################################### # 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 30654 _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-1H TOCSY' . . . 30654 1 2 '2D 1H-1H NOESY' . . . 30654 1 3 '2D 1H-15N HSQC' . . . 30654 1 4 '2D 1H-13C HSQC' . . . 30654 1 5 '2D 1H-1H E.COSY' . . . 30654 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 . 1 . 1 1 1 GLY H H 1 8.513 0.001 . . . . . . A 1 GLY H1 . 30654 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.470 0.013 . . . . . . A 1 GLY HA2 . 30654 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.765 0.009 . . . . . . A 1 GLY HA3 . 30654 1 4 . 1 . 1 1 1 GLY CA C 13 42.279 0.015 . . . . . . A 1 GLY CA . 30654 1 5 . 1 . 1 1 1 GLY N N 15 108.838 0.000 . . . . . . A 1 GLY N . 30654 1 6 . 1 . 1 2 2 ARG H H 1 7.888 0.001 . . . . . . A 2 ARG H . 30654 1 7 . 1 . 1 2 2 ARG HA H 1 4.440 0.005 . . . . . . A 2 ARG HA . 30654 1 8 . 1 . 1 2 2 ARG HB2 H 1 1.926 0.004 . . . . . . A 2 ARG HB2 . 30654 1 9 . 1 . 1 2 2 ARG HB3 H 1 2.046 0.013 . . . . . . A 2 ARG HB3 . 30654 1 10 . 1 . 1 2 2 ARG HG2 H 1 1.660 0.015 . . . . . . A 2 ARG HG2 . 30654 1 11 . 1 . 1 2 2 ARG HG3 H 1 1.675 0.016 . . . . . . A 2 ARG HG3 . 30654 1 12 . 1 . 1 2 2 ARG HD2 H 1 3.216 0.006 . . . . . . A 2 ARG HD2 . 30654 1 13 . 1 . 1 2 2 ARG HD3 H 1 3.216 0.006 . . . . . . A 2 ARG HD3 . 30654 1 14 . 1 . 1 2 2 ARG HE H 1 7.602 0.002 . . . . . . A 2 ARG HE . 30654 1 15 . 1 . 1 2 2 ARG CA C 13 54.205 0.000 . . . . . . A 2 ARG CA . 30654 1 16 . 1 . 1 2 2 ARG CB C 13 28.179 0.029 . . . . . . A 2 ARG CB . 30654 1 17 . 1 . 1 2 2 ARG CG C 13 25.304 0.000 . . . . . . A 2 ARG CG . 30654 1 18 . 1 . 1 2 2 ARG CD C 13 40.557 0.000 . . . . . . A 2 ARG CD . 30654 1 19 . 1 . 1 2 2 ARG N N 15 121.630 0.000 . . . . . . A 2 ARG N . 30654 1 20 . 1 . 1 2 2 ARG NE N 15 125.164 0.000 . . . . . . A 2 ARG NE . 30654 1 21 . 1 . 1 3 3 ALA H H 1 8.753 0.002 . . . . . . A 3 ALA H . 30654 1 22 . 1 . 1 3 3 ALA HA H 1 5.796 0.003 . . . . . . A 3 ALA HA . 30654 1 23 . 1 . 1 3 3 ALA HB1 H 1 2.202 0.012 . . . . . . A 3 ALA HB1 . 30654 1 24 . 1 . 1 3 3 ALA HB2 H 1 2.202 0.012 . . . . . . A 3 ALA HB2 . 30654 1 25 . 1 . 1 3 3 ALA HB3 H 1 2.696 0.010 . . . . . . A 3 ALA HB3 . 30654 1 26 . 1 . 1 3 3 ALA CA C 13 51.230 0.000 . . . . . . A 3 ALA CA . 30654 1 27 . 1 . 1 3 3 ALA CB C 13 36.300 0.006 . . . . . . A 3 ALA CB . 30654 1 28 . 1 . 1 3 3 ALA N N 15 121.280 0.000 . . . . . . A 3 ALA N . 30654 1 29 . 1 . 1 4 4 THR H H 1 8.819 0.001 . . . . . . A 4 THR H . 30654 1 30 . 1 . 1 4 4 THR HA H 1 4.497 0.004 . . . . . . A 4 THR HA . 30654 1 31 . 1 . 1 4 4 THR HB H 1 4.552 0.007 . . . . . . A 4 THR HB . 30654 1 32 . 1 . 1 4 4 THR HG21 H 1 1.368 0.004 . . . . . . A 4 THR HG21 . 30654 1 33 . 1 . 1 4 4 THR HG22 H 1 1.368 0.004 . . . . . . A 4 THR HG22 . 30654 1 34 . 1 . 1 4 4 THR HG23 H 1 1.368 0.004 . . . . . . A 4 THR HG23 . 30654 1 35 . 1 . 1 4 4 THR CA C 13 58.210 0.000 . . . . . . A 4 THR CA . 30654 1 36 . 1 . 1 4 4 THR CB C 13 67.796 0.000 . . . . . . A 4 THR CB . 30654 1 37 . 1 . 1 4 4 THR CG2 C 13 19.743 0.000 . . . . . . A 4 THR CG2 . 30654 1 38 . 1 . 1 4 4 THR N N 15 113.264 0.000 . . . . . . A 4 THR N . 30654 1 39 . 1 . 1 5 5 LYS H H 1 8.531 0.001 . . . . . . A 5 LYS H . 30654 1 40 . 1 . 1 5 5 LYS HA H 1 4.557 0.003 . . . . . . A 5 LYS HA . 30654 1 41 . 1 . 1 5 5 LYS HB2 H 1 1.688 0.010 . . . . . . A 5 LYS HB2 . 30654 1 42 . 1 . 1 5 5 LYS HB3 H 1 2.090 0.005 . . . . . . A 5 LYS HB3 . 30654 1 43 . 1 . 1 5 5 LYS HG2 H 1 1.459 0.005 . . . . . . A 5 LYS HG2 . 30654 1 44 . 1 . 1 5 5 LYS HG3 H 1 1.544 0.005 . . . . . . A 5 LYS HG3 . 30654 1 45 . 1 . 1 5 5 LYS HD2 H 1 1.727 0.013 . . . . . . A 5 LYS HD2 . 30654 1 46 . 1 . 1 5 5 LYS HD3 H 1 1.727 0.013 . . . . . . A 5 LYS HD3 . 30654 1 47 . 1 . 1 5 5 LYS HE2 H 1 3.061 0.008 . . . . . . A 5 LYS HE2 . 30654 1 48 . 1 . 1 5 5 LYS HE3 H 1 3.061 0.008 . . . . . . A 5 LYS HE3 . 30654 1 49 . 1 . 1 5 5 LYS HZ1 H 1 7.552 0.000 . . . . . . A 5 LYS HZ1 . 30654 1 50 . 1 . 1 5 5 LYS HZ2 H 1 7.552 0.000 . . . . . . A 5 LYS HZ2 . 30654 1 51 . 1 . 1 5 5 LYS HZ3 H 1 7.552 0.000 . . . . . . A 5 LYS HZ3 . 30654 1 52 . 1 . 1 5 5 LYS CA C 13 52.326 0.000 . . . . . . A 5 LYS CA . 30654 1 53 . 1 . 1 5 5 LYS CB C 13 28.395 0.003 . . . . . . A 5 LYS CB . 30654 1 54 . 1 . 1 5 5 LYS CG C 13 22.181 0.001 . . . . . . A 5 LYS CG . 30654 1 55 . 1 . 1 5 5 LYS CD C 13 26.099 0.000 . . . . . . A 5 LYS CD . 30654 1 56 . 1 . 1 5 5 LYS CE C 13 39.327 0.000 . . . . . . A 5 LYS CE . 30654 1 57 . 1 . 1 5 5 LYS N N 15 119.104 0.000 . . . . . . A 5 LYS N . 30654 1 58 . 1 . 1 6 6 SER H H 1 7.231 0.001 . . . . . . A 6 SER H . 30654 1 59 . 1 . 1 6 6 SER HA H 1 4.374 0.006 . . . . . . A 6 SER HA . 30654 1 60 . 1 . 1 6 6 SER HB2 H 1 3.778 0.006 . . . . . . A 6 SER HB2 . 30654 1 61 . 1 . 1 6 6 SER HB3 H 1 3.916 0.007 . . . . . . A 6 SER HB3 . 30654 1 62 . 1 . 1 6 6 SER CA C 13 54.669 0.000 . . . . . . A 6 SER CA . 30654 1 63 . 1 . 1 6 6 SER CB C 13 62.537 0.001 . . . . . . A 6 SER CB . 30654 1 64 . 1 . 1 6 6 SER N N 15 113.743 0.000 . . . . . . A 6 SER N . 30654 1 65 . 1 . 1 7 7 ILE H H 1 8.231 0.002 . . . . . . A 7 ILE H . 30654 1 66 . 1 . 1 7 7 ILE HA H 1 4.311 0.007 . . . . . . A 7 ILE HA . 30654 1 67 . 1 . 1 7 7 ILE HB H 1 1.809 0.003 . . . . . . A 7 ILE HB . 30654 1 68 . 1 . 1 7 7 ILE HG12 H 1 1.074 0.017 . . . . . . A 7 ILE HG12 . 30654 1 69 . 1 . 1 7 7 ILE HG13 H 1 1.466 0.017 . . . . . . A 7 ILE HG13 . 30654 1 70 . 1 . 1 7 7 ILE HG21 H 1 0.858 0.011 . . . . . . A 7 ILE HG21 . 30654 1 71 . 1 . 1 7 7 ILE HG22 H 1 0.858 0.011 . . . . . . A 7 ILE HG22 . 30654 1 72 . 1 . 1 7 7 ILE HG23 H 1 0.858 0.011 . . . . . . A 7 ILE HG23 . 30654 1 73 . 1 . 1 7 7 ILE HD11 H 1 0.859 0.010 . . . . . . A 7 ILE HD11 . 30654 1 74 . 1 . 1 7 7 ILE HD12 H 1 0.859 0.010 . . . . . . A 7 ILE HD12 . 30654 1 75 . 1 . 1 7 7 ILE HD13 H 1 0.859 0.010 . . . . . . A 7 ILE HD13 . 30654 1 76 . 1 . 1 7 7 ILE CA C 13 55.116 0.000 . . . . . . A 7 ILE CA . 30654 1 77 . 1 . 1 7 7 ILE CB C 13 36.810 0.000 . . . . . . A 7 ILE CB . 30654 1 78 . 1 . 1 7 7 ILE CG1 C 13 24.333 0.018 . . . . . . A 7 ILE CG1 . 30654 1 79 . 1 . 1 7 7 ILE CG2 C 13 14.299 0.000 . . . . . . A 7 ILE CG2 . 30654 1 80 . 1 . 1 7 7 ILE CD1 C 13 10.105 0.000 . . . . . . A 7 ILE CD1 . 30654 1 81 . 1 . 1 7 7 ILE N N 15 118.999 0.000 . . . . . . A 7 ILE N . 30654 1 82 . 1 . 1 8 8 PRO HA H 1 5.094 0.004 . . . . . . A 8 PRO HA . 30654 1 83 . 1 . 1 8 8 PRO HB2 H 1 2.052 0.010 . . . . . . A 8 PRO HB2 . 30654 1 84 . 1 . 1 8 8 PRO HB3 H 1 2.462 0.006 . . . . . . A 8 PRO HB3 . 30654 1 85 . 1 . 1 8 8 PRO HG2 H 1 1.847 0.012 . . . . . . A 8 PRO HG2 . 30654 1 86 . 1 . 1 8 8 PRO HG3 H 1 1.964 0.011 . . . . . . A 8 PRO HG3 . 30654 1 87 . 1 . 1 8 8 PRO HD2 H 1 3.536 0.004 . . . . . . A 8 PRO HD2 . 30654 1 88 . 1 . 1 8 8 PRO HD3 H 1 3.605 0.003 . . . . . . A 8 PRO HD3 . 30654 1 89 . 1 . 1 8 8 PRO CA C 13 59.571 0.000 . . . . . . A 8 PRO CA . 30654 1 90 . 1 . 1 8 8 PRO CB C 13 30.443 0.007 . . . . . . A 8 PRO CB . 30654 1 91 . 1 . 1 8 8 PRO CG C 13 22.024 0.002 . . . . . . A 8 PRO CG . 30654 1 92 . 1 . 1 8 8 PRO CD C 13 47.303 0.003 . . . . . . A 8 PRO CD . 30654 1 93 . 1 . 1 9 9 PRO HA H 1 4.043 0.003 . . . . . . A 9 PRO HA . 30654 1 94 . 1 . 1 9 9 PRO HB2 H 1 1.369 0.010 . . . . . . A 9 PRO HB2 . 30654 1 95 . 1 . 1 9 9 PRO HB3 H 1 2.209 0.009 . . . . . . A 9 PRO HB3 . 30654 1 96 . 1 . 1 9 9 PRO HG2 H 1 2.137 0.004 . . . . . . A 9 PRO HG2 . 30654 1 97 . 1 . 1 9 9 PRO HG3 H 1 2.136 0.005 . . . . . . A 9 PRO HG3 . 30654 1 98 . 1 . 1 9 9 PRO HD2 H 1 3.720 0.005 . . . . . . A 9 PRO HD2 . 30654 1 99 . 1 . 1 9 9 PRO HD3 H 1 3.769 0.009 . . . . . . A 9 PRO HD3 . 30654 1 100 . 1 . 1 9 9 PRO CA C 13 60.492 0.000 . . . . . . A 9 PRO CA . 30654 1 101 . 1 . 1 9 9 PRO CB C 13 29.662 0.013 . . . . . . A 9 PRO CB . 30654 1 102 . 1 . 1 9 9 PRO CG C 13 24.657 0.000 . . . . . . A 9 PRO CG . 30654 1 103 . 1 . 1 9 9 PRO CD C 13 47.951 0.004 . . . . . . A 9 PRO CD . 30654 1 104 . 1 . 1 10 10 ILE H H 1 7.299 0.002 . . . . . . A 10 ILE H . 30654 1 105 . 1 . 1 10 10 ILE HA H 1 4.039 0.006 . . . . . . A 10 ILE HA . 30654 1 106 . 1 . 1 10 10 ILE HB H 1 1.552 0.008 . . . . . . A 10 ILE HB . 30654 1 107 . 1 . 1 10 10 ILE HG12 H 1 0.954 0.006 . . . . . . A 10 ILE HG12 . 30654 1 108 . 1 . 1 10 10 ILE HG13 H 1 1.248 0.009 . . . . . . A 10 ILE HG13 . 30654 1 109 . 1 . 1 10 10 ILE HG21 H 1 0.479 0.003 . . . . . . A 10 ILE HG21 . 30654 1 110 . 1 . 1 10 10 ILE HG22 H 1 0.479 0.003 . . . . . . A 10 ILE HG22 . 30654 1 111 . 1 . 1 10 10 ILE HG23 H 1 0.479 0.003 . . . . . . A 10 ILE HG23 . 30654 1 112 . 1 . 1 10 10 ILE HD11 H 1 0.744 0.004 . . . . . . A 10 ILE HD11 . 30654 1 113 . 1 . 1 10 10 ILE HD12 H 1 0.744 0.004 . . . . . . A 10 ILE HD12 . 30654 1 114 . 1 . 1 10 10 ILE HD13 H 1 0.744 0.004 . . . . . . A 10 ILE HD13 . 30654 1 115 . 1 . 1 10 10 ILE CA C 13 56.712 0.000 . . . . . . A 10 ILE CA . 30654 1 116 . 1 . 1 10 10 ILE CB C 13 36.840 0.000 . . . . . . A 10 ILE CB . 30654 1 117 . 1 . 1 10 10 ILE CG1 C 13 24.416 0.007 . . . . . . A 10 ILE CG1 . 30654 1 118 . 1 . 1 10 10 ILE CG2 C 13 14.780 0.000 . . . . . . A 10 ILE CG2 . 30654 1 119 . 1 . 1 10 10 ILE CD1 C 13 9.818 0.000 . . . . . . A 10 ILE CD1 . 30654 1 120 . 1 . 1 10 10 ILE N N 15 119.474 0.000 . . . . . . A 10 ILE N . 30654 1 121 . 1 . 1 11 11 ALA H H 1 8.564 0.002 . . . . . . A 11 ALA H . 30654 1 122 . 1 . 1 11 11 ALA HA H 1 5.457 0.012 . . . . . . A 11 ALA HA . 30654 1 123 . 1 . 1 11 11 ALA HB1 H 1 3.046 0.008 . . . . . . A 11 ALA HB1 . 30654 1 124 . 1 . 1 11 11 ALA HB2 H 1 3.156 0.009 . . . . . . A 11 ALA HB2 . 30654 1 125 . 1 . 1 11 11 ALA HB3 H 1 3.156 0.009 . . . . . . A 11 ALA HB3 . 30654 1 126 . 1 . 1 11 11 ALA CA C 13 50.517 0.000 . . . . . . A 11 ALA CA . 30654 1 127 . 1 . 1 11 11 ALA CB C 13 25.616 0.015 . . . . . . A 11 ALA CB . 30654 1 128 . 1 . 1 11 11 ALA N N 15 120.673 0.000 . . . . . . A 11 ALA N . 30654 1 129 . 1 . 1 12 12 PHE H H 1 8.970 0.001 . . . . . . A 12 PHE H . 30654 1 130 . 1 . 1 12 12 PHE HA H 1 4.968 0.006 . . . . . . A 12 PHE HA . 30654 1 131 . 1 . 1 12 12 PHE HB2 H 1 2.991 0.008 . . . . . . A 12 PHE HB2 . 30654 1 132 . 1 . 1 12 12 PHE HB3 H 1 3.437 0.012 . . . . . . A 12 PHE HB3 . 30654 1 133 . 1 . 1 12 12 PHE HD1 H 1 7.246 0.001 . . . . . . A 12 PHE HD1 . 30654 1 134 . 1 . 1 12 12 PHE HD2 H 1 7.246 0.001 . . . . . . A 12 PHE HD2 . 30654 1 135 . 1 . 1 12 12 PHE CA C 13 54.028 0.000 . . . . . . A 12 PHE CA . 30654 1 136 . 1 . 1 12 12 PHE CB C 13 36.668 0.003 . . . . . . A 12 PHE CB . 30654 1 137 . 1 . 1 12 12 PHE CD2 C 13 128.955 0.000 . . . . . . A 12 PHE CD2 . 30654 1 138 . 1 . 1 12 12 PHE N N 15 122.109 0.000 . . . . . . A 12 PHE N . 30654 1 139 . 1 . 1 13 13 PRO HA H 1 4.451 0.004 . . . . . . A 13 PRO HA . 30654 1 140 . 1 . 1 13 13 PRO HB2 H 1 2.057 0.006 . . . . . . A 13 PRO HB2 . 30654 1 141 . 1 . 1 13 13 PRO HB3 H 1 2.501 0.005 . . . . . . A 13 PRO HB3 . 30654 1 142 . 1 . 1 13 13 PRO HG2 H 1 2.148 0.004 . . . . . . A 13 PRO HG2 . 30654 1 143 . 1 . 1 13 13 PRO HG3 H 1 2.252 0.005 . . . . . . A 13 PRO HG3 . 30654 1 144 . 1 . 1 13 13 PRO HD2 H 1 4.114 0.007 . . . . . . A 13 PRO HD2 . 30654 1 145 . 1 . 1 13 13 PRO HD3 H 1 4.113 0.007 . . . . . . A 13 PRO HD3 . 30654 1 146 . 1 . 1 13 13 PRO CA C 13 62.851 0.000 . . . . . . A 13 PRO CA . 30654 1 147 . 1 . 1 13 13 PRO CB C 13 29.125 0.016 . . . . . . A 13 PRO CB . 30654 1 148 . 1 . 1 13 13 PRO CG C 13 25.059 0.013 . . . . . . A 13 PRO CG . 30654 1 149 . 1 . 1 13 13 PRO CD C 13 48.540 0.000 . . . . . . A 13 PRO CD . 30654 1 150 . 1 . 1 14 14 ASP H H 1 7.881 0.002 . . . . . . A 14 ASP H . 30654 1 151 . 1 . 1 14 14 ASP HA H 1 4.586 0.003 . . . . . . A 14 ASP HA . 30654 1 152 . 1 . 1 14 14 ASP HB2 H 1 2.832 0.020 . . . . . . A 14 ASP HB2 . 30654 1 153 . 1 . 1 14 14 ASP HB3 H 1 3.214 0.017 . . . . . . A 14 ASP HB3 . 30654 1 154 . 1 . 1 14 14 ASP CA C 13 50.417 0.000 . . . . . . A 14 ASP CA . 30654 1 155 . 1 . 1 14 14 ASP CB C 13 35.529 0.011 . . . . . . A 14 ASP CB . 30654 1 156 . 1 . 1 14 14 ASP N N 15 113.371 0.000 . . . . . . A 14 ASP N . 30654 1 157 . 2 . 2 1 1 WMH C C 13 43.937 0.004 . . . . . . A 101 WMH C . 30654 1 158 . 2 . 2 1 1 WMH H2 H 1 4.576 0.003 . . . . . . A 101 WMH H2 . 30654 1 159 . 2 . 2 1 1 WMH H1 H 1 4.327 0.005 . . . . . . A 101 WMH H1 . 30654 1 160 . 2 . 2 1 1 WMH H5 H 1 7.480 0.000 . . . . . . A 101 WMH H5 . 30654 1 stop_ save_