################################### # 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 17367 _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 $chemical_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 '3D HNCACB' . . . 17367 1 2 '3D HBHA(CO)NH' . . . 17367 1 3 '3D HNCO' . . . 17367 1 4 '3D HCACO' . . . 17367 1 5 '2D 1H-15N HSQC' . . . 17367 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 MET C C 13 172.122 . . . . . . . 1 M CO . 17367 1 2 . 1 1 1 1 MET CA C 13 55.064 . . 1 . . . . 1 M CA . 17367 1 3 . 1 1 1 1 MET CB C 13 33.472 . . 1 . . . . 1 M CB . 17367 1 4 . 1 1 2 2 MET H H 1 8.775 . . 1 . . . . 2 M HN . 17367 1 5 . 1 1 2 2 MET C C 13 175.460 . . . . . . . 2 M CO . 17367 1 6 . 1 1 2 2 MET CA C 13 55.671 . . 1 . . . . 2 M CA . 17367 1 7 . 1 1 2 2 MET CB C 13 33.152 . . 1 . . . . 2 M CB . 17367 1 8 . 1 1 2 2 MET N N 15 123.740 . . 1 . . . . 2 M N . 17367 1 9 . 1 1 3 3 SER H H 1 8.467 . . 1 . . . . 3 S HN . 17367 1 10 . 1 1 3 3 SER C C 13 174.175 . . . . . . . 3 S CO . 17367 1 11 . 1 1 3 3 SER CA C 13 58.050 . . 1 . . . . 3 S CA . 17367 1 12 . 1 1 3 3 SER CB C 13 63.812 . . 1 . . . . 3 S CB . 17367 1 13 . 1 1 3 3 SER N N 15 118.287 . . 1 . . . . 3 S N . 17367 1 14 . 1 1 4 4 LEU H H 1 8.382 . . 1 . . . . 4 L HN . 17367 1 15 . 1 1 4 4 LEU C C 13 177.431 . . . . . . . 4 L CO . 17367 1 16 . 1 1 4 4 LEU CA C 13 55.391 . . 1 . . . . 4 L CA . 17367 1 17 . 1 1 4 4 LEU CB C 13 42.364 . . 1 . . . . 4 L CB . 17367 1 18 . 1 1 4 4 LEU N N 15 124.779 . . 1 . . . . 4 L N . 17367 1 19 . 1 1 5 5 VAL H H 1 8.059 . . 1 . . . . 5 V HN . 17367 1 20 . 1 1 5 5 VAL C C 13 176.324 . . . . . . . 5 V CO . 17367 1 21 . 1 1 5 5 VAL CA C 13 62.604 . . 1 . . . . 5 V CA . 17367 1 22 . 1 1 5 5 VAL CB C 13 32.718 . . 1 . . . . 5 V CB . 17367 1 23 . 1 1 5 5 VAL N N 15 120.319 . . 1 . . . . 5 V N . 17367 1 24 . 1 1 6 6 SER H H 1 8.244 . . 1 . . . . 6 S HN . 17367 1 25 . 1 1 6 6 SER C C 13 174.659 . . . . . . . 6 S CO . 17367 1 26 . 1 1 6 6 SER CA C 13 58.474 . . 1 . . . . 6 S CA . 17367 1 27 . 1 1 6 6 SER CB C 13 63.793 . . 1 . . . . 6 S CB . 17367 1 28 . 1 1 6 6 SER N N 15 118.795 . . 1 . . . . 6 S N . 17367 1 29 . 1 1 7 7 ASP H H 1 8.419 . . 1 . . . . 7 D HN . 17367 1 30 . 1 1 7 7 ASP C C 13 175.951 . . . . . . . 7 D CO . 17367 1 31 . 1 1 7 7 ASP CA C 13 54.015 . . 1 . . . . 7 D CA . 17367 1 32 . 1 1 7 7 ASP CB C 13 38.799 . . 1 . . . . 7 D CB . 17367 1 33 . 1 1 7 7 ASP N N 15 121.357 . . 1 . . . . 7 D N . 17367 1 34 . 1 1 8 8 GLU H H 1 8.270 . . 1 . . . . 8 E HN . 17367 1 35 . 1 1 8 8 GLU C C 13 176.754 . . . . . . . 8 E CO . 17367 1 36 . 1 1 8 8 GLU CA C 13 57.019 . . 1 . . . . 8 E CA . 17367 1 37 . 1 1 8 8 GLU CB C 13 28.335 . . 1 . . . . 8 E CB . 17367 1 38 . 1 1 8 8 GLU N N 15 120.099 . . 1 . . . . 8 E N . 17367 1 39 . 1 1 9 9 GLU H H 1 8.186 . . 1 . . . . 9 E HN . 17367 1 40 . 1 1 9 9 GLU C C 13 176.724 . . . . . . . 9 E CO . 17367 1 41 . 1 1 9 9 GLU CA C 13 57.299 . . 1 . . . . 9 E CA . 17367 1 42 . 1 1 9 9 GLU CB C 13 28.439 . . 1 . . . . 9 E CB . 17367 1 43 . 1 1 9 9 GLU N N 15 119.760 . . 1 . . . . 9 E N . 17367 1 44 . 1 1 10 10 TRP H H 1 7.988 . . 1 . . . . 10 W HN . 17367 1 45 . 1 1 10 10 TRP C C 13 176.751 . . . . . . . 10 W CO . 17367 1 46 . 1 1 10 10 TRP CA C 13 58.362 . . 1 . . . . 10 W CA . 17367 1 47 . 1 1 10 10 TRP CB C 13 29.362 . . 1 . . . . 10 W CB . 17367 1 48 . 1 1 10 10 TRP N N 15 120.796 . . 1 . . . . 10 W N . 17367 1 49 . 1 1 11 11 VAL H H 1 7.795 . . 1 . . . . 11 V HN . 17367 1 50 . 1 1 11 11 VAL C C 13 176.903 . . . . . . . 11 V CO . 17367 1 51 . 1 1 11 11 VAL CA C 13 63.989 . . 1 . . . . 11 V CA . 17367 1 52 . 1 1 11 11 VAL CB C 13 32.429 . . 1 . . . . 11 V CB . 17367 1 53 . 1 1 11 11 VAL N N 15 120.157 . . 1 . . . . 11 V N . 17367 1 54 . 1 1 12 12 GLU H H 1 8.026 . . 1 . . . . 12 E HN . 17367 1 55 . 1 1 12 12 GLU C C 13 176.666 . . . . . . . 12 E CO . 17367 1 56 . 1 1 12 12 GLU CA C 13 57.023 . . 1 . . . . 12 E CA . 17367 1 57 . 1 1 12 12 GLU CB C 13 28.678 . . 1 . . . . 12 E CB . 17367 1 58 . 1 1 12 12 GLU N N 15 121.247 . . 1 . . . . 12 E N . 17367 1 59 . 1 1 13 13 TYR H H 1 8.022 . . 1 . . . . 13 Y HN . 17367 1 60 . 1 1 13 13 TYR C C 13 176.265 . . . . . . . 13 Y CO . 17367 1 61 . 1 1 13 13 TYR CA C 13 57.244 . . 1 . . . . 13 Y CA . 17367 1 62 . 1 1 13 13 TYR CB C 13 39.611 . . 1 . . . . 13 Y CB . 17367 1 63 . 1 1 13 13 TYR N N 15 120.580 . . 1 . . . . 13 Y N . 17367 1 64 . 1 1 14 14 LYS H H 1 8.069 . . 1 . . . . 14 K HN . 17367 1 65 . 1 1 14 14 LYS C C 13 177.159 . . . . . . . 14 K CO . 17367 1 66 . 1 1 14 14 LYS CA C 13 57.270 . . 1 . . . . 14 K CA . 17367 1 67 . 1 1 14 14 LYS CB C 13 32.500 . . 1 . . . . 14 K CB . 17367 1 68 . 1 1 14 14 LYS N N 15 121.125 . . 1 . . . . 14 K N . 17367 1 69 . 1 1 15 15 SER H H 1 8.015 . . 1 . . . . 15 S HN . 17367 1 70 . 1 1 15 15 SER C C 13 175.000 . . . . . . . 15 S CO . 17367 1 71 . 1 1 15 15 SER CA C 13 59.042 . . 1 . . . . 15 S CA . 17367 1 72 . 1 1 15 15 SER CB C 13 63.620 . . 1 . . . . 15 S CB . 17367 1 73 . 1 1 15 15 SER N N 15 115.026 . . 1 . . . . 15 S N . 17367 1 74 . 1 1 16 16 LYS H H 1 7.947 . . 1 . . . . 16 K HN . 17367 1 75 . 1 1 16 16 LYS C C 13 176.598 . . . . . . . 16 K CO . 17367 1 76 . 1 1 16 16 LYS CA C 13 57.279 . . 1 . . . . 16 K CA . 17367 1 77 . 1 1 16 16 LYS CB C 13 32.584 . . 1 . . . . 16 K CB . 17367 1 78 . 1 1 16 16 LYS N N 15 121.812 . . 1 . . . . 16 K N . 17367 1 79 . 1 1 17 17 PHE H H 1 7.930 . . 1 . . . . 17 F HN . 17367 1 80 . 1 1 17 17 PHE C C 13 175.656 . . . . . . . 17 F CO . 17367 1 81 . 1 1 17 17 PHE CA C 13 57.876 . . 1 . . . . 17 F CA . 17367 1 82 . 1 1 17 17 PHE CB C 13 39.438 . . 1 . . . . 17 F CB . 17367 1 83 . 1 1 17 17 PHE N N 15 118.882 . . 1 . . . . 17 F N . 17367 1 84 . 1 1 18 18 ASP H H 1 8.083 . . 1 . . . . 18 D HN . 17367 1 85 . 1 1 18 18 ASP C C 13 176.048 . . . . . . . 18 D CO . 17367 1 86 . 1 1 18 18 ASP CA C 13 53.723 . . 1 . . . . 18 D CA . 17367 1 87 . 1 1 18 18 ASP CB C 13 39.833 . . 1 . . . . 18 D CB . 17367 1 88 . 1 1 18 18 ASP N N 15 120.566 . . 1 . . . . 18 D N . 17367 1 89 . 1 1 19 19 LYS H H 1 8.340 . . 1 . . . . 19 K HN . 17367 1 90 . 1 1 19 19 LYS C C 13 177.187 . . . . . . . 19 K CO . 17367 1 91 . 1 1 19 19 LYS CA C 13 57.771 . . 1 . . . . 19 K CA . 17367 1 92 . 1 1 19 19 LYS CB C 13 32.542 . . 1 . . . . 19 K CB . 17367 1 93 . 1 1 19 19 LYS N N 15 122.185 . . 1 . . . . 19 K N . 17367 1 94 . 1 1 20 20 ASN H H 1 8.314 . . 1 . . . . 20 N HN . 17367 1 95 . 1 1 20 20 ASN C C 13 175.774 . . . . . . . 20 N CO . 17367 1 96 . 1 1 20 20 ASN CA C 13 54.001 . . 1 . . . . 20 N CA . 17367 1 97 . 1 1 20 20 ASN CB C 13 38.455 . . 1 . . . . 20 N CB . 17367 1 98 . 1 1 20 20 ASN N N 15 118.358 . . 1 . . . . 20 N N . 17367 1 99 . 1 1 21 21 TYR H H 1 7.977 . . 1 . . . . 21 Y HN . 17367 1 100 . 1 1 21 21 TYR C C 13 176.747 . . . . . . . 21 Y CO . 17367 1 101 . 1 1 21 21 TYR CA C 13 60.040 . . 1 . . . . 21 Y CA . 17367 1 102 . 1 1 21 21 TYR CB C 13 38.382 . . 1 . . . . 21 Y CB . 17367 1 103 . 1 1 21 21 TYR N N 15 121.274 . . 1 . . . . 21 Y N . 17367 1 104 . 1 1 22 22 GLU H H 1 8.192 . . 1 . . . . 22 E HN . 17367 1 105 . 1 1 22 22 GLU C C 13 177.305 . . . . . . . 22 E CO . 17367 1 106 . 1 1 22 22 GLU CA C 13 57.781 . . 1 . . . . 22 E CA . 17367 1 107 . 1 1 22 22 GLU CB C 13 28.333 . . 1 . . . . 22 E CB . 17367 1 108 . 1 1 22 22 GLU N N 15 120.095 . . 1 . . . . 22 E N . 17367 1 109 . 1 1 23 23 ALA H H 1 8.013 . . 1 . . . . 23 A HN . 17367 1 110 . 1 1 23 23 ALA C C 13 179.774 . . . . . . . 23 A CO . 17367 1 111 . 1 1 23 23 ALA CA C 13 54.273 . . 1 . . . . 23 A CA . 17367 1 112 . 1 1 23 23 ALA CB C 13 18.442 . . 1 . . . . 23 A CB . 17367 1 113 . 1 1 23 23 ALA N N 15 122.627 . . 1 . . . . 23 A N . 17367 1 114 . 1 1 24 24 GLU H H 1 8.040 . . 1 . . . . 24 E HN . 17367 1 115 . 1 1 24 24 GLU C C 13 178.048 . . . . . . . 24 E CO . 17367 1 116 . 1 1 24 24 GLU CA C 13 57.928 . . 1 . . . . 24 E CA . 17367 1 117 . 1 1 24 24 GLU CB C 13 28.084 . . 1 . . . . 24 E CB . 17367 1 118 . 1 1 24 24 GLU N N 15 118.575 . . 1 . . . . 24 E N . 17367 1 119 . 1 1 25 25 GLU H H 1 8.246 . . 1 . . . . 25 E HN . 17367 1 120 . 1 1 25 25 GLU C C 13 177.817 . . . . . . . 25 E CO . 17367 1 121 . 1 1 25 25 GLU CA C 13 58.177 . . 1 . . . . 25 E CA . 17367 1 122 . 1 1 25 25 GLU CB C 13 28.391 . . 1 . . . . 25 E CB . 17367 1 123 . 1 1 25 25 GLU N N 15 119.932 . . 1 . . . . 25 E N . 17367 1 124 . 1 1 26 26 ASP H H 1 8.182 . . 1 . . . . 26 D HN . 17367 1 125 . 1 1 26 26 ASP C C 13 177.370 . . . . . . . 26 D CO . 17367 1 126 . 1 1 26 26 ASP CA C 13 56.042 . . 1 . . . . 26 D CA . 17367 1 127 . 1 1 26 26 ASP CB C 13 39.633 . . 1 . . . . 26 D CB . 17367 1 128 . 1 1 26 26 ASP N N 15 119.407 . . 1 . . . . 26 D N . 17367 1 129 . 1 1 27 27 LEU H H 1 7.850 . . 1 . . . . 27 L HN . 17367 1 130 . 1 1 27 27 LEU C C 13 179.084 . . . . . . . 27 L CO . 17367 1 131 . 1 1 27 27 LEU CA C 13 57.629 . . 1 . . . . 27 L CA . 17367 1 132 . 1 1 27 27 LEU CB C 13 41.868 . . 1 . . . . 27 L CB . 17367 1 133 . 1 1 27 27 LEU N N 15 120.851 . . 1 . . . . 27 L N . 17367 1 134 . 1 1 28 28 MET H H 1 8.011 . . 1 . . . . 28 M HN . 17367 1 135 . 1 1 28 28 MET C C 13 177.918 . . . . . . . 28 M CO . 17367 1 136 . 1 1 28 28 MET CA C 13 57.548 . . 1 . . . . 28 M CA . 17367 1 137 . 1 1 28 28 MET CB C 13 32.025 . . 1 . . . . 28 M CB . 17367 1 138 . 1 1 28 28 MET N N 15 118.441 . . 1 . . . . 28 M N . 17367 1 139 . 1 1 29 29 ARG H H 1 8.049 . . 1 . . . . 29 R HN . 17367 1 140 . 1 1 29 29 ARG C C 13 178.029 . . . . . . . 29 R CO . 17367 1 141 . 1 1 29 29 ARG CA C 13 58.537 . . 1 . . . . 29 R CA . 17367 1 142 . 1 1 29 29 ARG CB C 13 30.207 . . 1 . . . . 29 R CB . 17367 1 143 . 1 1 29 29 ARG N N 15 119.439 . . 1 . . . . 29 R N . 17367 1 144 . 1 1 30 30 ARG H H 1 7.985 . . 1 . . . . 30 R HN . 17367 1 145 . 1 1 30 30 ARG C C 13 177.865 . . . . . . . 30 R CO . 17367 1 146 . 1 1 30 30 ARG CA C 13 58.276 . . 1 . . . . 30 R CA . 17367 1 147 . 1 1 30 30 ARG CB C 13 30.429 . . 1 . . . . 30 R CB . 17367 1 148 . 1 1 30 30 ARG N N 15 119.365 . . 1 . . . . 30 R N . 17367 1 149 . 1 1 31 31 ARG H H 1 8.054 . . 1 . . . . 31 R HN . 17367 1 150 . 1 1 31 31 ARG C C 13 177.424 . . . . . . . 31 R CO . 17367 1 151 . 1 1 31 31 ARG CA C 13 57.990 . . 1 . . . . 31 R CA . 17367 1 152 . 1 1 31 31 ARG CB C 13 30.570 . . 1 . . . . 31 R CB . 17367 1 153 . 1 1 31 31 ARG N N 15 121.268 . . 1 . . . . 31 R N . 17367 1 154 . 1 1 32 32 ILE C C 13 177.714 . . . . . . . 32 I CO . 17367 1 155 . 1 1 32 32 ILE CA C 13 62.948 . . 1 . . . . 32 I CA . 17367 1 156 . 1 1 32 32 ILE CB C 13 24.748 . . 1 . . . . 32 I CB . 17367 1 157 . 1 1 32 32 ILE N N 15 120.588 . . 1 . . . . 32 I N . 17367 1 158 . 1 1 33 33 TYR H H 1 8.158 . . 1 . . . . 33 Y HN . 17367 1 159 . 1 1 33 33 TYR C C 13 177.078 . . . . . . . 33 Y CO . 17367 1 160 . 1 1 33 33 TYR CA C 13 59.347 . . 1 . . . . 33 Y CA . 17367 1 161 . 1 1 33 33 TYR CB C 13 38.377 . . 1 . . . . 33 Y CB . 17367 1 162 . 1 1 33 33 TYR N N 15 122.660 . . 1 . . . . 33 Y N . 17367 1 163 . 1 1 34 34 ALA H H 1 8.132 . . 1 . . . . 34 A HN . 17367 1 164 . 1 1 34 34 ALA C C 13 179.014 . . . . . . . 34 A CO . 17367 1 165 . 1 1 34 34 ALA CA C 13 53.714 . . 1 . . . . 34 A CA . 17367 1 166 . 1 1 34 34 ALA CB C 13 18.822 . . 1 . . . . 34 A CB . 17367 1 167 . 1 1 34 34 ALA N N 15 123.447 . . 1 . . . . 34 A N . 17367 1 168 . 1 1 35 35 GLU H H 1 8.188 . . 1 . . . . 35 E HN . 17367 1 169 . 1 1 35 35 GLU C C 13 177.206 . . . . . . . 35 E CO . 17367 1 170 . 1 1 35 35 GLU CA C 13 56.969 . . 1 . . . . 35 E CA . 17367 1 171 . 1 1 35 35 GLU CB C 13 28.808 . . 1 . . . . 35 E CB . 17367 1 172 . 1 1 35 35 GLU N N 15 118.746 . . 1 . . . . 35 E N . 17367 1 173 . 1 1 36 36 SER H H 1 8.160 . . 1 . . . . 36 S HN . 17367 1 174 . 1 1 36 36 SER C C 13 175.307 . . . . . . . 36 S CO . 17367 1 175 . 1 1 36 36 SER CA C 13 59.567 . . 1 . . . . 36 S CA . 17367 1 176 . 1 1 36 36 SER CB C 13 63.397 . . 1 . . . . 36 S CB . 17367 1 177 . 1 1 36 36 SER N N 15 116.477 . . 1 . . . . 36 S N . 17367 1 178 . 1 1 37 37 LYS H H 1 8.091 . . 1 . . . . 37 K HN . 17367 1 179 . 1 1 37 37 LYS C C 13 177.098 . . . . . . . 37 K CO . 17367 1 180 . 1 1 37 37 LYS CA C 13 57.311 . . 1 . . . . 37 K CA . 17367 1 181 . 1 1 37 37 LYS CB C 13 32.463 . . 1 . . . . 37 K CB . 17367 1 182 . 1 1 37 37 LYS N N 15 122.666 . . 1 . . . . 37 K N . 17367 1 183 . 1 1 38 38 ALA H H 1 7.984 . . 1 . . . . 38 A HN . 17367 1 184 . 1 1 38 38 ALA C C 13 178.428 . . . . . . . 38 A CO . 17367 1 185 . 1 1 38 38 ALA CA C 13 53.394 . . 1 . . . . 38 A CA . 17367 1 186 . 1 1 38 38 ALA CB C 13 18.860 . . 1 . . . . 38 A CB . 17367 1 187 . 1 1 38 38 ALA N N 15 122.953 . . 1 . . . . 38 A N . 17367 1 188 . 1 1 39 39 ARG H H 1 8.031 . . 1 . . . . 39 R HN . 17367 1 189 . 1 1 39 39 ARG C C 13 177.183 . . . . . . . 39 R CO . 17367 1 190 . 1 1 39 39 ARG CA C 13 57.010 . . 1 . . . . 39 R CA . 17367 1 191 . 1 1 39 39 ARG CB C 13 30.529 . . 1 . . . . 39 R CB . 17367 1 192 . 1 1 39 39 ARG N N 15 119.442 . . 1 . . . . 39 R N . 17367 1 193 . 1 1 40 40 ILE H H 1 8.000 . . 1 . . . . 40 I HN . 17367 1 194 . 1 1 40 40 ILE C C 13 176.837 . . . . . . . 40 I CO . 17367 1 195 . 1 1 40 40 ILE CA C 13 62.143 . . 1 . . . . 40 I CA . 17367 1 196 . 1 1 40 40 ILE CB C 13 38.554 . . 1 . . . . 40 I CB . 17367 1 197 . 1 1 40 40 ILE N N 15 121.719 . . 1 . . . . 40 I N . 17367 1 198 . 1 1 41 41 GLU H H 1 8.291 . . 1 . . . . 41 E HN . 17367 1 199 . 1 1 41 41 GLU C C 13 176.605 . . . . . . . 41 E CO . 17367 1 200 . 1 1 41 41 GLU CA C 13 56.529 . . 1 . . . . 41 E CA . 17367 1 201 . 1 1 41 41 GLU CB C 13 29.042 . . 1 . . . . 41 E CB . 17367 1 202 . 1 1 41 41 GLU N N 15 123.071 . . 1 . . . . 41 E N . 17367 1 203 . 1 1 42 42 GLU H H 1 8.210 . . 1 . . . . 42 E HN . 17367 1 204 . 1 1 42 42 GLU C C 13 176.480 . . . . . . . 42 E CO . 17367 1 205 . 1 1 42 42 GLU CA C 13 56.572 . . 1 . . . . 42 E CA . 17367 1 206 . 1 1 42 42 GLU CB C 13 28.841 . . 1 . . . . 42 E CB . 17367 1 207 . 1 1 42 42 GLU N N 15 120.804 . . 1 . . . . 42 E N . 17367 1 208 . 1 1 43 43 HIS H H 1 8.429 . . 1 . . . . 43 H HN . 17367 1 209 . 1 1 43 43 HIS C C 13 174.482 . . . . . . . 43 H CO . 17367 1 210 . 1 1 43 43 HIS CA C 13 55.912 . . 1 . . . . 43 H CA . 17367 1 211 . 1 1 43 43 HIS CB C 13 28.657 . . 1 . . . . 43 H CB . 17367 1 212 . 1 1 43 43 HIS N N 15 118.774 . . 1 . . . . 43 H N . 17367 1 213 . 1 1 44 44 ASN H H 1 8.415 . . 1 . . . . 44 N HN . 17367 1 214 . 1 1 44 44 ASN C C 13 175.386 . . . . . . . 44 N CO . 17367 1 215 . 1 1 44 44 ASN CA C 13 53.587 . . 1 . . . . 44 N CA . 17367 1 216 . 1 1 44 44 ASN CB C 13 38.716 . . 1 . . . . 44 N CB . 17367 1 217 . 1 1 44 44 ASN N N 15 119.263 . . 1 . . . . 44 N N . 17367 1 218 . 1 1 45 45 ARG H H 1 8.237 . . 1 . . . . 45 R HN . 17367 1 219 . 1 1 45 45 ARG C C 13 176.271 . . . . . . . 45 R CO . 17367 1 220 . 1 1 45 45 ARG CA C 13 56.691 . . 1 . . . . 45 R CA . 17367 1 221 . 1 1 45 45 ARG CB C 13 30.683 . . 1 . . . . 45 R CB . 17367 1 222 . 1 1 45 45 ARG N N 15 121.498 . . 1 . . . . 45 R N . 17367 1 223 . 1 1 46 46 LYS H H 1 8.175 . . 1 . . . . 46 K HN . 17367 1 224 . 1 1 46 46 LYS C C 13 176.050 . . . . . . . 46 K CO . 17367 1 225 . 1 1 46 46 LYS CA C 13 56.122 . . 1 . . . . 46 K CA . 17367 1 226 . 1 1 46 46 LYS CB C 13 33.078 . . 1 . . . . 46 K CB . 17367 1 227 . 1 1 46 46 LYS N N 15 121.724 . . 1 . . . . 46 K N . 17367 1 228 . 1 1 47 47 PHE H H 1 8.086 . . 1 . . . . 47 F HN . 17367 1 229 . 1 1 47 47 PHE C C 13 175.761 . . . . . . . 47 F CO . 17367 1 230 . 1 1 47 47 PHE CA C 13 57.800 . . 1 . . . . 47 F CA . 17367 1 231 . 1 1 47 47 PHE CB C 13 39.563 . . 1 . . . . 47 F CB . 17367 1 232 . 1 1 47 47 PHE N N 15 120.849 . . 1 . . . . 47 F N . 17367 1 233 . 1 1 48 48 GLU H H 1 8.076 . . 1 . . . . 48 E HN . 17367 1 234 . 1 1 48 48 GLU C C 13 175.662 . . . . . . . 48 E CO . 17367 1 235 . 1 1 48 48 GLU CA C 13 55.604 . . 1 . . . . 48 E CA . 17367 1 236 . 1 1 48 48 GLU CB C 13 29.486 . . 1 . . . . 48 E CB . 17367 1 237 . 1 1 48 48 GLU N N 15 122.286 . . 1 . . . . 48 E N . 17367 1 238 . 1 1 49 49 LYS H H 1 8.314 . . 1 . . . . 49 K HN . 17367 1 239 . 1 1 49 49 LYS C C 13 176.991 . . . . . . . 49 K CO . 17367 1 240 . 1 1 49 49 LYS CA C 13 56.847 . . 1 . . . . 49 K CA . 17367 1 241 . 1 1 49 49 LYS CB C 13 32.917 . . 1 . . . . 49 K CB . 17367 1 242 . 1 1 49 49 LYS N N 15 122.581 . . 1 . . . . 49 K N . 17367 1 243 . 1 1 50 50 GLY H H 1 8.397 . . 1 . . . . 50 G HN . 17367 1 244 . 1 1 50 50 GLY C C 13 174.963 . . . . . . . 50 G CO . 17367 1 245 . 1 1 50 50 GLY CA C 13 45.238 . . 1 . . . . 50 G CA . 17367 1 246 . 1 1 50 50 GLY N N 15 109.989 . . 1 . . . . 50 G N . 17367 1 247 . 1 1 51 51 GLU H H 1 8.089 . . 1 . . . . 51 E HN . 17367 1 248 . 1 1 51 51 GLU C C 13 176.125 . . . . . . . 51 E CO . 17367 1 249 . 1 1 51 51 GLU CA C 13 55.848 . . 1 . . . . 51 E CA . 17367 1 250 . 1 1 51 51 GLU CB C 13 29.288 . . 1 . . . . 51 E CB . 17367 1 251 . 1 1 51 51 GLU N N 15 120.058 . . 1 . . . . 51 E N . 17367 1 252 . 1 1 52 52 VAL H H 1 8.204 . . 1 . . . . 52 V HN . 17367 1 253 . 1 1 52 52 VAL C C 13 176.293 . . . . . . . 52 V CO . 17367 1 254 . 1 1 52 52 VAL CA C 13 62.444 . . 1 . . . . 52 V CA . 17367 1 255 . 1 1 52 52 VAL CB C 13 32.661 . . 1 . . . . 52 V CB . 17367 1 256 . 1 1 52 52 VAL N N 15 121.363 . . 1 . . . . 52 V N . 17367 1 257 . 1 1 53 53 THR H H 1 8.038 . . 1 . . . . 53 T HN . 17367 1 258 . 1 1 53 53 THR C C 13 174.296 . . . . . . . 53 T CO . 17367 1 259 . 1 1 53 53 THR CA C 13 61.932 . . 1 . . . . 53 T CA . 17367 1 260 . 1 1 53 53 THR CB C 13 69.714 . . 1 . . . . 53 T CB . 17367 1 261 . 1 1 53 53 THR N N 15 117.341 . . 1 . . . . 53 T N . 17367 1 262 . 1 1 54 54 TRP H H 1 8.033 . . 1 . . . . 54 W HN . 17367 1 263 . 1 1 54 54 TRP C C 13 175.937 . . . . . . . 54 W CO . 17367 1 264 . 1 1 54 54 TRP CA C 13 57.229 . . 1 . . . . 54 W CA . 17367 1 265 . 1 1 54 54 TRP CB C 13 29.627 . . 1 . . . . 54 W CB . 17367 1 266 . 1 1 54 54 TRP N N 15 123.471 . . 1 . . . . 54 W N . 17367 1 267 . 1 1 55 55 LYS H H 1 7.989 . . 1 . . . . 55 K HN . 17367 1 268 . 1 1 55 55 LYS C C 13 176.009 . . . . . . . 55 K CO . 17367 1 269 . 1 1 55 55 LYS CA C 13 56.309 . . 1 . . . . 55 K CA . 17367 1 270 . 1 1 55 55 LYS CB C 13 33.196 . . 1 . . . . 55 K CB . 17367 1 271 . 1 1 55 55 LYS N N 15 122.797 . . 1 . . . . 55 K N . 17367 1 272 . 1 1 56 56 MET H H 1 8.097 . . 1 . . . . 56 M HN . 17367 1 273 . 1 1 56 56 MET C C 13 176.739 . . . . . . . 56 M CO . 17367 1 274 . 1 1 56 56 MET CA C 13 55.790 . . 1 . . . . 56 M CA . 17367 1 275 . 1 1 56 56 MET CB C 13 32.869 . . 1 . . . . 56 M CB . 17367 1 276 . 1 1 56 56 MET N N 15 121.042 . . 1 . . . . 56 M N . 17367 1 277 . 1 1 57 57 GLY H H 1 8.314 . . 1 . . . . 57 G HN . 17367 1 278 . 1 1 57 57 GLY C C 13 174.018 . . . . . . . 57 G CO . 17367 1 279 . 1 1 57 57 GLY CA C 13 45.306 . . 1 . . . . 57 G CA . 17367 1 280 . 1 1 57 57 GLY N N 15 109.988 . . 1 . . . . 57 G N . 17367 1 281 . 1 1 58 58 ILE H H 1 7.931 . . 1 . . . . 58 I HN . 17367 1 282 . 1 1 58 58 ILE C C 13 175.907 . . . . . . . 58 I CO . 17367 1 283 . 1 1 58 58 ILE CA C 13 61.197 . . 1 . . . . 58 I CA . 17367 1 284 . 1 1 58 58 ILE CB C 13 38.751 . . 1 . . . . 58 I CB . 17367 1 285 . 1 1 58 58 ILE N N 15 119.527 . . 1 . . . . 58 I N . 17367 1 286 . 1 1 59 59 ASN H H 1 8.411 . . 1 . . . . 59 N HN . 17367 1 287 . 1 1 59 59 ASN C C 13 174.989 . . . . . . . 59 N CO . 17367 1 288 . 1 1 59 59 ASN CA C 13 53.098 . . 1 . . . . 59 N CA . 17367 1 289 . 1 1 59 59 ASN CB C 13 38.696 . . 1 . . . . 59 N CB . 17367 1 290 . 1 1 59 59 ASN N N 15 121.811 . . 1 . . . . 59 N N . 17367 1 291 . 1 1 60 60 HIS H H 1 8.436 . . 1 . . . . 60 H H . 17367 1 292 . 1 1 60 60 HIS C C 13 175.649 . . . . . . . 60 H CO . 17367 1 293 . 1 1 60 60 HIS CA C 13 55.629 . . 1 . . . . 60 H CA . 17367 1 294 . 1 1 60 60 HIS CB C 13 28.733 . . 1 . . . . 60 H CB . 17367 1 295 . 1 1 60 60 HIS N N 15 120.591 . . 1 . . . . 60 H N . 17367 1 296 . 1 1 61 61 LEU H H 1 8.198 . . 1 . . . . 61 L HN . 17367 1 297 . 1 1 61 61 LEU CA C 13 55.423 . . 1 . . . . 61 L CA . 17367 1 298 . 1 1 61 61 LEU CB C 13 42.213 . . 1 . . . . 61 L CB . 17367 1 299 . 1 1 61 61 LEU N N 15 122.907 . . 1 . . . . 61 L N . 17367 1 300 . 1 1 62 62 ALA H H 1 8.173 . . 1 . . . . 62 A HN . 17367 1 301 . 1 1 62 62 ALA C C 13 177.214 . . . . . . . 62 A CO . 17367 1 302 . 1 1 62 62 ALA CA C 13 52.565 . . 1 . . . . 62 A CA . 17367 1 303 . 1 1 62 62 ALA CB C 13 19.288 . . 1 . . . . 62 A CB . 17367 1 304 . 1 1 62 62 ALA N N 15 123.869 . . 1 . . . . 62 A N . 17367 1 305 . 1 1 63 63 ASP H H 1 8.229 . . 1 . . . . 63 D HN . 17367 1 306 . 1 1 63 63 ASP C C 13 175.171 . . . . . . . 63 D CO . 17367 1 307 . 1 1 63 63 ASP CA C 13 53.224 . . 1 . . . . 63 D CA . 17367 1 308 . 1 1 63 63 ASP CB C 13 38.856 . . 1 . . . . 63 D CB . 17367 1 309 . 1 1 63 63 ASP N N 15 118.035 . . 1 . . . . 63 D N . 17367 1 310 . 1 1 64 64 LEU H H 1 8.092 . . 1 . . . . 64 L HN . 17367 1 311 . 1 1 64 64 LEU C C 13 177.339 . . . . . . . 64 L CO . 17367 1 312 . 1 1 64 64 LEU CA C 13 54.980 . . 1 . . . . 64 L CA . 17367 1 313 . 1 1 64 64 LEU CB C 13 42.583 . . 1 . . . . 64 L CB . 17367 1 314 . 1 1 64 64 LEU N N 15 122.309 . . 1 . . . . 64 L N . 17367 1 315 . 1 1 65 65 THR H H 1 8.059 . . 1 . . . . 65 T HN . 17367 1 316 . 1 1 65 65 THR C C 13 173.181 . . . . . . . 65 T CO . 17367 1 317 . 1 1 65 65 THR CA C 13 60.109 . . 1 . . . . 65 T CA . 17367 1 318 . 1 1 65 65 THR CB C 13 69.089 . . 1 . . . . 65 T CB . 17367 1 319 . 1 1 65 65 THR N N 15 115.795 . . 1 . . . . 65 T N . 17367 1 320 . 1 1 67 67 GLU C C 13 178.479 . . . . . . . 67 E CO . 17367 1 321 . 1 1 67 67 GLU CA C 13 53.523 . . 1 . . . . 67 E CA . 17367 1 322 . 1 1 67 67 GLU CB C 13 28.926 . . 1 . . . . 67 E CB . 17367 1 323 . 1 1 68 68 GLU H H 1 8.037 . . 1 . . . . 68 E HN . 17367 1 324 . 1 1 68 68 GLU C C 13 176.965 . . . . . . . 68 E CO . 17367 1 325 . 1 1 68 68 GLU CA C 13 56.939 . . 1 . . . . 68 E CA . 17367 1 326 . 1 1 68 68 GLU CB C 13 28.819 . . 1 . . . . 68 E CB . 17367 1 327 . 1 1 68 68 GLU N N 15 118.219 . . 1 . . . . 68 E N . 17367 1 328 . 1 1 69 69 PHE H H 1 8.306 . . 1 . . . . 69 F HN . 17367 1 329 . 1 1 69 69 PHE C C 13 176.450 . . . . . . . 69 F CO . 17367 1 330 . 1 1 69 69 PHE CA C 13 58.912 . . 1 . . . . 69 F CA . 17367 1 331 . 1 1 69 69 PHE CB C 13 39.345 . . 1 . . . . 69 F CB . 17367 1 332 . 1 1 69 69 PHE N N 15 120.221 . . 1 . . . . 69 F N . 17367 1 333 . 1 1 70 70 ALA H H 1 8.107 . . 1 . . . . 70 A HN . 17367 1 334 . 1 1 70 70 ALA C C 13 178.241 . . . . . . . 70 A CO . 17367 1 335 . 1 1 70 70 ALA CA C 13 53.341 . . 1 . . . . 70 A CA . 17367 1 336 . 1 1 70 70 ALA CB C 13 18.886 . . 1 . . . . 70 A CB . 17367 1 337 . 1 1 70 70 ALA N N 15 123.698 . . 1 . . . . 70 A N . 17367 1 338 . 1 1 71 71 GLN H H 1 8.082 . . 1 . . . . 71 Q HN . 17367 1 339 . 1 1 71 71 GLN C C 13 176.699 . . . . . . . 71 Q CO . 17367 1 340 . 1 1 71 71 GLN CA C 13 56.497 . . 1 . . . . 71 Q CA . 17367 1 341 . 1 1 71 71 GLN CB C 13 29.119 . . 1 . . . . 71 Q CB . 17367 1 342 . 1 1 71 71 GLN N N 15 118.374 . . 1 . . . . 71 Q N . 17367 1 343 . 1 1 72 72 ARG H H 1 8.159 . . 1 . . . . 72 R HN . 17367 1 344 . 1 1 72 72 ARG C C 13 176.576 . . . . . . . 72 R CO . 17367 1 345 . 1 1 72 72 ARG CA C 13 56.629 . . 1 . . . . 72 R CA . 17367 1 346 . 1 1 72 72 ARG CB C 13 30.644 . . 1 . . . . 72 R CB . 17367 1 347 . 1 1 72 72 ARG N N 15 120.910 . . 1 . . . . 72 R N . 17367 1 348 . 1 1 73 73 SER H H 1 8.163 . . 1 . . . . 73 S HN . 17367 1 349 . 1 1 73 73 SER C C 13 174.962 . . . . . . . 73 S CO . 17367 1 350 . 1 1 73 73 SER CA C 13 58.583 . . 1 . . . . 73 S CA . 17367 1 351 . 1 1 73 73 SER CB C 13 63.823 . . 1 . . . . 73 S CB . 17367 1 352 . 1 1 73 73 SER N N 15 115.940 . . 1 . . . . 73 S N . 17367 1 353 . 1 1 74 74 GLY H H 1 8.283 . . 1 . . . . 74 G HN . 17367 1 354 . 1 1 74 74 GLY C C 13 173.890 . . . . . . . 74 G CO . 17367 1 355 . 1 1 74 74 GLY CA C 13 45.298 . . 1 . . . . 74 G CA . 17367 1 356 . 1 1 74 74 GLY N N 15 111.789 . . 1 . . . . 74 G N . 17367 1 357 . 1 1 75 75 LYS H H 1 8.054 . . 1 . . . . 75 K HN . 17367 1 358 . 1 1 75 75 LYS C C 13 176.329 . . . . . . . 75 K CO . 17367 1 359 . 1 1 75 75 LYS CA C 13 56.049 . . 1 . . . . 75 K CA . 17367 1 360 . 1 1 75 75 LYS CB C 13 33.226 . . 1 . . . . 75 K CB . 17367 1 361 . 1 1 75 75 LYS N N 15 120.730 . . 1 . . . . 75 K N . 17367 1 362 . 1 1 76 76 LYS H H 1 8.366 . . 1 . . . . 76 K HN . 17367 1 363 . 1 1 76 76 LYS C C 13 176.243 . . . . . . . 76 K CO . 17367 1 364 . 1 1 76 76 LYS CA C 13 56.075 . . 1 . . . . 76 K CA . 17367 1 365 . 1 1 76 76 LYS CB C 13 32.972 . . 1 . . . . 76 K CB . 17367 1 366 . 1 1 76 76 LYS N N 15 123.297 . . 1 . . . . 76 K N . 17367 1 367 . 1 1 77 77 VAL H H 1 8.215 . . 1 . . . . 77 V HN . 17367 1 368 . 1 1 77 77 VAL C C 13 173.990 . . . . . . . 77 V CO . 17367 1 369 . 1 1 77 77 VAL CA C 13 59.720 . . 1 . . . . 77 V CA . 17367 1 370 . 1 1 77 77 VAL CB C 13 33.110 . . 1 . . . . 77 V CB . 17367 1 371 . 1 1 77 77 VAL N N 15 123.614 . . 1 . . . . 77 V N . 17367 1 stop_ save_