################################### # 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 30734 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 TROSY' . . . 30734 1 2 '2D 1H-15N HSQC' . . . 30734 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 . 3 . 2 5 5 LYS H H 1 8.9747 . . 1 . . . . B 5 LYS H . 30734 1 2 . 3 . 2 5 5 LYS N N 15 123.6044 . . 1 . . . . B 5 LYS N . 30734 1 3 . 3 . 2 6 6 LEU HD11 H 1 0.7630 . . 2 . . . . B 6 LEU HD11 . 30734 1 4 . 3 . 2 6 6 LEU HD12 H 1 0.7630 . . 2 . . . . B 6 LEU HD12 . 30734 1 5 . 3 . 2 6 6 LEU HD13 H 1 0.7630 . . 2 . . . . B 6 LEU HD13 . 30734 1 6 . 3 . 2 6 6 LEU CD1 C 13 23.6615 . . 2 . . . . B 6 LEU CD1 . 30734 1 7 . 3 . 2 8 8 VAL HG21 H 1 0.7528 . . 2 . . . . B 8 VAL HG21 . 30734 1 8 . 3 . 2 8 8 VAL HG22 H 1 0.7528 . . 2 . . . . B 8 VAL HG22 . 30734 1 9 . 3 . 2 8 8 VAL HG23 H 1 0.7528 . . 2 . . . . B 8 VAL HG23 . 30734 1 10 . 3 . 2 8 8 VAL CG1 C 13 17.2218 . . 2 . . . . B 8 VAL CG1 . 30734 1 11 . 3 . 2 14 14 VAL HG21 H 1 0.9725 . . 2 . . . . B 14 VAL HG21 . 30734 1 12 . 3 . 2 14 14 VAL HG22 H 1 0.9725 . . 2 . . . . B 14 VAL HG22 . 30734 1 13 . 3 . 2 14 14 VAL HG23 H 1 0.9725 . . 2 . . . . B 14 VAL HG23 . 30734 1 14 . 3 . 2 14 14 VAL CG1 C 13 19.0261 . . 2 . . . . B 14 VAL CG1 . 30734 1 15 . 3 . 2 19 19 LEU HD11 H 1 0.4104 . . 2 . . . . B 19 LEU HD11 . 30734 1 16 . 3 . 2 19 19 LEU HD12 H 1 0.4104 . . 2 . . . . B 19 LEU HD12 . 30734 1 17 . 3 . 2 19 19 LEU HD13 H 1 0.4104 . . 2 . . . . B 19 LEU HD13 . 30734 1 18 . 3 . 2 19 19 LEU HD21 H 1 0.5804 . . 2 . . . . B 19 LEU HD21 . 30734 1 19 . 3 . 2 19 19 LEU HD22 H 1 0.5804 . . 2 . . . . B 19 LEU HD22 . 30734 1 20 . 3 . 2 19 19 LEU HD23 H 1 0.5804 . . 2 . . . . B 19 LEU HD23 . 30734 1 21 . 3 . 2 19 19 LEU CD1 C 13 23.6342 . . 2 . . . . B 19 LEU CD1 . 30734 1 22 . 3 . 2 19 19 LEU CD2 C 13 22.3790 . . 2 . . . . B 19 LEU CD2 . 30734 1 23 . 3 . 2 21 21 ILE HD11 H 1 0.4182 . . 1 . . . . B 21 ILE HD11 . 30734 1 24 . 3 . 2 21 21 ILE HD12 H 1 0.4182 . . 1 . . . . B 21 ILE HD12 . 30734 1 25 . 3 . 2 21 21 ILE HD13 H 1 0.4182 . . 1 . . . . B 21 ILE HD13 . 30734 1 26 . 3 . 2 21 21 ILE CD1 C 13 8.2851 . . 1 . . . . B 21 ILE CD1 . 30734 1 27 . 3 . 2 23 23 LEU HD11 H 1 -0.4770 . . 2 . . . . B 23 LEU HD11 . 30734 1 28 . 3 . 2 23 23 LEU HD12 H 1 -0.4770 . . 2 . . . . B 23 LEU HD12 . 30734 1 29 . 3 . 2 23 23 LEU HD13 H 1 -0.4770 . . 2 . . . . B 23 LEU HD13 . 30734 1 30 . 3 . 2 23 23 LEU CD1 C 13 21.1380 . . 2 . . . . B 23 LEU CD1 . 30734 1 31 . 3 . 2 24 24 ILE HD11 H 1 0.2691 . . 1 . . . . B 24 ILE HD11 . 30734 1 32 . 3 . 2 24 24 ILE HD12 H 1 0.2691 . . 1 . . . . B 24 ILE HD12 . 30734 1 33 . 3 . 2 24 24 ILE HD13 H 1 0.2691 . . 1 . . . . B 24 ILE HD13 . 30734 1 34 . 3 . 2 24 24 ILE CD1 C 13 7.8107 . . 1 . . . . B 24 ILE CD1 . 30734 1 35 . 3 . 2 36 36 ILE HD11 H 1 0.5397 . . 1 . . . . B 36 ILE HD11 . 30734 1 36 . 3 . 2 36 36 ILE HD12 H 1 0.5397 . . 1 . . . . B 36 ILE HD12 . 30734 1 37 . 3 . 2 36 36 ILE HD13 H 1 0.5397 . . 1 . . . . B 36 ILE HD13 . 30734 1 38 . 3 . 2 36 36 ILE CD1 C 13 9.9441 . . 1 . . . . B 36 ILE CD1 . 30734 1 39 . 3 . 2 42 42 LYS H H 1 8.5522 . . 1 . . . . B 42 LYS H . 30734 1 40 . 3 . 2 42 42 LYS N N 15 122.7551 . . 1 . . . . B 42 LYS N . 30734 1 41 . 3 . 2 44 44 VAL HG11 H 1 0.5353 . . 2 . . . . B 44 VAL HG11 . 30734 1 42 . 3 . 2 44 44 VAL HG12 H 1 0.5353 . . 2 . . . . B 44 VAL HG12 . 30734 1 43 . 3 . 2 44 44 VAL HG13 H 1 0.5353 . . 2 . . . . B 44 VAL HG13 . 30734 1 44 . 3 . 2 44 44 VAL CG1 C 13 16.9621 . . 2 . . . . B 44 VAL CG1 . 30734 1 45 . 3 . 2 45 45 VAL HG11 H 1 0.4379 . . 2 . . . . B 45 VAL HG11 . 30734 1 46 . 3 . 2 45 45 VAL HG12 H 1 0.4379 . . 2 . . . . B 45 VAL HG12 . 30734 1 47 . 3 . 2 45 45 VAL HG13 H 1 0.4379 . . 2 . . . . B 45 VAL HG13 . 30734 1 48 . 3 . 2 45 45 VAL CG1 C 13 17.7963 . . 2 . . . . B 45 VAL CG1 . 30734 1 49 . 3 . 2 46 46 ILE HD11 H 1 0.2525 . . 1 . . . . B 46 ILE HD11 . 30734 1 50 . 3 . 2 46 46 ILE HD12 H 1 0.2525 . . 1 . . . . B 46 ILE HD12 . 30734 1 51 . 3 . 2 46 46 ILE HD13 H 1 0.2525 . . 1 . . . . B 46 ILE HD13 . 30734 1 52 . 3 . 2 46 46 ILE CD1 C 13 12.2953 . . 1 . . . . B 46 ILE CD1 . 30734 1 53 . 3 . 2 55 55 ILE HD11 H 1 0.3369 . . 1 . . . . B 55 ILE HD11 . 30734 1 54 . 3 . 2 55 55 ILE HD12 H 1 0.3369 . . 1 . . . . B 55 ILE HD12 . 30734 1 55 . 3 . 2 55 55 ILE HD13 H 1 0.3369 . . 1 . . . . B 55 ILE HD13 . 30734 1 56 . 3 . 2 55 55 ILE CD1 C 13 12.2715 . . 1 . . . . B 55 ILE CD1 . 30734 1 57 . 3 . 2 56 56 LEU HD11 H 1 0.5372 . . 2 . . . . B 56 LEU HD11 . 30734 1 58 . 3 . 2 56 56 LEU HD12 H 1 0.5372 . . 2 . . . . B 56 LEU HD12 . 30734 1 59 . 3 . 2 56 56 LEU HD13 H 1 0.5372 . . 2 . . . . B 56 LEU HD13 . 30734 1 60 . 3 . 2 56 56 LEU CD1 C 13 23.5842 . . 2 . . . . B 56 LEU CD1 . 30734 1 61 . 3 . 2 79 79 LEU HD11 H 1 -0.1312 . . 2 . . . . B 79 LEU HD11 . 30734 1 62 . 3 . 2 79 79 LEU HD12 H 1 -0.1312 . . 2 . . . . B 79 LEU HD12 . 30734 1 63 . 3 . 2 79 79 LEU HD13 H 1 -0.1312 . . 2 . . . . B 79 LEU HD13 . 30734 1 64 . 3 . 2 79 79 LEU HD21 H 1 -0.0150 . . 2 . . . . B 79 LEU HD21 . 30734 1 65 . 3 . 2 79 79 LEU HD22 H 1 -0.0150 . . 2 . . . . B 79 LEU HD22 . 30734 1 66 . 3 . 2 79 79 LEU HD23 H 1 -0.0150 . . 2 . . . . B 79 LEU HD23 . 30734 1 67 . 3 . 2 79 79 LEU CD1 C 13 21.7667 . . 2 . . . . B 79 LEU CD1 . 30734 1 68 . 3 . 2 79 79 LEU CD2 C 13 22.4394 . . 2 . . . . B 79 LEU CD2 . 30734 1 69 . 3 . 2 81 81 VAL HG21 H 1 0.4663 . . 2 . . . . B 81 VAL HG21 . 30734 1 70 . 3 . 2 81 81 VAL HG22 H 1 0.4663 . . 2 . . . . B 81 VAL HG22 . 30734 1 71 . 3 . 2 81 81 VAL HG23 H 1 0.4663 . . 2 . . . . B 81 VAL HG23 . 30734 1 72 . 3 . 2 81 81 VAL CG2 C 13 18.7160 . . 2 . . . . B 81 VAL CG2 . 30734 1 73 . 3 . 2 84 84 ILE HD11 H 1 0.5865 . . 1 . . . . B 84 ILE HD11 . 30734 1 74 . 3 . 2 84 84 ILE HD12 H 1 0.5865 . . 1 . . . . B 84 ILE HD12 . 30734 1 75 . 3 . 2 84 84 ILE HD13 H 1 0.5865 . . 1 . . . . B 84 ILE HD13 . 30734 1 76 . 3 . 2 84 84 ILE CD1 C 13 12.3923 . . 1 . . . . B 84 ILE CD1 . 30734 1 77 . 3 . 2 93 93 ILE HD11 H 1 0.6063 . . 1 . . . . B 93 ILE HD11 . 30734 1 78 . 3 . 2 93 93 ILE HD12 H 1 0.6063 . . 1 . . . . B 93 ILE HD12 . 30734 1 79 . 3 . 2 93 93 ILE HD13 H 1 0.6063 . . 1 . . . . B 93 ILE HD13 . 30734 1 80 . 3 . 2 93 93 ILE CD1 C 13 6.3596 . . 1 . . . . B 93 ILE CD1 . 30734 1 81 . 3 . 2 100 100 ILE HD11 H 1 0.0964 . . 1 . . . . B 100 ILE HD11 . 30734 1 82 . 3 . 2 100 100 ILE HD12 H 1 0.0964 . . 1 . . . . B 100 ILE HD12 . 30734 1 83 . 3 . 2 100 100 ILE HD13 H 1 0.0964 . . 1 . . . . B 100 ILE HD13 . 30734 1 84 . 3 . 2 100 100 ILE CD1 C 13 12.2224 . . 1 . . . . B 100 ILE CD1 . 30734 1 85 . 3 . 2 101 101 LYS H H 1 7.6228 . . 1 . . . . B 101 LYS H . 30734 1 86 . 3 . 2 101 101 LYS N N 15 116.3340 . . 1 . . . . B 101 LYS N . 30734 1 87 . 3 . 2 103 103 VAL HG11 H 1 0.8243 . . 2 . . . . B 103 VAL HG11 . 30734 1 88 . 3 . 2 103 103 VAL HG12 H 1 0.8243 . . 2 . . . . B 103 VAL HG12 . 30734 1 89 . 3 . 2 103 103 VAL HG13 H 1 0.8243 . . 2 . . . . B 103 VAL HG13 . 30734 1 90 . 3 . 2 103 103 VAL CG1 C 13 20.2974 . . 2 . . . . B 103 VAL CG1 . 30734 1 91 . 3 . 2 104 104 LYS H H 1 8.0352 . . 1 . . . . B 104 LYS H . 30734 1 92 . 3 . 2 104 104 LYS N N 15 115.6449 . . 1 . . . . B 104 LYS N . 30734 1 93 . 3 . 2 112 112 VAL HG11 H 1 0.5953 . . 2 . . . . B 112 VAL HG11 . 30734 1 94 . 3 . 2 112 112 VAL HG12 H 1 0.5953 . . 2 . . . . B 112 VAL HG12 . 30734 1 95 . 3 . 2 112 112 VAL HG13 H 1 0.5953 . . 2 . . . . B 112 VAL HG13 . 30734 1 96 . 3 . 2 112 112 VAL CG1 C 13 19.9377 . . 2 . . . . B 112 VAL CG1 . 30734 1 97 . 3 . 2 113 113 LEU HD11 H 1 0.8748 . . 2 . . . . B 113 LEU HD11 . 30734 1 98 . 3 . 2 113 113 LEU HD12 H 1 0.8748 . . 2 . . . . B 113 LEU HD12 . 30734 1 99 . 3 . 2 113 113 LEU HD13 H 1 0.8748 . . 2 . . . . B 113 LEU HD13 . 30734 1 100 . 3 . 2 113 113 LEU CD1 C 13 24.3689 . . 2 . . . . B 113 LEU CD1 . 30734 1 101 . 3 . 2 120 120 LEU HD11 H 1 0.6958 . . 2 . . . . B 120 LEU HD11 . 30734 1 102 . 3 . 2 120 120 LEU HD12 H 1 0.6958 . . 2 . . . . B 120 LEU HD12 . 30734 1 103 . 3 . 2 120 120 LEU HD13 H 1 0.6958 . . 2 . . . . B 120 LEU HD13 . 30734 1 104 . 3 . 2 120 120 LEU CD1 C 13 24.1877 . . 2 . . . . B 120 LEU CD1 . 30734 1 105 . 3 . 2 125 125 VAL HG11 H 1 -0.3248 . . 2 . . . . B 125 VAL HG11 . 30734 1 106 . 3 . 2 125 125 VAL HG12 H 1 -0.3248 . . 2 . . . . B 125 VAL HG12 . 30734 1 107 . 3 . 2 125 125 VAL HG13 H 1 -0.3248 . . 2 . . . . B 125 VAL HG13 . 30734 1 108 . 3 . 2 125 125 VAL CG1 C 13 16.1960 . . 2 . . . . B 125 VAL CG1 . 30734 1 109 . 3 . 2 128 128 LYS H H 1 8.3074 . . 1 . . . . B 128 LYS H . 30734 1 110 . 3 . 2 128 128 LYS N N 15 120.2791 . . 1 . . . . B 128 LYS N . 30734 1 111 . 3 . 2 133 133 LEU HD11 H 1 0.2014 . . 2 . . . . B 133 LEU HD11 . 30734 1 112 . 3 . 2 133 133 LEU HD12 H 1 0.2014 . . 2 . . . . B 133 LEU HD12 . 30734 1 113 . 3 . 2 133 133 LEU HD13 H 1 0.2014 . . 2 . . . . B 133 LEU HD13 . 30734 1 114 . 3 . 2 133 133 LEU CD1 C 13 22.9315 . . 2 . . . . B 133 LEU CD1 . 30734 1 115 . 3 . 2 139 139 ILE HD11 H 1 0.7118 . . 1 . . . . B 139 ILE HD11 . 30734 1 116 . 3 . 2 139 139 ILE HD12 H 1 0.7118 . . 1 . . . . B 139 ILE HD12 . 30734 1 117 . 3 . 2 139 139 ILE HD13 H 1 0.7118 . . 1 . . . . B 139 ILE HD13 . 30734 1 118 . 3 . 2 139 139 ILE CD1 C 13 12.4581 . . 1 . . . . B 139 ILE CD1 . 30734 1 119 . 3 . 2 142 142 ILE HD11 H 1 0.5035 . . 1 . . . . B 142 ILE HD11 . 30734 1 120 . 3 . 2 142 142 ILE HD12 H 1 0.5035 . . 1 . . . . B 142 ILE HD12 . 30734 1 121 . 3 . 2 142 142 ILE HD13 H 1 0.5035 . . 1 . . . . B 142 ILE HD13 . 30734 1 122 . 3 . 2 142 142 ILE CD1 C 13 10.8758 . . 1 . . . . B 142 ILE CD1 . 30734 1 123 . 3 . 2 147 147 LYS H H 1 6.7600 . . 1 . . . . B 147 LYS H . 30734 1 124 . 3 . 2 147 147 LYS N N 15 116.0120 . . 1 . . . . B 147 LYS N . 30734 1 125 . 3 . 2 159 159 LEU HD11 H 1 0.5100 . . 2 . . . . B 159 LEU HD11 . 30734 1 126 . 3 . 2 159 159 LEU HD12 H 1 0.5100 . . 2 . . . . B 159 LEU HD12 . 30734 1 127 . 3 . 2 159 159 LEU HD13 H 1 0.5100 . . 2 . . . . B 159 LEU HD13 . 30734 1 128 . 3 . 2 159 159 LEU CD1 C 13 24.3414 . . 2 . . . . B 159 LEU CD1 . 30734 1 129 . 3 . 2 160 160 VAL HG11 H 1 -0.2062 . . 2 . . . . B 160 VAL HG11 . 30734 1 130 . 3 . 2 160 160 VAL HG12 H 1 -0.2062 . . 2 . . . . B 160 VAL HG12 . 30734 1 131 . 3 . 2 160 160 VAL HG13 H 1 -0.2062 . . 2 . . . . B 160 VAL HG13 . 30734 1 132 . 3 . 2 160 160 VAL CG1 C 13 16.3508 . . 2 . . . . B 160 VAL CG1 . 30734 1 133 . 3 . 2 163 163 ILE HD11 H 1 0.5261 . . 1 . . . . B 163 ILE HD11 . 30734 1 134 . 3 . 2 163 163 ILE HD12 H 1 0.5261 . . 1 . . . . B 163 ILE HD12 . 30734 1 135 . 3 . 2 163 163 ILE HD13 H 1 0.5261 . . 1 . . . . B 163 ILE HD13 . 30734 1 136 . 3 . 2 163 163 ILE CD1 C 13 12.7591 . . 1 . . . . B 163 ILE CD1 . 30734 1 137 . 3 . 2 165 165 LYS H H 1 7.8587 . . 1 . . . . B 165 LYS H . 30734 1 138 . 3 . 2 165 165 LYS N N 15 118.2390 . . 1 . . . . B 165 LYS N . 30734 1 139 . 3 . 2 167 167 LYS H H 1 8.5978 . . 1 . . . . B 167 LYS H . 30734 1 140 . 3 . 2 167 167 LYS N N 15 118.9470 . . 1 . . . . B 167 LYS N . 30734 1 141 . 3 . 2 169 169 LYS H H 1 7.6975 . . 1 . . . . B 169 LYS H . 30734 1 142 . 3 . 2 169 169 LYS N N 15 120.4601 . . 1 . . . . B 169 LYS N . 30734 1 143 . 3 . 2 172 172 LYS H H 1 7.8817 . . 1 . . . . B 172 LYS H . 30734 1 144 . 3 . 2 172 172 LYS N N 15 122.2147 . . 1 . . . . B 172 LYS N . 30734 1 145 . 3 . 2 175 175 LYS H H 1 7.9412 . . 1 . . . . B 175 LYS H . 30734 1 146 . 3 . 2 175 175 LYS N N 15 120.2500 . . 1 . . . . B 175 LYS N . 30734 1 147 . 3 . 2 176 176 LYS H H 1 8.0111 . . 1 . . . . B 176 LYS H . 30734 1 148 . 3 . 2 176 176 LYS N N 15 121.4397 . . 1 . . . . B 176 LYS N . 30734 1 149 . 3 . 2 177 177 LYS H H 1 8.1301 . . 1 . . . . B 177 LYS H . 30734 1 150 . 3 . 2 177 177 LYS N N 15 122.6082 . . 1 . . . . B 177 LYS N . 30734 1 151 . 3 . 2 178 178 LYS H H 1 8.2050 . . 1 . . . . B 178 LYS H . 30734 1 152 . 3 . 2 178 178 LYS N N 15 123.3088 . . 1 . . . . B 178 LYS N . 30734 1 153 . 3 . 2 179 179 LYS H H 1 8.2700 . . 1 . . . . B 179 LYS H . 30734 1 154 . 3 . 2 179 179 LYS N N 15 123.7698 . . 1 . . . . B 179 LYS N . 30734 1 stop_ save_