . . . 44 ILE CD1 . 26605 1 73 . 1 1 46 46 ALA HB1 H 1 0.7306 0.00325 . 1 . . . . . 46 ALA HB1 . 26605 1 74 . 1 1 46 46 ALA HB2 H 1 0.7306 0.00325 . 1 . . . . . 46 ALA HB1 . 26605 1 75 . 1 1 46 46 ALA HB3 H 1 0.7306 0.00325 . 1 . . . . . 46 ALA HB1 . 26605 1 76 . 1 1 46 46 ALA CB C 13 16.5852 0.000176 . 1 . . . . . 46 ALA CB . 26605 1 77 . 1 1 50 50 LEU HD11 H 1 1.0725 0.00325 . 2 . . . . . 50 LEU HD11 . 26605 1 78 . 1 1 50 50 LEU HD12 H 1 1.0725 0.00325 . 2 . . . . . 50 LEU HD11 . 26605 1 79 . 1 1 50 50 LEU HD13 H 1 1.0725 0.00325 . 2 . . . . . 50 LEU HD11 . 26605 1 80 . 1 1 50 50 LEU HD21 H 1 1.2666 0.00325 . 2 . . . . . 50 LEU HD21 . 26605 1 81 . 1 1 50 50 LEU HD22 H 1 1.2666 0.00325 . 2 . . . . . 50 LEU HD21 . 26605 1 82 . 1 1 50 50 LEU HD23 H 1 1.2666 0.00325 . 2 . . . . . 50 LEU HD21 . 26605 1 83 . 1 1 50 50 LEU CD1 C 13 25.3379 0.000176 . 2 . . . . . 50 LEU CD1 . 26605 1 84 . 1 1 50 50 LEU CD2 C 13 21.8451 0.000176 . 2 . . . . . 50 LEU CD2 . 26605 1 85 . 1 1 55 55 THR HG21 H 1 1.1796 0.00325 . 1 . . . . . 55 THR HG1 . 26605 1 86 . 1 1 55 55 THR HG22 H 1 1.1796 0.00325 . 1 . . . . . 55 THR HG1 . 26605 1 87 . 1 1 55 55 THR HG23 H 1 1.1796 0.00325 . 1 . . . . . 55 THR HG1 . 26605 1 88 . 1 1 55 55 THR CG2 C 13 22.0351 0.000176 . 1 . . . . . 55 THR CG2 . 26605 1 89 . 1 1 61 61 LEU HD11 H 1 -0.2358 0.00325 . 2 . . . . . 61 LEU HD11 . 26605 1 90 . 1 1 61 61 LEU HD12 H 1 -0.2358 0.00325 . 2 . . . . . 61 LEU HD11 . 26605 1 91 . 1 1 61 61 LEU HD13 H 1 -0.2358 0.00325 . 2 . . . . . 61 LEU HD11 . 26605 1 92 . 1 1 61 61 LEU HD21 H 1 0.4231 0.00325 . 2 . . . . . 61 LEU HD21 . 26605 1 93 . 1 1 61 61 LEU HD22 H 1 0.4231 0.00325 . 2 . . . . . 61 LEU HD21 . 26605 1 94 . 1 1 61 61 LEU HD23 H 1 0.4231 0.00325 . 2 . . . . . 61 LEU HD21 . 26605 1 95 . 1 1 61 61 LEU CD1 C 13 22.7327 0.000176 . 2 . . . . . 61 LEU CD1 . 26605 1 96 . 1 1 61 61 LEU CD2 C 13 25.2895 0.000176 . 2 . . . . . 61 LEU CD2 . 26605 1 97 . 1 1 66 66 ILE HG21 H 1 0.7220 0.00325 . 1 . . . . . 66 ILE HG21 . 26605 1 98 . 1 1 66 66 ILE HG22 H 1 0.7220 0.00325 . 1 . . . . . 66 ILE HG21 . 26605 1 99 . 1 1 66 66 ILE HG23 H 1 0.7220 0.00325 . 1 . . . . . 66 ILE HG21 . 26605 1 100 . 1 1 66 66 ILE HD11 H 1 0.9240 0.00325 . 1 . . . . . 66 ILE HD11 . 26605 1 101 . 1 1 66 66 ILE HD12 H 1 0.9240 0.00325 . 1 . . . . . 66 ILE HD11 . 26605 1 102 . 1 1 66 66 ILE HD13 H 1 0.9240 0.00325 . 1 . . . . . 66 ILE HD11 . 26605 1 103 . 1 1 66 66 ILE CG2 C 13 18.1733 0.000176 . 1 . . . . . 66 ILE CG2 . 26605 1 104 . 1 1 66 66 ILE CD1 C 13 13.8642 0.000176 . 1 . . . . . 66 ILE CD1 . 26605 1 105 . 1 1 69 69 ILE HG21 H 1 0.9736 0.00325 . 1 . . . . . 69 ILE HG21 . 26605 1 106 . 1 1 69 69 ILE HG22 H 1 0.9736 0.00325 . 1 . . . . . 69 ILE HG21 . 26605 1 107 . 1 1 69 69 ILE HG23 H 1 0.9736 0.00325 . 1 . . . . . 69 ILE HG21 . 26605 1 108 . 1 1 69 69 ILE HD11 H 1 0.6802 0.00325 . 1 . . . . . 69 ILE HD11 . 26605 1 109 . 1 1 69 69 ILE HD12 H 1 0.6802 0.00325 . 1 . . . . . 69 ILE HD11 . 26605 1 110 . 1 1 69 69 ILE HD13 H 1 0.6802 0.00325 . 1 . . . . . 69 ILE HD11 . 26605 1 111 . 1 1 69 69 ILE CG2 C 13 19.3616 0.000176 . 1 . . . . . 69 ILE CG2 . 26605 1 112 . 1 1 69 69 ILE CD1 C 13 13.2269 0.000176 . 1 . . . . . 69 ILE CD1 . 26605 1 113 . 1 1 70 70 VAL HG11 H 1 0.3811 0.00325 . 2 . . . . . 70 VAL HG11 . 26605 1 114 . 1 1 70 70 VAL HG12 H 1 0.3811 0.00325 . 2 . . . . . 70 VAL HG11 . 26605 1 115 . 1 1 70 70 VAL HG13 H 1 0.3811 0.00325 . 2 . . . . . 70 VAL HG11 . 26605 1 116 . 1 1 70 70 VAL HG21 H 1 0.4254 0.00325 . 2 . . . . . 70 VAL HG21 . 26605 1 117 . 1 1 70 70 VAL HG22 H 1 0.4254 0.00325 . 2 . . . . . 70 VAL HG21 . 26605 1 118 . 1 1 70 70 VAL HG23 H 1 0.4254 0.00325 . 2 . . . . . 70 VAL HG21 . 26605 1 119 . 1 1 70 70 VAL CG1 C 13 20.6820 0.000176 . 2 . . . . . 70 VAL CG1 . 26605 1 120 . 1 1 70 70 VAL CG2 C 13 22.5341 0.000176 . 2 . . . . . 70 VAL CG2 . 26605 1 stop_ save_