################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18861 _Assigned_chem_shift_list.ID 1 _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 $L1 _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-15N HSQC' . . . 18861 1 2 '2D 1H-13C HSQC aliphatic' . . . 18861 1 3 '3D HNCO' . . . 18861 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 C C 13 176.007 0.1 . 1 . . . A 1 ACE C . 18861 1 2 . 1 1 1 1 ACE CH3 C 13 24.206 0.1 . 1 . . . A 1 ACE CA . 18861 1 3 . 1 1 1 1 ACE H1 H 1 2.105 0.02 . 1 . . . A 1 ACE QA . 18861 1 4 . 1 1 1 1 ACE H2 H 1 2.105 0.02 . 1 . . . A 1 ACE QA . 18861 1 5 . 1 1 1 1 ACE H3 H 1 2.105 0.02 . 1 . . . A 1 ACE QA . 18861 1 6 . 1 1 2 2 PHE H H 1 8.444 0.02 . 1 . . . A 2 PHE H . 18861 1 7 . 1 1 2 2 PHE HA H 1 4.284 0.02 . 1 . . . A 2 PHE HA . 18861 1 8 . 1 1 2 2 PHE HB2 H 1 3.145 0.02 . 1 . . . A 2 PHE HB2 . 18861 1 9 . 1 1 2 2 PHE HB3 H 1 3.077 0.02 . 1 . . . A 2 PHE HB3 . 18861 1 10 . 1 1 2 2 PHE C C 13 174.710 0.1 . 1 . . . A 2 PHE C . 18861 1 11 . 1 1 2 2 PHE CA C 13 59.730 0.1 . 1 . . . A 2 PHE CA . 18861 1 12 . 1 1 2 2 PHE CB C 13 39.004 0.1 . 1 . . . A 2 PHE CB . 18861 1 13 . 1 1 2 2 PHE N N 15 126.457 0.1 . 1 . . . A 2 PHE N . 18861 1 14 . 1 1 3 3 AIB C C 13 178.508 0.1 . 1 . . . A 3 AIB C . 18861 1 15 . 1 1 3 3 AIB CA C 13 58.549 0.1 . 1 . . . A 3 AIB CA . 18861 1 16 . 1 1 3 3 AIB CB1 C 13 25.521 0.1 . 1 . . . A 3 AIB CB1 . 18861 1 17 . 1 1 3 3 AIB CB2 C 13 26.927 0.1 . 1 . . . A 3 AIB CB2 . 18861 1 18 . 1 1 3 3 AIB H H 1 8.417 0.02 . 1 . . . A 3 AIB H . 18861 1 19 . 1 1 3 3 AIB N N 15 130.821 0.1 . 1 . . . A 3 AIB N . 18861 1 20 . 1 1 3 3 AIB HB11 H 1 1.345 0.02 . 1 . . . A 3 AIB QB1 . 18861 1 21 . 1 1 3 3 AIB HB12 H 1 1.345 0.02 . 1 . . . A 3 AIB QB1 . 18861 1 22 . 1 1 3 3 AIB HB13 H 1 1.345 0.02 . 1 . . . A 3 AIB QB1 . 18861 1 23 . 1 1 3 3 AIB HB21 H 1 1.390 0.02 . 1 . . . A 3 AIB QB2 . 18861 1 24 . 1 1 3 3 AIB HB22 H 1 1.390 0.02 . 1 . . . A 3 AIB QB2 . 18861 1 25 . 1 1 3 3 AIB HB23 H 1 1.390 0.02 . 1 . . . A 3 AIB QB2 . 18861 1 26 . 1 1 4 4 AIB C C 13 179.166 0.1 . 1 . . . A 4 AIB C . 18861 1 27 . 1 1 4 4 AIB CA C 13 58.463 0.1 . 1 . . . A 4 AIB CA . 18861 1 28 . 1 1 4 4 AIB CB1 C 13 24.894 0.1 . 1 . . . A 4 AIB CB1 . 18861 1 29 . 1 1 4 4 AIB CB2 C 13 27.554 0.1 . 1 . . . A 4 AIB CB2 . 18861 1 30 . 1 1 4 4 AIB H H 1 7.672 0.02 . 1 . . . A 4 AIB H . 18861 1 31 . 1 1 4 4 AIB N N 15 126.759 0.1 . 1 . . . A 4 AIB N . 18861 1 32 . 1 1 4 4 AIB HB11 H 1 1.436 0.02 . 1 . . . A 4 AIB QB1 . 18861 1 33 . 1 1 4 4 AIB HB12 H 1 1.436 0.02 . 1 . . . A 4 AIB QB1 . 18861 1 34 . 1 1 4 4 AIB HB13 H 1 1.436 0.02 . 1 . . . A 4 AIB QB1 . 18861 1 35 . 1 1 4 4 AIB HB21 H 1 1.436 0.02 . 1 . . . A 4 AIB QB2 . 18861 1 36 . 1 1 4 4 AIB HB22 H 1 1.436 0.02 . 1 . . . A 4 AIB QB2 . 18861 1 37 . 1 1 4 4 AIB HB23 H 1 1.436 0.02 . 1 . . . A 4 AIB QB2 . 18861 1 38 . 1 1 5 5 AIB C C 13 178.556 0.1 . 1 . . . A 5 AIB C . 18861 1 39 . 1 1 5 5 AIB CA C 13 58.619 0.1 . 1 . . . A 5 AIB CA . 18861 1 40 . 1 1 5 5 AIB CB1 C 13 25.098 0.1 . 1 . . . A 5 AIB CB1 . 18861 1 41 . 1 1 5 5 AIB CB2 C 13 28.107 0.1 . 1 . . . A 5 AIB CB2 . 18861 1 42 . 1 1 5 5 AIB H H 1 7.935 0.02 . 1 . . . A 5 AIB H . 18861 1 43 . 1 1 5 5 AIB N N 15 127.651 0.1 . 1 . . . A 5 AIB N . 18861 1 44 . 1 1 5 5 AIB HB11 H 1 1.458 0.02 . 1 . . . A 5 AIB QB1 . 18861 1 45 . 1 1 5 5 AIB HB12 H 1 1.458 0.02 . 1 . . . A 5 AIB QB1 . 18861 1 46 . 1 1 5 5 AIB HB13 H 1 1.458 0.02 . 1 . . . A 5 AIB QB1 . 18861 1 47 . 1 1 5 5 AIB HB21 H 1 1.458 0.02 . 1 . . . A 5 AIB QB2 . 18861 1 48 . 1 1 5 5 AIB HB22 H 1 1.458 0.02 . 1 . . . A 5 AIB QB2 . 18861 1 49 . 1 1 5 5 AIB HB23 H 1 1.458 0.02 . 1 . . . A 5 AIB QB2 . 18861 1 50 . 1 1 6 6 DIV C C 13 180.157 0.1 . 1 . . . A 6 DIV C . 18861 1 51 . 1 1 6 6 DIV CA C 13 61.178 0.1 . 1 . . . A 6 DIV CA . 18861 1 52 . 1 1 6 6 DIV CB1 C 13 28.497 0.1 . 1 . . . A 6 DIV CB1 . 18861 1 53 . 1 1 6 6 DIV CB2 C 13 24.071 0.1 . 1 . . . A 6 DIV CB2 . 18861 1 54 . 1 1 6 6 DIV CG1 C 13 7.219 0.1 . 1 . . . A 6 DIV CG1 . 18861 1 55 . 1 1 6 6 DIV H H 1 7.830 0.02 . 1 . . . A 6 DIV H . 18861 1 56 . 1 1 6 6 DIV HB11 H 1 2.235 0.02 . 1 . . . A 6 DIV HB12 . 18861 1 57 . 1 1 6 6 DIV HB12 H 1 1.734 0.02 . 1 . . . A 6 DIV HB13 . 18861 1 58 . 1 1 6 6 DIV N N 15 120.786 0.1 . 1 . . . A 6 DIV N . 18861 1 59 . 1 1 6 6 DIV HB21 H 1 1.368 0.02 . 1 . . . A 6 DIV QB2 . 18861 1 60 . 1 1 6 6 DIV HB22 H 1 1.368 0.02 . 1 . . . A 6 DIV QB2 . 18861 1 61 . 1 1 6 6 DIV HB23 H 1 1.368 0.02 . 1 . . . A 6 DIV QB2 . 18861 1 62 . 1 1 6 6 DIV HG11 H 1 0.758 0.02 . 1 . . . A 6 DIV QG1 . 18861 1 63 . 1 1 6 6 DIV HG12 H 1 0.758 0.02 . 1 . . . A 6 DIV QG1 . 18861 1 64 . 1 1 6 6 DIV HG13 H 1 0.758 0.02 . 1 . . . A 6 DIV QG1 . 18861 1 65 . 1 1 7 7 GLY H H 1 8.023 0.02 . 1 . . . A 7 GLY H . 18861 1 66 . 1 1 7 7 GLY HA2 H 1 3.916 0.02 . 1 . . . A 7 GLY HA2 . 18861 1 67 . 1 1 7 7 GLY HA3 H 1 3.916 0.02 . 1 . . . A 7 GLY HA3 . 18861 1 68 . 1 1 7 7 GLY C C 13 175.244 0.1 . 1 . . . A 7 GLY C . 18861 1 69 . 1 1 7 7 GLY CA C 13 46.125 0.1 . 1 . . . A 7 GLY CA . 18861 1 70 . 1 1 7 7 GLY N N 15 102.056 0.1 . 1 . . . A 7 GLY N . 18861 1 71 . 1 1 8 8 LEU H H 1 7.939 0.02 . 1 . . . A 8 LEU H . 18861 1 72 . 1 1 8 8 LEU HA H 1 4.254 0.02 . 1 . . . A 8 LEU HA . 18861 1 73 . 1 1 8 8 LEU HB2 H 1 1.671 0.02 . 2 . . . A 8 LEU HB2 . 18861 1 74 . 1 1 8 8 LEU HB3 H 1 1.809 0.02 . 2 . . . A 8 LEU HB3 . 18861 1 75 . 1 1 8 8 LEU HG H 1 1.769 0.02 . 1 . . . A 8 LEU HG . 18861 1 76 . 1 1 8 8 LEU HD11 H 1 0.952 0.02 . 2 . . . A 8 LEU HD11 . 18861 1 77 . 1 1 8 8 LEU HD12 H 1 0.952 0.02 . 2 . . . A 8 LEU HD12 . 18861 1 78 . 1 1 8 8 LEU HD13 H 1 0.952 0.02 . 2 . . . A 8 LEU HD13 . 18861 1 79 . 1 1 8 8 LEU HD21 H 1 0.921 0.02 . 2 . . . A 8 LEU HD21 . 18861 1 80 . 1 1 8 8 LEU HD22 H 1 0.921 0.02 . 2 . . . A 8 LEU HD22 . 18861 1 81 . 1 1 8 8 LEU HD23 H 1 0.921 0.02 . 2 . . . A 8 LEU HD23 . 18861 1 82 . 1 1 8 8 LEU C C 13 176.481 0.1 . 1 . . . A 8 LEU C . 18861 1 83 . 1 1 8 8 LEU CA C 13 56.275 0.1 . 1 . . . A 8 LEU CA . 18861 1 84 . 1 1 8 8 LEU CB C 13 41.930 0.1 . 1 . . . A 8 LEU CB . 18861 1 85 . 1 1 8 8 LEU CG C 13 26.433 0.1 . 1 . . . A 8 LEU CG . 18861 1 86 . 1 1 8 8 LEU CD1 C 13 24.348 0.1 . 1 . . . A 8 LEU CD1 . 18861 1 87 . 1 1 8 8 LEU CD2 C 13 23.295 0.1 . 1 . . . A 8 LEU CD2 . 18861 1 88 . 1 1 8 8 LEU N N 15 120.995 0.1 . 1 . . . A 8 LEU N . 18861 1 89 . 1 1 9 9 AIB C C 13 178.713 0.1 . 1 . . . A 9 AIB C . 18861 1 90 . 1 1 9 9 AIB CA C 13 58.680 0.1 . 1 . . . A 9 AIB CA . 18861 1 91 . 1 1 9 9 AIB CB1 C 13 24.919 0.1 . 1 . . . A 9 AIB CB1 . 18861 1 92 . 1 1 9 9 AIB CB2 C 13 28.937 0.1 . 1 . . . A 9 AIB CB2 . 18861 1 93 . 1 1 9 9 AIB H H 1 7.464 0.02 . 1 . . . A 9 AIB H . 18861 1 94 . 1 1 9 9 AIB N N 15 124.512 0.1 . 1 . . . A 9 AIB N . 18861 1 95 . 1 1 9 9 AIB HB11 H 1 1.548 0.02 . 1 . . . A 9 AIB QB1 . 18861 1 96 . 1 1 9 9 AIB HB12 H 1 1.548 0.02 . 1 . . . A 9 AIB QB1 . 18861 1 97 . 1 1 9 9 AIB HB13 H 1 1.548 0.02 . 1 . . . A 9 AIB QB1 . 18861 1 98 . 1 1 9 9 AIB HB21 H 1 1.464 0.02 . 1 . . . A 9 AIB QB2 . 18861 1 99 . 1 1 9 9 AIB HB22 H 1 1.464 0.02 . 1 . . . A 9 AIB QB2 . 18861 1 100 . 1 1 9 9 AIB HB23 H 1 1.464 0.02 . 1 . . . A 9 AIB QB2 . 18861 1 101 . 1 1 10 10 AIB CA C 13 59.146 0.1 . 1 . . . A 10 AIB CA . 18861 1 102 . 1 1 10 10 AIB CB1 C 13 27.709 0.1 . 1 . . . A 10 AIB CB1 . 18861 1 103 . 1 1 10 10 AIB CB2 C 13 25.228 0.1 . 1 . . . A 10 AIB CB2 . 18861 1 104 . 1 1 10 10 AIB H H 1 7.731 0.02 . 1 . . . A 10 AIB H . 18861 1 105 . 1 1 10 10 AIB N N 15 127.758 0.1 . 1 . . . A 10 AIB N . 18861 1 106 . 1 1 10 10 AIB HB11 H 1 1.504 0.02 . 1 . . . A 10 AIB QB1 . 18861 1 107 . 1 1 10 10 AIB HB12 H 1 1.504 0.02 . 1 . . . A 10 AIB QB1 . 18861 1 108 . 1 1 10 10 AIB HB13 H 1 1.504 0.02 . 1 . . . A 10 AIB QB1 . 18861 1 109 . 1 1 10 10 AIB HB21 H 1 1.634 0.02 . 1 . . . A 10 AIB QB2 . 18861 1 110 . 1 1 10 10 AIB HB22 H 1 1.634 0.02 . 1 . . . A 10 AIB QB2 . 18861 1 111 . 1 1 10 10 AIB HB23 H 1 1.634 0.02 . 1 . . . A 10 AIB QB2 . 18861 1 112 . 1 1 11 11 HYP C C 13 176.757 0.1 . 1 . . . A 11 HYP C . 18861 1 113 . 1 1 11 11 HYP CA C 13 63.311 0.1 . 1 . . . A 11 HYP CA . 18861 1 114 . 1 1 11 11 HYP CB C 13 38.383 0.1 . 1 . . . A 11 HYP CB . 18861 1 115 . 1 1 11 11 HYP CD C 13 58.568 0.1 . 1 . . . A 11 HYP CD . 18861 1 116 . 1 1 11 11 HYP HA H 1 4.687 0.02 . 1 . . . A 11 HYP HA . 18861 1 117 . 1 1 11 11 HYP HB2 H 1 2.049 0.02 . 1 . . . A 11 HYP HB2 . 18861 1 118 . 1 1 11 11 HYP HB3 H 1 2.472 0.02 . 1 . . . A 11 HYP HB3 . 18861 1 119 . 1 1 11 11 HYP HD22 H 1 3.730 0.02 . 1 . . . A 11 HYP HD2 . 18861 1 120 . 1 1 11 11 HYP HD23 H 1 4.018 0.02 . 1 . . . A 11 HYP HD3 . 18861 1 121 . 1 1 11 11 HYP HG H 1 4.643 0.02 . 1 . . . A 11 HYP HG . 18861 1 122 . 1 1 12 12 GLN H H 1 8.197 0.02 . 1 . . . A 12 GLN H . 18861 1 123 . 1 1 12 12 GLN HA H 1 4.466 0.02 . 1 . . . A 12 GLN HA . 18861 1 124 . 1 1 12 12 GLN HB2 H 1 2.041 0.02 . 1 . . . A 12 GLN HB2 . 18861 1 125 . 1 1 12 12 GLN HB3 H 1 2.419 0.02 . 1 . . . A 12 GLN HB3 . 18861 1 126 . 1 1 12 12 GLN HG2 H 1 2.373 0.02 . 1 . . . A 12 GLN HG2 . 18861 1 127 . 1 1 12 12 GLN HG3 H 1 2.373 0.02 . 1 . . . A 12 GLN HG3 . 18861 1 128 . 1 1 12 12 GLN HE21 H 1 7.413 0.02 . 1 . . . A 12 GLN HE21 . 18861 1 129 . 1 1 12 12 GLN HE22 H 1 6.672 0.02 . 1 . . . A 12 GLN HE22 . 18861 1 130 . 1 1 12 12 GLN C C 13 174.245 0.1 . 1 . . . A 12 GLN C . 18861 1 131 . 1 1 12 12 GLN CA C 13 54.762 0.1 . 1 . . . A 12 GLN CA . 18861 1 132 . 1 1 12 12 GLN CB C 13 28.845 0.1 . 1 . . . A 12 GLN CB . 18861 1 133 . 1 1 12 12 GLN CG C 13 33.265 0.1 . 1 . . . A 12 GLN CG . 18861 1 134 . 1 1 12 12 GLN N N 15 112.272 0.1 . 1 . . . A 12 GLN N . 18861 1 135 . 1 1 12 12 GLN NE2 N 15 110.061 0.1 . 1 . . . A 12 GLN NE2 . 18861 1 136 . 1 1 13 13 DIV CA C 13 61.204 0.1 . 1 . . . A 13 DIV CA . 18861 1 137 . 1 1 13 13 DIV CB1 C 13 30.221 0.1 . 1 . . . A 13 DIV CB1 . 18861 1 138 . 1 1 13 13 DIV CB2 C 13 22.523 0.1 . 1 . . . A 13 DIV CB2 . 18861 1 139 . 1 1 13 13 DIV CG1 C 13 7.203 0.1 . 1 . . . A 13 DIV CG1 . 18861 1 140 . 1 1 13 13 DIV H H 1 7.414 0.02 . 1 . . . A 13 DIV H . 18861 1 141 . 1 1 13 13 DIV HB11 H 1 2.288 0.02 . 1 . . . A 13 DIV HB12 . 18861 1 142 . 1 1 13 13 DIV HB12 H 1 1.922 0.02 . 1 . . . A 13 DIV HB13 . 18861 1 143 . 1 1 13 13 DIV N N 15 125.447 0.1 . 1 . . . A 13 DIV N . 18861 1 144 . 1 1 13 13 DIV HB21 H 1 1.515 0.02 . 1 . . . A 13 DIV QB2 . 18861 1 145 . 1 1 13 13 DIV HB22 H 1 1.515 0.02 . 1 . . . A 13 DIV QB2 . 18861 1 146 . 1 1 13 13 DIV HB23 H 1 1.515 0.02 . 1 . . . A 13 DIV QB2 . 18861 1 147 . 1 1 13 13 DIV HG11 H 1 0.844 0.02 . 1 . . . A 13 DIV QG1 . 18861 1 148 . 1 1 13 13 DIV HG12 H 1 0.844 0.02 . 1 . . . A 13 DIV QG1 . 18861 1 149 . 1 1 13 13 DIV HG13 H 1 0.844 0.02 . 1 . . . A 13 DIV QG1 . 18861 1 150 . 1 1 14 14 HYP C C 13 177.173 0.1 . 1 . . . A 14 HYP C . 18861 1 151 . 1 1 14 14 HYP CA C 13 63.635 0.1 . 1 . . . A 14 HYP CA . 18861 1 152 . 1 1 14 14 HYP CB C 13 38.826 0.1 . 1 . . . A 14 HYP CB . 18861 1 153 . 1 1 14 14 HYP CD C 13 58.705 0.1 . 1 . . . A 14 HYP CD . 18861 1 154 . 1 1 14 14 HYP HA H 1 4.727 0.02 . 1 . . . A 14 HYP HA . 18861 1 155 . 1 1 14 14 HYP HB2 H 1 1.953 0.02 . 1 . . . A 14 HYP HB2 . 18861 1 156 . 1 1 14 14 HYP HB3 H 1 2.425 0.02 . 1 . . . A 14 HYP HB3 . 18861 1 157 . 1 1 14 14 HYP HD22 H 1 3.544 0.02 . 1 . . . A 14 HYP HD2 . 18861 1 158 . 1 1 14 14 HYP HD23 H 1 3.850 0.02 . 1 . . . A 14 HYP HD3 . 18861 1 159 . 1 1 14 14 HYP HG H 1 4.534 0.02 . 1 . . . A 14 HYP HG . 18861 1 160 . 1 1 15 15 AIB CA C 13 58.636 0.1 . 1 . . . A 15 AIB CA . 18861 1 161 . 1 1 15 15 AIB CB1 C 13 26.874 0.1 . 1 . . . A 15 AIB CB1 . 18861 1 162 . 1 1 15 15 AIB CB2 C 13 25.103 0.1 . 1 . . . A 15 AIB CB2 . 18861 1 163 . 1 1 15 15 AIB H H 1 7.969 0.02 . 1 . . . A 15 AIB H . 18861 1 164 . 1 1 15 15 AIB N N 15 129.139 0.1 . 1 . . . A 15 AIB N . 18861 1 165 . 1 1 15 15 AIB HB11 H 1 1.473 0.02 . 1 . . . A 15 AIB QB1 . 18861 1 166 . 1 1 15 15 AIB HB12 H 1 1.473 0.02 . 1 . . . A 15 AIB QB1 . 18861 1 167 . 1 1 15 15 AIB HB13 H 1 1.473 0.02 . 1 . . . A 15 AIB QB1 . 18861 1 168 . 1 1 15 15 AIB HB21 H 1 1.546 0.02 . 1 . . . A 15 AIB QB2 . 18861 1 169 . 1 1 15 15 AIB HB22 H 1 1.546 0.02 . 1 . . . A 15 AIB QB2 . 18861 1 170 . 1 1 15 15 AIB HB23 H 1 1.546 0.02 . 1 . . . A 15 AIB QB2 . 18861 1 171 . 1 1 16 16 PRO HA H 1 4.339 0.02 . 1 . . . A 16 PRO HA . 18861 1 172 . 1 1 16 16 PRO HB2 H 1 0.892 0.02 . 1 . . . A 16 PRO HB2 . 18861 1 173 . 1 1 16 16 PRO HB3 H 1 1.919 0.02 . 1 . . . A 16 PRO HB3 . 18861 1 174 . 1 1 16 16 PRO HG2 H 1 1.425 0.02 . 1 . . . A 16 PRO HG2 . 18861 1 175 . 1 1 16 16 PRO HG3 H 1 1.578 0.02 . 1 . . . A 16 PRO HG3 . 18861 1 176 . 1 1 16 16 PRO HD2 H 1 3.808 0.02 . 1 . . . A 16 PRO HD2 . 18861 1 177 . 1 1 16 16 PRO HD3 H 1 3.725 0.02 . 1 . . . A 16 PRO HD3 . 18861 1 178 . 1 1 16 16 PRO C C 13 175.130 0.1 . 1 . . . A 16 PRO C . 18861 1 179 . 1 1 16 16 PRO CA C 13 64.330 0.1 . 1 . . . A 16 PRO CA . 18861 1 180 . 1 1 16 16 PRO CB C 13 30.613 0.1 . 1 . . . A 16 PRO CB . 18861 1 181 . 1 1 16 16 PRO CG C 13 26.994 0.1 . 1 . . . A 16 PRO CG . 18861 1 182 . 1 1 16 16 PRO CD C 13 50.384 0.1 . 1 . . . A 16 PRO CD . 18861 1 183 . 1 1 17 17 PHL C C 13 66.318 0.1 . 1 . . . A 17 PHL C . 18861 1 184 . 1 1 17 17 PHL CA C 13 55.354 0.1 . 1 . . . A 17 PHL CA . 18861 1 185 . 1 1 17 17 PHL CB C 13 38.905 0.1 . 1 . . . A 17 PHL CB . 18861 1 186 . 1 1 17 17 PHL H H 1 7.147 0.02 . 1 . . . A 17 PHL H . 18861 1 187 . 1 1 17 17 PHL H2 H 1 3.711 0.02 . 1 . . . A 17 PHL H2 . 18861 1 188 . 1 1 17 17 PHL HA H 1 4.185 0.02 . 1 . . . A 17 PHL HA . 18861 1 189 . 1 1 17 17 PHL HB2 H 1 2.635 0.02 . 1 . . . A 17 PHL HB2 . 18861 1 190 . 1 1 17 17 PHL HB3 H 1 3.105 0.02 . 1 . . . A 17 PHL HB3 . 18861 1 191 . 1 1 17 17 PHL N N 15 118.335 0.1 . 1 . . . A 17 PHL N . 18861 1 stop_ save_