################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4993 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 $Sample_1 . 4993 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 ACE CH3 C 13 22.504 0.000 . 1 . . . . 1 ACE CA . 4993 1 2 . 1 1 1 1 ACE H1 H 1 2.222 0.000 . 1 . . . . 1 ACE QA . 4993 1 3 . 1 1 1 1 ACE H2 H 1 2.222 0.000 . 1 . . . . 1 ACE QA . 4993 1 4 . 1 1 1 1 ACE H3 H 1 2.222 0.000 . 1 . . . . 1 ACE QA . 4993 1 5 . 1 1 2 2 TRP H H 1 8.781 0.000 . 1 . . . . 2 TRP H . 4993 1 6 . 1 1 2 2 TRP HA H 1 4.449 0.000 . 1 . . . . 2 TRP HA . 4993 1 7 . 1 1 2 2 TRP HB2 H 1 3.295 0.000 . 2 . . . . 2 TRP HB2 . 4993 1 8 . 1 1 2 2 TRP HB3 H 1 3.363 0.000 . 2 . . . . 2 TRP HB3 . 4993 1 9 . 1 1 2 2 TRP HD1 H 1 7.553 0.000 . 1 . . . . 2 TRP HD1 . 4993 1 10 . 1 1 2 2 TRP HE1 H 1 10.717 0.000 . 1 . . . . 2 TRP HE1 . 4993 1 11 . 1 1 2 2 TRP HE3 H 1 7.497 0.000 . 1 . . . . 2 TRP HE3 . 4993 1 12 . 1 1 2 2 TRP HZ2 H 1 7.544 0.000 . 1 . . . . 2 TRP HZ2 . 4993 1 13 . 1 1 2 2 TRP HZ3 H 1 6.994 0.000 . 1 . . . . 2 TRP HZ3 . 4993 1 14 . 1 1 2 2 TRP HH2 H 1 7.131 0.000 . 1 . . . . 2 TRP HH2 . 4993 1 15 . 1 1 2 2 TRP CA C 13 57.467 0.000 . 1 . . . . 2 TRP CA . 4993 1 16 . 1 1 2 2 TRP CB C 13 27.014 0.015 . 1 . . . . 2 TRP CB . 4993 1 17 . 1 1 2 2 TRP CD1 C 13 124.607 0.000 . 1 . . . . 2 TRP CD1 . 4993 1 18 . 1 1 2 2 TRP CE3 C 13 117.397 0.000 . 1 . . . . 2 TRP CE3 . 4993 1 19 . 1 1 2 2 TRP CZ2 C 13 112.033 0.000 . 1 . . . . 2 TRP CZ2 . 4993 1 20 . 1 1 2 2 TRP CZ3 C 13 118.560 0.000 . 1 . . . . 2 TRP CZ3 . 4993 1 21 . 1 1 2 2 TRP CH2 C 13 125.619 0.000 . 1 . . . . 2 TRP CH2 . 4993 1 22 . 1 1 2 2 TRP N N 15 128.321 0.000 . 1 . . . . 2 TRP N . 4993 1 23 . 1 1 2 2 TRP NE1 N 15 130.196 0.000 . 1 . . . . 2 TRP NE1 . 4993 1 24 . 1 1 3 3 ILE H H 1 8.459 0.000 . 1 . . . . 3 ILE H . 4993 1 25 . 1 1 3 3 ILE HA H 1 3.835 0.000 . 1 . . . . 3 ILE HA . 4993 1 26 . 1 1 3 3 ILE HB H 1 1.898 0.000 . 1 . . . . 3 ILE HB . 4993 1 27 . 1 1 3 3 ILE HG12 H 1 1.178 0.000 . 2 . . . . 3 ILE HG12 . 4993 1 28 . 1 1 3 3 ILE HG13 H 1 1.494 0.000 . 2 . . . . 3 ILE HG13 . 4993 1 29 . 1 1 3 3 ILE HG21 H 1 0.920 0.000 . 1 . . . . 3 ILE QG2 . 4993 1 30 . 1 1 3 3 ILE HG22 H 1 0.920 0.000 . 1 . . . . 3 ILE QG2 . 4993 1 31 . 1 1 3 3 ILE HG23 H 1 0.920 0.000 . 1 . . . . 3 ILE QG2 . 4993 1 32 . 1 1 3 3 ILE HD11 H 1 0.912 0.000 . 1 . . . . 3 ILE QD1 . 4993 1 33 . 1 1 3 3 ILE HD12 H 1 0.912 0.000 . 1 . . . . 3 ILE QD1 . 4993 1 34 . 1 1 3 3 ILE HD13 H 1 0.912 0.000 . 1 . . . . 3 ILE QD1 . 4993 1 35 . 1 1 3 3 ILE CA C 13 61.577 0.000 . 1 . . . . 3 ILE CA . 4993 1 36 . 1 1 3 3 ILE CB C 13 34.085 0.000 . 1 . . . . 3 ILE CB . 4993 1 37 . 1 1 3 3 ILE CG1 C 13 26.385 0.000 . 1 . . . . 3 ILE CG1 . 4993 1 38 . 1 1 3 3 ILE CG2 C 13 64.906 0.000 . 1 . . . . 3 ILE CG2 . 4993 1 39 . 1 1 3 3 ILE CD1 C 13 14.981 0.000 . 1 . . . . 3 ILE CD1 . 4993 1 40 . 1 1 3 3 ILE N N 15 118.242 0.000 . 1 . . . . 3 ILE N . 4993 1 41 . 1 1 4 4 GLN H H 1 8.195 0.000 . 1 . . . . 4 GLN H . 4993 1 42 . 1 1 4 4 GLN HA H 1 4.013 0.000 . 1 . . . . 4 GLN HA . 4993 1 43 . 1 1 4 4 GLN HB2 H 1 2.242 0.000 . 2 . . . . 4 GLN HB2 . 4993 1 44 . 1 1 4 4 GLN HB3 H 1 2.135 0.000 . 2 . . . . 4 GLN HB3 . 4993 1 45 . 1 1 4 4 GLN HG2 H 1 2.516 0.000 . 1 . . . . 4 GLN HG2 . 4993 1 46 . 1 1 4 4 GLN HG3 H 1 2.516 0.000 . 1 . . . . 4 GLN HG3 . 4993 1 47 . 1 1 4 4 GLN HE21 H 1 7.601 0.000 . 2 . . . . 4 GLN HE21 . 4993 1 48 . 1 1 4 4 GLN HE22 H 1 6.911 0.000 . 2 . . . . 4 GLN HE22 . 4993 1 49 . 1 1 4 4 GLN CA C 13 57.517 0.000 . 1 . . . . 4 GLN CA . 4993 1 50 . 1 1 4 4 GLN CB C 13 25.546 0.007 . 1 . . . . 4 GLN CB . 4993 1 51 . 1 1 4 4 GLN CG C 13 31.713 0.000 . 1 . . . . 4 GLN CG . 4993 1 52 . 1 1 4 4 GLN N N 15 116.367 0.000 . 1 . . . . 4 GLN N . 4993 1 53 . 1 1 4 4 GLN NE2 N 15 111.679 0.000 . 1 . . . . 4 GLN NE2 . 4993 1 54 . 1 1 5 5 DIV H H 1 7.916 0.000 . 1 . . . . 5 DIV H . 4993 1 55 . 1 1 5 5 DIV HB11 H 1 2.327 0.000 . 2 . . . . 5 DIV HB12 . 4993 1 56 . 1 1 5 5 DIV HB12 H 1 1.882 0.000 . 2 . . . . 5 DIV HB13 . 4993 1 57 . 1 1 5 5 DIV CB1 C 13 25.641 0.000 . 1 . . . . 5 DIV CB1 . 4993 1 58 . 1 1 5 5 DIV CB2 C 13 22.414 0.000 . 1 . . . . 5 DIV CB2 . 4993 1 59 . 1 1 5 5 DIV CG1 C 13 62.186 0.000 . 1 . . . . 5 DIV CG1 . 4993 1 60 . 1 1 5 5 DIV N N 15 126.524 0.000 . 1 . . . . 5 DIV N . 4993 1 61 . 1 1 5 5 DIV HB21 H 1 1.603 0.000 . 1 . . . . 5 DIV QB2 . 4993 1 62 . 1 1 5 5 DIV HB22 H 1 1.603 0.000 . 1 . . . . 5 DIV QB2 . 4993 1 63 . 1 1 5 5 DIV HB23 H 1 1.603 0.000 . 1 . . . . 5 DIV QB2 . 4993 1 64 . 1 1 5 5 DIV HG11 H 1 0.899 0.000 . 1 . . . . 5 DIV QG1 . 4993 1 65 . 1 1 5 5 DIV HG12 H 1 0.899 0.000 . 1 . . . . 5 DIV QG1 . 4993 1 66 . 1 1 5 5 DIV HG13 H 1 0.899 0.000 . 1 . . . . 5 DIV QG1 . 4993 1 67 . 1 1 6 6 ILE HA H 1 3.879 0.000 . 1 . . . . 6 ILE HA . 4993 1 68 . 1 1 6 6 ILE HB H 1 2.084 0.000 . 1 . . . . 6 ILE HB . 4993 1 69 . 1 1 6 6 ILE HG12 H 1 1.466 0.000 . 2 . . . . 6 ILE HG12 . 4993 1 70 . 1 1 6 6 ILE HG13 H 1 1.931 0.000 . 2 . . . . 6 ILE HG13 . 4993 1 71 . 1 1 6 6 ILE HG21 H 1 1.093 0.000 . 1 . . . . 6 ILE QG2 . 4993 1 72 . 1 1 6 6 ILE HG22 H 1 1.093 0.000 . 1 . . . . 6 ILE QG2 . 4993 1 73 . 1 1 6 6 ILE HG23 H 1 1.093 0.000 . 1 . . . . 6 ILE QG2 . 4993 1 74 . 1 1 6 6 ILE HD11 H 1 1.029 0.000 . 1 . . . . 6 ILE QD1 . 4993 1 75 . 1 1 6 6 ILE HD12 H 1 1.029 0.000 . 1 . . . . 6 ILE QD1 . 4993 1 76 . 1 1 6 6 ILE HD13 H 1 1.029 0.000 . 1 . . . . 6 ILE QD1 . 4993 1 77 . 1 1 6 6 ILE CA C 13 61.896 0.000 . 1 . . . . 6 ILE CA . 4993 1 78 . 1 1 6 6 ILE CB C 13 35.444 0.000 . 1 . . . . 6 ILE CB . 4993 1 79 . 1 1 6 6 ILE CG1 C 13 26.695 0.021 . 1 . . . . 6 ILE CG1 . 4993 1 80 . 1 1 6 6 ILE CG2 C 13 15.543 0.000 . 1 . . . . 6 ILE CG2 . 4993 1 81 . 1 1 6 6 ILE CD1 C 13 65.809 0.000 . 1 . . . . 6 ILE CD1 . 4993 1 82 . 1 1 6 6 ILE N N 15 114.023 0.000 . 1 . . . . 6 ILE N . 4993 1 83 . 1 1 7 7 THR H H 1 8.209 0.000 . 1 . . . . 7 THR H . 4993 1 84 . 1 1 7 7 THR HA H 1 3.845 0.000 . 1 . . . . 7 THR HA . 4993 1 85 . 1 1 7 7 THR HB H 1 4.387 0.000 . 1 . . . . 7 THR HB . 4993 1 86 . 1 1 7 7 THR HG21 H 1 1.338 0.000 . 1 . . . . 7 THR QG2 . 4993 1 87 . 1 1 7 7 THR HG22 H 1 1.338 0.000 . 1 . . . . 7 THR QG2 . 4993 1 88 . 1 1 7 7 THR HG23 H 1 1.338 0.000 . 1 . . . . 7 THR QG2 . 4993 1 89 . 1 1 7 7 THR CA C 13 65.423 0.000 . 1 . . . . 7 THR CA . 4993 1 90 . 1 1 7 7 THR CB C 13 66.065 0.000 . 1 . . . . 7 THR CB . 4993 1 91 . 1 1 7 7 THR CG2 C 13 18.812 0.000 . 1 . . . . 7 THR CG2 . 4993 1 92 . 1 1 7 7 THR N N 15 122.383 0.000 . 1 . . . . 7 THR N . 4993 1 93 . 1 1 8 8 AIB H H 1 7.872 0.000 . 1 . . . . 8 AIB H . 4993 1 94 . 1 1 8 8 AIB CB1 C 13 26.858 0.000 . 1 . . . . 8 AIB CB1 . 4993 1 95 . 1 1 8 8 AIB CB2 C 13 22.239 0.000 . 1 . . . . 8 AIB CB2 . 4993 1 96 . 1 1 8 8 AIB N N 15 130.275 0.000 . 1 . . . . 8 AIB N . 4993 1 97 . 1 1 8 8 AIB HB11 H 1 1.658 0.000 . 2 . . . . 8 AIB QB1 . 4993 1 98 . 1 1 8 8 AIB HB12 H 1 1.658 0.000 . 2 . . . . 8 AIB QB1 . 4993 1 99 . 1 1 8 8 AIB HB13 H 1 1.658 0.000 . 2 . . . . 8 AIB QB1 . 4993 1 100 . 1 1 8 8 AIB HB21 H 1 1.634 0.000 . 2 . . . . 8 AIB QB2 . 4993 1 101 . 1 1 8 8 AIB HB22 H 1 1.634 0.000 . 2 . . . . 8 AIB QB2 . 4993 1 102 . 1 1 8 8 AIB HB23 H 1 1.634 0.000 . 2 . . . . 8 AIB QB2 . 4993 1 103 . 1 1 9 9 LEU H H 1 7.492 0.000 . 1 . . . . 9 LEU H . 4993 1 104 . 1 1 9 9 LEU HA H 1 4.301 0.000 . 1 . . . . 9 LEU HA . 4993 1 105 . 1 1 9 9 LEU HB2 H 1 1.931 0.000 . 2 . . . . 9 LEU HB2 . 4993 1 106 . 1 1 9 9 LEU HB3 H 1 1.671 0.000 . 2 . . . . 9 LEU HB3 . 4993 1 107 . 1 1 9 9 LEU HG H 1 2.016 0.000 . 1 . . . . 9 LEU HG . 4993 1 108 . 1 1 9 9 LEU HD11 H 1 0.983 0.000 . 2 . . . . 9 LEU QD1 . 4993 1 109 . 1 1 9 9 LEU HD12 H 1 0.983 0.000 . 2 . . . . 9 LEU QD1 . 4993 1 110 . 1 1 9 9 LEU HD13 H 1 0.983 0.000 . 2 . . . . 9 LEU QD1 . 4993 1 111 . 1 1 9 9 LEU HD21 H 1 0.956 0.000 . 2 . . . . 9 LEU QD2 . 4993 1 112 . 1 1 9 9 LEU HD22 H 1 0.956 0.000 . 2 . . . . 9 LEU QD2 . 4993 1 113 . 1 1 9 9 LEU HD23 H 1 0.956 0.000 . 2 . . . . 9 LEU QD2 . 4993 1 114 . 1 1 9 9 LEU CA C 13 53.524 0.000 . 1 . . . . 9 LEU CA . 4993 1 115 . 1 1 9 9 LEU CB C 13 40.867 0.000 . 1 . . . . 9 LEU CB . 4993 1 116 . 1 1 9 9 LEU CG C 13 24.345 0.000 . 1 . . . . 9 LEU CG . 4993 1 117 . 1 1 9 9 LEU CD1 C 13 22.842 0.000 . 1 . . . . 9 LEU CD1 . 4993 1 118 . 1 1 9 9 LEU CD2 C 13 20.972 0.000 . 1 . . . . 9 LEU CD2 . 4993 1 119 . 1 1 9 9 LEU N N 15 114.546 0.000 . 1 . . . . 9 LEU N . 4993 1 120 . 1 1 10 10 AIB H H 1 8.195 0.000 . 1 . . . . 10 AIB H . 4993 1 121 . 1 1 10 10 AIB CB1 C 13 23.257 0.000 . 1 . . . . 10 AIB CB1 . 4993 1 122 . 1 1 10 10 AIB CB2 C 13 25.567 0.000 . 1 . . . . 10 AIB CB2 . 4993 1 123 . 1 1 10 10 AIB N N 15 131.994 0.000 . 1 . . . . 10 AIB N . 4993 1 124 . 1 1 10 10 AIB HB11 H 1 1.706 0.000 . 2 . . . . 10 AIB QB1 . 4993 1 125 . 1 1 10 10 AIB HB12 H 1 1.706 0.000 . 2 . . . . 10 AIB QB1 . 4993 1 126 . 1 1 10 10 AIB HB13 H 1 1.706 0.000 . 2 . . . . 10 AIB QB1 . 4993 1 127 . 1 1 10 10 AIB HB21 H 1 1.612 0.000 . 2 . . . . 10 AIB QB2 . 4993 1 128 . 1 1 10 10 AIB HB22 H 1 1.612 0.000 . 2 . . . . 10 AIB QB2 . 4993 1 129 . 1 1 10 10 AIB HB23 H 1 1.612 0.000 . 2 . . . . 10 AIB QB2 . 4993 1 130 . 1 1 11 11 HYP HB2 H 1 2.082 0.000 . 2 . . . . 11 HYP HB2 . 4993 1 131 . 1 1 11 11 HYP HB3 H 1 2.546 0.000 . 2 . . . . 11 HYP HB3 . 4993 1 132 . 1 1 11 11 HYP HD22 H 1 3.635 0.000 . 2 . . . . 11 HYP HD2 . 4993 1 133 . 1 1 11 11 HYP HD23 H 1 4.193 0.000 . 2 . . . . 11 HYP HD3 . 4993 1 134 . 1 1 11 11 HYP CB C 13 36.150 0.013 . 1 . . . . 11 HYP CB . 4993 1 135 . 1 1 11 11 HYP CD C 13 57.073 0.008 . 1 . . . . 11 HYP CD . 4993 1 136 . 1 1 12 12 GLN H H 1 8.466 0.000 . 1 . . . . 12 GLN H . 4993 1 137 . 1 1 12 12 GLN HA H 1 4.526 0.000 . 1 . . . . 12 GLN HA . 4993 1 138 . 1 1 12 12 GLN HB2 H 1 2.128 0.000 . 1 . . . . 12 GLN HB2 . 4993 1 139 . 1 1 12 12 GLN HB3 H 1 2.128 0.000 . 1 . . . . 12 GLN HB3 . 4993 1 140 . 1 1 12 12 GLN HG2 H 1 2.516 0.000 . 2 . . . . 12 GLN HG2 . 4993 1 141 . 1 1 12 12 GLN HG3 H 1 2.439 0.000 . 2 . . . . 12 GLN HG3 . 4993 1 142 . 1 1 12 12 GLN HE21 H 1 7.491 0.000 . 2 . . . . 12 GLN HE21 . 4993 1 143 . 1 1 12 12 GLN HE22 H 1 6.728 0.000 . 2 . . . . 12 GLN HE22 . 4993 1 144 . 1 1 12 12 GLN CA C 13 52.602 0.000 . 1 . . . . 12 GLN CA . 4993 1 145 . 1 1 12 12 GLN CB C 13 26.388 0.004 . 1 . . . . 12 GLN CB . 4993 1 146 . 1 1 12 12 GLN CG C 13 31.420 0.000 . 1 . . . . 12 GLN CG . 4993 1 147 . 1 1 12 12 GLN N N 15 113.085 0.000 . 1 . . . . 12 GLN N . 4993 1 148 . 1 1 12 12 GLN NE2 N 15 110.194 0.000 . 1 . . . . 12 GLN NE2 . 4993 1 149 . 1 1 13 13 AIB H H 1 7.791 0.000 . 1 . . . . 13 AIB H . 4993 1 150 . 1 1 13 13 AIB CB1 C 13 24.065 0.000 . 1 . . . . 13 AIB CB1 . 4993 1 151 . 1 1 13 13 AIB CB2 C 13 25.769 0.000 . 1 . . . . 13 AIB CB2 . 4993 1 152 . 1 1 13 13 AIB N N 15 131.447 0.000 . 1 . . . . 13 AIB N . 4993 1 153 . 1 1 13 13 AIB HB11 H 1 1.672 0.000 . 2 . . . . 13 AIB QB1 . 4993 1 154 . 1 1 13 13 AIB HB12 H 1 1.672 0.000 . 2 . . . . 13 AIB QB1 . 4993 1 155 . 1 1 13 13 AIB HB13 H 1 1.672 0.000 . 2 . . . . 13 AIB QB1 . 4993 1 156 . 1 1 13 13 AIB HB21 H 1 1.579 0.000 . 2 . . . . 13 AIB QB2 . 4993 1 157 . 1 1 13 13 AIB HB22 H 1 1.579 0.000 . 2 . . . . 13 AIB QB2 . 4993 1 158 . 1 1 13 13 AIB HB23 H 1 1.579 0.000 . 2 . . . . 13 AIB QB2 . 4993 1 159 . 1 1 14 14 HYP HB2 H 1 2.014 0.000 . 2 . . . . 14 HYP HB2 . 4993 1 160 . 1 1 14 14 HYP HB3 H 1 2.485 0.000 . 2 . . . . 14 HYP HB3 . 4993 1 161 . 1 1 14 14 HYP HD22 H 1 3.635 0.000 . 2 . . . . 14 HYP HD2 . 4993 1 162 . 1 1 14 14 HYP HD23 H 1 3.835 0.000 . 2 . . . . 14 HYP HD3 . 4993 1 163 . 1 1 14 14 HYP CB C 13 36.990 0.000 . 1 . . . . 14 HYP CB . 4993 1 164 . 1 1 14 14 HYP CD C 13 56.561 0.000 . 1 . . . . 14 HYP CD . 4993 1 165 . 1 1 15 15 AIB H H 1 8.158 0.000 . 1 . . . . 15 AIB H . 4993 1 166 . 1 1 15 15 AIB CB1 C 13 23.222 0.000 . 1 . . . . 15 AIB CB1 . 4993 1 167 . 1 1 15 15 AIB CB2 C 13 24.961 0.000 . 1 . . . . 15 AIB CB2 . 4993 1 168 . 1 1 15 15 AIB N N 15 129.024 0.000 . 1 . . . . 15 AIB N . 4993 1 169 . 1 1 15 15 AIB HB11 H 1 1.641 0.000 . 2 . . . . 15 AIB QB1 . 4993 1 170 . 1 1 15 15 AIB HB12 H 1 1.641 0.000 . 2 . . . . 15 AIB QB1 . 4993 1 171 . 1 1 15 15 AIB HB13 H 1 1.641 0.000 . 2 . . . . 15 AIB QB1 . 4993 1 172 . 1 1 15 15 AIB HB21 H 1 1.532 0.000 . 2 . . . . 15 AIB QB2 . 4993 1 173 . 1 1 15 15 AIB HB22 H 1 1.532 0.000 . 2 . . . . 15 AIB QB2 . 4993 1 174 . 1 1 15 15 AIB HB23 H 1 1.532 0.000 . 2 . . . . 15 AIB QB2 . 4993 1 175 . 1 1 16 16 PRO HA H 1 4.348 0.000 . 1 . . . . 16 PRO HA . 4993 1 176 . 1 1 16 16 PRO HB2 H 1 0.987 0.000 . 2 . . . . 16 PRO HB2 . 4993 1 177 . 1 1 16 16 PRO HB3 H 1 1.947 0.000 . 2 . . . . 16 PRO HB3 . 4993 1 178 . 1 1 16 16 PRO HD2 H 1 3.985 0.000 . 2 . . . . 16 PRO HD2 . 4993 1 179 . 1 1 16 16 PRO HD3 H 1 3.769 0.000 . 2 . . . . 16 PRO HD3 . 4993 1 180 . 1 1 16 16 PRO CA C 13 62.382 0.000 . 1 . . . . 16 PRO CA . 4993 1 181 . 1 1 16 16 PRO CB C 13 28.716 0.013 . 1 . . . . 16 PRO CB . 4993 1 182 . 1 1 16 16 PRO CD C 13 48.423 0.000 . 1 . . . . 16 PRO CD . 4993 1 183 . 1 1 17 17 PHL H H 1 7.180 0.000 . 1 . . . . 17 PHL H . 4993 1 184 . 1 1 17 17 PHL H2 H 1 3.748 0.000 . 1 . . . . 17 PHL H2 . 4993 1 185 . 1 1 17 17 PHL HA H 1 4.210 0.000 . 1 . . . . 17 PHL HA . 4993 1 186 . 1 1 17 17 PHL HB2 H 1 2.673 0.000 . 2 . . . . 17 PHL HB2 . 4993 1 187 . 1 1 17 17 PHL HB3 H 1 3.183 0.000 . 2 . . . . 17 PHL HB3 . 4993 1 188 . 1 1 17 17 PHL HD1 H 1 7.449 0.000 . 1 . . . . 17 PHL HD1 . 4993 1 189 . 1 1 17 17 PHL HD2 H 1 7.449 0.000 . 1 . . . . 17 PHL HD2 . 4993 1 190 . 1 1 17 17 PHL HE1 H 1 7.360 0.000 . 1 . . . . 17 PHL HE1 . 4993 1 191 . 1 1 17 17 PHL HE2 H 1 7.360 0.000 . 1 . . . . 17 PHL HE2 . 4993 1 192 . 1 1 17 17 PHL HZ H 1 7.134 0.000 . 1 . . . . 17 PHL HZ . 4993 1 193 . 1 1 17 17 PHL C C 13 64.279 0.000 . 1 . . . . 17 PHL C . 4993 1 194 . 1 1 17 17 PHL CA C 13 53.457 0.000 . 1 . . . . 17 PHL CA . 4993 1 195 . 1 1 17 17 PHL CB C 13 37.072 0.015 . 1 . . . . 17 PHL CB . 4993 1 196 . 1 1 17 17 PHL CD1 C 13 129.971 0.000 . 1 . . . . 17 PHL CD1 . 4993 1 197 . 1 1 17 17 PHL CE1 C 13 128.251 0.000 . 1 . . . . 17 PHL CE1 . 4993 1 198 . 1 1 17 17 PHL CZ C 13 121.242 0.000 . 1 . . . . 17 PHL CZ . 4993 1 199 . 1 1 17 17 PHL N N 15 118.004 0.000 . 1 . . . . 17 PHL N . 4993 1 stop_ save_