################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6886 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 6886 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 1 1 LYS HA H 1 4.098 0.05 . 9 . . . . 1 LYS HA . 6886 1 2 . 1 1 2 2 LYS H H 1 7.866 0.05 . 9 . . . . 2 LYS H . 6886 1 3 . 1 1 2 2 LYS HA H 1 4.190 0.05 . 9 . . . . 2 LYS HA . 6886 1 4 . 1 1 2 2 LYS HB2 H 1 2.063 0.03 . 2 . . . . 2 LYS HB2 . 6886 1 5 . 1 1 2 2 LYS HB3 H 1 1.967 0.03 . 2 . . . . 2 LYS HB3 . 6886 1 6 . 1 1 2 2 LYS HG2 H 1 1.637 0.03 . 2 . . . . 2 LYS HG2 . 6886 1 7 . 1 1 2 2 LYS HD2 H 1 1.879 0.03 . 2 . . . . 2 LYS HD2 . 6886 1 8 . 1 1 2 2 LYS HE2 H 1 3.028 0.03 . 2 . . . . 2 LYS HE2 . 6886 1 9 . 1 1 3 3 ALA H H 1 7.876 0.05 . 9 . . . . 3 ALA H . 6886 1 10 . 1 1 3 3 ALA HA H 1 4.202 0.05 . 9 . . . . 3 ALA HA . 6886 1 11 . 1 1 3 3 ALA HB1 H 1 1.595 0.02 . 1 . . . . 3 ALA HB . 6886 1 12 . 1 1 3 3 ALA HB2 H 1 1.595 0.02 . 1 . . . . 3 ALA HB . 6886 1 13 . 1 1 3 3 ALA HB3 H 1 1.595 0.02 . 1 . . . . 3 ALA HB . 6886 1 14 . 1 1 4 4 LEU H H 1 8.035 0.02 . 1 . . . . 4 LEU H . 6886 1 15 . 1 1 4 4 LEU HA H 1 4.100 0.02 . 1 . . . . 4 LEU HA . 6886 1 16 . 1 1 4 4 LEU HB2 H 1 2.057 0.03 . 2 . . . . 4 LEU HB2 . 6886 1 17 . 1 1 4 4 LEU HG H 1 1.955 0.02 . 1 . . . . 4 LEU HG . 6886 1 18 . 1 1 4 4 LEU HD11 H 1 0.963 0.03 . 2 . . . . 4 LEU HD1 . 6886 1 19 . 1 1 4 4 LEU HD12 H 1 0.963 0.03 . 2 . . . . 4 LEU HD1 . 6886 1 20 . 1 1 4 4 LEU HD13 H 1 0.963 0.03 . 2 . . . . 4 LEU HD1 . 6886 1 21 . 1 1 5 5 LEU H H 1 8.267 0.02 . 1 . . . . 5 LEU H . 6886 1 22 . 1 1 5 5 LEU HA H 1 4.148 0.02 . 1 . . . . 5 LEU HA . 6886 1 23 . 1 1 5 5 LEU HB2 H 1 1.949 0.03 . 2 . . . . 5 LEU HB2 . 6886 1 24 . 1 1 5 5 LEU HG H 1 1.583 0.04 . 4 . . . . 5 LEU HG . 6886 1 25 . 1 1 5 5 LEU HD11 H 1 0.966 0.03 . 2 . . . . 5 LEU HD1 . 6886 1 26 . 1 1 5 5 LEU HD12 H 1 0.966 0.03 . 2 . . . . 5 LEU HD1 . 6886 1 27 . 1 1 5 5 LEU HD13 H 1 0.966 0.03 . 2 . . . . 5 LEU HD1 . 6886 1 28 . 1 1 6 6 ALA H H 1 7.948 0.02 . 1 . . . . 6 ALA H . 6886 1 29 . 1 1 6 6 ALA HA H 1 4.175 0.02 . 1 . . . . 6 ALA HA . 6886 1 30 . 1 1 6 6 ALA HB1 H 1 1.580 0.02 . 1 . . . . 6 ALA HB . 6886 1 31 . 1 1 6 6 ALA HB2 H 1 1.580 0.02 . 1 . . . . 6 ALA HB . 6886 1 32 . 1 1 6 6 ALA HB3 H 1 1.580 0.02 . 1 . . . . 6 ALA HB . 6886 1 33 . 1 1 7 7 LEU H H 1 8.188 0.02 . 1 . . . . 7 LEU H . 6886 1 34 . 1 1 7 7 LEU HA H 1 4.077 0.02 . 1 . . . . 7 LEU HA . 6886 1 35 . 1 1 7 7 LEU HB2 H 1 1.911 0.02 . 1 . . . . 7 LEU HB2 . 6886 1 36 . 1 1 7 7 LEU HB3 H 1 1.752 0.02 . 1 . . . . 7 LEU HB3 . 6886 1 37 . 1 1 7 7 LEU HG H 1 1.582 0.02 . 1 . . . . 7 LEU HG . 6886 1 38 . 1 1 7 7 LEU HD11 H 1 0.953 0.03 . 2 . . . . 7 LEU HD1 . 6886 1 39 . 1 1 7 7 LEU HD12 H 1 0.953 0.03 . 2 . . . . 7 LEU HD1 . 6886 1 40 . 1 1 7 7 LEU HD13 H 1 0.953 0.03 . 2 . . . . 7 LEU HD1 . 6886 1 41 . 1 1 8 8 ALA H H 1 8.497 0.05 . 9 . . . . 8 ALA H . 6886 1 42 . 1 1 8 8 ALA HA H 1 4.119 0.05 . 9 . . . . 8 ALA HA . 6886 1 43 . 1 1 8 8 ALA HB1 H 1 1.582 0.02 . 1 . . . . 8 ALA HB . 6886 1 44 . 1 1 8 8 ALA HB2 H 1 1.582 0.02 . 1 . . . . 8 ALA HB . 6886 1 45 . 1 1 8 8 ALA HB3 H 1 1.582 0.02 . 1 . . . . 8 ALA HB . 6886 1 46 . 1 1 9 9 LEU H H 1 8.650 0.05 . 9 . . . . 9 LEU H . 6886 1 47 . 1 1 9 9 LEU HA H 1 4.401 0.02 . 1 . . . . 9 LEU HA . 6886 1 48 . 1 1 9 9 LEU HB2 H 1 1.949 0.02 . 1 . . . . 9 LEU HB2 . 6886 1 49 . 1 1 9 9 LEU HB3 H 1 1.885 0.02 . 1 . . . . 9 LEU HB3 . 6886 1 50 . 1 1 9 9 LEU HG H 1 1.823 0.02 . 1 . . . . 9 LEU HG . 6886 1 51 . 1 1 9 9 LEU HD11 H 1 1.033 0.02 . 1 . . . . 9 LEU HD1 . 6886 1 52 . 1 1 9 9 LEU HD12 H 1 1.033 0.02 . 1 . . . . 9 LEU HD1 . 6886 1 53 . 1 1 9 9 LEU HD13 H 1 1.033 0.02 . 1 . . . . 9 LEU HD1 . 6886 1 54 . 1 1 9 9 LEU HD21 H 1 0.986 0.02 . 1 . . . . 9 LEU HD2 . 6886 1 55 . 1 1 9 9 LEU HD22 H 1 0.986 0.02 . 1 . . . . 9 LEU HD2 . 6886 1 56 . 1 1 9 9 LEU HD23 H 1 0.986 0.02 . 1 . . . . 9 LEU HD2 . 6886 1 57 . 1 1 10 10 HIS H H 1 8.546 0.02 . 1 . . . . 10 HIS H . 6886 1 58 . 1 1 10 10 HIS HA H 1 4.187 0.02 . 1 . . . . 10 HIS HA . 6886 1 59 . 1 1 10 10 HIS HB2 H 1 3.291 0.02 . 1 . . . . 10 HIS HB2 . 6886 1 60 . 1 1 10 10 HIS HB3 H 1 3.361 0.02 . 1 . . . . 10 HIS HB3 . 6886 1 61 . 1 1 10 10 HIS HD2 H 1 6.706 0.04 . 5 . . . . 10 HIS HD2 . 6886 1 62 . 1 1 10 10 HIS HE1 H 1 8.134 0.02 . 1 . . . . 10 HIS HE1 . 6886 1 63 . 1 1 11 11 HIS H H 1 8.238 0.02 . 1 . . . . 11 HIS H . 6886 1 64 . 1 1 11 11 HIS HA H 1 4.496 0.02 . 1 . . . . 11 HIS HA . 6886 1 65 . 1 1 11 11 HIS HB2 H 1 3.399 0.02 . 1 . . . . 11 HIS HB2 . 6886 1 66 . 1 1 11 11 HIS HB3 H 1 3.277 0.02 . 1 . . . . 11 HIS HB3 . 6886 1 67 . 1 1 11 11 HIS HD2 H 1 7.085 0.02 . 1 . . . . 11 HIS HD2 . 6886 1 68 . 1 1 11 11 HIS HE1 H 1 8.293 0.05 . 9 . . . . 11 HIS HE1 . 6886 1 69 . 1 1 12 12 LEU H H 1 8.782 0.02 . 1 . . . . 12 LEU H . 6886 1 70 . 1 1 12 12 LEU HA H 1 4.149 0.02 . 1 . . . . 12 LEU HA . 6886 1 71 . 1 1 12 12 LEU HB2 H 1 1.946 0.02 . 1 . . . . 12 LEU HB2 . 6886 1 72 . 1 1 12 12 LEU HB3 H 1 1.900 0.02 . 1 . . . . 12 LEU HB3 . 6886 1 73 . 1 1 12 12 LEU HG H 1 1.771 0.02 . 1 . . . . 12 LEU HG . 6886 1 74 . 1 1 12 12 LEU HD11 H 1 1.010 0.02 . 1 . . . . 12 LEU HD1 . 6886 1 75 . 1 1 12 12 LEU HD12 H 1 1.010 0.02 . 1 . . . . 12 LEU HD1 . 6886 1 76 . 1 1 12 12 LEU HD13 H 1 1.010 0.02 . 1 . . . . 12 LEU HD1 . 6886 1 77 . 1 1 12 12 LEU HD21 H 1 0.957 0.02 . 1 . . . . 12 LEU HD2 . 6886 1 78 . 1 1 12 12 LEU HD22 H 1 0.957 0.02 . 1 . . . . 12 LEU HD2 . 6886 1 79 . 1 1 12 12 LEU HD23 H 1 0.957 0.02 . 1 . . . . 12 LEU HD2 . 6886 1 80 . 1 1 13 13 ALA H H 1 8.470 0.02 . 1 . . . . 13 ALA H . 6886 1 81 . 1 1 13 13 ALA HA H 1 4.308 0.02 . 1 . . . . 13 ALA HA . 6886 1 82 . 1 1 13 13 ALA HB1 H 1 1.568 0.02 . 1 . . . . 13 ALA HB . 6886 1 83 . 1 1 13 13 ALA HB2 H 1 1.568 0.02 . 1 . . . . 13 ALA HB . 6886 1 84 . 1 1 13 13 ALA HB3 H 1 1.568 0.02 . 1 . . . . 13 ALA HB . 6886 1 85 . 1 1 14 14 HIS H H 1 7.840 0.05 . 9 . . . . 14 HIS H . 6886 1 86 . 1 1 14 14 HIS HA H 1 4.323 0.02 . 1 . . . . 14 HIS HA . 6886 1 87 . 1 1 14 14 HIS HB2 H 1 3.361 0.02 . 1 . . . . 14 HIS HB2 . 6886 1 88 . 1 1 14 14 HIS HB3 H 1 3.293 0.02 . 1 . . . . 14 HIS HB3 . 6886 1 89 . 1 1 14 14 HIS HD2 H 1 7.092 0.02 . 1 . . . . 14 HIS HD2 . 6886 1 90 . 1 1 14 14 HIS HE1 H 1 8.293 0.02 . 1 . . . . 14 HIS HE1 . 6886 1 91 . 1 1 15 15 LEU H H 1 8.286 0.02 . 1 . . . . 15 LEU H . 6886 1 92 . 1 1 15 15 LEU HA H 1 4.150 0.02 . 1 . . . . 15 LEU HA . 6886 1 93 . 1 1 15 15 LEU HB2 H 1 2.007 0.02 . 1 . . . . 15 LEU HB2 . 6886 1 94 . 1 1 15 15 LEU HB3 H 1 1.942 0.02 . 1 . . . . 15 LEU HB3 . 6886 1 95 . 1 1 15 15 LEU HG H 1 1.823 0.02 . 1 . . . . 15 LEU HG . 6886 1 96 . 1 1 15 15 LEU HD11 H 1 1.017 0.02 . 1 . . . . 15 LEU HD1 . 6886 1 97 . 1 1 15 15 LEU HD12 H 1 1.017 0.02 . 1 . . . . 15 LEU HD1 . 6886 1 98 . 1 1 15 15 LEU HD13 H 1 1.017 0.02 . 1 . . . . 15 LEU HD1 . 6886 1 99 . 1 1 15 15 LEU HD21 H 1 9.064 0.02 . 1 . . . . 15 LEU HD2 . 6886 1 100 . 1 1 15 15 LEU HD22 H 1 9.064 0.02 . 1 . . . . 15 LEU HD2 . 6886 1 101 . 1 1 15 15 LEU HD23 H 1 9.064 0.02 . 1 . . . . 15 LEU HD2 . 6886 1 102 . 1 1 16 16 ALA H H 1 8.658 0.05 . 9 . . . . 16 ALA H . 6886 1 103 . 1 1 16 16 ALA HA H 1 3.991 0.02 . 1 . . . . 16 ALA HA . 6886 1 104 . 1 1 16 16 ALA HB1 H 1 1.546 0.02 . 1 . . . . 16 ALA HB . 6886 1 105 . 1 1 16 16 ALA HB2 H 1 1.546 0.02 . 1 . . . . 16 ALA HB . 6886 1 106 . 1 1 16 16 ALA HB3 H 1 1.546 0.02 . 1 . . . . 16 ALA HB . 6886 1 107 . 1 1 17 17 LEU H H 1 8.095 0.02 . 1 . . . . 17 LEU H . 6886 1 108 . 1 1 17 17 LEU HA H 1 4.083 0.02 . 1 . . . . 17 LEU HA . 6886 1 109 . 1 1 17 17 LEU HB2 H 1 1.948 0.02 . 1 . . . . 17 LEU HB2 . 6886 1 110 . 1 1 17 17 LEU HB3 H 1 1.881 0.02 . 1 . . . . 17 LEU HB3 . 6886 1 111 . 1 1 17 17 LEU HG H 1 1.730 0.02 . 1 . . . . 17 LEU HG . 6886 1 112 . 1 1 17 17 LEU HD21 H 1 0.970 0.03 . 2 . . . . 17 LEU HD2 . 6886 1 113 . 1 1 17 17 LEU HD22 H 1 0.970 0.03 . 2 . . . . 17 LEU HD2 . 6886 1 114 . 1 1 17 17 LEU HD23 H 1 0.970 0.03 . 2 . . . . 17 LEU HD2 . 6886 1 115 . 1 1 18 18 HIS H H 1 8.014 0.02 . 1 . . . . 18 HIS H . 6886 1 116 . 1 1 18 18 HIS HA H 1 4.317 0.02 . 1 . . . . 18 HIS HA . 6886 1 117 . 1 1 18 18 HIS HB2 H 1 3.347 0.02 . 1 . . . . 18 HIS HB2 . 6886 1 118 . 1 1 18 18 HIS HB3 H 1 3.285 0.02 . 1 . . . . 18 HIS HB3 . 6886 1 119 . 1 1 18 18 HIS HD2 H 1 7.029 0.02 . 1 . . . . 18 HIS HD2 . 6886 1 120 . 1 1 18 18 HIS HE1 H 1 8.300 0.02 . 1 . . . . 18 HIS HE1 . 6886 1 121 . 1 1 19 19 LEU H H 1 8.511 0.05 . 9 . . . . 19 LEU H . 6886 1 122 . 1 1 19 19 LEU HA H 1 4.139 0.05 . 9 . . . . 19 LEU HA . 6886 1 123 . 1 1 19 19 LEU HB2 H 1 1.998 0.02 . 1 . . . . 19 LEU HB2 . 6886 1 124 . 1 1 19 19 LEU HB3 H 1 1.858 0.02 . 1 . . . . 19 LEU HB3 . 6886 1 125 . 1 1 19 19 LEU HG H 1 1.644 0.02 . 1 . . . . 19 LEU HG . 6886 1 126 . 1 1 19 19 LEU HD11 H 1 1.047 0.02 . 1 . . . . 19 LEU HD1 . 6886 1 127 . 1 1 19 19 LEU HD12 H 1 1.047 0.02 . 1 . . . . 19 LEU HD1 . 6886 1 128 . 1 1 19 19 LEU HD13 H 1 1.047 0.02 . 1 . . . . 19 LEU HD1 . 6886 1 129 . 1 1 19 19 LEU HD21 H 1 0.986 0.02 . 1 . . . . 19 LEU HD2 . 6886 1 130 . 1 1 19 19 LEU HD22 H 1 0.986 0.02 . 1 . . . . 19 LEU HD2 . 6886 1 131 . 1 1 19 19 LEU HD23 H 1 0.986 0.02 . 1 . . . . 19 LEU HD2 . 6886 1 132 . 1 1 20 20 ALA H H 1 8.601 0.02 . 1 . . . . 20 ALA H . 6886 1 133 . 1 1 20 20 ALA HA H 1 4.131 0.02 . 1 . . . . 20 ALA HA . 6886 1 134 . 1 1 20 20 ALA HB1 H 1 1.591 0.02 . 1 . . . . 20 ALA HB . 6886 1 135 . 1 1 20 20 ALA HB2 H 1 1.591 0.02 . 1 . . . . 20 ALA HB . 6886 1 136 . 1 1 20 20 ALA HB3 H 1 1.591 0.02 . 1 . . . . 20 ALA HB . 6886 1 137 . 1 1 21 21 LEU H H 1 7.992 0.02 . 1 . . . . 21 LEU H . 6886 1 138 . 1 1 21 21 LEU HA H 1 4.194 0.02 . 1 . . . . 21 LEU HA . 6886 1 139 . 1 1 21 21 LEU HB2 H 1 1.948 0.02 . 1 . . . . 21 LEU HB2 . 6886 1 140 . 1 1 21 21 LEU HB3 H 1 1.842 0.02 . 1 . . . . 21 LEU HB3 . 6886 1 141 . 1 1 21 21 LEU HG H 1 1.791 0.02 . 1 . . . . 21 LEU HG . 6886 1 142 . 1 1 21 21 LEU HD11 H 1 1.017 0.02 . 1 . . . . 21 LEU HD1 . 6886 1 143 . 1 1 21 21 LEU HD12 H 1 1.017 0.02 . 1 . . . . 21 LEU HD1 . 6886 1 144 . 1 1 21 21 LEU HD13 H 1 1.017 0.02 . 1 . . . . 21 LEU HD1 . 6886 1 145 . 1 1 21 21 LEU HD21 H 1 0.964 0.02 . 1 . . . . 21 LEU HD2 . 6886 1 146 . 1 1 21 21 LEU HD22 H 1 0.964 0.02 . 1 . . . . 21 LEU HD2 . 6886 1 147 . 1 1 21 21 LEU HD23 H 1 0.964 0.02 . 1 . . . . 21 LEU HD2 . 6886 1 148 . 1 1 22 22 ALA H H 1 7.832 0.05 . 9 . . . . 22 ALA H . 6886 1 149 . 1 1 22 22 ALA HA H 1 4.066 0.02 . 1 . . . . 22 ALA HA . 6886 1 150 . 1 1 22 22 ALA HB1 H 1 1.580 0.02 . 1 . . . . 22 ALA HB . 6886 1 151 . 1 1 22 22 ALA HB2 H 1 1.580 0.02 . 1 . . . . 22 ALA HB . 6886 1 152 . 1 1 22 22 ALA HB3 H 1 1.580 0.02 . 1 . . . . 22 ALA HB . 6886 1 153 . 1 1 23 23 LEU H H 1 8.644 0.05 . 9 . . . . 23 LEU H . 6886 1 154 . 1 1 23 23 LEU HA H 1 4.358 0.02 . 1 . . . . 23 LEU HA . 6886 1 155 . 1 1 23 23 LEU HB2 H 1 1.888 0.04 . 5 . . . . 23 LEU HB2 . 6886 1 156 . 1 1 23 23 LEU HD21 H 1 0.997 0.04 . 5 . . . . 23 LEU HD2 . 6886 1 157 . 1 1 23 23 LEU HD22 H 1 0.997 0.04 . 5 . . . . 23 LEU HD2 . 6886 1 158 . 1 1 23 23 LEU HD23 H 1 0.997 0.04 . 5 . . . . 23 LEU HD2 . 6886 1 159 . 1 1 25 25 LYS HA H 1 4.097 0.02 . 1 . . . . 25 LYS HA . 6886 1 160 . 1 1 25 25 LYS HE2 H 1 3.030 0.03 . 2 . . . . 25 LYS HE2 . 6886 1 161 . 1 1 26 26 ALA H H 1 7.854 0.02 . 1 . . . . 26 ALA H . 6886 1 162 . 1 1 26 26 ALA HA H 1 4.233 0.02 . 1 . . . . 26 ALA HA . 6886 1 163 . 1 1 26 26 ALA HB1 H 1 1.546 0.02 . 1 . . . . 26 ALA HB . 6886 1 164 . 1 1 26 26 ALA HB2 H 1 1.546 0.02 . 1 . . . . 26 ALA HB . 6886 1 165 . 1 1 26 26 ALA HB3 H 1 1.546 0.02 . 1 . . . . 26 ALA HB . 6886 1 stop_ save_ ################################### # 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 6886 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 6886 2 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 3 3 ALA HA H 1 3.915 0.02 . 1 . . . . 3 ALA HA . 6886 2 2 . 1 1 3 3 ALA HB1 H 1 1.460 0.02 . 1 . . . . 3 ALA HB . 6886 2 3 . 1 1 3 3 ALA HB2 H 1 1.460 0.02 . 1 . . . . 3 ALA HB . 6886 2 4 . 1 1 3 3 ALA HB3 H 1 1.460 0.02 . 1 . . . . 3 ALA HB . 6886 2 5 . 1 1 4 4 LEU H H 1 8.204 0.02 . 1 . . . . 4 LEU H . 6886 2 6 . 1 1 4 4 LEU HA H 1 4.055 0.02 . 1 . . . . 4 LEU HA . 6886 2 7 . 1 1 4 4 LEU HB2 H 1 1.817 0.03 . 2 . . . . 4 LEU HB2 . 6886 2 8 . 1 1 4 4 LEU HG H 1 1.744 0.04 . 4 . . . . 4 LEU HG . 6886 2 9 . 1 1 4 4 LEU HD21 H 1 0.848 0.03 . 2 . . . . 4 LEU HD2 . 6886 2 10 . 1 1 4 4 LEU HD22 H 1 0.848 0.03 . 2 . . . . 4 LEU HD2 . 6886 2 11 . 1 1 4 4 LEU HD23 H 1 0.848 0.03 . 2 . . . . 4 LEU HD2 . 6886 2 12 . 1 1 5 5 LEU H H 1 7.890 0.02 . 1 . . . . 5 LEU H . 6886 2 13 . 1 1 5 5 LEU HA H 1 3.908 0.02 . 1 . . . . 5 LEU HA . 6886 2 14 . 1 1 5 5 LEU HB2 H 1 1.809 0.02 . 1 . . . . 5 LEU HB2 . 6886 2 15 . 1 1 5 5 LEU HB3 H 1 1.696 0.02 . 1 . . . . 5 LEU HB3 . 6886 2 16 . 1 1 5 5 LEU HG H 1 1.592 0.02 . 1 . . . . 5 LEU HG . 6886 2 17 . 1 1 5 5 LEU HD11 H 1 0.887 0.02 . 1 . . . . 5 LEU HD1 . 6886 2 18 . 1 1 5 5 LEU HD12 H 1 0.887 0.02 . 1 . . . . 5 LEU HD1 . 6886 2 19 . 1 1 5 5 LEU HD13 H 1 0.887 0.02 . 1 . . . . 5 LEU HD1 . 6886 2 20 . 1 1 5 5 LEU HD21 H 1 0.832 0.02 . 1 . . . . 5 LEU HD2 . 6886 2 21 . 1 1 5 5 LEU HD22 H 1 0.832 0.02 . 1 . . . . 5 LEU HD2 . 6886 2 22 . 1 1 5 5 LEU HD23 H 1 0.832 0.02 . 1 . . . . 5 LEU HD2 . 6886 2 23 . 1 1 6 6 ALA H H 1 7.828 0.02 . 1 . . . . 6 ALA H . 6886 2 24 . 1 1 6 6 ALA HA H 1 3.984 0.02 . 1 . . . . 6 ALA HA . 6886 2 25 . 1 1 6 6 ALA HB1 H 1 1.466 0.02 . 1 . . . . 6 ALA HB . 6886 2 26 . 1 1 6 6 ALA HB2 H 1 1.466 0.02 . 1 . . . . 6 ALA HB . 6886 2 27 . 1 1 6 6 ALA HB3 H 1 1.466 0.02 . 1 . . . . 6 ALA HB . 6886 2 28 . 1 1 7 7 LEU H H 1 7.776 0.02 . 1 . . . . 7 LEU H . 6886 2 29 . 1 1 7 7 LEU HA H 1 4.130 0.02 . 1 . . . . 7 LEU HA . 6886 2 30 . 1 1 7 7 LEU HB2 H 1 1.799 0.02 . 1 . . . . 7 LEU HB2 . 6886 2 31 . 1 1 7 7 LEU HB3 H 1 1.708 0.02 . 1 . . . . 7 LEU HB3 . 6886 2 32 . 1 1 7 7 LEU HG H 1 1.578 0.02 . 1 . . . . 7 LEU HG . 6886 2 33 . 1 1 7 7 LEU HD11 H 1 0.946 0.03 . 2 . . . . 7 LEU HD1 . 6886 2 34 . 1 1 7 7 LEU HD12 H 1 0.946 0.03 . 2 . . . . 7 LEU HD1 . 6886 2 35 . 1 1 7 7 LEU HD13 H 1 0.946 0.03 . 2 . . . . 7 LEU HD1 . 6886 2 36 . 1 1 7 7 LEU HD21 H 1 0.911 0.03 . 2 . . . . 7 LEU HD2 . 6886 2 37 . 1 1 7 7 LEU HD22 H 1 0.911 0.03 . 2 . . . . 7 LEU HD2 . 6886 2 38 . 1 1 7 7 LEU HD23 H 1 0.911 0.03 . 2 . . . . 7 LEU HD2 . 6886 2 39 . 1 1 8 8 ALA H H 1 8.431 0.02 . 1 . . . . 8 ALA H . 6886 2 40 . 1 1 8 8 ALA HA H 1 4.051 0.02 . 1 . . . . 8 ALA HA . 6886 2 41 . 1 1 8 8 ALA HB1 H 1 1.475 0.02 . 1 . . . . 8 ALA HB . 6886 2 42 . 1 1 8 8 ALA HB2 H 1 1.475 0.02 . 1 . . . . 8 ALA HB . 6886 2 43 . 1 1 8 8 ALA HB3 H 1 1.475 0.02 . 1 . . . . 8 ALA HB . 6886 2 44 . 1 1 9 9 LEU H H 1 8.484 0.02 . 1 . . . . 9 LEU H . 6886 2 45 . 1 1 9 9 LEU HA H 1 3.987 0.02 . 1 . . . . 9 LEU HA . 6886 2 46 . 1 1 9 9 LEU HB2 H 1 1.862 0.02 . 1 . . . . 9 LEU HB2 . 6886 2 47 . 1 1 9 9 LEU HB3 H 1 1.672 0.02 . 1 . . . . 9 LEU HB3 . 6886 2 48 . 1 1 9 9 LEU HG H 1 1.557 0.02 . 1 . . . . 9 LEU HG . 6886 2 49 . 1 1 9 9 LEU HD21 H 1 0.857 0.03 . 2 . . . . 9 LEU HD2 . 6886 2 50 . 1 1 9 9 LEU HD22 H 1 0.857 0.03 . 2 . . . . 9 LEU HD2 . 6886 2 51 . 1 1 9 9 LEU HD23 H 1 0.857 0.03 . 2 . . . . 9 LEU HD2 . 6886 2 52 . 1 1 10 10 HIS H H 1 8.109 0.02 . 1 . . . . 10 HIS H . 6886 2 53 . 1 1 10 10 HIS HA H 1 4.181 0.02 . 1 . . . . 10 HIS HA . 6886 2 54 . 1 1 10 10 HIS HB2 H 1 3.268 0.02 . 1 . . . . 10 HIS HB2 . 6886 2 55 . 1 1 10 10 HIS HB3 H 1 3.163 0.02 . 1 . . . . 10 HIS HB3 . 6886 2 56 . 1 1 10 10 HIS HD2 H 1 6.236 0.02 . 1 . . . . 10 HIS HD2 . 6886 2 57 . 1 1 11 11 HIS H H 1 8.028 0.02 . 1 . . . . 11 HIS H . 6886 2 58 . 1 1 11 11 HIS HA H 1 4.386 0.02 . 1 . . . . 11 HIS HA . 6886 2 59 . 1 1 11 11 HIS HB2 H 1 3.264 0.02 . 1 . . . . 11 HIS HB2 . 6886 2 60 . 1 1 11 11 HIS HB3 H 1 3.125 0.02 . 1 . . . . 11 HIS HB3 . 6886 2 61 . 1 1 11 11 HIS HD2 H 1 6.906 0.02 . 1 . . . . 11 HIS HD2 . 6886 2 62 . 1 1 12 12 LEU H H 1 8.639 0.02 . 1 . . . . 12 LEU H . 6886 2 63 . 1 1 12 12 LEU HA H 1 4.084 0.02 . 1 . . . . 12 LEU HA . 6886 2 64 . 1 1 12 12 LEU HB2 H 1 1.854 0.02 . 1 . . . . 12 LEU HB2 . 6886 2 65 . 1 1 12 12 LEU HB3 H 1 1.803 0.02 . 1 . . . . 12 LEU HB3 . 6886 2 66 . 1 1 12 12 LEU HG H 1 1.629 0.02 . 1 . . . . 12 LEU HG . 6886 2 67 . 1 1 12 12 LEU HD21 H 1 0.839 0.03 . 2 . . . . 12 LEU HD2 . 6886 2 68 . 1 1 12 12 LEU HD22 H 1 0.839 0.03 . 2 . . . . 12 LEU HD2 . 6886 2 69 . 1 1 12 12 LEU HD23 H 1 0.839 0.03 . 2 . . . . 12 LEU HD2 . 6886 2 70 . 1 1 13 13 ALA H H 1 8.343 0.02 . 1 . . . . 13 ALA H . 6886 2 71 . 1 1 13 13 ALA HA H 1 3.901 0.02 . 1 . . . . 13 ALA HA . 6886 2 72 . 1 1 13 13 ALA HB1 H 1 1.437 0.02 . 1 . . . . 13 ALA HB . 6886 2 73 . 1 1 13 13 ALA HB2 H 1 1.437 0.02 . 1 . . . . 13 ALA HB . 6886 2 74 . 1 1 13 13 ALA HB3 H 1 1.437 0.02 . 1 . . . . 13 ALA HB . 6886 2 75 . 1 1 14 14 HIS H H 1 7.685 0.02 . 1 . . . . 14 HIS H . 6886 2 76 . 1 1 14 14 HIS HA H 1 4.219 0.02 . 1 . . . . 14 HIS HA . 6886 2 77 . 1 1 14 14 HIS HB2 H 1 3.182 0.02 . 1 . . . . 14 HIS HB2 . 6886 2 78 . 1 1 14 14 HIS HB3 H 1 3.111 0.02 . 1 . . . . 14 HIS HB3 . 6886 2 79 . 1 1 14 14 HIS HD2 H 1 6.769 0.02 . 1 . . . . 14 HIS HD2 . 6886 2 80 . 1 1 15 15 LEU H H 1 8.160 0.02 . 1 . . . . 15 LEU H . 6886 2 81 . 1 1 15 15 LEU HA H 1 4.073 0.02 . 1 . . . . 15 LEU HA . 6886 2 82 . 1 1 15 15 LEU HB2 H 1 1.812 0.02 . 1 . . . . 15 LEU HB2 . 6886 2 83 . 1 1 15 15 LEU HB3 H 1 1.703 0.02 . 1 . . . . 15 LEU HB3 . 6886 2 84 . 1 1 15 15 LEU HG H 1 1.613 0.02 . 1 . . . . 15 LEU HG . 6886 2 85 . 1 1 15 15 LEU HD11 H 1 0.903 0.02 . 1 . . . . 15 LEU HD1 . 6886 2 86 . 1 1 15 15 LEU HD12 H 1 0.903 0.02 . 1 . . . . 15 LEU HD1 . 6886 2 87 . 1 1 15 15 LEU HD13 H 1 0.903 0.02 . 1 . . . . 15 LEU HD1 . 6886 2 88 . 1 1 15 15 LEU HD21 H 1 0.851 0.02 . 1 . . . . 15 LEU HD2 . 6886 2 89 . 1 1 15 15 LEU HD22 H 1 0.851 0.02 . 1 . . . . 15 LEU HD2 . 6886 2 90 . 1 1 15 15 LEU HD23 H 1 0.851 0.02 . 1 . . . . 15 LEU HD2 . 6886 2 91 . 1 1 16 16 ALA H H 1 8.545 0.02 . 1 . . . . 16 ALA H . 6886 2 92 . 1 1 16 16 ALA HA H 1 3.887 0.02 . 1 . . . . 16 ALA HA . 6886 2 93 . 1 1 16 16 ALA HB1 H 1 1.420 0.02 . 1 . . . . 16 ALA HB . 6886 2 94 . 1 1 16 16 ALA HB2 H 1 1.420 0.02 . 1 . . . . 16 ALA HB . 6886 2 95 . 1 1 16 16 ALA HB3 H 1 1.420 0.02 . 1 . . . . 16 ALA HB . 6886 2 96 . 1 1 17 17 LEU H H 1 7.946 0.02 . 1 . . . . 17 LEU H . 6886 2 97 . 1 1 17 17 LEU HA H 1 4.215 0.05 . 9 . . . . 17 LEU HA . 6886 2 98 . 1 1 17 17 LEU HB2 H 1 1.760 0.02 . 1 . . . . 17 LEU HB2 . 6886 2 99 . 1 1 17 17 LEU HB3 H 1 1.636 0.02 . 1 . . . . 17 LEU HB3 . 6886 2 100 . 1 1 17 17 LEU HG H 1 1.544 0.02 . 1 . . . . 17 LEU HG . 6886 2 101 . 1 1 17 17 LEU HD21 H 1 0.832 0.03 . 2 . . . . 17 LEU HD2 . 6886 2 102 . 1 1 17 17 LEU HD22 H 1 0.832 0.03 . 2 . . . . 17 LEU HD2 . 6886 2 103 . 1 1 17 17 LEU HD23 H 1 0.832 0.03 . 2 . . . . 17 LEU HD2 . 6886 2 104 . 1 1 18 18 HIS H H 1 7.843 0.02 . 1 . . . . 18 HIS H . 6886 2 105 . 1 1 18 18 HIS HA H 1 4.200 0.02 . 1 . . . . 18 HIS HA . 6886 2 106 . 1 1 18 18 HIS HB2 H 1 3.121 0.02 . 1 . . . . 18 HIS HB2 . 6886 2 107 . 1 1 18 18 HIS HB3 H 1 3.088 0.02 . 1 . . . . 18 HIS HB3 . 6886 2 108 . 1 1 18 18 HIS HD2 H 1 6.727 0.02 . 1 . . . . 18 HIS HD2 . 6886 2 109 . 1 1 19 19 LEU H H 1 8.411 0.02 . 1 . . . . 19 LEU H . 6886 2 110 . 1 1 19 19 LEU HA H 1 3.903 0.02 . 1 . . . . 19 LEU HA . 6886 2 111 . 1 1 19 19 LEU HB2 H 1 1.785 0.02 . 1 . . . . 19 LEU HB2 . 6886 2 112 . 1 1 19 19 LEU HB3 H 1 1.709 0.02 . 1 . . . . 19 LEU HB3 . 6886 2 113 . 1 1 19 19 LEU HG H 1 1.678 0.02 . 1 . . . . 19 LEU HG . 6886 2 114 . 1 1 19 19 LEU HD21 H 1 0.853 0.03 . 2 . . . . 19 LEU HD2 . 6886 2 115 . 1 1 19 19 LEU HD22 H 1 0.853 0.03 . 2 . . . . 19 LEU HD2 . 6886 2 116 . 1 1 19 19 LEU HD23 H 1 0.853 0.03 . 2 . . . . 19 LEU HD2 . 6886 2 117 . 1 1 20 20 ALA H H 1 8.077 0.02 . 1 . . . . 20 ALA H . 6886 2 118 . 1 1 20 20 ALA HA H 1 4.211 0.02 . 1 . . . . 20 ALA HA . 6886 2 119 . 1 1 20 20 ALA HB1 H 1 1.469 0.02 . 1 . . . . 20 ALA HB . 6886 2 120 . 1 1 20 20 ALA HB2 H 1 1.469 0.02 . 1 . . . . 20 ALA HB . 6886 2 121 . 1 1 20 20 ALA HB3 H 1 1.469 0.02 . 1 . . . . 20 ALA HB . 6886 2 122 . 1 1 21 21 LEU H H 1 8.225 0.02 . 1 . . . . 21 LEU H . 6886 2 123 . 1 1 21 21 LEU HA H 1 3.991 0.02 . 1 . . . . 21 LEU HA . 6886 2 124 . 1 1 21 21 LEU HB2 H 1 1.816 0.02 . 1 . . . . 21 LEU HB2 . 6886 2 125 . 1 1 21 21 LEU HB3 H 1 1.696 0.02 . 1 . . . . 21 LEU HB3 . 6886 2 126 . 1 1 21 21 LEU HG H 1 1.551 0.02 . 1 . . . . 21 LEU HG . 6886 2 127 . 1 1 21 21 LEU HD11 H 1 0.890 0.02 . 1 . . . . 21 LEU HD1 . 6886 2 128 . 1 1 21 21 LEU HD12 H 1 0.890 0.02 . 1 . . . . 21 LEU HD1 . 6886 2 129 . 1 1 21 21 LEU HD13 H 1 0.890 0.02 . 1 . . . . 21 LEU HD1 . 6886 2 130 . 1 1 21 21 LEU HD21 H 1 0.858 0.02 . 1 . . . . 21 LEU HD2 . 6886 2 131 . 1 1 21 21 LEU HD22 H 1 0.858 0.02 . 1 . . . . 21 LEU HD2 . 6886 2 132 . 1 1 21 21 LEU HD23 H 1 0.858 0.02 . 1 . . . . 21 LEU HD2 . 6886 2 133 . 1 1 22 22 ALA H H 1 7.808 0.02 . 1 . . . . 22 ALA H . 6886 2 134 . 1 1 22 22 ALA HA H 1 4.041 0.02 . 1 . . . . 22 ALA HA . 6886 2 135 . 1 1 22 22 ALA HB1 H 1 1.465 0.02 . 1 . . . . 22 ALA HB . 6886 2 136 . 1 1 22 22 ALA HB2 H 1 1.465 0.02 . 1 . . . . 22 ALA HB . 6886 2 137 . 1 1 22 22 ALA HB3 H 1 1.465 0.02 . 1 . . . . 22 ALA HB . 6886 2 138 . 1 1 23 23 LEU H H 1 7.920 0.02 . 1 . . . . 23 LEU H . 6886 2 139 . 1 1 23 23 LEU HA H 1 3.986 0.02 . 1 . . . . 23 LEU HA . 6886 2 140 . 1 1 23 23 LEU HB2 H 1 1.942 0.02 . 1 . . . . 23 LEU HB2 . 6886 2 141 . 1 1 23 23 LEU HB3 H 1 1.846 0.02 . 1 . . . . 23 LEU HB3 . 6886 2 142 . 1 1 23 23 LEU HG H 1 1.698 0.02 . 1 . . . . 23 LEU HG . 6886 2 143 . 1 1 23 23 LEU HD21 H 1 0.836 0.03 . 2 . . . . 23 LEU HD2 . 6886 2 144 . 1 1 23 23 LEU HD22 H 1 0.836 0.03 . 2 . . . . 23 LEU HD2 . 6886 2 145 . 1 1 23 23 LEU HD23 H 1 0.836 0.03 . 2 . . . . 23 LEU HD2 . 6886 2 146 . 1 1 24 24 LYS H H 1 7.753 0.02 . 1 . . . . 24 LYS H . 6886 2 147 . 1 1 24 24 LYS HA H 1 4.098 0.05 . 9 . . . . 24 LYS HA . 6886 2 148 . 1 1 24 24 LYS HB2 H 1 1.942 0.03 . 2 . . . . 24 LYS HB2 . 6886 2 149 . 1 1 24 24 LYS HG2 H 1 1.534 0.03 . 2 . . . . 24 LYS HG2 . 6886 2 150 . 1 1 24 24 LYS HD2 H 1 1.856 0.03 . 2 . . . . 24 LYS HD2 . 6886 2 151 . 1 1 24 24 LYS HE3 H 1 2.913 0.03 . 2 . . . . 24 LYS HE3 . 6886 2 152 . 1 1 25 25 LYS HA H 1 4.089 0.05 . 9 . . . . 25 LYS HA . 6886 2 153 . 1 1 26 26 ALA H H 1 7.738 0.05 . 9 . . . . 26 ALA H . 6886 2 154 . 1 1 26 26 ALA HA H 1 4.111 0.05 . 9 . . . . 26 ALA HA . 6886 2 155 . 1 1 26 26 ALA HB1 H 1 1.427 0.02 . 1 . . . . 26 ALA HB . 6886 2 156 . 1 1 26 26 ALA HB2 H 1 1.427 0.02 . 1 . . . . 26 ALA HB . 6886 2 157 . 1 1 26 26 ALA HB3 H 1 1.427 0.02 . 1 . . . . 26 ALA HB . 6886 2 stop_ save_