################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6135 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 NOESY' 1 $sample_1 . 6135 1 2 DQF-COSY 1 $sample_1 . 6135 1 3 E-COSY 1 $sample_1 . 6135 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 ALA H H 1 7.933 0.002 . 1 . . . . . 1 . . . 6135 1 2 . 1 1 1 1 ALA HA H 1 4.08 0.009 . 1 . . . . . 1 . . . 6135 1 3 . 1 1 1 1 ALA HB1 H 1 1.443 0.003 . 1 . . . . . 1 . . . 6135 1 4 . 1 1 1 1 ALA HB2 H 1 1.443 0.003 . 1 . . . . . 1 . . . 6135 1 5 . 1 1 1 1 ALA HB3 H 1 1.443 0.003 . 1 . . . . . 1 . . . 6135 1 6 . 1 1 2 2 CYS H H 1 8.255 0.001 . 1 . . . . . 2 . . . 6135 1 7 . 1 1 2 2 CYS HA H 1 4.826 0.009 . 1 . . . . . 2 . . . 6135 1 8 . 1 1 2 2 CYS HB2 H 1 2.941 0.001 . 1 . . . . . 2 . . . 6135 1 9 . 1 1 2 2 CYS HB3 H 1 3.057 0.001 . 1 . . . . . 2 . . . 6135 1 10 . 1 1 3 3 SER H H 1 9.038 0.003 . 1 . . . . . 3 . . . 6135 1 11 . 1 1 3 3 SER HB2 H 1 3.712 0.004 . 1 . . . . . 3 . . . 6135 1 12 . 1 1 3 3 SER HB3 H 1 3.712 0.004 . 1 . . . . . 3 . . . 6135 1 13 . 1 1 4 4 LYS H H 1 7.589 0.004 . 1 . . . . . 4 . . . 6135 1 14 . 1 1 4 4 LYS HA H 1 3.888 0.004 . 1 . . . . . 4 . . . 6135 1 15 . 1 1 4 4 LYS HB2 H 1 1.62 0.001 . 1 . . . . . 4 . . . 6135 1 16 . 1 1 4 4 LYS HB3 H 1 1.89 0.003 . 1 . . . . . 4 . . . 6135 1 17 . 1 1 4 4 LYS HG2 H 1 1.375 0.002 . 2 . . . . . 4 . . . 6135 1 18 . 1 1 4 4 LYS HD2 H 1 1.485 0.002 . 1 . . . . . 4 . . . 6135 1 19 . 1 1 4 4 LYS HD3 H 1 1.321 0.004 . 1 . . . . . 4 . . . 6135 1 20 . 1 1 4 4 LYS HE2 H 1 2.948 0.001 . 1 . . . . . 4 . . . 6135 1 21 . 1 1 5 5 LYS H H 1 7.762 0.002 . 1 . . . . . 5 . . . 6135 1 22 . 1 1 5 5 LYS HA H 1 3.133 0.002 . 1 . . . . . 5 . . . 6135 1 23 . 1 1 5 5 LYS HB2 H 1 1.27 0.008 . 2 . . . . . 5 . . . 6135 1 24 . 1 1 5 5 LYS HG2 H 1 0.494 0.009 . 1 . . . . . 5 . . . 6135 1 25 . 1 1 5 5 LYS HG3 H 1 0.015 0.009 . 1 . . . . . 5 . . . 6135 1 26 . 1 1 5 5 LYS HD2 H 1 1.203 0.014 . 2 . . . . . 5 . . . 6135 1 27 . 1 1 5 5 LYS HE2 H 1 2.461 0.007 . 1 . . . . . 5 . . . 6135 1 28 . 1 1 5 5 LYS HE3 H 1 2.247 0.007 . 1 . . . . . 5 . . . 6135 1 29 . 1 1 5 5 LYS HZ1 H 1 7.358 0.001 . 1 . . . . . 5 . . . 6135 1 30 . 1 1 5 5 LYS HZ2 H 1 7.358 0.001 . 1 . . . . . 5 . . . 6135 1 31 . 1 1 5 5 LYS HZ3 H 1 7.358 0.001 . 1 . . . . . 5 . . . 6135 1 32 . 1 1 6 6 TRP H H 1 8.924 0.001 . 1 . . . . . 6 . . . 6135 1 33 . 1 1 6 6 TRP HA H 1 4.060 0.005 . 1 . . . . . 6 . . . 6135 1 34 . 1 1 6 6 TRP HB2 H 1 3.660 0.004 . 1 . . . . . 6 . . . 6135 1 35 . 1 1 6 6 TRP HB3 H 1 3.705 0.003 . 1 . . . . . 6 . . . 6135 1 36 . 1 1 6 6 TRP HD1 H 1 6.991 0.002 . 1 . . . . . 6 . . . 6135 1 37 . 1 1 6 6 TRP HE3 H 1 7.420 0.002 . 1 . . . . . 6 . . . 6135 1 38 . 1 1 7 7 GLU H H 1 7.915 0.004 . 1 . . . . . 7 . . . 6135 1 39 . 1 1 7 7 GLU HA H 1 4.343 0.001 . 1 . . . . . 7 . . . 6135 1 40 . 1 1 7 7 GLU HB2 H 1 2.043 0.001 . 2 . . . . . 7 . . . 6135 1 41 . 1 1 7 7 GLU HG2 H 1 2.349 0.001 . 1 . . . . . 7 . . . 6135 1 42 . 1 1 7 7 GLU HG3 H 1 2.249 0.001 . 1 . . . . . 7 . . . 6135 1 43 . 1 1 8 8 TYR H H 1 8.112 0.003 . 1 . . . . . 8 . . . 6135 1 44 . 1 1 8 8 TYR HA H 1 4.993 0.003 . 1 . . . . . 8 . . . 6135 1 45 . 1 1 8 8 TYR HB2 H 1 2.948 0.001 . 2 . . . . . 8 . . . 6135 1 46 . 1 1 8 8 TYR HD1 H 1 7.235 0.001 . 2 . . . . . 8 . . . 6135 1 47 . 1 1 8 8 TYR HE1 H 1 6.712 0.001 . 2 . . . . . 8 . . . 6135 1 48 . 1 1 9 9 CYS H H 1 7.538 0.001 . 1 . . . . . 9 . . . 6135 1 49 . 1 1 9 9 CYS HA H 1 4.713 0.001 . 1 . . . . . 9 . . . 6135 1 50 . 1 1 9 9 CYS HB2 H 1 3.362 0.002 . 1 . . . . . 9 . . . 6135 1 51 . 1 1 9 9 CYS HB3 H 1 3.212 0.005 . 1 . . . . . 9 . . . 6135 1 52 . 1 1 10 10 ILE H H 1 8.287 0.001 . 1 . . . . . 10 . . . 6135 1 53 . 1 1 10 10 ILE HA H 1 4.404 0.001 . 1 . . . . . 10 . . . 6135 1 54 . 1 1 11 11 VAL H H 1 8.002 0.002 . 1 . . . . . 11 . . . 6135 1 55 . 1 1 11 11 VAL HA H 1 4.428 0.001 . 1 . . . . . 11 . . . 6135 1 56 . 1 1 11 11 VAL HB H 1 2.045 0.006 . 1 . . . . . 11 . . . 6135 1 57 . 1 1 11 11 VAL HG11 H 1 0.841 0.009 . 1 . . . . . 11 . . . 6135 1 58 . 1 1 11 11 VAL HG12 H 1 0.841 0.009 . 1 . . . . . 11 . . . 6135 1 59 . 1 1 11 11 VAL HG13 H 1 0.841 0.009 . 1 . . . . . 11 . . . 6135 1 60 . 1 1 11 11 VAL HG21 H 1 0.841 0.009 . 1 . . . . . 11 . . . 6135 1 61 . 1 1 11 11 VAL HG22 H 1 0.841 0.009 . 1 . . . . . 11 . . . 6135 1 62 . 1 1 11 11 VAL HG23 H 1 0.841 0.009 . 1 . . . . . 11 . . . 6135 1 63 . 1 1 12 12 PRO HA H 1 4.062 0.001 . 1 . . . . . 12 . . . 6135 1 64 . 1 1 12 12 PRO HB2 H 1 1.837 0.001 . 1 . . . . . 12 . . . 6135 1 65 . 1 1 12 12 PRO HB3 H 1 2.160 0.001 . 1 . . . . . 12 . . . 6135 1 66 . 1 1 12 12 PRO HG2 H 1 1.954 0.003 . 2 . . . . . 12 . . . 6135 1 67 . 1 1 12 12 PRO HD2 H 1 3.677 0.002 . 1 . . . . . 12 . . . 6135 1 68 . 1 1 12 12 PRO HD3 H 1 3.563 0.007 . 1 . . . . . 12 . . . 6135 1 69 . 1 1 13 13 ILE H H 1 7.876 0.002 . 1 . . . . . 13 . . . 6135 1 70 . 1 1 13 13 ILE HA H 1 3.757 0.007 . 1 . . . . . 13 . . . 6135 1 71 . 1 1 13 13 ILE HB H 1 2.025 0.001 . 1 . . . . . 13 . . . 6135 1 72 . 1 1 13 13 ILE HG21 H 1 0.832 0.003 . 1 . . . . . 13 . . . 6135 1 73 . 1 1 13 13 ILE HG22 H 1 0.832 0.003 . 1 . . . . . 13 . . . 6135 1 74 . 1 1 13 13 ILE HG23 H 1 0.832 0.003 . 1 . . . . . 13 . . . 6135 1 75 . 1 1 13 13 ILE HG12 H 1 1.314 0.001 . 1 . . . . . 13 . . . 6135 1 76 . 1 1 13 13 ILE HG13 H 1 1.155 0.001 . 1 . . . . . 13 . . . 6135 1 77 . 1 1 15 15 GLY H H 1 7.833 0.001 . 1 . . . . . 15 . . . 6135 1 78 . 1 1 15 15 GLY HA2 H 1 3.442 0.001 . 1 . . . . . 15 . . . 6135 1 79 . 1 1 15 15 GLY HA3 H 1 3.997 0.001 . 1 . . . . . 15 . . . 6135 1 80 . 1 1 16 16 PHE H H 1 7.544 0.001 . 1 . . . . . 16 . . . 6135 1 81 . 1 1 16 16 PHE HA H 1 4.683 0.001 . 1 . . . . . 16 . . . 6135 1 82 . 1 1 16 16 PHE HB2 H 1 2.945 0.002 . 1 . . . . . 16 . . . 6135 1 83 . 1 1 16 16 PHE HB3 H 1 2.799 0.001 . 1 . . . . . 16 . . . 6135 1 84 . 1 1 16 16 PHE HD1 H 1 7.092 0.001 . 2 . . . . . 16 . . . 6135 1 85 . 1 1 17 17 VAL H H 1 8.079 0.002 . 1 . . . . . 17 . . . 6135 1 86 . 1 1 17 17 VAL HA H 1 4.006 0.010 . 1 . . . . . 17 . . . 6135 1 87 . 1 1 17 17 VAL HB H 1 1.892 0.009 . 1 . . . . . 17 . . . 6135 1 88 . 1 1 17 17 VAL HG11 H 1 0.685 0.006 . 1 . . . . . 17 . . . 6135 1 89 . 1 1 17 17 VAL HG12 H 1 0.685 0.006 . 1 . . . . . 17 . . . 6135 1 90 . 1 1 17 17 VAL HG13 H 1 0.685 0.006 . 1 . . . . . 17 . . . 6135 1 91 . 1 1 17 17 VAL HG21 H 1 0.685 0.006 . 1 . . . . . 17 . . . 6135 1 92 . 1 1 17 17 VAL HG22 H 1 0.685 0.006 . 1 . . . . . 17 . . . 6135 1 93 . 1 1 17 17 VAL HG23 H 1 0.685 0.006 . 1 . . . . . 17 . . . 6135 1 94 . 1 1 18 18 TYR H H 1 7.729 0.004 . 1 . . . . . 18 . . . 6135 1 95 . 1 1 18 18 TYR HA H 1 4.557 0.001 . 1 . . . . . 18 . . . 6135 1 96 . 1 1 18 18 TYR HB2 H 1 3.075 0.001 . 1 . . . . . 18 . . . 6135 1 97 . 1 1 18 18 TYR HB3 H 1 2.907 0.002 . 1 . . . . . 18 . . . 6135 1 98 . 1 1 18 18 TYR HD1 H 1 7.158 0.002 . 2 . . . . . 18 . . . 6135 1 99 . 1 1 18 18 TYR HE1 H 1 6.744 0.001 . 2 . . . . . 18 . . . 6135 1 100 . 1 1 19 19 CYS H H 1 8.182 0.001 . 1 . . . . . 19 . . . 6135 1 101 . 1 1 19 19 CYS HA H 1 4.930 0.001 . 1 . . . . . 19 . . . 6135 1 102 . 1 1 19 19 CYS HB2 H 1 2.434 0.001 . 1 . . . . . 19 . . . 6135 1 103 . 1 1 19 19 CYS HB3 H 1 2.938 0.001 . 1 . . . . . 19 . . . 6135 1 104 . 1 1 20 20 CYS HA H 1 4.671 0.001 . 1 . . . . . 20 . . . 6135 1 105 . 1 1 20 20 CYS HB2 H 1 3.255 0.003 . 1 . . . . . 20 . . . 6135 1 106 . 1 1 20 20 CYS HB3 H 1 2.288 0.003 . 1 . . . . . 20 . . . 6135 1 107 . 1 1 21 21 PRO HA H 1 4.211 0.001 . 1 . . . . . 21 . . . 6135 1 108 . 1 1 21 21 PRO HB2 H 1 1.730 0.001 . 1 . . . . . 21 . . . 6135 1 109 . 1 1 21 21 PRO HB3 H 1 2.241 0.001 . 1 . . . . . 21 . . . 6135 1 110 . 1 1 21 21 PRO HG2 H 1 2.073 0.002 . 1 . . . . . 21 . . . 6135 1 111 . 1 1 21 21 PRO HG3 H 1 1.956 0.002 . 1 . . . . . 21 . . . 6135 1 112 . 1 1 21 21 PRO HD2 H 1 3.863 0.004 . 1 . . . . . 21 . . . 6135 1 113 . 1 1 21 21 PRO HD3 H 1 3.527 0.004 . 1 . . . . . 21 . . . 6135 1 114 . 1 1 22 22 GLY H H 1 8.583 0.001 . 1 . . . . . 22 . . . 6135 1 115 . 1 1 22 22 GLY HA2 H 1 3.435 0.014 . 1 . . . . . 22 . . . 6135 1 116 . 1 1 22 22 GLY HA3 H 1 4.202 0.001 . 1 . . . . . 22 . . . 6135 1 117 . 1 1 23 23 LEU H H 1 7.646 0.002 . 1 . . . . . 23 . . . 6135 1 118 . 1 1 23 23 LEU HA H 1 4.669 0.001 . 1 . . . . . 23 . . . 6135 1 119 . 1 1 23 23 LEU HB2 H 1 1.996 0.012 . 1 . . . . . 23 . . . 6135 1 120 . 1 1 23 23 LEU HB3 H 1 1.053 0.006 . 1 . . . . . 23 . . . 6135 1 121 . 1 1 23 23 LEU HD11 H 1 0.648 0.002 . 1 . . . . . 23 . . . 6135 1 122 . 1 1 23 23 LEU HD12 H 1 0.648 0.002 . 1 . . . . . 23 . . . 6135 1 123 . 1 1 23 23 LEU HD13 H 1 0.648 0.002 . 1 . . . . . 23 . . . 6135 1 124 . 1 1 23 23 LEU HD21 H 1 0.489 0.002 . 1 . . . . . 23 . . . 6135 1 125 . 1 1 23 23 LEU HD22 H 1 0.489 0.002 . 1 . . . . . 23 . . . 6135 1 126 . 1 1 23 23 LEU HD23 H 1 0.489 0.002 . 1 . . . . . 23 . . . 6135 1 127 . 1 1 23 23 LEU HG H 1 1.174 0.088 . 1 . . . . . 23 . . . 6135 1 128 . 1 1 24 24 ILE H H 1 8.183 0.001 . 1 . . . . . 24 . . . 6135 1 129 . 1 1 24 24 ILE HA H 1 4.413 0.006 . 1 . . . . . 24 . . . 6135 1 130 . 1 1 24 24 ILE HB H 1 1.611 0.002 . 1 . . . . . 24 . . . 6135 1 131 . 1 1 24 24 ILE HG21 H 1 0.752 0.003 . 1 . . . . . 24 . . . 6135 1 132 . 1 1 24 24 ILE HG22 H 1 0.752 0.003 . 1 . . . . . 24 . . . 6135 1 133 . 1 1 24 24 ILE HG23 H 1 0.752 0.003 . 1 . . . . . 24 . . . 6135 1 134 . 1 1 25 25 CYS H H 1 8.672 0.004 . 1 . . . . . 25 . . . 6135 1 135 . 1 1 25 25 CYS HA H 1 4.567 0.006 . 1 . . . . . 25 . . . 6135 1 136 . 1 1 25 25 CYS HB2 H 1 3.000 0.009 . 1 . . . . . 25 . . . 6135 1 137 . 1 1 25 25 CYS HB3 H 1 2.930 0.008 . 1 . . . . . 25 . . . 6135 1 138 . 1 1 26 26 GLY H H 1 8.429 0.002 . 1 . . . . . 26 . . . 6135 1 139 . 1 1 26 26 GLY HA2 H 1 3.629 0.004 . 1 . . . . . 26 . . . 6135 1 140 . 1 1 26 26 GLY HA3 H 1 4.382 0.008 . 1 . . . . . 26 . . . 6135 1 141 . 1 1 27 27 PRO HA H 1 4.524 0.001 . 1 . . . . . 27 . . . 6135 1 142 . 1 1 27 27 PRO HB2 H 1 2.399 0.001 . 1 . . . . . 27 . . . 6135 1 143 . 1 1 27 27 PRO HB3 H 1 1.777 0.003 . 1 . . . . . 27 . . . 6135 1 144 . 1 1 27 27 PRO HG2 H 1 2.063 0.005 . 1 . . . . . 27 . . . 6135 1 145 . 1 1 27 27 PRO HG3 H 1 1.958 0.006 . 1 . . . . . 27 . . . 6135 1 146 . 1 1 27 27 PRO HD2 H 1 3.626 0.002 . 1 . . . . . 27 . . . 6135 1 147 . 1 1 27 27 PRO HD3 H 1 3.626 0.002 . 1 . . . . . 27 . . . 6135 1 148 . 1 1 28 28 PHE H H 1 8.197 0.002 . 1 . . . . . 28 . . . 6135 1 149 . 1 1 28 28 PHE HA H 1 3.883 0.005 . 1 . . . . . 28 . . . 6135 1 150 . 1 1 28 28 PHE HB2 H 1 3.547 0.004 . 2 . . . . . 28 . . . 6135 1 151 . 1 1 28 28 PHE HD1 H 1 7.299 0.001 . 2 . . . . . 28 . . . 6135 1 152 . 1 1 28 28 PHE HE1 H 1 7.336 0.002 . 2 . . . . . 28 . . . 6135 1 153 . 1 1 29 29 VAL H H 1 6.790 0.002 . 1 . . . . . 29 . . . 6135 1 154 . 1 1 29 29 VAL HA H 1 4.902 0.003 . 1 . . . . . 29 . . . 6135 1 155 . 1 1 29 29 VAL HB H 1 1.579 0.007 . 1 . . . . . 29 . . . 6135 1 156 . 1 1 29 29 VAL HG11 H 1 0.718 0.005 . 1 . . . . . 29 . . . 6135 1 157 . 1 1 29 29 VAL HG12 H 1 0.718 0.005 . 1 . . . . . 29 . . . 6135 1 158 . 1 1 29 29 VAL HG13 H 1 0.718 0.005 . 1 . . . . . 29 . . . 6135 1 159 . 1 1 29 29 VAL HG21 H 1 0.628 0.005 . 1 . . . . . 29 . . . 6135 1 160 . 1 1 29 29 VAL HG22 H 1 0.628 0.005 . 1 . . . . . 29 . . . 6135 1 161 . 1 1 29 29 VAL HG23 H 1 0.628 0.005 . 1 . . . . . 29 . . . 6135 1 162 . 1 1 30 30 CYS H H 1 8.508 0.001 . 1 . . . . . 30 . . . 6135 1 163 . 1 1 30 30 CYS HA H 1 4.894 0.006 . 1 . . . . . 30 . . . 6135 1 164 . 1 1 30 30 CYS HB2 H 1 2.440 0.001 . 1 . . . . . 30 . . . 6135 1 165 . 1 1 30 30 CYS HB3 H 1 3.021 0.001 . 1 . . . . . 30 . . . 6135 1 166 . 1 1 31 31 VAL H H 1 9.464 0.003 . 1 . . . . . 31 . . . 6135 1 167 . 1 1 31 31 VAL HA H 1 4.184 0.004 . 1 . . . . . 31 . . . 6135 1 168 . 1 1 31 31 VAL HB H 1 2.083 0.004 . 1 . . . . . 31 . . . 6135 1 169 . 1 1 31 31 VAL HG11 H 1 0.800 0.005 . 1 . . . . . 31 . . . 6135 1 170 . 1 1 31 31 VAL HG12 H 1 0.800 0.005 . 1 . . . . . 31 . . . 6135 1 171 . 1 1 31 31 VAL HG13 H 1 0.800 0.005 . 1 . . . . . 31 . . . 6135 1 172 . 1 1 31 31 VAL HG21 H 1 0.743 0.002 . 1 . . . . . 31 . . . 6135 1 173 . 1 1 31 31 VAL HG22 H 1 0.743 0.002 . 1 . . . . . 31 . . . 6135 1 174 . 1 1 31 31 VAL HG23 H 1 0.743 0.002 . 1 . . . . . 31 . . . 6135 1 stop_ save_