################################### # 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 30750 _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 1D . . . 30750 1 2 '2D 1H-1H TOCSY' . . . 30750 1 3 '2D 1H-1H NOESY' . . . 30750 1 4 '2D 1H-15N HSQC' . . . 30750 1 5 1D . . . 30750 1 6 '2D 1H-13C HSQC' . . . 30750 1 7 '2D 1H-1H NOESY' . . . 30750 1 8 '2D 1H-1H TOCSY' . . . 30750 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 ALA HA H 1 3.990 0.003 . . . . . . A 1 ALA HA . 30750 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.418 0.002 . . . . . . A 1 ALA HB1 . 30750 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.418 0.002 . . . . . . A 1 ALA HB2 . 30750 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.418 0.002 . . . . . . A 1 ALA HB3 . 30750 1 5 . 1 . 1 1 1 ALA CA C 13 52.248 0.000 . . . . . . A 1 ALA CA . 30750 1 6 . 1 . 1 1 1 ALA CB C 13 19.862 0.000 . . . . . . A 1 ALA CB . 30750 1 7 . 1 . 1 2 2 CYS HA H 1 4.508 0.003 . . . . . . A 2 CYS HA . 30750 1 8 . 1 . 1 2 2 CYS HB2 H 1 3.176 0.002 . . . . . . A 2 CYS HB2 . 30750 1 9 . 1 . 1 2 2 CYS HB3 H 1 2.916 0.003 . . . . . . A 2 CYS HB3 . 30750 1 10 . 1 . 1 2 2 CYS CA C 13 56.333 0.000 . . . . . . A 2 CYS CA . 30750 1 11 . 1 . 1 2 2 CYS CB C 13 43.447 0.025 . . . . . . A 2 CYS CB . 30750 1 12 . 1 . 1 3 3 LYS H H 1 8.442 0.003 . . . . . . A 3 LYS H . 30750 1 13 . 1 . 1 3 3 LYS HA H 1 4.140 0.004 . . . . . . A 3 LYS HA . 30750 1 14 . 1 . 1 3 3 LYS HB2 H 1 1.713 0.003 . . . . . . A 3 LYS HB2 . 30750 1 15 . 1 . 1 3 3 LYS HB3 H 1 1.713 0.003 . . . . . . A 3 LYS HB3 . 30750 1 16 . 1 . 1 3 3 LYS HG2 H 1 1.326 0.001 . . . . . . A 3 LYS HG2 . 30750 1 17 . 1 . 1 3 3 LYS HG3 H 1 1.326 0.001 . . . . . . A 3 LYS HG3 . 30750 1 18 . 1 . 1 3 3 LYS HD2 H 1 1.590 0.001 . . . . . . A 3 LYS HD2 . 30750 1 19 . 1 . 1 3 3 LYS HD3 H 1 1.590 0.001 . . . . . . A 3 LYS HD3 . 30750 1 20 . 1 . 1 3 3 LYS HE2 H 1 2.903 0.002 . . . . . . A 3 LYS HE2 . 30750 1 21 . 1 . 1 3 3 LYS HE3 H 1 2.903 0.002 . . . . . . A 3 LYS HE3 . 30750 1 22 . 1 . 1 3 3 LYS CA C 13 57.290 0.000 . . . . . . A 3 LYS CA . 30750 1 23 . 1 . 1 3 3 LYS CB C 13 33.929 0.000 . . . . . . A 3 LYS CB . 30750 1 24 . 1 . 1 3 3 LYS CG C 13 25.420 0.000 . . . . . . A 3 LYS CG . 30750 1 25 . 1 . 1 3 3 LYS CD C 13 29.492 0.000 . . . . . . A 3 LYS CD . 30750 1 26 . 1 . 1 3 3 LYS CE C 13 42.405 0.000 . . . . . . A 3 LYS CE . 30750 1 27 . 1 . 1 3 3 LYS N N 15 122.837 0.000 . . . . . . A 3 LYS N . 30750 1 28 . 1 . 1 4 4 GLU H H 1 7.579 0.001 . . . . . . A 4 GLU H . 30750 1 29 . 1 . 1 4 4 GLU HA H 1 4.250 0.004 . . . . . . A 4 GLU HA . 30750 1 30 . 1 . 1 4 4 GLU HB2 H 1 1.351 0.008 . . . . . . A 4 GLU HB2 . 30750 1 31 . 1 . 1 4 4 GLU HB3 H 1 1.247 0.008 . . . . . . A 4 GLU HB3 . 30750 1 32 . 1 . 1 4 4 GLU HG2 H 1 2.077 0.004 . . . . . . A 4 GLU HG2 . 30750 1 33 . 1 . 1 4 4 GLU HG3 H 1 2.077 0.004 . . . . . . A 4 GLU HG3 . 30750 1 34 . 1 . 1 4 4 GLU CA C 13 55.339 0.000 . . . . . . A 4 GLU CA . 30750 1 35 . 1 . 1 4 4 GLU CB C 13 30.511 0.013 . . . . . . A 4 GLU CB . 30750 1 36 . 1 . 1 4 4 GLU CG C 13 35.276 0.000 . . . . . . A 4 GLU CG . 30750 1 37 . 1 . 1 4 4 GLU N N 15 116.571 0.000 . . . . . . A 4 GLU N . 30750 1 38 . 1 . 1 5 5 TYR H H 1 8.160 0.003 . . . . . . A 5 TYR H . 30750 1 39 . 1 . 1 5 5 TYR HA H 1 4.064 0.001 . . . . . . A 5 TYR HA . 30750 1 40 . 1 . 1 5 5 TYR HB2 H 1 2.940 0.003 . . . . . . A 5 TYR HB2 . 30750 1 41 . 1 . 1 5 5 TYR HB3 H 1 2.841 0.003 . . . . . . A 5 TYR HB3 . 30750 1 42 . 1 . 1 5 5 TYR HD1 H 1 6.885 0.002 . . . . . . A 5 TYR HD1 . 30750 1 43 . 1 . 1 5 5 TYR HD2 H 1 6.885 0.002 . . . . . . A 5 TYR HD2 . 30750 1 44 . 1 . 1 5 5 TYR HE1 H 1 6.693 0.000 . . . . . . A 5 TYR HE1 . 30750 1 45 . 1 . 1 5 5 TYR HE2 H 1 6.693 0.000 . . . . . . A 5 TYR HE2 . 30750 1 46 . 1 . 1 5 5 TYR CA C 13 61.380 0.000 . . . . . . A 5 TYR CA . 30750 1 47 . 1 . 1 5 5 TYR CB C 13 38.654 0.002 . . . . . . A 5 TYR CB . 30750 1 48 . 1 . 1 5 5 TYR N N 15 120.863 0.000 . . . . . . A 5 TYR N . 30750 1 49 . 1 . 1 6 6 TRP H H 1 7.236 0.001 . . . . . . A 6 TRP H . 30750 1 50 . 1 . 1 6 6 TRP HA H 1 4.373 0.004 . . . . . . A 6 TRP HA . 30750 1 51 . 1 . 1 6 6 TRP HB2 H 1 3.296 0.005 . . . . . . A 6 TRP HB2 . 30750 1 52 . 1 . 1 6 6 TRP HB3 H 1 3.075 0.005 . . . . . . A 6 TRP HB3 . 30750 1 53 . 1 . 1 6 6 TRP HD1 H 1 7.129 0.002 . . . . . . A 6 TRP HD1 . 30750 1 54 . 1 . 1 6 6 TRP HE1 H 1 10.157 0.007 . . . . . . A 6 TRP HE1 . 30750 1 55 . 1 . 1 6 6 TRP HE3 H 1 7.197 0.003 . . . . . . A 6 TRP HE3 . 30750 1 56 . 1 . 1 6 6 TRP HZ2 H 1 7.386 0.004 . . . . . . A 6 TRP HZ2 . 30750 1 57 . 1 . 1 6 6 TRP HZ3 H 1 7.018 0.001 . . . . . . A 6 TRP HZ3 . 30750 1 58 . 1 . 1 6 6 TRP HH2 H 1 7.131 0.004 . . . . . . A 6 TRP HH2 . 30750 1 59 . 1 . 1 6 6 TRP CA C 13 58.769 0.000 . . . . . . A 6 TRP CA . 30750 1 60 . 1 . 1 6 6 TRP CB C 13 28.910 0.008 . . . . . . A 6 TRP CB . 30750 1 61 . 1 . 1 6 6 TRP N N 15 116.495 0.000 . . . . . . A 6 TRP N . 30750 1 62 . 1 . 1 6 6 TRP NE1 N 15 130.088 0.000 . . . . . . A 6 TRP NE1 . 30750 1 63 . 1 . 1 7 7 GLU H H 1 7.371 0.003 . . . . . . A 7 GLU H . 30750 1 64 . 1 . 1 7 7 GLU HA H 1 4.130 0.002 . . . . . . A 7 GLU HA . 30750 1 65 . 1 . 1 7 7 GLU HB2 H 1 1.928 0.007 . . . . . . A 7 GLU HB2 . 30750 1 66 . 1 . 1 7 7 GLU HB3 H 1 1.785 0.019 . . . . . . A 7 GLU HB3 . 30750 1 67 . 1 . 1 7 7 GLU HG2 H 1 1.931 0.011 . . . . . . A 7 GLU HG2 . 30750 1 68 . 1 . 1 7 7 GLU CA C 13 58.201 0.000 . . . . . . A 7 GLU CA . 30750 1 69 . 1 . 1 7 7 GLU CB C 13 30.285 0.004 . . . . . . A 7 GLU CB . 30750 1 70 . 1 . 1 7 7 GLU CG C 13 35.299 0.037 . . . . . . A 7 GLU CG . 30750 1 71 . 1 . 1 7 7 GLU N N 15 118.096 0.000 . . . . . . A 7 GLU N . 30750 1 72 . 1 . 1 8 8 CYS H H 1 7.664 0.001 . . . . . . A 8 CYS H . 30750 1 73 . 1 . 1 8 8 CYS HA H 1 4.624 0.003 . . . . . . A 8 CYS HA . 30750 1 74 . 1 . 1 8 8 CYS HB2 H 1 3.172 0.004 . . . . . . A 8 CYS HB2 . 30750 1 75 . 1 . 1 8 8 CYS HB3 H 1 3.057 0.002 . . . . . . A 8 CYS HB3 . 30750 1 76 . 1 . 1 8 8 CYS CA C 13 56.478 0.000 . . . . . . A 8 CYS CA . 30750 1 77 . 1 . 1 8 8 CYS CB C 13 42.793 0.008 . . . . . . A 8 CYS CB . 30750 1 78 . 1 . 1 8 8 CYS N N 15 115.528 0.000 . . . . . . A 8 CYS N . 30750 1 79 . 1 . 1 9 9 GLY H H 1 7.914 0.002 . . . . . . A 9 GLY H . 30750 1 80 . 1 . 1 9 9 GLY HA2 H 1 3.737 0.003 . . . . . . A 9 GLY HA2 . 30750 1 81 . 1 . 1 9 9 GLY HA3 H 1 3.855 0.002 . . . . . . A 9 GLY HA3 . 30750 1 82 . 1 . 1 9 9 GLY CA C 13 45.964 0.002 . . . . . . A 9 GLY CA . 30750 1 83 . 1 . 1 9 9 GLY N N 15 108.149 0.000 . . . . . . A 9 GLY N . 30750 1 84 . 1 . 1 10 10 ALA H H 1 7.730 0.003 . . . . . . A 10 ALA H . 30750 1 85 . 1 . 1 10 10 ALA HA H 1 4.506 0.010 . . . . . . A 10 ALA HA . 30750 1 86 . 1 . 1 10 10 ALA HB1 H 1 1.167 0.002 . . . . . . A 10 ALA HB1 . 30750 1 87 . 1 . 1 10 10 ALA HB2 H 1 1.167 0.002 . . . . . . A 10 ALA HB2 . 30750 1 88 . 1 . 1 10 10 ALA HB3 H 1 1.167 0.002 . . . . . . A 10 ALA HB3 . 30750 1 89 . 1 . 1 10 10 ALA CA C 13 52.404 0.000 . . . . . . A 10 ALA CA . 30750 1 90 . 1 . 1 10 10 ALA CB C 13 21.060 0.000 . . . . . . A 10 ALA CB . 30750 1 91 . 1 . 1 11 11 PHE H H 1 8.234 0.002 . . . . . . A 11 PHE H . 30750 1 92 . 1 . 1 11 11 PHE HA H 1 4.852 0.001 . . . . . . A 11 PHE HA . 30750 1 93 . 1 . 1 11 11 PHE HB2 H 1 3.104 0.002 . . . . . . A 11 PHE HB2 . 30750 1 94 . 1 . 1 11 11 PHE HB3 H 1 2.974 0.001 . . . . . . A 11 PHE HB3 . 30750 1 95 . 1 . 1 11 11 PHE CB C 13 41.248 0.010 . . . . . . A 11 PHE CB . 30750 1 96 . 1 . 1 12 12 LEU HA H 1 4.699 0.010 . . . . . . A 12 LEU HA . 30750 1 97 . 1 . 1 12 12 LEU HB2 H 1 1.515 0.006 . . . . . . A 12 LEU HB2 . 30750 1 98 . 1 . 1 12 12 LEU HB3 H 1 1.319 0.004 . . . . . . A 12 LEU HB3 . 30750 1 99 . 1 . 1 12 12 LEU HG H 1 0.738 0.002 . . . . . . A 12 LEU HG . 30750 1 100 . 1 . 1 12 12 LEU HD11 H 1 0.653 0.000 . . . . . . A 12 LEU HD11 . 30750 1 101 . 1 . 1 12 12 LEU HD12 H 1 0.653 0.000 . . . . . . A 12 LEU HD12 . 30750 1 102 . 1 . 1 12 12 LEU HD13 H 1 0.653 0.000 . . . . . . A 12 LEU HD13 . 30750 1 103 . 1 . 1 12 12 LEU HD21 H 1 0.652 0.000 . . . . . . A 12 LEU HD21 . 30750 1 104 . 1 . 1 12 12 LEU HD22 H 1 0.652 0.000 . . . . . . A 12 LEU HD22 . 30750 1 105 . 1 . 1 12 12 LEU HD23 H 1 0.652 0.000 . . . . . . A 12 LEU HD23 . 30750 1 106 . 1 . 1 12 12 LEU CB C 13 45.388 0.058 . . . . . . A 12 LEU CB . 30750 1 107 . 1 . 1 12 12 LEU CG C 13 25.829 0.000 . . . . . . A 12 LEU CG . 30750 1 108 . 1 . 1 12 12 LEU CD1 C 13 24.415 0.000 . . . . . . A 12 LEU CD1 . 30750 1 109 . 1 . 1 12 12 LEU CD2 C 13 24.415 0.000 . . . . . . A 12 LEU CD2 . 30750 1 110 . 1 . 1 13 13 PHE H H 1 8.754 0.001 . . . . . . A 13 PHE H . 30750 1 111 . 1 . 1 13 13 PHE HA H 1 4.890 0.015 . . . . . . A 13 PHE HA . 30750 1 112 . 1 . 1 13 13 PHE HB2 H 1 2.974 0.004 . . . . . . A 13 PHE HB2 . 30750 1 113 . 1 . 1 13 13 PHE HB3 H 1 2.974 0.004 . . . . . . A 13 PHE HB3 . 30750 1 114 . 1 . 1 13 13 PHE HD1 H 1 7.230 0.002 . . . . . . A 13 PHE HD1 . 30750 1 115 . 1 . 1 13 13 PHE HD2 H 1 7.230 0.002 . . . . . . A 13 PHE HD2 . 30750 1 116 . 1 . 1 13 13 PHE HE1 H 1 7.155 0.000 . . . . . . A 13 PHE HE1 . 30750 1 117 . 1 . 1 13 13 PHE HE2 H 1 7.155 0.000 . . . . . . A 13 PHE HE2 . 30750 1 118 . 1 . 1 13 13 PHE CA C 13 57.086 0.000 . . . . . . A 13 PHE CA . 30750 1 119 . 1 . 1 13 13 PHE CB C 13 41.822 0.000 . . . . . . A 13 PHE CB . 30750 1 120 . 1 . 1 14 14 CYS H H 1 8.150 0.003 . . . . . . A 14 CYS H . 30750 1 121 . 1 . 1 14 14 CYS HA H 1 5.528 0.002 . . . . . . A 14 CYS HA . 30750 1 122 . 1 . 1 14 14 CYS HB2 H 1 2.835 0.001 . . . . . . A 14 CYS HB2 . 30750 1 123 . 1 . 1 14 14 CYS HB3 H 1 2.528 0.001 . . . . . . A 14 CYS HB3 . 30750 1 124 . 1 . 1 14 14 CYS CB C 13 49.188 0.019 . . . . . . A 14 CYS CB . 30750 1 125 . 1 . 1 15 15 ILE H H 1 8.510 0.005 . . . . . . A 15 ILE H . 30750 1 126 . 1 . 1 15 15 ILE HA H 1 4.054 0.003 . . . . . . A 15 ILE HA . 30750 1 127 . 1 . 1 15 15 ILE HB H 1 1.583 0.002 . . . . . . A 15 ILE HB . 30750 1 128 . 1 . 1 15 15 ILE HG12 H 1 1.307 0.002 . . . . . . A 15 ILE HG12 . 30750 1 129 . 1 . 1 15 15 ILE HG13 H 1 1.307 0.002 . . . . . . A 15 ILE HG13 . 30750 1 130 . 1 . 1 15 15 ILE HG21 H 1 0.820 0.003 . . . . . . A 15 ILE HG21 . 30750 1 131 . 1 . 1 15 15 ILE HG22 H 1 0.820 0.003 . . . . . . A 15 ILE HG22 . 30750 1 132 . 1 . 1 15 15 ILE HG23 H 1 0.820 0.003 . . . . . . A 15 ILE HG23 . 30750 1 133 . 1 . 1 15 15 ILE HD11 H 1 0.868 0.002 . . . . . . A 15 ILE HD11 . 30750 1 134 . 1 . 1 15 15 ILE HD12 H 1 0.868 0.002 . . . . . . A 15 ILE HD12 . 30750 1 135 . 1 . 1 15 15 ILE HD13 H 1 0.868 0.002 . . . . . . A 15 ILE HD13 . 30750 1 136 . 1 . 1 15 15 ILE CA C 13 61.003 0.000 . . . . . . A 15 ILE CA . 30750 1 137 . 1 . 1 15 15 ILE CB C 13 41.463 0.000 . . . . . . A 15 ILE CB . 30750 1 138 . 1 . 1 15 15 ILE CG1 C 13 28.522 0.000 . . . . . . A 15 ILE CG1 . 30750 1 139 . 1 . 1 15 15 ILE CD1 C 13 14.240 0.000 . . . . . . A 15 ILE CD1 . 30750 1 140 . 1 . 1 15 15 ILE N N 15 121.356 0.000 . . . . . . A 15 ILE N . 30750 1 141 . 1 . 1 16 16 GLU H H 1 8.861 0.003 . . . . . . A 16 GLU H . 30750 1 142 . 1 . 1 16 16 GLU HA H 1 3.678 0.007 . . . . . . A 16 GLU HA . 30750 1 143 . 1 . 1 16 16 GLU HB2 H 1 2.244 0.005 . . . . . . A 16 GLU HB2 . 30750 1 144 . 1 . 1 16 16 GLU HB3 H 1 1.923 0.006 . . . . . . A 16 GLU HB3 . 30750 1 145 . 1 . 1 16 16 GLU HG2 H 1 2.328 0.013 . . . . . . A 16 GLU HG2 . 30750 1 146 . 1 . 1 16 16 GLU HG3 H 1 2.311 0.011 . . . . . . A 16 GLU HG3 . 30750 1 147 . 1 . 1 16 16 GLU CA C 13 57.331 0.000 . . . . . . A 16 GLU CA . 30750 1 148 . 1 . 1 16 16 GLU CB C 13 27.632 0.003 . . . . . . A 16 GLU CB . 30750 1 149 . 1 . 1 16 16 GLU CG C 13 34.799 0.001 . . . . . . A 16 GLU CG . 30750 1 150 . 1 . 1 16 16 GLU N N 15 123.065 0.000 . . . . . . A 16 GLU N . 30750 1 151 . 1 . 1 17 17 GLY H H 1 8.008 0.003 . . . . . . A 17 GLY H . 30750 1 152 . 1 . 1 17 17 GLY HA2 H 1 3.438 0.017 . . . . . . A 17 GLY HA2 . 30750 1 153 . 1 . 1 17 17 GLY HA3 H 1 4.001 0.016 . . . . . . A 17 GLY HA3 . 30750 1 154 . 1 . 1 17 17 GLY CA C 13 45.850 0.008 . . . . . . A 17 GLY CA . 30750 1 155 . 1 . 1 17 17 GLY N N 15 103.084 0.000 . . . . . . A 17 GLY N . 30750 1 156 . 1 . 1 18 18 ILE H H 1 7.839 0.004 . . . . . . A 18 ILE H . 30750 1 157 . 1 . 1 18 18 ILE HA H 1 4.260 0.002 . . . . . . A 18 ILE HA . 30750 1 158 . 1 . 1 18 18 ILE HB H 1 1.979 0.003 . . . . . . A 18 ILE HB . 30750 1 159 . 1 . 1 18 18 ILE HG12 H 1 1.451 0.001 . . . . . . A 18 ILE HG12 . 30750 1 160 . 1 . 1 18 18 ILE HG13 H 1 1.122 0.001 . . . . . . A 18 ILE HG13 . 30750 1 161 . 1 . 1 18 18 ILE HG21 H 1 0.809 0.000 . . . . . . A 18 ILE HG21 . 30750 1 162 . 1 . 1 18 18 ILE HG22 H 1 0.809 0.000 . . . . . . A 18 ILE HG22 . 30750 1 163 . 1 . 1 18 18 ILE HG23 H 1 0.809 0.000 . . . . . . A 18 ILE HG23 . 30750 1 164 . 1 . 1 18 18 ILE HD11 H 1 0.809 0.002 . . . . . . A 18 ILE HD11 . 30750 1 165 . 1 . 1 18 18 ILE HD12 H 1 0.809 0.002 . . . . . . A 18 ILE HD12 . 30750 1 166 . 1 . 1 18 18 ILE HD13 H 1 0.809 0.002 . . . . . . A 18 ILE HD13 . 30750 1 167 . 1 . 1 18 18 ILE CA C 13 60.508 0.000 . . . . . . A 18 ILE CA . 30750 1 168 . 1 . 1 18 18 ILE CB C 13 39.284 0.000 . . . . . . A 18 ILE CB . 30750 1 169 . 1 . 1 18 18 ILE CG1 C 13 27.595 0.009 . . . . . . A 18 ILE CG1 . 30750 1 170 . 1 . 1 18 18 ILE CD1 C 13 13.758 0.000 . . . . . . A 18 ILE CD1 . 30750 1 171 . 1 . 1 18 18 ILE N N 15 121.431 0.000 . . . . . . A 18 ILE N . 30750 1 172 . 1 . 1 19 19 CYS H H 1 8.267 0.004 . . . . . . A 19 CYS H . 30750 1 173 . 1 . 1 19 19 CYS HA H 1 5.556 0.005 . . . . . . A 19 CYS HA . 30750 1 174 . 1 . 1 19 19 CYS HB2 H 1 2.849 0.002 . . . . . . A 19 CYS HB2 . 30750 1 175 . 1 . 1 19 19 CYS HB3 H 1 2.558 0.007 . . . . . . A 19 CYS HB3 . 30750 1 176 . 1 . 1 19 19 CYS CA C 13 55.403 0.000 . . . . . . A 19 CYS CA . 30750 1 177 . 1 . 1 19 19 CYS CB C 13 48.241 0.004 . . . . . . A 19 CYS CB . 30750 1 178 . 1 . 1 19 19 CYS N N 15 123.468 0.000 . . . . . . A 19 CYS N . 30750 1 179 . 1 . 1 20 20 VAL H H 1 8.884 0.005 . . . . . . A 20 VAL H . 30750 1 180 . 1 . 1 20 20 VAL HA H 1 4.743 0.003 . . . . . . A 20 VAL HA . 30750 1 181 . 1 . 1 20 20 VAL HB H 1 2.165 0.003 . . . . . . A 20 VAL HB . 30750 1 182 . 1 . 1 20 20 VAL HG11 H 1 0.973 0.004 . . . . . . A 20 VAL HG11 . 30750 1 183 . 1 . 1 20 20 VAL HG12 H 1 0.973 0.004 . . . . . . A 20 VAL HG12 . 30750 1 184 . 1 . 1 20 20 VAL HG13 H 1 0.973 0.004 . . . . . . A 20 VAL HG13 . 30750 1 185 . 1 . 1 20 20 VAL HG21 H 1 0.975 0.005 . . . . . . A 20 VAL HG21 . 30750 1 186 . 1 . 1 20 20 VAL HG22 H 1 0.975 0.005 . . . . . . A 20 VAL HG22 . 30750 1 187 . 1 . 1 20 20 VAL HG23 H 1 0.975 0.005 . . . . . . A 20 VAL HG23 . 30750 1 188 . 1 . 1 20 20 VAL CA C 13 58.585 0.000 . . . . . . A 20 VAL CA . 30750 1 189 . 1 . 1 20 20 VAL CB C 13 35.091 0.000 . . . . . . A 20 VAL CB . 30750 1 190 . 1 . 1 20 20 VAL CG1 C 13 22.098 0.000 . . . . . . A 20 VAL CG1 . 30750 1 191 . 1 . 1 20 20 VAL CG2 C 13 20.282 0.000 . . . . . . A 20 VAL CG2 . 30750 1 192 . 1 . 1 21 21 PRO HA H 1 4.720 0.009 . . . . . . A 21 PRO HA . 30750 1 193 . 1 . 1 21 21 PRO HB2 H 1 2.083 0.004 . . . . . . A 21 PRO HB2 . 30750 1 194 . 1 . 1 21 21 PRO HB3 H 1 1.846 0.002 . . . . . . A 21 PRO HB3 . 30750 1 195 . 1 . 1 21 21 PRO HG2 H 1 2.081 0.003 . . . . . . A 21 PRO HG2 . 30750 1 196 . 1 . 1 21 21 PRO HG3 H 1 1.845 0.002 . . . . . . A 21 PRO HG3 . 30750 1 197 . 1 . 1 21 21 PRO HD2 H 1 3.692 0.001 . . . . . . A 21 PRO HD2 . 30750 1 198 . 1 . 1 21 21 PRO HD3 H 1 3.692 0.001 . . . . . . A 21 PRO HD3 . 30750 1 199 . 1 . 1 21 21 PRO CA C 13 63.215 0.000 . . . . . . A 21 PRO CA . 30750 1 200 . 1 . 1 21 21 PRO CB C 13 32.686 0.016 . . . . . . A 21 PRO CB . 30750 1 201 . 1 . 1 21 21 PRO CG C 13 28.131 0.004 . . . . . . A 21 PRO CG . 30750 1 202 . 1 . 1 21 21 PRO CD C 13 51.417 0.000 . . . . . . A 21 PRO CD . 30750 1 203 . 1 . 1 22 22 MET H H 1 8.425 0.005 . . . . . . A 22 MET H . 30750 1 204 . 1 . 1 22 22 MET HA H 1 4.482 0.011 . . . . . . A 22 MET HA . 30750 1 205 . 1 . 1 22 22 MET HB2 H 1 1.824 0.002 . . . . . . A 22 MET HB2 . 30750 1 206 . 1 . 1 22 22 MET HB3 H 1 1.631 0.007 . . . . . . A 22 MET HB3 . 30750 1 207 . 1 . 1 22 22 MET HG2 H 1 2.368 0.012 . . . . . . A 22 MET HG2 . 30750 1 208 . 1 . 1 22 22 MET HG3 H 1 2.368 0.012 . . . . . . A 22 MET HG3 . 30750 1 209 . 1 . 1 22 22 MET HE1 H 1 1.890 0.000 . . . . . . A 22 MET HE1 . 30750 1 210 . 1 . 1 22 22 MET HE2 H 1 1.890 0.000 . . . . . . A 22 MET HE2 . 30750 1 211 . 1 . 1 22 22 MET HE3 H 1 1.890 0.000 . . . . . . A 22 MET HE3 . 30750 1 212 . 1 . 1 22 22 MET CA C 13 55.472 0.000 . . . . . . A 22 MET CA . 30750 1 213 . 1 . 1 22 22 MET CB C 13 35.015 0.000 . . . . . . A 22 MET CB . 30750 1 214 . 1 . 1 22 22 MET CG C 13 33.088 0.000 . . . . . . A 22 MET CG . 30750 1 215 . 1 . 1 22 22 MET CE C 13 17.820 0.000 . . . . . . A 22 MET CE . 30750 1 216 . 1 . 1 22 22 MET N N 15 120.764 0.000 . . . . . . A 22 MET N . 30750 1 217 . 1 . 1 23 23 ILE H H 1 7.673 0.002 . . . . . . A 23 ILE H . 30750 1 218 . 1 . 1 23 23 ILE HA H 1 4.210 0.005 . . . . . . A 23 ILE HA . 30750 1 219 . 1 . 1 23 23 ILE HB H 1 1.762 0.002 . . . . . . A 23 ILE HB . 30750 1 220 . 1 . 1 23 23 ILE HG12 H 1 1.414 0.001 . . . . . . A 23 ILE HG12 . 30750 1 221 . 1 . 1 23 23 ILE HG13 H 1 1.099 0.009 . . . . . . A 23 ILE HG13 . 30750 1 222 . 1 . 1 23 23 ILE HG21 H 1 0.863 0.003 . . . . . . A 23 ILE HG21 . 30750 1 223 . 1 . 1 23 23 ILE HG22 H 1 0.863 0.003 . . . . . . A 23 ILE HG22 . 30750 1 224 . 1 . 1 23 23 ILE HG23 H 1 0.863 0.003 . . . . . . A 23 ILE HG23 . 30750 1 225 . 1 . 1 23 23 ILE HD11 H 1 0.812 0.002 . . . . . . A 23 ILE HD11 . 30750 1 226 . 1 . 1 23 23 ILE HD12 H 1 0.812 0.002 . . . . . . A 23 ILE HD12 . 30750 1 227 . 1 . 1 23 23 ILE HD13 H 1 0.812 0.002 . . . . . . A 23 ILE HD13 . 30750 1 228 . 1 . 1 23 23 ILE CA C 13 60.865 0.000 . . . . . . A 23 ILE CA . 30750 1 229 . 1 . 1 23 23 ILE CB C 13 39.724 0.000 . . . . . . A 23 ILE CB . 30750 1 230 . 1 . 1 23 23 ILE CG1 C 13 27.866 0.000 . . . . . . A 23 ILE CG1 . 30750 1 231 . 1 . 1 23 23 ILE CG2 C 13 18.266 0.000 . . . . . . A 23 ILE CG2 . 30750 1 232 . 1 . 1 23 23 ILE N N 15 119.812 0.000 . . . . . . A 23 ILE N . 30750 1 233 . 1 . 1 24 24 NH2 N N 15 109.688 0.000 . . . . . . A 24 NH2 N . 30750 1 234 . 1 . 1 24 24 NH2 HN1 H 1 7.465 0.000 . . . . . . A 24 NH2 HN1 . 30750 1 235 . 1 . 1 24 24 NH2 HN2 H 1 6.815 0.000 . . . . . . A 24 NH2 HN2 . 30750 1 stop_ save_