################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51099 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Human Beta-2 microglobulin with HLA-B*44:05/6mer' _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 $chem_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' . . . 51099 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51099 1 2 $software_2 . . 51099 1 3 $software_3 . . 51099 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 . 2 . 2 2 2 ILE HD11 H 1 0.746 . . 1 . . . . . 1 I QD1 . 51099 1 2 . 2 . 2 2 2 ILE HD12 H 1 0.746 . . 1 . . . . . 1 I QD1 . 51099 1 3 . 2 . 2 2 2 ILE HD13 H 1 0.746 . . 1 . . . . . 1 I QD1 . 51099 1 4 . 2 . 2 2 2 ILE CD1 C 13 11.989 . . 1 . . . . . 1 I CD1 . 51099 1 5 . 2 . 2 8 8 ILE HD11 H 1 0.674 . . 1 . . . . . 7 I QD1 . 51099 1 6 . 2 . 2 8 8 ILE HD12 H 1 0.674 . . 1 . . . . . 7 I QD1 . 51099 1 7 . 2 . 2 8 8 ILE HD13 H 1 0.674 . . 1 . . . . . 7 I QD1 . 51099 1 8 . 2 . 2 8 8 ILE CD1 C 13 15.046 . . 1 . . . . . 7 I CD1 . 51099 1 9 . 2 . 2 10 10 VAL HG11 H 1 0.973 . . 2 . . . . . 9 V QG1 . 51099 1 10 . 2 . 2 10 10 VAL HG12 H 1 0.973 . . 2 . . . . . 9 V QG1 . 51099 1 11 . 2 . 2 10 10 VAL HG13 H 1 0.973 . . 2 . . . . . 9 V QG1 . 51099 1 12 . 2 . 2 10 10 VAL HG21 H 1 0.988 . . 2 . . . . . 9 V QG2 . 51099 1 13 . 2 . 2 10 10 VAL HG22 H 1 0.988 . . 2 . . . . . 9 V QG2 . 51099 1 14 . 2 . 2 10 10 VAL HG23 H 1 0.988 . . 2 . . . . . 9 V QG2 . 51099 1 15 . 2 . 2 10 10 VAL CG1 C 13 20.485 . . 2 . . . . . 9 V CG1 . 51099 1 16 . 2 . 2 10 10 VAL CG2 C 13 23.827 . . 2 . . . . . 9 V CG2 . 51099 1 17 . 2 . 2 24 24 LEU HD11 H 1 -0.029 . . 2 . . . . . 23 L QD1 . 51099 1 18 . 2 . 2 24 24 LEU HD12 H 1 -0.029 . . 2 . . . . . 23 L QD1 . 51099 1 19 . 2 . 2 24 24 LEU HD13 H 1 -0.029 . . 2 . . . . . 23 L QD1 . 51099 1 20 . 2 . 2 24 24 LEU HD21 H 1 -0.690 . . 2 . . . . . 23 L QD2 . 51099 1 21 . 2 . 2 24 24 LEU HD22 H 1 -0.690 . . 2 . . . . . 23 L QD2 . 51099 1 22 . 2 . 2 24 24 LEU HD23 H 1 -0.690 . . 2 . . . . . 23 L QD2 . 51099 1 23 . 2 . 2 24 24 LEU CD1 C 13 26.111 . . 2 . . . . . 23 L CD1 . 51099 1 24 . 2 . 2 24 24 LEU CD2 C 13 20.316 . . 2 . . . . . 23 L CD2 . 51099 1 25 . 2 . 2 28 28 VAL HG11 H 1 0.981 . . 2 . . . . . 27 V QG1 . 51099 1 26 . 2 . 2 28 28 VAL HG12 H 1 0.981 . . 2 . . . . . 27 V QG1 . 51099 1 27 . 2 . 2 28 28 VAL HG13 H 1 0.981 . . 2 . . . . . 27 V QG1 . 51099 1 28 . 2 . 2 28 28 VAL HG21 H 1 0.740 . . 2 . . . . . 27 V QG2 . 51099 1 29 . 2 . 2 28 28 VAL HG22 H 1 0.740 . . 2 . . . . . 27 V QG2 . 51099 1 30 . 2 . 2 28 28 VAL HG23 H 1 0.740 . . 2 . . . . . 27 V QG2 . 51099 1 31 . 2 . 2 28 28 VAL CG1 C 13 21.000 . . 2 . . . . . 27 V CG1 . 51099 1 32 . 2 . 2 28 28 VAL CG2 C 13 23.552 . . 2 . . . . . 27 V CG2 . 51099 1 33 . 2 . 2 36 36 ILE HD11 H 1 -0.531 . . 1 . . . . . 35 I QD1 . 51099 1 34 . 2 . 2 36 36 ILE HD12 H 1 -0.531 . . 1 . . . . . 35 I QD1 . 51099 1 35 . 2 . 2 36 36 ILE HD13 H 1 -0.531 . . 1 . . . . . 35 I QD1 . 51099 1 36 . 2 . 2 36 36 ILE CD1 C 13 12.784 . . 1 . . . . . 35 I CD1 . 51099 1 37 . 2 . 2 38 38 VAL HG11 H 1 0.188 . . 2 . . . . . 37 V QG1 . 51099 1 38 . 2 . 2 38 38 VAL HG12 H 1 0.188 . . 2 . . . . . 37 V QG1 . 51099 1 39 . 2 . 2 38 38 VAL HG13 H 1 0.188 . . 2 . . . . . 37 V QG1 . 51099 1 40 . 2 . 2 38 38 VAL HG21 H 1 0.382 . . 2 . . . . . 37 V QG2 . 51099 1 41 . 2 . 2 38 38 VAL HG22 H 1 0.382 . . 2 . . . . . 37 V QG2 . 51099 1 42 . 2 . 2 38 38 VAL HG23 H 1 0.382 . . 2 . . . . . 37 V QG2 . 51099 1 43 . 2 . 2 38 38 VAL CG1 C 13 21.557 . . 2 . . . . . 37 V CG1 . 51099 1 44 . 2 . 2 38 38 VAL CG2 C 13 21.853 . . 2 . . . . . 37 V CG2 . 51099 1 45 . 2 . 2 40 40 LEU HD21 H 1 0.700 . . 2 . . . . . 39 L QD2 . 51099 1 46 . 2 . 2 40 40 LEU HD22 H 1 0.700 . . 2 . . . . . 39 L QD2 . 51099 1 47 . 2 . 2 40 40 LEU HD23 H 1 0.700 . . 2 . . . . . 39 L QD2 . 51099 1 48 . 2 . 2 40 40 LEU CD2 C 13 26.038 . . 2 . . . . . 39 L CD2 . 51099 1 49 . 2 . 2 41 41 LEU HD11 H 1 0.569 . . 2 . . . . . 40 L QD1 . 51099 1 50 . 2 . 2 41 41 LEU HD12 H 1 0.569 . . 2 . . . . . 40 L QD1 . 51099 1 51 . 2 . 2 41 41 LEU HD13 H 1 0.569 . . 2 . . . . . 40 L QD1 . 51099 1 52 . 2 . 2 41 41 LEU HD21 H 1 0.384 . . 2 . . . . . 40 L QD2 . 51099 1 53 . 2 . 2 41 41 LEU HD22 H 1 0.384 . . 2 . . . . . 40 L QD2 . 51099 1 54 . 2 . 2 41 41 LEU HD23 H 1 0.384 . . 2 . . . . . 40 L QD2 . 51099 1 55 . 2 . 2 41 41 LEU CD1 C 13 25.610 . . 2 . . . . . 40 L CD1 . 51099 1 56 . 2 . 2 41 41 LEU CD2 C 13 22.469 . . 2 . . . . . 40 L CD2 . 51099 1 57 . 2 . 2 47 47 ILE HD11 H 1 0.816 . . 1 . . . . . 46 I QD1 . 51099 1 58 . 2 . 2 47 47 ILE HD12 H 1 0.816 . . 1 . . . . . 46 I QD1 . 51099 1 59 . 2 . 2 47 47 ILE HD13 H 1 0.816 . . 1 . . . . . 46 I QD1 . 51099 1 60 . 2 . 2 47 47 ILE CD1 C 13 13.643 . . 1 . . . . . 46 I CD1 . 51099 1 61 . 2 . 2 50 50 VAL HG21 H 1 0.974 . . 2 . . . . . 49 V QG2 . 51099 1 62 . 2 . 2 50 50 VAL HG22 H 1 0.974 . . 2 . . . . . 49 V QG2 . 51099 1 63 . 2 . 2 50 50 VAL HG23 H 1 0.974 . . 2 . . . . . 49 V QG2 . 51099 1 64 . 2 . 2 50 50 VAL CG2 C 13 21.969 . . 2 . . . . . 49 V CG2 . 51099 1 65 . 2 . 2 55 55 LEU HD21 H 1 0.899 . . 2 . . . . . 54 L QD2 . 51099 1 66 . 2 . 2 55 55 LEU HD22 H 1 0.899 . . 2 . . . . . 54 L QD2 . 51099 1 67 . 2 . 2 55 55 LEU HD23 H 1 0.899 . . 2 . . . . . 54 L QD2 . 51099 1 68 . 2 . 2 55 55 LEU CD2 C 13 24.686 . . 2 . . . . . 54 L CD2 . 51099 1 69 . 2 . 2 65 65 LEU HD11 H 1 0.996 . . 2 . . . . . 64 L QD1 . 51099 1 70 . 2 . 2 65 65 LEU HD12 H 1 0.996 . . 2 . . . . . 64 L QD1 . 51099 1 71 . 2 . 2 65 65 LEU HD13 H 1 0.996 . . 2 . . . . . 64 L QD1 . 51099 1 72 . 2 . 2 65 65 LEU CD1 C 13 25.452 . . 2 . . . . . 64 L CD1 . 51099 1 73 . 2 . 2 83 83 VAL HG11 H 1 0.538 . . 2 . . . . . 82 V QG1 . 51099 1 74 . 2 . 2 83 83 VAL HG12 H 1 0.538 . . 2 . . . . . 82 V QG1 . 51099 1 75 . 2 . 2 83 83 VAL HG13 H 1 0.538 . . 2 . . . . . 82 V QG1 . 51099 1 76 . 2 . 2 83 83 VAL HG21 H 1 0.755 . . 2 . . . . . 82 V QG2 . 51099 1 77 . 2 . 2 83 83 VAL HG22 H 1 0.755 . . 2 . . . . . 82 V QG2 . 51099 1 78 . 2 . 2 83 83 VAL HG23 H 1 0.755 . . 2 . . . . . 82 V QG2 . 51099 1 79 . 2 . 2 83 83 VAL CG1 C 13 21.062 . . 2 . . . . . 82 V CG1 . 51099 1 80 . 2 . 2 83 83 VAL CG2 C 13 22.854 . . 2 . . . . . 82 V CG2 . 51099 1 81 . 2 . 2 86 86 VAL HG11 H 1 0.555 . . 2 . . . . . 85 V QG1 . 51099 1 82 . 2 . 2 86 86 VAL HG12 H 1 0.555 . . 2 . . . . . 85 V QG1 . 51099 1 83 . 2 . 2 86 86 VAL HG13 H 1 0.555 . . 2 . . . . . 85 V QG1 . 51099 1 84 . 2 . 2 86 86 VAL HG21 H 1 0.842 . . 2 . . . . . 85 V QG2 . 51099 1 85 . 2 . 2 86 86 VAL HG22 H 1 0.842 . . 2 . . . . . 85 V QG2 . 51099 1 86 . 2 . 2 86 86 VAL HG23 H 1 0.842 . . 2 . . . . . 85 V QG2 . 51099 1 87 . 2 . 2 86 86 VAL CG1 C 13 19.230 . . 2 . . . . . 85 V CG1 . 51099 1 88 . 2 . 2 86 86 VAL CG2 C 13 20.462 . . 2 . . . . . 85 V CG2 . 51099 1 89 . 2 . 2 88 88 LEU HD11 H 1 0.799 . . 2 . . . . . 87 L QD1 . 51099 1 90 . 2 . 2 88 88 LEU HD12 H 1 0.799 . . 2 . . . . . 87 L QD1 . 51099 1 91 . 2 . 2 88 88 LEU HD13 H 1 0.799 . . 2 . . . . . 87 L QD1 . 51099 1 92 . 2 . 2 88 88 LEU HD21 H 1 0.938 . . 2 . . . . . 87 L QD2 . 51099 1 93 . 2 . 2 88 88 LEU HD22 H 1 0.938 . . 2 . . . . . 87 L QD2 . 51099 1 94 . 2 . 2 88 88 LEU HD23 H 1 0.938 . . 2 . . . . . 87 L QD2 . 51099 1 95 . 2 . 2 88 88 LEU CD1 C 13 23.086 . . 2 . . . . . 87 L CD1 . 51099 1 96 . 2 . 2 88 88 LEU CD2 C 13 23.051 . . 2 . . . . . 87 L CD2 . 51099 1 97 . 2 . 2 93 93 ILE HD11 H 1 0.723 . . 1 . . . . . 92 I QD1 . 51099 1 98 . 2 . 2 93 93 ILE HD12 H 1 0.723 . . 1 . . . . . 92 I QD1 . 51099 1 99 . 2 . 2 93 93 ILE HD13 H 1 0.723 . . 1 . . . . . 92 I QD1 . 51099 1 100 . 2 . 2 93 93 ILE CD1 C 13 13.011 . . 1 . . . . . 92 I CD1 . 51099 1 101 . 2 . 2 94 94 VAL HG11 H 1 1.049 . . 2 . . . . . 93 V QG1 . 51099 1 102 . 2 . 2 94 94 VAL HG12 H 1 1.049 . . 2 . . . . . 93 V QG1 . 51099 1 103 . 2 . 2 94 94 VAL HG13 H 1 1.049 . . 2 . . . . . 93 V QG1 . 51099 1 104 . 2 . 2 94 94 VAL HG21 H 1 0.889 . . 2 . . . . . 93 V QG2 . 51099 1 105 . 2 . 2 94 94 VAL HG22 H 1 0.889 . . 2 . . . . . 93 V QG2 . 51099 1 106 . 2 . 2 94 94 VAL HG23 H 1 0.889 . . 2 . . . . . 93 V QG2 . 51099 1 107 . 2 . 2 94 94 VAL CG1 C 13 21.323 . . 2 . . . . . 93 V CG1 . 51099 1 108 . 2 . 2 94 94 VAL CG2 C 13 21.431 . . 2 . . . . . 93 V CG2 . 51099 1 stop_ save_