################################### # 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 4601 _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 $sample_1 . 4601 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 H1 H 1 2.09 0.003 . 1 . . . . . . . . 4601 1 2 . 1 1 1 1 ACE H2 H 1 2.09 0.003 . 1 . . . . . . . . 4601 1 3 . 1 1 1 1 ACE H3 H 1 2.09 0.003 . 1 . . . . . . . . 4601 1 4 . 1 1 1 1 ACE C2 C 13 23.87 0.1 . 1 . . . . . . . . 4601 1 5 . 1 1 1 1 ACE C1 C 13 176.04 0.1 . 1 . . . . . . . . 4601 1 6 . 1 1 2 2 TRP HA H 1 4.47 0.003 . 1 . . . . . . . . 4601 1 7 . 1 1 2 2 TRP CA C 13 59.36 0.1 . 1 . . . . . . . . 4601 1 8 . 1 1 2 2 TRP C C 13 177.09 0.1 . 1 . . . . . . . . 4601 1 9 . 1 1 2 2 TRP N N 15 125.94 0.1 . 1 . . . . . . . . 4601 1 10 . 1 1 2 2 TRP H H 1 8.19 0.003 . 1 . . . . . . . . 4601 1 11 . 1 1 2 2 TRP HB2 H 1 3.24 0.002 . 2 . . . . . . . . 4601 1 12 . 1 1 2 2 TRP HB3 H 1 3.27 0.002 . 2 . . . . . . . . 4601 1 13 . 1 1 2 2 TRP CB C 13 28.97 0.1 . 1 . . . . . . . . 4601 1 14 . 1 1 2 2 TRP HD1 H 1 7.24 0.002 . 1 . . . . . . . . 4601 1 15 . 1 1 2 2 TRP CD1 C 13 125.82 0.1 . 1 . . . . . . . . 4601 1 16 . 1 1 2 2 TRP HE3 H 1 7.49 0.001 . 1 . . . . . . . . 4601 1 17 . 1 1 2 2 TRP CE3 C 13 120.33 0.1 . 1 . . . . . . . . 4601 1 18 . 1 1 2 2 TRP HZ3 H 1 6.98 0.001 . 1 . . . . . . . . 4601 1 19 . 1 1 2 2 TRP CZ3 C 13 120.65 0.1 . 1 . . . . . . . . 4601 1 20 . 1 1 2 2 TRP HE1 H 1 10.41 0.002 . 1 . . . . . . . . 4601 1 21 . 1 1 2 2 TRP HH2 H 1 7.08 0.001 . 1 . . . . . . . . 4601 1 22 . 1 1 2 2 TRP CH2 C 13 123.72 0.001 . 1 . . . . . . . . 4601 1 23 . 1 1 2 2 TRP HZ2 H 1 7.32 0.001 . 1 . . . . . . . . 4601 1 24 . 1 1 2 2 TRP CZ2 C 13 113.70 0.1 . 1 . . . . . . . . 4601 1 25 . 1 1 2 2 TRP NE1 N 15 127.66 0.1 . 1 . . . . . . . . 4601 1 26 . 1 1 3 3 ILE H H 1 7.92 0.002 . 1 . . . . . . . . 4601 1 27 . 1 1 3 3 ILE CA C 13 63.35 0.1 . 1 . . . . . . . . 4601 1 28 . 1 1 3 3 ILE C C 13 177.54 0.1 . 1 . . . . . . . . 4601 1 29 . 1 1 3 3 ILE N N 15 117.34 0.1 . 1 . . . . . . . . 4601 1 30 . 1 1 3 3 ILE HA H 1 3.69 0.002 . 1 . . . . . . . . 4601 1 31 . 1 1 3 3 ILE HB H 1 1.67 0.002 . 1 . . . . . . . . 4601 1 32 . 1 1 3 3 ILE CB C 13 37.56 0.1 . 1 . . . . . . . . 4601 1 33 . 1 1 3 3 ILE HG12 H 1 0.92 0.000 . 2 . . . . . . . . 4601 1 34 . 1 1 3 3 ILE HG13 H 1 1.23 0.000 . 2 . . . . . . . . 4601 1 35 . 1 1 3 3 ILE CG1 C 13 28.28 0.1 . 1 . . . . . . . . 4601 1 36 . 1 1 3 3 ILE HG21 H 1 0.81 0.003 . 1 . . . . . . . . 4601 1 37 . 1 1 3 3 ILE HG22 H 1 0.81 0.003 . 1 . . . . . . . . 4601 1 38 . 1 1 3 3 ILE HG23 H 1 0.81 0.003 . 1 . . . . . . . . 4601 1 39 . 1 1 3 3 ILE CG2 C 13 17.03 0.1 . 1 . . . . . . . . 4601 1 40 . 1 1 3 3 ILE HD11 H 1 0.82 0.003 . 1 . . . . . . . . 4601 1 41 . 1 1 3 3 ILE HD12 H 1 0.82 0.003 . 1 . . . . . . . . 4601 1 42 . 1 1 3 3 ILE HD13 H 1 0.82 0.003 . 1 . . . . . . . . 4601 1 43 . 1 1 3 3 ILE CD1 C 13 12.37 0.1 . 1 . . . . . . . . 4601 1 44 . 1 1 4 4 GLN H H 1 8.20 0.002 . 1 . . . . . . . . 4601 1 45 . 1 1 4 4 GLN HA H 1 3.91 0.002 . 1 . . . . . . . . 4601 1 46 . 1 1 4 4 GLN CA C 13 60.30 0.1 . 1 . . . . . . . . 4601 1 47 . 1 1 4 4 GLN C C 13 176.11 0.1 . 1 . . . . . . . . 4601 1 48 . 1 1 4 4 GLN N N 15 121.92 0.1 . 1 . . . . . . . . 4601 1 49 . 1 1 4 4 GLN HB2 H 1 2.22 0.010 . 1 . . . . . . . . 4601 1 50 . 1 1 4 4 GLN HB3 H 1 1.98 0.007 . 1 . . . . . . . . 4601 1 51 . 1 1 4 4 GLN CB C 13 27.91 0.1 . 1 . . . . . . . . 4601 1 52 . 1 1 4 4 GLN HG2 H 1 2.30 0.012 . 2 . . . . . . . . 4601 1 53 . 1 1 4 4 GLN HG3 H 1 2.48 0.012 . 2 . . . . . . . . 4601 1 54 . 1 1 4 4 GLN CG C 13 34.42 0.1 . 1 . . . . . . . . 4601 1 55 . 1 1 4 4 GLN CD C 13 178.80 0.1 . 1 . . . . . . . . 4601 1 56 . 1 1 4 4 GLN HE21 H 1 7.58 0.012 . 1 . . . . . . . . 4601 1 57 . 1 1 4 4 GLN HE22 H 1 6.87 0.012 . 1 . . . . . . . . 4601 1 58 . 1 1 4 4 GLN NE2 N 15 107.21 0.1 . 1 . . . . . . . . 4601 1 59 . 1 1 5 5 DIV H H 1 7.97 0.002 . 1 . . . . . . . . 4601 1 60 . 1 1 5 5 DIV HB12 H 1 1.70 0.006 . 2 . . . . . . . . 4601 1 61 . 1 1 5 5 DIV HB13 H 1 2.27 0.007 . 2 . . . . . . . . 4601 1 62 . 1 1 5 5 DIV CB1 C 13 27.91 0.1 . 1 . . . . . . . . 4601 1 63 . 1 1 5 5 DIV C C 13 179.59 0.1 . 1 . . . . . . . . 4601 1 64 . 1 1 5 5 DIV N N 15 124.92 0.1 . 1 . . . . . . . . 4601 1 65 . 1 1 5 5 DIV HB2 H 1 1.44 0.002 . 1 . . . . . . . . 4601 1 66 . 1 1 5 5 DIV CB2 C 13 24.39 0.002 . 1 . . . . . . . . 4601 1 67 . 1 1 5 5 DIV HG H 1 0.78 0.001 . 1 . . . . . . . . 4601 1 68 . 1 1 5 5 DIV CG C 13 8.91 0.1 . 1 . . . . . . . . 4601 1 69 . 1 1 6 6 ILE H H 1 7.82 0.001 . 1 . . . . . . . . 4601 1 70 . 1 1 6 6 ILE N N 15 112.85 0.1 . 1 . . . . . . . . 4601 1 71 . 1 1 6 6 ILE HA H 1 3.83 0.002 . 1 . . . . . . . . 4601 1 72 . 1 1 6 6 ILE CA C 13 63.82 0.1 . 1 . . . . . . . . 4601 1 73 . 1 1 6 6 ILE C C 13 177.24 0.1 . 1 . . . . . . . . 4601 1 74 . 1 1 6 6 ILE HB H 1 1.87 0.003 . 1 . . . . . . . . 4601 1 75 . 1 1 6 6 ILE CB C 13 37.91 0.1 . 1 . . . . . . . . 4601 1 76 . 1 1 6 6 ILE HG21 H 1 0.90 0.002 . 1 . . . . . . . . 4601 1 77 . 1 1 6 6 ILE HG22 H 1 0.90 0.002 . 1 . . . . . . . . 4601 1 78 . 1 1 6 6 ILE HG23 H 1 0.90 0.002 . 1 . . . . . . . . 4601 1 79 . 1 1 6 6 ILE CG2 C 13 17.38 0.1 . 1 . . . . . . . . 4601 1 80 . 1 1 6 6 ILE HG12 H 1 1.32 0.001 . 2 . . . . . . . . 4601 1 81 . 1 1 6 6 ILE HG13 H 1 1.58 0.000 . 2 . . . . . . . . 4601 1 82 . 1 1 6 6 ILE CG1 C 13 28.45 0.1 . 1 . . . . . . . . 4601 1 83 . 1 1 6 6 ILE HD11 H 1 0.85 0.006 . 1 . . . . . . . . 4601 1 84 . 1 1 6 6 ILE HD12 H 1 0.85 0.006 . 1 . . . . . . . . 4601 1 85 . 1 1 6 6 ILE HD13 H 1 0.85 0.006 . 1 . . . . . . . . 4601 1 86 . 1 1 6 6 ILE CD1 C 13 12.47 0.1 . 1 . . . . . . . . 4601 1 87 . 1 1 7 7 THR H H 1 7.81 0.001 . 1 . . . . . . . . 4601 1 88 . 1 1 7 7 THR HA H 1 3.77 0.003 . 1 . . . . . . . . 4601 1 89 . 1 1 7 7 THR CA C 13 67.76 0.1 . 1 . . . . . . . . 4601 1 90 . 1 1 7 7 THR C C 13 174.99 0.1 . 1 . . . . . . . . 4601 1 91 . 1 1 7 7 THR N N 15 116.22 0.1 . 1 . . . . . . . . 4601 1 92 . 1 1 7 7 THR HB H 1 4.25 0.002 . 1 . . . . . . . . 4601 1 93 . 1 1 7 7 THR CB C 13 68.62 0.1 . 1 . . . . . . . . 4601 1 94 . 1 1 7 7 THR HG21 H 1 1.22 0.003 . 1 . . . . . . . . 4601 1 95 . 1 1 7 7 THR HG22 H 1 1.22 0.003 . 1 . . . . . . . . 4601 1 96 . 1 1 7 7 THR HG23 H 1 1.22 0.003 . 1 . . . . . . . . 4601 1 97 . 1 1 7 7 THR CG2 C 13 21.09 0.1 . 1 . . . . . . . . 4601 1 98 . 1 1 7 7 THR HG1 H 1 5.16 0.001 . 1 . . . . . . . . 4601 1 99 . 1 1 8 8 AIB H H 1 7.79 0.002 . 1 . . . . . . . . 4601 1 100 . 1 1 8 8 AIB C C 13 179.06 0.1 . 1 . . . . . . . . 4601 1 101 . 1 1 8 8 AIB N N 15 128.08 0.1 . 1 . . . . . . . . 4601 1 102 . 1 1 8 8 AIB HB1 H 1 1.50 0.001 . 1 . . . . . . . . 4601 1 103 . 1 1 8 8 AIB CB2 C 13 24.52 0.1 . 1 . . . . . . . . 4601 1 104 . 1 1 8 8 AIB HB2 H 1 1.53 0.003 . 1 . . . . . . . . 4601 1 105 . 1 1 8 8 AIB CB1 C 13 27.71 0.1 . 1 . . . . . . . . 4601 1 106 . 1 1 9 9 LEU H H 1 7.44 0.007 . 1 . . . . . . . . 4601 1 107 . 1 1 9 9 LEU N N 15 112.58 0.1 . 1 . . . . . . . . 4601 1 108 . 1 1 9 9 LEU HA H 1 4.22 0.003 . 1 . . . . . . . . 4601 1 109 . 1 1 9 9 LEU CA C 13 55.85 0.1 . 1 . . . . . . . . 4601 1 110 . 1 1 9 9 LEU C C 13 176.79 0.1 . 1 . . . . . . . . 4601 1 111 . 1 1 9 9 LEU HG H 1 1.87 0.004 . 1 . . . . . . . . 4601 1 112 . 1 1 9 9 LEU CG C 13 26.97 0.1 . 1 . . . . . . . . 4601 1 113 . 1 1 9 9 LEU HB2 H 1 1.81 0.003 . 1 . . . . . . . . 4601 1 114 . 1 1 9 9 LEU HB3 H 1 1.59 0.009 . 1 . . . . . . . . 4601 1 115 . 1 1 9 9 LEU CB C 13 43.15 0.1 . 1 . . . . . . . . 4601 1 116 . 1 1 9 9 LEU HD11 H 1 0.86 0.002 . 2 . . . . . . . . 4601 1 117 . 1 1 9 9 LEU HD12 H 1 0.86 0.002 . 2 . . . . . . . . 4601 1 118 . 1 1 9 9 LEU HD13 H 1 0.86 0.002 . 2 . . . . . . . . 4601 1 119 . 1 1 9 9 LEU CD1 C 13 22.59 0.1 . 2 . . . . . . . . 4601 1 120 . 1 1 9 9 LEU HD21 H 1 0.89 0.002 . 2 . . . . . . . . 4601 1 121 . 1 1 9 9 LEU HD22 H 1 0.89 0.002 . 2 . . . . . . . . 4601 1 122 . 1 1 9 9 LEU HD23 H 1 0.89 0.002 . 2 . . . . . . . . 4601 1 123 . 1 1 9 9 LEU CD2 C 13 24.70 0.1 . 2 . . . . . . . . 4601 1 124 . 1 1 10 10 AIB H H 1 8.13 0.002 . 1 . . . . . . . . 4601 1 125 . 1 1 10 10 AIB N N 15 132.08 0.1 . 1 . . . . . . . . 4601 1 126 . 1 1 10 10 AIB C C 13 177.53 0.1 . 1 . . . . . . . . 4601 1 127 . 1 1 10 10 AIB HB1 H 1 1.63 0.003 . 1 . . . . . . . . 4601 1 128 . 1 1 10 10 AIB CB1 C 13 25.26 0.1 . 1 . . . . . . . . 4601 1 129 . 1 1 10 10 AIB HB2 H 1 1.53 0.002 . 1 . . . . . . . . 4601 1 130 . 1 1 10 10 AIB CB2 C 13 27.65 0.1 . 1 . . . . . . . . 4601 1 131 . 1 1 11 11 HYP HA H 1 4.60 0.002 . 1 . . . . . . . . 4601 1 132 . 1 1 11 11 HYP CA C 13 64.20 0.1 . 1 . . . . . . . . 4601 1 133 . 1 1 11 11 HYP C C 13 176.49 0.1 . 1 . . . . . . . . 4601 1 134 . 1 1 11 11 HYP HB2 H 1 1.92 0.001 . 1 . . . . . . . . 4601 1 135 . 1 1 11 11 HYP HB3 H 1 2.36 0.002 . 1 . . . . . . . . 4601 1 136 . 1 1 11 11 HYP CB C 13 39.39 0.1 . 1 . . . . . . . . 4601 1 137 . 1 1 11 11 HYP HG H 1 4.45 0.002 . 1 . . . . . . . . 4601 1 138 . 1 1 11 11 HYP CG C 13 72.75 0.1 . 1 . . . . . . . . 4601 1 139 . 1 1 11 11 HYP HD1 H 1 5.65 0.003 . 1 . . . . . . . . 4601 1 140 . 1 1 11 11 HYP HD22 H 1 3.58 0.002 . 1 . . . . . . . . 4601 1 141 . 1 1 11 11 HYP HD23 H 1 4.08 0.002 . 1 . . . . . . . . 4601 1 142 . 1 1 11 11 HYP CD C 13 59.88 0.1 . 1 . . . . . . . . 4601 1 143 . 1 1 12 12 GLN H H 1 8.27 0.002 . 1 . . . . . . . . 4601 1 144 . 1 1 12 12 GLN N N 15 110.98 0.1 . 1 . . . . . . . . 4601 1 145 . 1 1 12 12 GLN HA H 1 4.35 0.003 . 1 . . . . . . . . 4601 1 146 . 1 1 12 12 GLN CA C 13 55.66 0.1 . 1 . . . . . . . . 4601 1 147 . 1 1 12 12 GLN C C 13 175.10 0.1 . 1 . . . . . . . . 4601 1 148 . 1 1 12 12 GLN HB2 H 1 2.10 0.003 . 1 . . . . . . . . 4601 1 149 . 1 1 12 12 GLN HB3 H 1 2.36 0.005 . 1 . . . . . . . . 4601 1 150 . 1 1 12 12 GLN CB C 13 29.13 0.1 . 1 . . . . . . . . 4601 1 151 . 1 1 12 12 GLN HG2 H 1 2.34 0.005 . 2 . . . . . . . . 4601 1 152 . 1 1 12 12 GLN CG C 13 34.07 0.1 . 1 . . . . . . . . 4601 1 153 . 1 1 12 12 GLN CD C 13 178.59 0.1 . 1 . . . . . . . . 4601 1 154 . 1 1 12 12 GLN HE21 H 1 7.48 0.01 . 1 . . . . . . . . 4601 1 155 . 1 1 12 12 GLN HE22 H 1 6.71 0.01 . 1 . . . . . . . . 4601 1 156 . 1 1 12 12 GLN NE2 N 15 106.59 0.1 . 1 . . . . . . . . 4601 1 157 . 1 1 13 13 AIB H H 1 7.88 0.002 . 1 . . . . . . . . 4601 1 158 . 1 1 13 13 AIB N N 15 131.45 0.1 . 1 . . . . . . . . 4601 1 159 . 1 1 13 13 AIB C C 13 176.23 0.1 . 1 . . . . . . . . 4601 1 160 . 1 1 13 13 AIB HB2 H 1 1.51 0.002 . 1 . . . . . . . . 4601 1 161 . 1 1 13 13 AIB CB2 C 13 28.93 0.1 . 1 . . . . . . . . 4601 1 162 . 1 1 13 13 AIB HB1 H 1 1.63 0.001 . 1 . . . . . . . . 4601 1 163 . 1 1 13 13 AIB CB1 C 13 26.05 0.1 . 1 . . . . . . . . 4601 1 164 . 1 1 14 14 HYP HA H 1 4.75 0.006 . 1 . . . . . . . . 4601 1 165 . 1 1 14 14 HYP CA C 13 63.63 0.1 . 1 . . . . . . . . 4601 1 166 . 1 1 14 14 HYP C C 13 176.20 0.1 . 1 . . . . . . . . 4601 1 167 . 1 1 14 14 HYP HB2 H 1 1.87 0.001 . 1 . . . . . . . . 4601 1 168 . 1 1 14 14 HYP HB3 H 1 2.34 0.001 . 1 . . . . . . . . 4601 1 169 . 1 1 14 14 HYP CB C 13 39.70 0.1 . 1 . . . . . . . . 4601 1 170 . 1 1 14 14 HYP HG H 1 4.41 0.002 . 1 . . . . . . . . 4601 1 171 . 1 1 14 14 HYP CG C 13 72.66 0.1 . 1 . . . . . . . . 4601 1 172 . 1 1 14 14 HYP HD1 H 1 5.59 0.003 . 1 . . . . . . . . 4601 1 173 . 1 1 14 14 HYP HD22 H 1 3.51 0.002 . 1 . . . . . . . . 4601 1 174 . 1 1 14 14 HYP HD23 H 1 3.87 0.002 . 1 . . . . . . . . 4601 1 175 . 1 1 14 14 HYP CD C 13 59.59 0.1 . 1 . . . . . . . . 4601 1 176 . 1 1 15 15 AIB H H 1 8.17 0.002 . 1 . . . . . . . . 4601 1 177 . 1 1 15 15 AIB C C 13 176.40 0.1 . 1 . . . . . . . . 4601 1 178 . 1 1 15 15 AIB N N 15 127.74 0.1 . 1 . . . . . . . . 4601 1 179 . 1 1 15 15 AIB HB2 H 1 1.45 0.001 . 1 . . . . . . . . 4601 1 180 . 1 1 15 15 AIB CB2 C 13 27.34 0.1 . 1 . . . . . . . . 4601 1 181 . 1 1 15 15 AIB HB1 H 1 1.54 0.002 . 1 . . . . . . . . 4601 1 182 . 1 1 15 15 AIB CB1 C 13 25.44 0.1 . 1 . . . . . . . . 4601 1 183 . 1 1 16 16 PRO HA H 1 4.31 0.002 . 1 . . . . . . . . 4601 1 184 . 1 1 16 16 PRO CA C 13 65.26 0.1 . 1 . . . . . . . . 4601 1 185 . 1 1 16 16 PRO C C 13 175.59 0.1 . 1 . . . . . . . . 4601 1 186 . 1 1 16 16 PRO CG C 13 27.66 0.1 . 1 . . . . . . . . 4601 1 187 . 1 1 16 16 PRO HG2 H 1 1.69 0.002 . 2 . . . . . . . . 4601 1 188 . 1 1 16 16 PRO HB3 H 1 2.01 0.001 . 1 . . . . . . . . 4601 1 189 . 1 1 16 16 PRO HB2 H 1 1.26 0.004 . 1 . . . . . . . . 4601 1 190 . 1 1 16 16 PRO CB C 13 31.10 0.1 . 1 . . . . . . . . 4601 1 191 . 1 1 16 16 PRO HD3 H 1 3.71 0.005 . 1 . . . . . . . . 4601 1 192 . 1 1 16 16 PRO HD2 H 1 3.84 0.008 . 1 . . . . . . . . 4601 1 193 . 1 1 16 16 PRO CD C 13 51.05 0.1 . 1 . . . . . . . . 4601 1 194 . 1 1 17 17 PHL H H 1 7.54 0.002 . 1 . . . . . . . . 4601 1 195 . 1 1 17 17 PHL N N 15 117.98 0.1 . 1 . . . . . . . . 4601 1 196 . 1 1 17 17 PHL HA H 1 4.14 0.005 . 1 . . . . . . . . 4601 1 197 . 1 1 17 17 PHL CA C 13 55.95 0.1 . 1 . . . . . . . . 4601 1 198 . 1 1 17 17 PHL HB2 H 1 2.75 0.004 . 1 . . . . . . . . 4601 1 199 . 1 1 17 17 PHL HB3 H 1 2.98 0.008 . 1 . . . . . . . . 4601 1 200 . 1 1 17 17 PHL CB C 13 38.92 0.1 . 1 . . . . . . . . 4601 1 201 . 1 1 17 17 PHL H1 H 1 3.62 0.004 . 2 . . . . . . . . 4601 1 202 . 1 1 17 17 PHL H2 H 1 3.62 0.008 . 2 . . . . . . . . 4601 1 203 . 1 1 17 17 PHL C C 13 66.61 0.1 . 1 . . . . . . . . 4601 1 204 . 1 1 17 17 PHL HD H 1 7.28 0.004 . 3 . . . . . . . . 4601 1 205 . 1 1 17 17 PHL CD C 13 131.88 0.1 . 2 . . . . . . . . 4601 1 206 . 1 1 17 17 PHL HE H 1 7.28 0.008 . 3 . . . . . . . . 4601 1 207 . 1 1 17 17 PHL CE C 13 130.26 0.1 . 2 . . . . . . . . 4601 1 208 . 1 1 17 17 PHL HZ H 1 7.14 0.004 . 1 . . . . . . . . 4601 1 209 . 1 1 17 17 PHL CZ C 13 128.33 0.1 . 1 . . . . . . . . 4601 1 stop_ save_