################################### # 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 30669 _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' . . . 30669 1 2 '2D 1H-1H NOESY' . . . 30669 1 3 '2D 1H-15N HSQC' . . . 30669 1 4 '2D 1H-13C HSQC' . . . 30669 1 5 '2D 1H-1H E.COSY' . . . 30669 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 8.477 0.001 . . . . . . A 1 GLY H1 . 30669 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.441 0.007 . . . . . . A 1 GLY HA2 . 30669 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.718 0.002 . . . . . . A 1 GLY HA3 . 30669 1 4 . 1 . 1 1 1 GLY CA C 13 42.224 0.010 . . . . . . A 1 GLY CA . 30669 1 5 . 1 . 1 1 1 GLY N N 15 108.758 0.000 . . . . . . A 1 GLY N . 30669 1 6 . 1 . 1 2 2 ARG H H 1 7.935 0.001 . . . . . . A 2 ARG H . 30669 1 7 . 1 . 1 2 2 ARG HA H 1 4.386 0.004 . . . . . . A 2 ARG HA . 30669 1 8 . 1 . 1 2 2 ARG HB2 H 1 1.860 0.004 . . . . . . A 2 ARG HB2 . 30669 1 9 . 1 . 1 2 2 ARG HB3 H 1 2.019 0.004 . . . . . . A 2 ARG HB3 . 30669 1 10 . 1 . 1 2 2 ARG HG2 H 1 1.621 0.009 . . . . . . A 2 ARG HG2 . 30669 1 11 . 1 . 1 2 2 ARG HG3 H 1 1.621 0.009 . . . . . . A 2 ARG HG3 . 30669 1 12 . 1 . 1 2 2 ARG HD2 H 1 3.163 0.006 . . . . . . A 2 ARG HD2 . 30669 1 13 . 1 . 1 2 2 ARG HD3 H 1 3.162 0.008 . . . . . . A 2 ARG HD3 . 30669 1 14 . 1 . 1 2 2 ARG HE H 1 7.679 0.001 . . . . . . A 2 ARG HE . 30669 1 15 . 1 . 1 2 2 ARG CA C 13 54.519 0.000 . . . . . . A 2 ARG CA . 30669 1 16 . 1 . 1 2 2 ARG CB C 13 28.269 0.017 . . . . . . A 2 ARG CB . 30669 1 17 . 1 . 1 2 2 ARG CG C 13 25.393 0.000 . . . . . . A 2 ARG CG . 30669 1 18 . 1 . 1 2 2 ARG CD C 13 40.660 0.000 . . . . . . A 2 ARG CD . 30669 1 19 . 1 . 1 2 2 ARG N N 15 121.724 0.000 . . . . . . A 2 ARG N . 30669 1 20 . 1 . 1 2 2 ARG NE N 15 125.302 0.000 . . . . . . A 2 ARG NE . 30669 1 21 . 1 . 1 3 3 ALA H H 1 8.758 0.002 . . . . . . A 3 ALA H . 30669 1 22 . 1 . 1 3 3 ALA HA H 1 5.694 0.001 . . . . . . A 3 ALA HA . 30669 1 23 . 1 . 1 3 3 ALA HB1 H 1 2.245 0.005 . . . . . . A 3 ALA HB1 . 30669 1 24 . 1 . 1 3 3 ALA HB2 H 1 2.637 0.003 . . . . . . A 3 ALA HB2 . 30669 1 25 . 1 . 1 3 3 ALA HB3 H 1 2.637 0.003 . . . . . . A 3 ALA HB3 . 30669 1 26 . 1 . 1 3 3 ALA CA C 13 51.366 0.000 . . . . . . A 3 ALA CA . 30669 1 27 . 1 . 1 3 3 ALA CB C 13 36.540 0.003 . . . . . . A 3 ALA CB . 30669 1 28 . 1 . 1 3 3 ALA N N 15 121.510 0.000 . . . . . . A 3 ALA N . 30669 1 29 . 1 . 1 4 4 THR H H 1 8.780 0.002 . . . . . . A 4 THR H . 30669 1 30 . 1 . 1 4 4 THR HA H 1 4.483 0.001 . . . . . . A 4 THR HA . 30669 1 31 . 1 . 1 4 4 THR HB H 1 4.483 0.002 . . . . . . A 4 THR HB . 30669 1 32 . 1 . 1 4 4 THR HG21 H 1 1.296 0.002 . . . . . . A 4 THR HG21 . 30669 1 33 . 1 . 1 4 4 THR HG22 H 1 1.296 0.002 . . . . . . A 4 THR HG22 . 30669 1 34 . 1 . 1 4 4 THR HG23 H 1 1.296 0.002 . . . . . . A 4 THR HG23 . 30669 1 35 . 1 . 1 4 4 THR CA C 13 57.971 0.000 . . . . . . A 4 THR CA . 30669 1 36 . 1 . 1 4 4 THR CB C 13 67.875 0.000 . . . . . . A 4 THR CB . 30669 1 37 . 1 . 1 4 4 THR CG2 C 13 19.609 0.000 . . . . . . A 4 THR CG2 . 30669 1 38 . 1 . 1 4 4 THR N N 15 112.986 0.000 . . . . . . A 4 THR N . 30669 1 39 . 1 . 1 5 5 LYS H H 1 8.557 0.000 . . . . . . A 5 LYS H . 30669 1 40 . 1 . 1 5 5 LYS HA H 1 4.514 0.008 . . . . . . A 5 LYS HA . 30669 1 41 . 1 . 1 5 5 LYS HB2 H 1 1.648 0.002 . . . . . . A 5 LYS HB2 . 30669 1 42 . 1 . 1 5 5 LYS HB3 H 1 2.040 0.001 . . . . . . A 5 LYS HB3 . 30669 1 43 . 1 . 1 5 5 LYS HG2 H 1 1.411 0.000 . . . . . . A 5 LYS HG2 . 30669 1 44 . 1 . 1 5 5 LYS HG3 H 1 1.503 0.001 . . . . . . A 5 LYS HG3 . 30669 1 45 . 1 . 1 5 5 LYS HD2 H 1 1.682 0.005 . . . . . . A 5 LYS HD2 . 30669 1 46 . 1 . 1 5 5 LYS HD3 H 1 1.682 0.005 . . . . . . A 5 LYS HD3 . 30669 1 47 . 1 . 1 5 5 LYS HE2 H 1 3.018 0.001 . . . . . . A 5 LYS HE2 . 30669 1 48 . 1 . 1 5 5 LYS HE3 H 1 3.018 0.001 . . . . . . A 5 LYS HE3 . 30669 1 49 . 1 . 1 5 5 LYS HZ1 H 1 7.525 0.001 . . . . . . A 5 LYS HZ1 . 30669 1 50 . 1 . 1 5 5 LYS HZ2 H 1 7.525 0.001 . . . . . . A 5 LYS HZ2 . 30669 1 51 . 1 . 1 5 5 LYS HZ3 H 1 7.525 0.001 . . . . . . A 5 LYS HZ3 . 30669 1 52 . 1 . 1 5 5 LYS CA C 13 52.381 0.000 . . . . . . A 5 LYS CA . 30669 1 53 . 1 . 1 5 5 LYS CB C 13 28.306 0.010 . . . . . . A 5 LYS CB . 30669 1 54 . 1 . 1 5 5 LYS CG C 13 22.141 0.017 . . . . . . A 5 LYS CG . 30669 1 55 . 1 . 1 5 5 LYS CD C 13 26.220 0.000 . . . . . . A 5 LYS CD . 30669 1 56 . 1 . 1 5 5 LYS CE C 13 39.549 0.000 . . . . . . A 5 LYS CE . 30669 1 57 . 1 . 1 5 5 LYS N N 15 119.956 0.000 . . . . . . A 5 LYS N . 30669 1 58 . 1 . 1 6 6 SER H H 1 7.214 0.002 . . . . . . A 6 SER H . 30669 1 59 . 1 . 1 6 6 SER HA H 1 4.349 0.003 . . . . . . A 6 SER HA . 30669 1 60 . 1 . 1 6 6 SER HB2 H 1 3.741 0.003 . . . . . . A 6 SER HB2 . 30669 1 61 . 1 . 1 6 6 SER HB3 H 1 3.879 0.003 . . . . . . A 6 SER HB3 . 30669 1 62 . 1 . 1 6 6 SER CA C 13 54.666 0.000 . . . . . . A 6 SER CA . 30669 1 63 . 1 . 1 6 6 SER CB C 13 62.612 0.009 . . . . . . A 6 SER CB . 30669 1 64 . 1 . 1 6 6 SER N N 15 113.722 0.000 . . . . . . A 6 SER N . 30669 1 65 . 1 . 1 7 7 ILE H H 1 8.243 0.003 . . . . . . A 7 ILE H . 30669 1 66 . 1 . 1 7 7 ILE HA H 1 4.275 0.001 . . . . . . A 7 ILE HA . 30669 1 67 . 1 . 1 7 7 ILE HB H 1 1.775 0.002 . . . . . . A 7 ILE HB . 30669 1 68 . 1 . 1 7 7 ILE HG12 H 1 1.041 0.005 . . . . . . A 7 ILE HG12 . 30669 1 69 . 1 . 1 7 7 ILE HG13 H 1 1.438 0.005 . . . . . . A 7 ILE HG13 . 30669 1 70 . 1 . 1 7 7 ILE HG21 H 1 0.821 0.003 . . . . . . A 7 ILE HG21 . 30669 1 71 . 1 . 1 7 7 ILE HG22 H 1 0.821 0.003 . . . . . . A 7 ILE HG22 . 30669 1 72 . 1 . 1 7 7 ILE HG23 H 1 0.821 0.003 . . . . . . A 7 ILE HG23 . 30669 1 73 . 1 . 1 7 7 ILE HD11 H 1 0.823 0.003 . . . . . . A 7 ILE HD11 . 30669 1 74 . 1 . 1 7 7 ILE HD12 H 1 0.823 0.003 . . . . . . A 7 ILE HD12 . 30669 1 75 . 1 . 1 7 7 ILE HD13 H 1 0.823 0.003 . . . . . . A 7 ILE HD13 . 30669 1 76 . 1 . 1 7 7 ILE CA C 13 55.092 0.000 . . . . . . A 7 ILE CA . 30669 1 77 . 1 . 1 7 7 ILE CB C 13 36.698 0.000 . . . . . . A 7 ILE CB . 30669 1 78 . 1 . 1 7 7 ILE CG1 C 13 24.268 0.005 . . . . . . A 7 ILE CG1 . 30669 1 79 . 1 . 1 7 7 ILE CG2 C 13 14.253 0.000 . . . . . . A 7 ILE CG2 . 30669 1 80 . 1 . 1 7 7 ILE CD1 C 13 10.027 0.000 . . . . . . A 7 ILE CD1 . 30669 1 81 . 1 . 1 7 7 ILE N N 15 119.139 0.000 . . . . . . A 7 ILE N . 30669 1 82 . 1 . 1 8 8 PRO HA H 1 5.081 0.004 . . . . . . A 8 PRO HA . 30669 1 83 . 1 . 1 8 8 PRO HB2 H 1 2.013 0.003 . . . . . . A 8 PRO HB2 . 30669 1 84 . 1 . 1 8 8 PRO HB3 H 1 2.438 0.003 . . . . . . A 8 PRO HB3 . 30669 1 85 . 1 . 1 8 8 PRO HG2 H 1 1.799 0.005 . . . . . . A 8 PRO HG2 . 30669 1 86 . 1 . 1 8 8 PRO HG3 H 1 1.940 0.004 . . . . . . A 8 PRO HG3 . 30669 1 87 . 1 . 1 8 8 PRO HD2 H 1 3.529 0.007 . . . . . . A 8 PRO HD2 . 30669 1 88 . 1 . 1 8 8 PRO HD3 H 1 3.529 0.007 . . . . . . A 8 PRO HD3 . 30669 1 89 . 1 . 1 8 8 PRO CA C 13 59.558 0.000 . . . . . . A 8 PRO CA . 30669 1 90 . 1 . 1 8 8 PRO CB C 13 30.346 0.013 . . . . . . A 8 PRO CB . 30669 1 91 . 1 . 1 8 8 PRO CG C 13 22.012 0.001 . . . . . . A 8 PRO CG . 30669 1 92 . 1 . 1 8 8 PRO CD C 13 47.252 0.000 . . . . . . A 8 PRO CD . 30669 1 93 . 1 . 1 9 9 PRO HA H 1 4.029 0.002 . . . . . . A 9 PRO HA . 30669 1 94 . 1 . 1 9 9 PRO HB2 H 1 1.483 0.005 . . . . . . A 9 PRO HB2 . 30669 1 95 . 1 . 1 9 9 PRO HB3 H 1 2.220 0.004 . . . . . . A 9 PRO HB3 . 30669 1 96 . 1 . 1 9 9 PRO HG2 H 1 2.108 0.001 . . . . . . A 9 PRO HG2 . 30669 1 97 . 1 . 1 9 9 PRO HG3 H 1 2.111 0.003 . . . . . . A 9 PRO HG3 . 30669 1 98 . 1 . 1 9 9 PRO HD2 H 1 3.689 0.003 . . . . . . A 9 PRO HD2 . 30669 1 99 . 1 . 1 9 9 PRO HD3 H 1 3.754 0.002 . . . . . . A 9 PRO HD3 . 30669 1 100 . 1 . 1 9 9 PRO CA C 13 60.579 0.000 . . . . . . A 9 PRO CA . 30669 1 101 . 1 . 1 9 9 PRO CB C 13 29.625 0.030 . . . . . . A 9 PRO CB . 30669 1 102 . 1 . 1 9 9 PRO CG C 13 24.693 0.000 . . . . . . A 9 PRO CG . 30669 1 103 . 1 . 1 9 9 PRO CD C 13 47.928 0.006 . . . . . . A 9 PRO CD . 30669 1 104 . 1 . 1 10 10 ARG H H 1 7.304 0.001 . . . . . . A 10 ARG H . 30669 1 105 . 1 . 1 10 10 ARG HA H 1 4.315 0.003 . . . . . . A 10 ARG HA . 30669 1 106 . 1 . 1 10 10 ARG HB2 H 1 1.457 0.005 . . . . . . A 10 ARG HB2 . 30669 1 107 . 1 . 1 10 10 ARG HB3 H 1 1.457 0.005 . . . . . . A 10 ARG HB3 . 30669 1 108 . 1 . 1 10 10 ARG HG2 H 1 1.254 0.004 . . . . . . A 10 ARG HG2 . 30669 1 109 . 1 . 1 10 10 ARG HG3 H 1 1.372 0.006 . . . . . . A 10 ARG HG3 . 30669 1 110 . 1 . 1 10 10 ARG HD2 H 1 3.030 0.002 . . . . . . A 10 ARG HD2 . 30669 1 111 . 1 . 1 10 10 ARG HD3 H 1 3.030 0.001 . . . . . . A 10 ARG HD3 . 30669 1 112 . 1 . 1 10 10 ARG HE H 1 6.971 0.001 . . . . . . A 10 ARG HE . 30669 1 113 . 1 . 1 10 10 ARG CA C 13 51.285 0.000 . . . . . . A 10 ARG CA . 30669 1 114 . 1 . 1 10 10 ARG CB C 13 29.716 0.000 . . . . . . A 10 ARG CB . 30669 1 115 . 1 . 1 10 10 ARG CG C 13 24.278 0.003 . . . . . . A 10 ARG CG . 30669 1 116 . 1 . 1 10 10 ARG CD C 13 40.527 0.000 . . . . . . A 10 ARG CD . 30669 1 117 . 1 . 1 10 10 ARG N N 15 119.221 0.000 . . . . . . A 10 ARG N . 30669 1 118 . 1 . 1 10 10 ARG NE N 15 124.894 0.000 . . . . . . A 10 ARG NE . 30669 1 119 . 1 . 1 11 11 ALA H H 1 8.599 0.002 . . . . . . A 11 ALA H . 30669 1 120 . 1 . 1 11 11 ALA HA H 1 5.414 0.009 . . . . . . A 11 ALA HA . 30669 1 121 . 1 . 1 11 11 ALA HB1 H 1 2.973 0.004 . . . . . . A 11 ALA HB1 . 30669 1 122 . 1 . 1 11 11 ALA HB2 H 1 3.160 0.004 . . . . . . A 11 ALA HB2 . 30669 1 123 . 1 . 1 11 11 ALA HB3 H 1 3.160 0.004 . . . . . . A 11 ALA HB2 . 30669 1 124 . 1 . 1 11 11 ALA CA C 13 50.886 0.000 . . . . . . A 11 ALA CA . 30669 1 125 . 1 . 1 11 11 ALA CB C 13 25.800 0.009 . . . . . . A 11 ALA CB . 30669 1 126 . 1 . 1 11 11 ALA N N 15 118.043 0.000 . . . . . . A 11 ALA N . 30669 1 127 . 1 . 1 12 12 PHE H H 1 8.902 0.001 . . . . . . A 12 PHE H . 30669 1 128 . 1 . 1 12 12 PHE HA H 1 4.956 0.002 . . . . . . A 12 PHE HA . 30669 1 129 . 1 . 1 12 12 PHE HB2 H 1 2.963 0.002 . . . . . . A 12 PHE HB2 . 30669 1 130 . 1 . 1 12 12 PHE HB3 H 1 3.410 0.005 . . . . . . A 12 PHE HB3 . 30669 1 131 . 1 . 1 12 12 PHE HD1 H 1 7.219 0.002 . . . . . . A 12 PHE HD1 . 30669 1 132 . 1 . 1 12 12 PHE HD2 H 1 7.219 0.002 . . . . . . A 12 PHE HD2 . 30669 1 133 . 1 . 1 12 12 PHE HE1 H 1 7.176 0.002 . . . . . . A 12 PHE HE1 . 30669 1 134 . 1 . 1 12 12 PHE HE2 H 1 7.176 0.002 . . . . . . A 12 PHE HE2 . 30669 1 135 . 1 . 1 12 12 PHE CA C 13 54.198 0.000 . . . . . . A 12 PHE CA . 30669 1 136 . 1 . 1 12 12 PHE CB C 13 36.964 0.023 . . . . . . A 12 PHE CB . 30669 1 137 . 1 . 1 12 12 PHE CD2 C 13 129.193 0.000 . . . . . . A 12 PHE CD2 . 30669 1 138 . 1 . 1 12 12 PHE CE2 C 13 128.380 0.000 . . . . . . A 12 PHE CE2 . 30669 1 139 . 1 . 1 12 12 PHE N N 15 121.756 0.000 . . . . . . A 12 PHE N . 30669 1 140 . 1 . 1 13 13 PRO HA H 1 4.416 0.003 . . . . . . A 13 PRO HA . 30669 1 141 . 1 . 1 13 13 PRO HB2 H 1 2.026 0.002 . . . . . . A 13 PRO HB2 . 30669 1 142 . 1 . 1 13 13 PRO HB3 H 1 2.466 0.002 . . . . . . A 13 PRO HB3 . 30669 1 143 . 1 . 1 13 13 PRO HG2 H 1 2.100 0.003 . . . . . . A 13 PRO HG2 . 30669 1 144 . 1 . 1 13 13 PRO HG3 H 1 2.215 0.001 . . . . . . A 13 PRO HG3 . 30669 1 145 . 1 . 1 13 13 PRO HD2 H 1 4.078 0.004 . . . . . . A 13 PRO HD2 . 30669 1 146 . 1 . 1 13 13 PRO HD3 H 1 4.078 0.004 . . . . . . A 13 PRO HD3 . 30669 1 147 . 1 . 1 13 13 PRO CA C 13 62.751 0.000 . . . . . . A 13 PRO CA . 30669 1 148 . 1 . 1 13 13 PRO CB C 13 29.147 0.000 . . . . . . A 13 PRO CB . 30669 1 149 . 1 . 1 13 13 PRO CG C 13 24.993 0.018 . . . . . . A 13 PRO CG . 30669 1 150 . 1 . 1 13 13 PRO CD C 13 48.579 0.000 . . . . . . A 13 PRO CD . 30669 1 151 . 1 . 1 14 14 ASP H H 1 7.822 0.001 . . . . . . A 14 ASP H . 30669 1 152 . 1 . 1 14 14 ASP HA H 1 4.531 0.002 . . . . . . A 14 ASP HA . 30669 1 153 . 1 . 1 14 14 ASP HB2 H 1 2.736 0.001 . . . . . . A 14 ASP HB2 . 30669 1 154 . 1 . 1 14 14 ASP HB3 H 1 3.130 0.002 . . . . . . A 14 ASP HB3 . 30669 1 155 . 1 . 1 14 14 ASP CA C 13 50.680 0.000 . . . . . . A 14 ASP CA . 30669 1 156 . 1 . 1 14 14 ASP CB C 13 36.353 0.009 . . . . . . A 14 ASP CB . 30669 1 157 . 1 . 1 14 14 ASP N N 15 113.717 0.000 . . . . . . A 14 ASP N . 30669 1 158 . 2 . 2 1 1 WMH C C 13 44.166 0.019 . . . . . . A 101 WMH C . 30669 1 159 . 2 . 2 1 1 WMH H2 H 1 4.535 0.004 . . . . . . A 101 WMH H2 . 30669 1 160 . 2 . 2 1 1 WMH H1 H 1 4.309 0.003 . . . . . . A 101 WMH H1 . 30669 1 161 . 2 . 2 1 1 WMH H5 H 1 7.420 0.000 . . . . . . A 101 WMH H5 . 30669 1 stop_ save_