################################### # 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 52977 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ChemicalShifts _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-15N HSQC' . . . 52977 1 2 '3D 1H-15N NOESY' . . . 52977 1 3 '3D 1H-15N TOCSY' . . . 52977 1 4 '2D 1H-13C HSQC' . . . 52977 1 5 '3D 1H-13C NOESY' . . . 52977 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52977 1 2 $software_2 . . 52977 1 3 $software_3 . . 52977 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 3 3 CYS H H 1 7.857 . . . . . . . . 2 C HN . 52977 1 2 . 1 . 1 3 3 CYS HA H 1 5.021 . . . . . . . . 2 C HA . 52977 1 3 . 1 . 1 3 3 CYS HB2 H 1 3.155 . . . . . . . . 2 C HB2 . 52977 1 4 . 1 . 1 3 3 CYS HB3 H 1 2.860 . . . . . . . . 2 C HB3 . 52977 1 5 . 1 . 1 3 3 CYS CA C 13 53.724 . . . . . . . . 2 C CA . 52977 1 6 . 1 . 1 3 3 CYS CB C 13 43.369 . . . . . . . . 2 C CB . 52977 1 7 . 1 . 1 3 3 CYS N N 15 116.860 . . . . . . . . 2 C N . 52977 1 8 . 1 . 1 4 4 GLN H H 1 9.159 . . . . . . . . 3 Q HN . 52977 1 9 . 1 . 1 4 4 GLN HA H 1 4.491 . . . . . . . . 3 Q HA . 52977 1 10 . 1 . 1 4 4 GLN HB2 H 1 2.053 . . . . . . . . 3 Q HB2 . 52977 1 11 . 1 . 1 4 4 GLN HB3 H 1 2.170 . . . . . . . . 3 Q HB3 . 52977 1 12 . 1 . 1 4 4 GLN HG2 H 1 2.345 . . . . . . . . 3 Q QG . 52977 1 13 . 1 . 1 4 4 GLN HG3 H 1 2.345 . . . . . . . . 3 Q QG . 52977 1 14 . 1 . 1 4 4 GLN HE21 H 1 8.763 . . . . . . . . 3 Q HE21 . 52977 1 15 . 1 . 1 4 4 GLN HE22 H 1 8.764 . . . . . . . . 3 Q HE22 . 52977 1 16 . 1 . 1 4 4 GLN CA C 13 55.576 . . . . . . . . 3 Q CA . 52977 1 17 . 1 . 1 4 4 GLN N N 15 117.892 . . . . . . . . 3 Q N . 52977 1 18 . 1 . 1 4 4 GLN NE2 N 15 113.085 . . . . . . . . 3 Q NE2 . 52977 1 19 . 1 . 1 6 6 TRP H H 1 7.987 . . . . . . . . 5 W HN . 52977 1 20 . 1 . 1 6 6 TRP HA H 1 4.107 . . . . . . . . 5 W HA . 52977 1 21 . 1 . 1 6 6 TRP HB2 H 1 3.161 . . . . . . . . 5 W HB2 . 52977 1 22 . 1 . 1 6 6 TRP HB3 H 1 3.046 . . . . . . . . 5 W HB3 . 52977 1 23 . 1 . 1 6 6 TRP HD1 H 1 7.525 . . . . . . . . 5 W HD1 . 52977 1 24 . 1 . 1 6 6 TRP HE1 H 1 11.392 . . . . . . . . 5 W HE1 . 52977 1 25 . 1 . 1 6 6 TRP HE3 H 1 7.525 . . . . . . . . 5 W HE3 . 52977 1 26 . 1 . 1 6 6 TRP CA C 13 59.179 . . . . . . . . 5 W CA . 52977 1 27 . 1 . 1 6 6 TRP CB C 13 28.277 . . . . . . . . 5 W CB . 52977 1 28 . 1 . 1 6 6 TRP N N 15 118.957 . . . . . . . . 5 W N . 52977 1 29 . 1 . 1 6 6 TRP NE1 N 15 132.451 . . . . . . . . 5 W NE1 . 52977 1 30 . 1 . 1 7 7 MET H H 1 9.380 . . . . . . . . 6 M HN . 52977 1 31 . 1 . 1 7 7 MET HA H 1 3.914 . . . . . . . . 6 M HA . 52977 1 32 . 1 . 1 7 7 MET HB2 H 1 0.588 . . . . . . . . 6 M HB2 . 52977 1 33 . 1 . 1 7 7 MET HB3 H 1 1.344 . . . . . . . . 6 M HB3 . 52977 1 34 . 1 . 1 7 7 MET HG2 H 1 1.752 . . . . . . . . 6 M HG2 . 52977 1 35 . 1 . 1 7 7 MET HG3 H 1 1.986 . . . . . . . . 6 M HG3 . 52977 1 36 . 1 . 1 7 7 MET HE1 H 1 0.806 . . . . . . . . 6 M HE . 52977 1 37 . 1 . 1 7 7 MET HE2 H 1 0.806 . . . . . . . . 6 M HE . 52977 1 38 . 1 . 1 7 7 MET HE3 H 1 0.806 . . . . . . . . 6 M HE . 52977 1 39 . 1 . 1 7 7 MET CA C 13 56.697 . . . . . . . . 6 M CA . 52977 1 40 . 1 . 1 7 7 MET CB C 13 30.681 . . . . . . . . 6 M CB . 52977 1 41 . 1 . 1 7 7 MET CG C 13 27.387 . . . . . . . . 6 M CG . 52977 1 42 . 1 . 1 7 7 MET N N 15 117.893 . . . . . . . . 6 M N . 52977 1 43 . 1 . 1 8 8 TRP H H 1 8.746 . . . . . . . . 7 W HN . 52977 1 44 . 1 . 1 8 8 TRP HA H 1 5.054 . . . . . . . . 7 W HA . 52977 1 45 . 1 . 1 8 8 TRP HB2 H 1 3.620 . . . . . . . . 7 W HB2 . 52977 1 46 . 1 . 1 8 8 TRP HB3 H 1 3.462 . . . . . . . . 7 W HB3 . 52977 1 47 . 1 . 1 8 8 TRP HD1 H 1 7.104 . . . . . . . . 7 W HD1 . 52977 1 48 . 1 . 1 8 8 TRP HE1 H 1 10.232 . . . . . . . . 7 W HE1 . 52977 1 49 . 1 . 1 8 8 TRP HE3 H 1 7.743 . . . . . . . . 7 W HE3 . 52977 1 50 . 1 . 1 8 8 TRP HZ3 H 1 7.745 . . . . . . . . 7 W HZ3 . 52977 1 51 . 1 . 1 8 8 TRP HH2 H 1 7.625 . . . . . . . . 7 W HH2 . 52977 1 52 . 1 . 1 8 8 TRP CA C 13 55.872 . . . . . . . . 7 W CA . 52977 1 53 . 1 . 1 8 8 TRP CB C 13 29.612 . . . . . . . . 7 W CB . 52977 1 54 . 1 . 1 8 8 TRP N N 15 122.338 . . . . . . . . 7 W N . 52977 1 55 . 1 . 1 8 8 TRP NE1 N 15 129.203 . . . . . . . . 7 W NE1 . 52977 1 56 . 1 . 1 9 9 THR H H 1 8.548 . . . . . . . . 8 T HN . 52977 1 57 . 1 . 1 9 9 THR HA H 1 4.514 . . . . . . . . 8 T HA . 52977 1 58 . 1 . 1 9 9 THR HB H 1 4.294 . . . . . . . . 8 T HB . 52977 1 59 . 1 . 1 9 9 THR HG21 H 1 1.282 . . . . . . . . 8 T QG2 . 52977 1 60 . 1 . 1 9 9 THR HG22 H 1 1.282 . . . . . . . . 8 T QG2 . 52977 1 61 . 1 . 1 9 9 THR HG23 H 1 1.282 . . . . . . . . 8 T QG2 . 52977 1 62 . 1 . 1 9 9 THR CA C 13 62.970 . . . . . . . . 8 T CA . 52977 1 63 . 1 . 1 9 9 THR CB C 13 69.920 . . . . . . . . 8 T CB . 52977 1 64 . 1 . 1 9 9 THR CG2 C 13 22.139 . . . . . . . . 8 T CG2 . 52977 1 65 . 1 . 1 9 9 THR N N 15 113.044 . . . . . . . . 8 T N . 52977 1 66 . 1 . 1 10 10 CYS H H 1 7.827 . . . . . . . . 9 C HN . 52977 1 67 . 1 . 1 10 10 CYS HA H 1 5.208 . . . . . . . . 9 C HA . 52977 1 68 . 1 . 1 10 10 CYS HB2 H 1 3.386 . . . . . . . . 9 C QB . 52977 1 69 . 1 . 1 10 10 CYS HB3 H 1 3.386 . . . . . . . . 9 C QB . 52977 1 70 . 1 . 1 10 10 CYS CA C 13 53.779 . . . . . . . . 9 C CA . 52977 1 71 . 1 . 1 10 10 CYS CB C 13 40.516 . . . . . . . . 9 C CB . 52977 1 72 . 1 . 1 10 10 CYS N N 15 115.897 . . . . . . . . 9 C N . 52977 1 73 . 1 . 1 11 11 ASP H H 1 8.667 . . . . . . . . 10 D HN . 52977 1 74 . 1 . 1 11 11 ASP HA H 1 4.393 . . . . . . . . 10 D HA . 52977 1 75 . 1 . 1 11 11 ASP HB2 H 1 3.143 . . . . . . . . 10 D QB . 52977 1 76 . 1 . 1 11 11 ASP HB3 H 1 3.143 . . . . . . . . 10 D QB . 52977 1 77 . 1 . 1 11 11 ASP CA C 13 54.156 . . . . . . . . 10 D CA . 52977 1 78 . 1 . 1 11 11 ASP CB C 13 40.098 . . . . . . . . 10 D CB . 52977 1 79 . 1 . 1 11 11 ASP N N 15 119.021 . . . . . . . . 10 D N . 52977 1 80 . 1 . 1 12 12 GLU H H 1 8.615 . . . . . . . . 11 E HN . 52977 1 81 . 1 . 1 12 12 GLU HA H 1 4.001 . . . . . . . . 11 E HA . 52977 1 82 . 1 . 1 12 12 GLU HB2 H 1 2.064 . . . . . . . . 11 E QB . 52977 1 83 . 1 . 1 12 12 GLU HB3 H 1 2.064 . . . . . . . . 11 E QB . 52977 1 84 . 1 . 1 12 12 GLU HG2 H 1 2.346 . . . . . . . . 11 E QG . 52977 1 85 . 1 . 1 12 12 GLU HG3 H 1 2.346 . . . . . . . . 11 E QG . 52977 1 86 . 1 . 1 12 12 GLU CA C 13 59.451 . . . . . . . . 11 E CA . 52977 1 87 . 1 . 1 12 12 GLU CB C 13 29.329 . . . . . . . . 11 E CB . 52977 1 88 . 1 . 1 12 12 GLU CG C 13 36.525 . . . . . . . . 11 E CG . 52977 1 89 . 1 . 1 12 12 GLU N N 15 116.293 . . . . . . . . 11 E N . 52977 1 90 . 1 . 1 13 13 GLU H H 1 8.246 . . . . . . . . 12 E HN . 52977 1 91 . 1 . 1 13 13 GLU HA H 1 4.378 . . . . . . . . 12 E HA . 52977 1 92 . 1 . 1 13 13 GLU HB2 H 1 1.832 . . . . . . . . 12 E HB2 . 52977 1 93 . 1 . 1 13 13 GLU HB3 H 1 2.019 . . . . . . . . 12 E HB3 . 52977 1 94 . 1 . 1 13 13 GLU HG2 H 1 2.229 . . . . . . . . 12 E QG . 52977 1 95 . 1 . 1 13 13 GLU HG3 H 1 2.229 . . . . . . . . 12 E QG . 52977 1 96 . 1 . 1 13 13 GLU CA C 13 55.868 . . . . . . . . 12 E CA . 52977 1 97 . 1 . 1 13 13 GLU CB C 13 29.487 . . . . . . . . 12 E CB . 52977 1 98 . 1 . 1 13 13 GLU CG C 13 36.837 . . . . . . . . 12 E CG . 52977 1 99 . 1 . 1 13 13 GLU N N 15 116.499 . . . . . . . . 12 E N . 52977 1 100 . 1 . 1 14 14 ARG H H 1 8.279 . . . . . . . . 13 R HN . 52977 1 101 . 1 . 1 14 14 ARG HA H 1 4.508 . . . . . . . . 13 R HA . 52977 1 102 . 1 . 1 14 14 ARG HB2 H 1 1.845 . . . . . . . . 13 R HB2 . 52977 1 103 . 1 . 1 14 14 ARG HB3 H 1 1.833 . . . . . . . . 13 R HB3 . 52977 1 104 . 1 . 1 14 14 ARG HG2 H 1 1.625 . . . . . . . . 13 R HG2 . 52977 1 105 . 1 . 1 14 14 ARG HG3 H 1 1.432 . . . . . . . . 13 R HG3 . 52977 1 106 . 1 . 1 14 14 ARG HD2 H 1 3.224 . . . . . . . . 13 R HD2 . 52977 1 107 . 1 . 1 14 14 ARG HD3 H 1 3.061 . . . . . . . . 13 R HD3 . 52977 1 108 . 1 . 1 14 14 ARG CA C 13 54.593 . . . . . . . . 13 R CA . 52977 1 109 . 1 . 1 14 14 ARG CB C 13 33.263 . . . . . . . . 13 R CB . 52977 1 110 . 1 . 1 14 14 ARG CG C 13 26.901 . . . . . . . . 13 R CG . 52977 1 111 . 1 . 1 14 14 ARG CD C 13 43.688 . . . . . . . . 13 R CD . 52977 1 112 . 1 . 1 14 14 ARG N N 15 124.433 . . . . . . . . 13 R N . 52977 1 113 . 1 . 1 15 15 LYS H H 1 7.850 . . . . . . . . 14 K HN . 52977 1 114 . 1 . 1 15 15 LYS HA H 1 4.375 . . . . . . . . 14 K HA . 52977 1 115 . 1 . 1 15 15 LYS HB2 H 1 1.747 . . . . . . . . 14 K QB . 52977 1 116 . 1 . 1 15 15 LYS HB3 H 1 1.747 . . . . . . . . 14 K QB . 52977 1 117 . 1 . 1 15 15 LYS HG2 H 1 1.460 . . . . . . . . 14 K HG2 . 52977 1 118 . 1 . 1 15 15 LYS HG3 H 1 1.639 . . . . . . . . 14 K HG3 . 52977 1 119 . 1 . 1 15 15 LYS HD2 H 1 1.931 . . . . . . . . 14 K QD . 52977 1 120 . 1 . 1 15 15 LYS HD3 H 1 1.931 . . . . . . . . 14 K QD . 52977 1 121 . 1 . 1 15 15 LYS HE2 H 1 3.100 . . . . . . . . 14 K QE . 52977 1 122 . 1 . 1 15 15 LYS HE3 H 1 3.100 . . . . . . . . 14 K QE . 52977 1 123 . 1 . 1 15 15 LYS CA C 13 57.222 . . . . . . . . 14 K CA . 52977 1 124 . 1 . 1 15 15 LYS CB C 13 32.820 . . . . . . . . 14 K CB . 52977 1 125 . 1 . 1 15 15 LYS CG C 13 25.195 . . . . . . . . 14 K CG . 52977 1 126 . 1 . 1 15 15 LYS CD C 13 29.581 . . . . . . . . 14 K CD . 52977 1 127 . 1 . 1 15 15 LYS CE C 13 42.066 . . . . . . . . 14 K CE . 52977 1 128 . 1 . 1 15 15 LYS N N 15 121.006 . . . . . . . . 14 K N . 52977 1 129 . 1 . 1 16 16 CYS H H 1 9.171 . . . . . . . . 15 C HN . 52977 1 130 . 1 . 1 16 16 CYS HA H 1 5.000 . . . . . . . . 15 C HA . 52977 1 131 . 1 . 1 16 16 CYS HB2 H 1 3.189 . . . . . . . . 15 C HB2 . 52977 1 132 . 1 . 1 16 16 CYS HB3 H 1 2.522 . . . . . . . . 15 C HB3 . 52977 1 133 . 1 . 1 16 16 CYS CA C 13 55.597 . . . . . . . . 15 C CA . 52977 1 134 . 1 . 1 16 16 CYS CB C 13 41.070 . . . . . . . . 15 C CB . 52977 1 135 . 1 . 1 16 16 CYS N N 15 119.210 . . . . . . . . 15 C N . 52977 1 136 . 1 . 1 17 17 CYS H H 1 9.122 . . . . . . . . 16 C HN . 52977 1 137 . 1 . 1 17 17 CYS HA H 1 4.525 . . . . . . . . 16 C HA . 52977 1 138 . 1 . 1 17 17 CYS HB2 H 1 2.479 . . . . . . . . 16 C HB2 . 52977 1 139 . 1 . 1 17 17 CYS HB3 H 1 3.404 . . . . . . . . 16 C HB3 . 52977 1 140 . 1 . 1 17 17 CYS CA C 13 53.943 . . . . . . . . 16 C CA . 52977 1 141 . 1 . 1 17 17 CYS CB C 13 40.516 . . . . . . . . 16 C CB . 52977 1 142 . 1 . 1 17 17 CYS N N 15 121.048 . . . . . . . . 16 C N . 52977 1 143 . 1 . 1 18 18 GLU H H 1 8.353 . . . . . . . . 17 E HN . 52977 1 144 . 1 . 1 18 18 GLU HA H 1 4.077 . . . . . . . . 17 E HA . 52977 1 145 . 1 . 1 18 18 GLU HB2 H 1 1.928 . . . . . . . . 17 E QB . 52977 1 146 . 1 . 1 18 18 GLU HB3 H 1 1.928 . . . . . . . . 17 E QB . 52977 1 147 . 1 . 1 18 18 GLU HG2 H 1 2.297 . . . . . . . . 17 E QG . 52977 1 148 . 1 . 1 18 18 GLU HG3 H 1 2.297 . . . . . . . . 17 E QG . 52977 1 149 . 1 . 1 18 18 GLU CA C 13 58.069 . . . . . . . . 17 E CA . 52977 1 150 . 1 . 1 18 18 GLU CB C 13 29.581 . . . . . . . . 17 E CB . 52977 1 151 . 1 . 1 18 18 GLU CG C 13 35.984 . . . . . . . . 17 E CG . 52977 1 152 . 1 . 1 18 18 GLU N N 15 119.073 . . . . . . . . 17 E N . 52977 1 153 . 1 . 1 20 20 LEU H H 1 7.602 . . . . . . . . 19 L HN . 52977 1 154 . 1 . 1 20 20 LEU HA H 1 5.159 . . . . . . . . 19 L HA . 52977 1 155 . 1 . 1 20 20 LEU HB2 H 1 2.133 . . . . . . . . 19 L QB . 52977 1 156 . 1 . 1 20 20 LEU HB3 H 1 2.133 . . . . . . . . 19 L QB . 52977 1 157 . 1 . 1 20 20 LEU HG H 1 1.281 . . . . . . . . 19 L HG . 52977 1 158 . 1 . 1 20 20 LEU HD11 H 1 0.771 . . . . . . . . 19 L QD1 . 52977 1 159 . 1 . 1 20 20 LEU HD12 H 1 0.771 . . . . . . . . 19 L QD1 . 52977 1 160 . 1 . 1 20 20 LEU HD13 H 1 0.771 . . . . . . . . 19 L QD1 . 52977 1 161 . 1 . 1 20 20 LEU HD21 H 1 0.808 . . . . . . . . 19 L QD2 . 52977 1 162 . 1 . 1 20 20 LEU HD22 H 1 0.808 . . . . . . . . 19 L QD2 . 52977 1 163 . 1 . 1 20 20 LEU HD23 H 1 0.808 . . . . . . . . 19 L QD2 . 52977 1 164 . 1 . 1 20 20 LEU CA C 13 52.830 . . . . . . . . 19 L CA . 52977 1 165 . 1 . 1 20 20 LEU CB C 13 44.617 . . . . . . . . 19 L CB . 52977 1 166 . 1 . 1 20 20 LEU CG C 13 25.354 . . . . . . . . 19 L CG . 52977 1 167 . 1 . 1 20 20 LEU CD1 C 13 23.617 . . . . . . . . 19 L CD1 . 52977 1 168 . 1 . 1 20 20 LEU CD2 C 13 22.860 . . . . . . . . 19 L CD2 . 52977 1 169 . 1 . 1 20 20 LEU N N 15 120.390 . . . . . . . . 19 L N . 52977 1 170 . 1 . 1 21 21 VAL H H 1 9.507 . . . . . . . . 20 V HN . 52977 1 171 . 1 . 1 21 21 VAL HA H 1 4.465 . . . . . . . . 20 V HA . 52977 1 172 . 1 . 1 21 21 VAL HB H 1 1.861 . . . . . . . . 20 V HB . 52977 1 173 . 1 . 1 21 21 VAL HG11 H 1 0.813 . . . . . . . . 20 V QG1 . 52977 1 174 . 1 . 1 21 21 VAL HG12 H 1 0.813 . . . . . . . . 20 V QG1 . 52977 1 175 . 1 . 1 21 21 VAL HG13 H 1 0.813 . . . . . . . . 20 V QG1 . 52977 1 176 . 1 . 1 21 21 VAL HG21 H 1 0.811 . . . . . . . . 20 V QG2 . 52977 1 177 . 1 . 1 21 21 VAL HG22 H 1 0.811 . . . . . . . . 20 V QG2 . 52977 1 178 . 1 . 1 21 21 VAL HG23 H 1 0.811 . . . . . . . . 20 V QG2 . 52977 1 179 . 1 . 1 21 21 VAL CA C 13 59.611 . . . . . . . . 20 V CA . 52977 1 180 . 1 . 1 21 21 VAL CB C 13 35.108 . . . . . . . . 20 V CB . 52977 1 181 . 1 . 1 21 21 VAL CG1 C 13 20.819 . . . . . . . . 20 V CG1 . 52977 1 182 . 1 . 1 21 21 VAL CG2 C 13 20.184 . . . . . . . . 20 V CG2 . 52977 1 183 . 1 . 1 21 21 VAL N N 15 118.361 . . . . . . . . 20 V N . 52977 1 184 . 1 . 1 22 22 CYS H H 1 9.020 . . . . . . . . 21 C HN . 52977 1 185 . 1 . 1 22 22 CYS HA H 1 4.756 . . . . . . . . 21 C HA . 52977 1 186 . 1 . 1 22 22 CYS HB2 H 1 3.366 . . . . . . . . 21 C HB2 . 52977 1 187 . 1 . 1 22 22 CYS HB3 H 1 2.839 . . . . . . . . 21 C HB3 . 52977 1 188 . 1 . 1 22 22 CYS CA C 13 57.713 . . . . . . . . 21 C CA . 52977 1 189 . 1 . 1 22 22 CYS CB C 13 39.618 . . . . . . . . 21 C CB . 52977 1 190 . 1 . 1 22 22 CYS N N 15 123.869 . . . . . . . . 21 C N . 52977 1 191 . 1 . 1 23 23 ARG H H 1 8.307 . . . . . . . . 22 R HN . 52977 1 192 . 1 . 1 23 23 ARG HA H 1 4.503 . . . . . . . . 22 R HA . 52977 1 193 . 1 . 1 23 23 ARG HB2 H 1 1.672 . . . . . . . . 22 R QB . 52977 1 194 . 1 . 1 23 23 ARG HB3 H 1 1.672 . . . . . . . . 22 R QB . 52977 1 195 . 1 . 1 23 23 ARG HG2 H 1 1.453 . . . . . . . . 22 R QG . 52977 1 196 . 1 . 1 23 23 ARG HG3 H 1 1.453 . . . . . . . . 22 R QG . 52977 1 197 . 1 . 1 23 23 ARG HD2 H 1 3.154 . . . . . . . . 22 R HD2 . 52977 1 198 . 1 . 1 23 23 ARG HD3 H 1 2.982 . . . . . . . . 22 R HD3 . 52977 1 199 . 1 . 1 23 23 ARG CA C 13 54.593 . . . . . . . . 22 R CA . 52977 1 200 . 1 . 1 23 23 ARG CB C 13 30.108 . . . . . . . . 22 R CB . 52977 1 201 . 1 . 1 23 23 ARG CG C 13 26.946 . . . . . . . . 22 R CG . 52977 1 202 . 1 . 1 23 23 ARG CD C 13 43.274 . . . . . . . . 22 R CD . 52977 1 203 . 1 . 1 23 23 ARG N N 15 135.376 . . . . . . . . 22 R N . 52977 1 204 . 1 . 1 24 24 LEU H H 1 8.029 . . . . . . . . 23 L HN . 52977 1 205 . 1 . 1 24 24 LEU HA H 1 3.754 . . . . . . . . 23 L HA . 52977 1 206 . 1 . 1 24 24 LEU HB2 H 1 1.137 . . . . . . . . 23 L QB . 52977 1 207 . 1 . 1 24 24 LEU HB3 H 1 1.137 . . . . . . . . 23 L QB . 52977 1 208 . 1 . 1 24 24 LEU HG H 1 1.128 . . . . . . . . 23 L HG . 52977 1 209 . 1 . 1 24 24 LEU HD11 H 1 0.846 . . . . . . . . 23 L QQD . 52977 1 210 . 1 . 1 24 24 LEU HD12 H 1 0.846 . . . . . . . . 23 L QQD . 52977 1 211 . 1 . 1 24 24 LEU HD13 H 1 0.846 . . . . . . . . 23 L QQD . 52977 1 212 . 1 . 1 24 24 LEU HD21 H 1 0.846 . . . . . . . . 23 L QQD . 52977 1 213 . 1 . 1 24 24 LEU HD22 H 1 0.846 . . . . . . . . 23 L QQD . 52977 1 214 . 1 . 1 24 24 LEU HD23 H 1 0.846 . . . . . . . . 23 L QQD . 52977 1 215 . 1 . 1 24 24 LEU CA C 13 61.604 . . . . . . . . 23 L CA . 52977 1 216 . 1 . 1 24 24 LEU CB C 13 40.300 . . . . . . . . 23 L CB . 52977 1 217 . 1 . 1 24 24 LEU CG C 13 25.762 . . . . . . . . 23 L CG . 52977 1 218 . 1 . 1 24 24 LEU CD1 C 13 24.938 . . . . . . . . 23 L CD* . 52977 1 219 . 1 . 1 24 24 LEU CD2 C 13 24.938 . . . . . . . . 23 L CD* . 52977 1 220 . 1 . 1 24 24 LEU N N 15 123.660 . . . . . . . . 23 L N . 52977 1 221 . 1 . 1 25 25 TRP H H 1 8.118 . . . . . . . . 24 W HN . 52977 1 222 . 1 . 1 25 25 TRP HA H 1 5.254 . . . . . . . . 24 W HA . 52977 1 223 . 1 . 1 25 25 TRP HB2 H 1 3.006 . . . . . . . . 24 W HB2 . 52977 1 224 . 1 . 1 25 25 TRP HB3 H 1 2.715 . . . . . . . . 24 W HB3 . 52977 1 225 . 1 . 1 25 25 TRP HD1 H 1 7.049 . . . . . . . . 24 W HD1 . 52977 1 226 . 1 . 1 25 25 TRP HE1 H 1 10.296 . . . . . . . . 24 W HE1 . 52977 1 227 . 1 . 1 25 25 TRP HE3 H 1 7.457 . . . . . . . . 24 W HE3 . 52977 1 228 . 1 . 1 25 25 TRP CA C 13 56.499 . . . . . . . . 24 W CA . 52977 1 229 . 1 . 1 25 25 TRP CB C 13 32.250 . . . . . . . . 24 W CB . 52977 1 230 . 1 . 1 25 25 TRP N N 15 116.433 . . . . . . . . 24 W N . 52977 1 231 . 1 . 1 25 25 TRP NE1 N 15 129.945 . . . . . . . . 24 W NE1 . 52977 1 232 . 1 . 1 26 26 CYS H H 1 8.826 . . . . . . . . 25 C HN . 52977 1 233 . 1 . 1 26 26 CYS HA H 1 4.926 . . . . . . . . 25 C HA . 52977 1 234 . 1 . 1 26 26 CYS HB2 H 1 3.486 . . . . . . . . 25 C HB2 . 52977 1 235 . 1 . 1 26 26 CYS HB3 H 1 2.821 . . . . . . . . 25 C HB3 . 52977 1 236 . 1 . 1 26 26 CYS CA C 13 55.842 . . . . . . . . 25 C CA . 52977 1 237 . 1 . 1 26 26 CYS CB C 13 40.721 . . . . . . . . 25 C CB . 52977 1 238 . 1 . 1 26 26 CYS N N 15 118.435 . . . . . . . . 25 C N . 52977 1 239 . 1 . 1 27 27 LYS H H 1 9.519 . . . . . . . . 26 K HN . 52977 1 240 . 1 . 1 27 27 LYS HA H 1 5.028 . . . . . . . . 26 K HA . 52977 1 241 . 1 . 1 27 27 LYS HB2 H 1 2.109 . . . . . . . . 26 K HB2 . 52977 1 242 . 1 . 1 27 27 LYS HB3 H 1 1.695 . . . . . . . . 26 K HB3 . 52977 1 243 . 1 . 1 27 27 LYS HG2 H 1 1.278 . . . . . . . . 26 K QG . 52977 1 244 . 1 . 1 27 27 LYS HG3 H 1 1.278 . . . . . . . . 26 K QG . 52977 1 245 . 1 . 1 27 27 LYS HD2 H 1 1.512 . . . . . . . . 26 K QD . 52977 1 246 . 1 . 1 27 27 LYS HD3 H 1 1.512 . . . . . . . . 26 K QD . 52977 1 247 . 1 . 1 27 27 LYS HE2 H 1 2.747 . . . . . . . . 26 K QE . 52977 1 248 . 1 . 1 27 27 LYS HE3 H 1 2.747 . . . . . . . . 26 K QE . 52977 1 249 . 1 . 1 27 27 LYS CA C 13 55.022 . . . . . . . . 26 K CA . 52977 1 250 . 1 . 1 27 27 LYS CB C 13 35.918 . . . . . . . . 26 K CB . 52977 1 251 . 1 . 1 27 27 LYS CG C 13 25.354 . . . . . . . . 26 K CG . 52977 1 252 . 1 . 1 27 27 LYS CE C 13 41.767 . . . . . . . . 26 K CE . 52977 1 253 . 1 . 1 27 27 LYS N N 15 126.688 . . . . . . . . 26 K N . 52977 1 254 . 1 . 1 28 28 LYS H H 1 8.956 . . . . . . . . 27 K HN . 52977 1 255 . 1 . 1 28 28 LYS HA H 1 4.367 . . . . . . . . 27 K HA . 52977 1 256 . 1 . 1 28 28 LYS HB2 H 1 1.854 . . . . . . . . 27 K QB . 52977 1 257 . 1 . 1 28 28 LYS HB3 H 1 1.854 . . . . . . . . 27 K QB . 52977 1 258 . 1 . 1 28 28 LYS HG2 H 1 1.122 . . . . . . . . 27 K HG2 . 52977 1 259 . 1 . 1 28 28 LYS HG3 H 1 1.332 . . . . . . . . 27 K HG3 . 52977 1 260 . 1 . 1 28 28 LYS HD2 H 1 1.579 . . . . . . . . 27 K QD . 52977 1 261 . 1 . 1 28 28 LYS HD3 H 1 1.579 . . . . . . . . 27 K QD . 52977 1 262 . 1 . 1 28 28 LYS CA C 13 57.222 . . . . . . . . 27 K CA . 52977 1 263 . 1 . 1 28 28 LYS CB C 13 33.263 . . . . . . . . 27 K CB . 52977 1 264 . 1 . 1 28 28 LYS CG C 13 27.067 . . . . . . . . 27 K CG . 52977 1 265 . 1 . 1 28 28 LYS CD C 13 29.303 . . . . . . . . 27 K CD . 52977 1 266 . 1 . 1 28 28 LYS N N 15 120.330 . . . . . . . . 27 K N . 52977 1 267 . 1 . 1 29 29 LYS H H 1 8.256 . . . . . . . . 28 K HN . 52977 1 268 . 1 . 1 29 29 LYS HA H 1 3.964 . . . . . . . . 28 K HA . 52977 1 269 . 1 . 1 29 29 LYS HB2 H 1 1.747 . . . . . . . . 28 K HB2 . 52977 1 270 . 1 . 1 29 29 LYS HB3 H 1 1.603 . . . . . . . . 28 K HB3 . 52977 1 271 . 1 . 1 29 29 LYS HG2 H 1 1.289 . . . . . . . . 28 K QG . 52977 1 272 . 1 . 1 29 29 LYS HG3 H 1 1.289 . . . . . . . . 28 K QG . 52977 1 273 . 1 . 1 29 29 LYS HE2 H 1 2.854 . . . . . . . . 28 K QE . 52977 1 274 . 1 . 1 29 29 LYS HE3 H 1 2.854 . . . . . . . . 28 K QE . 52977 1 275 . 1 . 1 29 29 LYS CA C 13 58.362 . . . . . . . . 28 K CA . 52977 1 276 . 1 . 1 29 29 LYS CB C 13 32.828 . . . . . . . . 28 K CB . 52977 1 277 . 1 . 1 29 29 LYS CG C 13 25.354 . . . . . . . . 28 K CG . 52977 1 278 . 1 . 1 29 29 LYS CE C 13 41.865 . . . . . . . . 28 K CE . 52977 1 279 . 1 . 1 29 29 LYS N N 15 121.878 . . . . . . . . 28 K N . 52977 1 280 . 1 . 1 30 30 ILE H H 1 7.708 . . . . . . . . 29 I HN . 52977 1 281 . 1 . 1 30 30 ILE HA H 1 4.124 . . . . . . . . 29 I HA . 52977 1 282 . 1 . 1 30 30 ILE HB H 1 1.846 . . . . . . . . 29 I HB . 52977 1 283 . 1 . 1 30 30 ILE HG12 H 1 1.335 . . . . . . . . 29 I QG1 . 52977 1 284 . 1 . 1 30 30 ILE HG13 H 1 1.335 . . . . . . . . 29 I QG1 . 52977 1 285 . 1 . 1 30 30 ILE HG21 H 1 0.763 . . . . . . . . 29 I QG2 . 52977 1 286 . 1 . 1 30 30 ILE HG22 H 1 0.763 . . . . . . . . 29 I QG2 . 52977 1 287 . 1 . 1 30 30 ILE HG23 H 1 0.763 . . . . . . . . 29 I QG2 . 52977 1 288 . 1 . 1 30 30 ILE HD11 H 1 0.823 . . . . . . . . 29 I QD1 . 52977 1 289 . 1 . 1 30 30 ILE HD12 H 1 0.823 . . . . . . . . 29 I QD1 . 52977 1 290 . 1 . 1 30 30 ILE HD13 H 1 0.823 . . . . . . . . 29 I QD1 . 52977 1 291 . 1 . 1 30 30 ILE CA C 13 60.991 . . . . . . . . 29 I CA . 52977 1 292 . 1 . 1 30 30 ILE CB C 13 38.497 . . . . . . . . 29 I CB . 52977 1 293 . 1 . 1 30 30 ILE CG1 C 13 27.058 . . . . . . . . 29 I CG1 . 52977 1 294 . 1 . 1 30 30 ILE CG2 C 13 17.563 . . . . . . . . 29 I CG2 . 52977 1 295 . 1 . 1 30 30 ILE CD1 C 13 13.309 . . . . . . . . 29 I CD1 . 52977 1 296 . 1 . 1 30 30 ILE N N 15 116.643 . . . . . . . . 29 I N . 52977 1 297 . 1 . 1 31 31 GLU H H 1 7.939 . . . . . . . . 30 E HN . 52977 1 298 . 1 . 1 31 31 GLU HA H 1 4.311 . . . . . . . . 30 E HA . 52977 1 299 . 1 . 1 31 31 GLU HB2 H 1 2.024 . . . . . . . . 30 E QB . 52977 1 300 . 1 . 1 31 31 GLU HB3 H 1 2.024 . . . . . . . . 30 E QB . 52977 1 301 . 1 . 1 31 31 GLU HG2 H 1 2.231 . . . . . . . . 30 E QG . 52977 1 302 . 1 . 1 31 31 GLU HG3 H 1 2.231 . . . . . . . . 30 E QG . 52977 1 303 . 1 . 1 31 31 GLU CA C 13 56.116 . . . . . . . . 30 E CA . 52977 1 304 . 1 . 1 31 31 GLU CB C 13 31.001 . . . . . . . . 30 E CB . 52977 1 305 . 1 . 1 31 31 GLU CG C 13 36.837 . . . . . . . . 30 E CG . 52977 1 306 . 1 . 1 31 31 GLU N N 15 123.701 . . . . . . . . 30 E N . 52977 1 307 . 1 . 1 32 32 TRP H H 1 7.663 . . . . . . . . 31 W HN . 52977 1 308 . 1 . 1 32 32 TRP HA H 1 4.467 . . . . . . . . 31 W HA . 52977 1 309 . 1 . 1 32 32 TRP HB2 H 1 3.327 . . . . . . . . 31 W HB2 . 52977 1 310 . 1 . 1 32 32 TRP HB3 H 1 3.162 . . . . . . . . 31 W HB3 . 52977 1 311 . 1 . 1 32 32 TRP HD1 H 1 7.190 . . . . . . . . 31 W HD1 . 52977 1 312 . 1 . 1 32 32 TRP HE1 H 1 9.975 . . . . . . . . 31 W HE1 . 52977 1 313 . 1 . 1 32 32 TRP HE3 H 1 7.515 . . . . . . . . 31 W HE3 . 52977 1 314 . 1 . 1 32 32 TRP CA C 13 58.760 . . . . . . . . 31 W CA . 52977 1 315 . 1 . 1 32 32 TRP CB C 13 30.189 . . . . . . . . 31 W CB . 52977 1 316 . 1 . 1 32 32 TRP N N 15 127.113 . . . . . . . . 31 W N . 52977 1 317 . 1 . 1 32 32 TRP NE1 N 15 128.499 . . . . . . . . 31 W NE1 . 52977 1 stop_ save_