################################### # 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 16949 _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 '2D 1H-15N HSQC' . . . 16949 1 2 '3D HNCACB' . . . 16949 1 3 '3D CBCA(CO)NH' . . . 16949 1 4 '3D 1H-15N NOESY' . . . 16949 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 4 4 PRO CA C 13 63.364 . . 1 . . . . 4 P CA . 16949 1 2 . 1 1 4 4 PRO CB C 13 32.410 . . 1 . . . . 4 P CB . 16949 1 3 . 1 1 5 5 ASN H H 1 8.601 . . 1 . . . . 5 N HN . 16949 1 4 . 1 1 5 5 ASN CA C 13 53.727 . . 1 . . . . 5 N CA . 16949 1 5 . 1 1 5 5 ASN CB C 13 39.113 . . 1 . . . . 5 N CB . 16949 1 6 . 1 1 5 5 ASN N N 15 118.62 . . 1 . . . . 5 N N . 16949 1 7 . 1 1 6 6 SER H H 1 8.263 . . 1 . . . . 6 S HN . 16949 1 8 . 1 1 6 6 SER CA C 13 58.783 . . 1 . . . . 6 S CA . 16949 1 9 . 1 1 6 6 SER CB C 13 64.284 . . 1 . . . . 6 S CB . 16949 1 10 . 1 1 6 6 SER N N 15 115.69 . . 1 . . . . 6 S N . 16949 1 11 . 1 1 7 7 THR H H 1 8.241 . . 1 . . . . 7 T HN . 16949 1 12 . 1 1 7 7 THR CA C 13 62.416 . . 1 . . . . 7 T CA . 16949 1 13 . 1 1 7 7 THR CB C 13 70.096 . . 1 . . . . 7 T CB . 16949 1 14 . 1 1 7 7 THR N N 15 115.17 . . 1 . . . . 7 T N . 16949 1 15 . 1 1 8 8 HIS H H 1 8.308 . . 1 . . . . 8 H HN . 16949 1 16 . 1 1 8 8 HIS CA C 13 56.714 . . 1 . . . . 8 H CA . 16949 1 17 . 1 1 8 8 HIS CB C 13 31.290 . . 1 . . . . 8 H CB . 16949 1 18 . 1 1 8 8 HIS N N 15 121.26 . . 1 . . . . 8 H N . 16949 1 19 . 1 1 9 9 GLU H H 1 8.406 . . 1 . . . . 9 E HN . 16949 1 20 . 1 1 9 9 GLU CA C 13 57.113 . . 1 . . . . 9 E CA . 16949 1 21 . 1 1 9 9 GLU CB C 13 30.675 . . 1 . . . . 9 E CB . 16949 1 22 . 1 1 9 9 GLU N N 15 122.41 . . 1 . . . . 9 E N . 16949 1 23 . 1 1 10 10 ASP H H 1 8.474 . . 1 . . . . 10 D HN . 16949 1 24 . 1 1 10 10 ASP CA C 13 55.154 . . 1 . . . . 10 D CA . 16949 1 25 . 1 1 10 10 ASP CB C 13 41.444 . . 1 . . . . 10 D CB . 16949 1 26 . 1 1 10 10 ASP N N 15 121.67 . . 1 . . . . 10 D N . 16949 1 27 . 1 1 11 11 GLY H H 1 8.342 . . 1 . . . . 11 G HN . 16949 1 28 . 1 1 11 11 GLY CA C 13 46.027 . . 1 . . . . 11 G CA . 16949 1 29 . 1 1 11 11 GLY N N 15 108.58 . . 1 . . . . 11 G N . 16949 1 30 . 1 1 12 12 ILE H H 1 7.867 . . 1 . . . . 12 I HN . 16949 1 31 . 1 1 12 12 ILE CA C 13 61.268 . . 1 . . . . 12 I CA . 16949 1 32 . 1 1 12 12 ILE CB C 13 38.799 . . 1 . . . . 12 I CB . 16949 1 33 . 1 1 12 12 ILE N N 15 120.17 . . 1 . . . . 12 I N . 16949 1 34 . 1 1 13 13 LEU H H 1 8.316 . . 1 . . . . 13 L HN . 16949 1 35 . 1 1 13 13 LEU CA C 13 55.466 . . 1 . . . . 13 L CA . 16949 1 36 . 1 1 13 13 LEU CB C 13 42.585 . . 1 . . . . 13 L CB . 16949 1 37 . 1 1 13 13 LEU N N 15 126.15 . . 1 . . . . 13 L N . 16949 1 38 . 1 1 14 14 ARG H H 1 8.191 . . 1 . . . . 14 R HN . 16949 1 39 . 1 1 14 14 ARG CA C 13 54.480 . . 1 . . . . 14 R CA . 16949 1 40 . 1 1 14 14 ARG CB C 13 29.984 . . 1 . . . . 14 R CB . 16949 1 41 . 1 1 14 14 ARG N N 15 123.73 . . 1 . . . . 14 R N . 16949 1 42 . 1 1 16 16 SER H H 1 8.393 . . 1 . . . . 16 S HN . 16949 1 43 . 1 1 16 16 SER CA C 13 59.333 . . 1 . . . . 16 S CA . 16949 1 44 . 1 1 16 16 SER CB C 13 63.722 . . 1 . . . . 16 S CB . 16949 1 45 . 1 1 16 16 SER N N 15 114.63 . . 1 . . . . 16 S N . 16949 1 46 . 1 1 17 17 MET H H 1 8.105 . . 1 . . . . 17 M HN . 16949 1 47 . 1 1 17 17 MET CA C 13 55.294 . . 1 . . . . 17 M CA . 16949 1 48 . 1 1 17 17 MET CB C 13 34.386 . . 1 . . . . 17 M CB . 16949 1 49 . 1 1 17 17 MET N N 15 121.46 . . 1 . . . . 17 M N . 16949 1 50 . 1 1 18 18 LYS H H 1 9.135 . . 1 . . . . 18 K HN . 16949 1 51 . 1 1 18 18 LYS CA C 13 55.504 . . 1 . . . . 18 K CA . 16949 1 52 . 1 1 18 18 LYS CB C 13 36.097 . . 1 . . . . 18 K CB . 16949 1 53 . 1 1 18 18 LYS N N 15 121.52 . . 1 . . . . 18 K N . 16949 1 54 . 1 1 19 19 LEU H H 1 8.472 . . 1 . . . . 19 L HN . 16949 1 55 . 1 1 19 19 LEU CA C 13 54.058 . . 1 . . . . 19 L CA . 16949 1 56 . 1 1 19 19 LEU CB C 13 43.807 . . 1 . . . . 19 L CB . 16949 1 57 . 1 1 19 19 LEU N N 15 126.21 . . 1 . . . . 19 L N . 16949 1 58 . 1 1 20 20 VAL H H 1 9.311 . . 1 . . . . 20 V HN . 16949 1 59 . 1 1 20 20 VAL CA C 13 60.808 . . 1 . . . . 20 V CA . 16949 1 60 . 1 1 20 20 VAL CB C 13 34.994 . . 1 . . . . 20 V CB . 16949 1 61 . 1 1 20 20 VAL N N 15 126.18 . . 1 . . . . 20 V N . 16949 1 62 . 1 1 21 21 LYS H H 1 8.860 . . 1 . . . . 21 K HN . 16949 1 63 . 1 1 21 21 LYS CA C 13 54.985 . . 1 . . . . 21 K CA . 16949 1 64 . 1 1 21 21 LYS CB C 13 36.073 . . 1 . . . . 21 K CB . 16949 1 65 . 1 1 21 21 LYS N N 15 125.84 . . 1 . . . . 21 K N . 16949 1 66 . 1 1 22 22 PHE H H 1 8.171 . . 1 . . . . 22 F HN . 16949 1 67 . 1 1 22 22 PHE CA C 13 55.683 . . 1 . . . . 22 F CA . 16949 1 68 . 1 1 22 22 PHE CB C 13 40.924 . . 1 . . . . 22 F CB . 16949 1 69 . 1 1 22 22 PHE N N 15 117.13 . . 1 . . . . 22 F N . 16949 1 70 . 1 1 23 23 ARG H H 1 8.967 . . 1 . . . . 23 R HN . 16949 1 71 . 1 1 23 23 ARG CA C 13 55.595 . . 1 . . . . 23 R CA . 16949 1 72 . 1 1 23 23 ARG CB C 13 31.022 . . 1 . . . . 23 R CB . 16949 1 73 . 1 1 23 23 ARG N N 15 120.35 . . 1 . . . . 23 R N . 16949 1 74 . 1 1 24 24 LYS H H 1 7.959 . . 1 . . . . 24 K HN . 16949 1 75 . 1 1 24 24 LYS CA C 13 58.108 . . 1 . . . . 24 K CA . 16949 1 76 . 1 1 24 24 LYS CB C 13 33.634 . . 1 . . . . 24 K CB . 16949 1 77 . 1 1 24 24 LYS N N 15 126.70 . . 1 . . . . 24 K N . 16949 1 78 . 1 1 25 25 GLY H H 1 8.449 . . 1 . . . . 25 G HN . 16949 1 79 . 1 1 25 25 GLY CA C 13 44.718 . . 1 . . . . 25 G CA . 16949 1 80 . 1 1 25 25 GLY N N 15 117.69 . . 1 . . . . 25 G N . 16949 1 81 . 1 1 26 26 ASP CA C 13 57.288 . . 1 . . . . 26 D CA . 16949 1 82 . 1 1 26 26 ASP CB C 13 41.342 . . 1 . . . . 26 D CB . 16949 1 83 . 1 1 27 27 SER H H 1 7.872 . . 1 . . . . 27 S HN . 16949 1 84 . 1 1 27 27 SER CA C 13 56.728 . . 1 . . . . 27 S CA . 16949 1 85 . 1 1 27 27 SER CB C 13 65.213 . . 1 . . . . 27 S CB . 16949 1 86 . 1 1 27 27 SER N N 15 109.74 . . 1 . . . . 27 S N . 16949 1 87 . 1 1 28 28 VAL CA C 13 64.997 . . 1 . . . . 28 V CA . 16949 1 88 . 1 1 28 28 VAL CB C 13 32.182 . . 1 . . . . 28 V CB . 16949 1 89 . 1 1 29 29 GLY H H 1 7.287 . . 1 . . . . 29 G HN . 16949 1 90 . 1 1 29 29 GLY CA C 13 46.773 . . 1 . . . . 29 G CA . 16949 1 91 . 1 1 29 29 GLY N N 15 114.93 . . 1 . . . . 29 G N . 16949 1 92 . 1 1 30 30 LEU H H 1 7.099 . . 1 . . . . 30 L HN . 16949 1 93 . 1 1 30 30 LEU CA C 13 53.602 . . 1 . . . . 30 L CA . 16949 1 94 . 1 1 30 30 LEU CB C 13 46.001 . . 1 . . . . 30 L CB . 16949 1 95 . 1 1 30 30 LEU N N 15 115.34 . . 1 . . . . 30 L N . 16949 1 96 . 1 1 31 31 ARG H H 1 8.570 . . 1 . . . . 31 R HN . 16949 1 97 . 1 1 31 31 ARG CA C 13 55.136 . . 1 . . . . 31 R CA . 16949 1 98 . 1 1 31 31 ARG CB C 13 32.548 . . 1 . . . . 31 R CB . 16949 1 99 . 1 1 31 31 ARG N N 15 123.60 . . 1 . . . . 31 R N . 16949 1 100 . 1 1 32 32 LEU H H 1 9.131 . . 1 . . . . 32 L HN . 16949 1 101 . 1 1 32 32 LEU CA C 13 53.859 . . 1 . . . . 32 L CA . 16949 1 102 . 1 1 32 32 LEU CB C 13 44.793 . . 1 . . . . 32 L CB . 16949 1 103 . 1 1 32 32 LEU N N 15 124.17 . . 1 . . . . 32 L N . 16949 1 104 . 1 1 33 33 ALA H H 1 9.368 . . 1 . . . . 33 A HN . 16949 1 105 . 1 1 33 33 ALA CA C 13 50.985 . . 1 . . . . 33 A CA . 16949 1 106 . 1 1 33 33 ALA CB C 13 24.008 . . 1 . . . . 33 A CB . 16949 1 107 . 1 1 33 33 ALA N N 15 124.16 . . 1 . . . . 33 A N . 16949 1 108 . 1 1 34 34 GLY H H 1 8.943 . . 1 . . . . 34 G HN . 16949 1 109 . 1 1 34 34 GLY CA C 13 44.609 . . 1 . . . . 34 G CA . 16949 1 110 . 1 1 34 34 GLY N N 15 107.60 . . 1 . . . . 34 G N . 16949 1 111 . 1 1 35 35 GLY H H 1 8.506 . . 1 . . . . 35 G HN . 16949 1 112 . 1 1 35 35 GLY CA C 13 45.518 . . 1 . . . . 35 G CA . 16949 1 113 . 1 1 35 35 GLY N N 15 109.30 . . 1 . . . . 35 G N . 16949 1 114 . 1 1 36 36 ASN H H 1 8.670 . . 1 . . . . 36 N HN . 16949 1 115 . 1 1 36 36 ASN CA C 13 55.550 . . 1 . . . . 36 N CA . 16949 1 116 . 1 1 36 36 ASN CB C 13 37.931 . . 1 . . . . 36 N CB . 16949 1 117 . 1 1 36 36 ASN N N 15 118.04 . . 1 . . . . 36 N N . 16949 1 118 . 1 1 37 37 ASP H H 1 8.779 . . 1 . . . . 37 D HN . 16949 1 119 . 1 1 37 37 ASP CA C 13 55.686 . . 1 . . . . 37 D CA . 16949 1 120 . 1 1 37 37 ASP CB C 13 40.603 . . 1 . . . . 37 D CB . 16949 1 121 . 1 1 37 37 ASP N N 15 118.20 . . 1 . . . . 37 D N . 16949 1 122 . 1 1 38 38 VAL H H 1 7.783 . . 1 . . . . 38 V HN . 16949 1 123 . 1 1 38 38 VAL CA C 13 62.839 . . 1 . . . . 38 V CA . 16949 1 124 . 1 1 38 38 VAL CB C 13 33.653 . . 1 . . . . 38 V CB . 16949 1 125 . 1 1 38 38 VAL N N 15 114.17 . . 1 . . . . 38 V N . 16949 1 126 . 1 1 39 39 GLY H H 1 7.678 . . 1 . . . . 39 G HN . 16949 1 127 . 1 1 39 39 GLY CA C 13 44.360 . . 1 . . . . 39 G CA . 16949 1 128 . 1 1 39 39 GLY N N 15 108.79 . . 1 . . . . 39 G N . 16949 1 129 . 1 1 40 40 ILE H H 1 9.035 . . 1 . . . . 40 I HN . 16949 1 130 . 1 1 40 40 ILE CA C 13 57.587 . . 1 . . . . 40 I CA . 16949 1 131 . 1 1 40 40 ILE CB C 13 36.849 . . 1 . . . . 40 I CB . 16949 1 132 . 1 1 40 40 ILE N N 15 120.34 . . 1 . . . . 40 I N . 16949 1 133 . 1 1 41 41 PHE H H 1 9.103 . . 1 . . . . 41 F HN . 16949 1 134 . 1 1 41 41 PHE CA C 13 55.656 . . 1 . . . . 41 F CA . 16949 1 135 . 1 1 41 41 PHE CB C 13 44.486 . . 1 . . . . 41 F CB . 16949 1 136 . 1 1 41 41 PHE N N 15 124.43 . . 1 . . . . 41 F N . 16949 1 137 . 1 1 42 42 VAL H H 1 9.123 . . 1 . . . . 42 V HN . 16949 1 138 . 1 1 42 42 VAL CA C 13 63.583 . . 1 . . . . 42 V CA . 16949 1 139 . 1 1 42 42 VAL CB C 13 31.803 . . 1 . . . . 42 V CB . 16949 1 140 . 1 1 42 42 VAL N N 15 120.62 . . 1 . . . . 42 V N . 16949 1 141 . 1 1 43 43 ALA H H 1 9.292 . . 1 . . . . 43 A HN . 16949 1 142 . 1 1 43 43 ALA CA C 13 51.788 . . 1 . . . . 43 A CA . 16949 1 143 . 1 1 43 43 ALA CB C 13 20.748 . . 1 . . . . 43 A CB . 16949 1 144 . 1 1 43 43 ALA N N 15 132.82 . . 1 . . . . 43 A N . 16949 1 145 . 1 1 44 44 GLY H H 1 7.442 . . 1 . . . . 44 G HN . 16949 1 146 . 1 1 44 44 GLY CA C 13 45.709 . . 1 . . . . 44 G CA . 16949 1 147 . 1 1 44 44 GLY N N 15 104.36 . . 1 . . . . 44 G N . 16949 1 148 . 1 1 45 45 VAL H H 1 8.558 . . 1 . . . . 45 V HN . 16949 1 149 . 1 1 45 45 VAL CA C 13 59.723 . . 1 . . . . 45 V CA . 16949 1 150 . 1 1 45 45 VAL CB C 13 34.650 . . 1 . . . . 45 V CB . 16949 1 151 . 1 1 45 45 VAL N N 15 120.64 . . 1 . . . . 45 V N . 16949 1 152 . 1 1 46 46 LEU H H 1 8.389 . . 1 . . . . 46 L HN . 16949 1 153 . 1 1 46 46 LEU CA C 13 55.529 . . 1 . . . . 46 L CA . 16949 1 154 . 1 1 46 46 LEU CB C 13 42.279 . . 1 . . . . 46 L CB . 16949 1 155 . 1 1 46 46 LEU N N 15 128.00 . . 1 . . . . 46 L N . 16949 1 156 . 1 1 48 48 ASP H H 1 8.816 . . 1 . . . . 48 D HN . 16949 1 157 . 1 1 48 48 ASP CA C 13 55.426 . . 1 . . . . 48 D CA . 16949 1 158 . 1 1 48 48 ASP CB C 13 40.306 . . 1 . . . . 48 D CB . 16949 1 159 . 1 1 48 48 ASP N N 15 117.61 . . 1 . . . . 48 D N . 16949 1 160 . 1 1 49 49 SER H H 1 7.705 . . 1 . . . . 49 S HN . 16949 1 161 . 1 1 49 49 SER CA C 13 57.121 . . 1 . . . . 49 S CA . 16949 1 162 . 1 1 49 49 SER CB C 13 63.931 . . 1 . . . . 49 S CB . 16949 1 163 . 1 1 49 49 SER N N 15 114.86 . . 1 . . . . 49 S N . 16949 1 164 . 1 1 51 51 ALA H H 1 7.571 . . 1 . . . . 51 A HN . 16949 1 165 . 1 1 51 51 ALA CA C 13 55.406 . . 1 . . . . 51 A CA . 16949 1 166 . 1 1 51 51 ALA CB C 13 18.452 . . 1 . . . . 51 A CB . 16949 1 167 . 1 1 51 51 ALA N N 15 116.61 . . 1 . . . . 51 A N . 16949 1 168 . 1 1 52 52 ALA H H 1 7.263 . . 1 . . . . 52 A HN . 16949 1 169 . 1 1 52 52 ALA CA C 13 54.591 . . 1 . . . . 52 A CA . 16949 1 170 . 1 1 52 52 ALA CB C 13 18.957 . . 1 . . . . 52 A CB . 16949 1 171 . 1 1 52 52 ALA N N 15 119.11 . . 1 . . . . 52 A N . 16949 1 172 . 1 1 53 53 LYS H H 1 8.206 . . 1 . . . . 53 K HN . 16949 1 173 . 1 1 53 53 LYS CA C 13 59.213 . . 1 . . . . 53 K CA . 16949 1 174 . 1 1 53 53 LYS CB C 13 32.371 . . 1 . . . . 53 K CB . 16949 1 175 . 1 1 53 53 LYS N N 15 120.05 . . 1 . . . . 53 K N . 16949 1 176 . 1 1 54 54 GLU H H 1 7.629 . . 1 . . . . 54 E HN . 16949 1 177 . 1 1 54 54 GLU CA C 13 55.667 . . 1 . . . . 54 E CA . 16949 1 178 . 1 1 54 54 GLU CB C 13 30.304 . . 1 . . . . 54 E CB . 16949 1 179 . 1 1 54 54 GLU N N 15 114.55 . . 1 . . . . 54 E N . 16949 1 180 . 1 1 55 55 GLY H H 1 7.497 . . 1 . . . . 55 G HN . 16949 1 181 . 1 1 55 55 GLY CA C 13 46.194 . . 1 . . . . 55 G CA . 16949 1 182 . 1 1 55 55 GLY N N 15 104.33 . . 1 . . . . 55 G N . 16949 1 183 . 1 1 56 56 LEU H H 1 7.741 . . 1 . . . . 56 L HN . 16949 1 184 . 1 1 56 56 LEU CA C 13 55.837 . . 1 . . . . 56 L CA . 16949 1 185 . 1 1 56 56 LEU CB C 13 42.669 . . 1 . . . . 56 L CB . 16949 1 186 . 1 1 56 56 LEU N N 15 122.06 . . 1 . . . . 56 L N . 16949 1 187 . 1 1 57 57 GLU H H 1 8.775 . . 1 . . . . 57 E HN . 16949 1 188 . 1 1 57 57 GLU CA C 13 54.745 . . 1 . . . . 57 E CA . 16949 1 189 . 1 1 57 57 GLU CB C 13 35.515 . . 1 . . . . 57 E CB . 16949 1 190 . 1 1 57 57 GLU N N 15 121.54 . . 1 . . . . 57 E N . 16949 1 191 . 1 1 58 58 GLU H H 1 8.450 . . 1 . . . . 58 E HN . 16949 1 192 . 1 1 58 58 GLU CA C 13 57.581 . . 1 . . . . 58 E CA . 16949 1 193 . 1 1 58 58 GLU CB C 13 29.662 . . 1 . . . . 58 E CB . 16949 1 194 . 1 1 58 58 GLU N N 15 119.93 . . 1 . . . . 58 E N . 16949 1 195 . 1 1 59 59 GLY H H 1 8.947 . . 1 . . . . 59 G HN . 16949 1 196 . 1 1 59 59 GLY CA C 13 45.156 . . 1 . . . . 59 G CA . 16949 1 197 . 1 1 59 59 GLY N N 15 115.39 . . 1 . . . . 59 G N . 16949 1 198 . 1 1 60 60 ASP H H 1 7.807 . . 1 . . . . 60 D HN . 16949 1 199 . 1 1 60 60 ASP CA C 13 55.089 . . 1 . . . . 60 D CA . 16949 1 200 . 1 1 60 60 ASP CB C 13 40.783 . . 1 . . . . 60 D CB . 16949 1 201 . 1 1 60 60 ASP N N 15 120.59 . . 1 . . . . 60 D N . 16949 1 202 . 1 1 61 61 GLN H H 1 9.339 . . 1 . . . . 61 Q HN . 16949 1 203 . 1 1 61 61 GLN CA C 13 54.312 . . 1 . . . . 61 Q CA . 16949 1 204 . 1 1 61 61 GLN CB C 13 29.741 . . 1 . . . . 61 Q CB . 16949 1 205 . 1 1 61 61 GLN N N 15 123.96 . . 1 . . . . 61 Q N . 16949 1 206 . 1 1 62 62 ILE H H 1 8.757 . . 1 . . . . 62 I HN . 16949 1 207 . 1 1 62 62 ILE CA C 13 61.386 . . 1 . . . . 62 I CA . 16949 1 208 . 1 1 62 62 ILE CB C 13 37.933 . . 1 . . . . 62 I CB . 16949 1 209 . 1 1 62 62 ILE N N 15 126.51 . . 1 . . . . 62 I N . 16949 1 210 . 1 1 63 63 LEU H H 1 9.200 . . 1 . . . . 63 L HN . 16949 1 211 . 1 1 63 63 LEU CA C 13 55.998 . . 1 . . . . 63 L CA . 16949 1 212 . 1 1 63 63 LEU CB C 13 42.568 . . 1 . . . . 63 L CB . 16949 1 213 . 1 1 63 63 LEU N N 15 127.75 . . 1 . . . . 63 L N . 16949 1 214 . 1 1 64 64 ARG H H 1 7.765 . . 1 . . . . 64 R HN . 16949 1 215 . 1 1 64 64 ARG CA C 13 55.735 . . 1 . . . . 64 R CA . 16949 1 216 . 1 1 64 64 ARG CB C 13 35.487 . . 1 . . . . 64 R CB . 16949 1 217 . 1 1 64 64 ARG N N 15 120.32 . . 1 . . . . 64 R N . 16949 1 218 . 1 1 65 65 VAL H H 1 8.101 . . 1 . . . . 65 V HN . 16949 1 219 . 1 1 65 65 VAL CA C 13 61.283 . . 1 . . . . 65 V CA . 16949 1 220 . 1 1 65 65 VAL CB C 13 33.424 . . 1 . . . . 65 V CB . 16949 1 221 . 1 1 65 65 VAL N N 15 123.25 . . 1 . . . . 65 V N . 16949 1 222 . 1 1 66 66 ASN H H 1 9.776 . . 1 . . . . 66 N HN . 16949 1 223 . 1 1 66 66 ASN CA C 13 55.274 . . 1 . . . . 66 N CA . 16949 1 224 . 1 1 66 66 ASN CB C 13 35.437 . . 1 . . . . 66 N CB . 16949 1 225 . 1 1 66 66 ASN N N 15 126.61 . . 1 . . . . 66 N N . 16949 1 226 . 1 1 67 67 ASN CA C 13 53.730 . . 1 . . . . 67 N CA . 16949 1 227 . 1 1 67 67 ASN CB C 13 38.702 . . 1 . . . . 67 N CB . 16949 1 228 . 1 1 68 68 VAL H H 1 8.617 . . 1 . . . . 68 V HN . 16949 1 229 . 1 1 68 68 VAL CA C 13 63.133 . . 1 . . . . 68 V CA . 16949 1 230 . 1 1 68 68 VAL CB C 13 32.609 . . 1 . . . . 68 V CB . 16949 1 231 . 1 1 68 68 VAL N N 15 124.01 . . 1 . . . . 68 V N . 16949 1 232 . 1 1 69 69 ASP H H 1 8.574 . . 1 . . . . 69 D HN . 16949 1 233 . 1 1 69 69 ASP CA C 13 55.501 . . 1 . . . . 69 D CA . 16949 1 234 . 1 1 69 69 ASP CB C 13 41.541 . . 1 . . . . 69 D CB . 16949 1 235 . 1 1 69 69 ASP N N 15 127.31 . . 1 . . . . 69 D N . 16949 1 236 . 1 1 70 70 PHE H H 1 8.717 . . 1 . . . . 70 F HN . 16949 1 237 . 1 1 70 70 PHE CA C 13 57.043 . . 1 . . . . 70 F CA . 16949 1 238 . 1 1 70 70 PHE CB C 13 40.353 . . 1 . . . . 70 F CB . 16949 1 239 . 1 1 70 70 PHE N N 15 130.48 . . 1 . . . . 70 F N . 16949 1 240 . 1 1 71 71 THR H H 1 8.940 . . 1 . . . . 71 T HN . 16949 1 241 . 1 1 71 71 THR CA C 13 65.293 . . 1 . . . . 71 T CA . 16949 1 242 . 1 1 71 71 THR CB C 13 69.519 . . 1 . . . . 71 T CB . 16949 1 243 . 1 1 71 71 THR N N 15 115.98 . . 1 . . . . 71 T N . 16949 1 244 . 1 1 73 73 ILE H H 1 7.781 . . 1 . . . . 73 I HN . 16949 1 245 . 1 1 73 73 ILE CA C 13 59.902 . . 1 . . . . 73 I CA . 16949 1 246 . 1 1 73 73 ILE CB C 13 42.001 . . 1 . . . . 73 I CB . 16949 1 247 . 1 1 73 73 ILE N N 15 120.59 . . 1 . . . . 73 I N . 16949 1 248 . 1 1 74 74 ILE H H 1 7.952 . . 1 . . . . 74 I HN . 16949 1 249 . 1 1 74 74 ILE CA C 13 61.451 . . 1 . . . . 74 I CA . 16949 1 250 . 1 1 74 74 ILE CB C 13 38.948 . . 1 . . . . 74 I CB . 16949 1 251 . 1 1 74 74 ILE N N 15 122.53 . . 1 . . . . 74 I N . 16949 1 252 . 1 1 75 75 ARG H H 1 9.059 . . 1 . . . . 75 R HN . 16949 1 253 . 1 1 75 75 ARG CA C 13 61.249 . . 1 . . . . 75 R CA . 16949 1 254 . 1 1 75 75 ARG CB C 13 29.860 . . 1 . . . . 75 R CB . 16949 1 255 . 1 1 75 75 ARG N N 15 127.61 . . 1 . . . . 75 R N . 16949 1 256 . 1 1 76 76 GLU H H 1 9.395 . . 1 . . . . 76 E HN . 16949 1 257 . 1 1 76 76 GLU CA C 13 61.223 . . 1 . . . . 76 E CA . 16949 1 258 . 1 1 76 76 GLU CB C 13 29.726 . . 1 . . . . 76 E CB . 16949 1 259 . 1 1 76 76 GLU N N 15 116.45 . . 1 . . . . 76 E N . 16949 1 260 . 1 1 77 77 GLU H H 1 6.832 . . 1 . . . . 77 E HN . 16949 1 261 . 1 1 77 77 GLU CA C 13 59.130 . . 1 . . . . 77 E CA . 16949 1 262 . 1 1 77 77 GLU CB C 13 29.738 . . 1 . . . . 77 E CB . 16949 1 263 . 1 1 77 77 GLU N N 15 117.07 . . 1 . . . . 77 E N . 16949 1 264 . 1 1 78 78 ALA H H 1 7.764 . . 1 . . . . 78 A HN . 16949 1 265 . 1 1 78 78 ALA CA C 13 55.505 . . 1 . . . . 78 A CA . 16949 1 266 . 1 1 78 78 ALA CB C 13 19.195 . . 1 . . . . 78 A CB . 16949 1 267 . 1 1 78 78 ALA N N 15 124.71 . . 1 . . . . 78 A N . 16949 1 268 . 1 1 79 79 VAL H H 1 8.234 . . 1 . . . . 79 V HN . 16949 1 269 . 1 1 79 79 VAL CA C 13 66.865 . . 1 . . . . 79 V CA . 16949 1 270 . 1 1 79 79 VAL CB C 13 32.689 . . 1 . . . . 79 V CB . 16949 1 271 . 1 1 79 79 VAL N N 15 116.73 . . 1 . . . . 79 V N . 16949 1 272 . 1 1 80 80 LEU H H 1 7.614 . . 1 . . . . 80 L HN . 16949 1 273 . 1 1 80 80 LEU CA C 13 58.039 . . 1 . . . . 80 L CA . 16949 1 274 . 1 1 80 80 LEU CB C 13 42.173 . . 1 . . . . 80 L CB . 16949 1 275 . 1 1 80 80 LEU N N 15 119.66 . . 1 . . . . 80 L N . 16949 1 276 . 1 1 81 81 PHE H H 1 8.232 . . 1 . . . . 81 F HN . 16949 1 277 . 1 1 81 81 PHE CA C 13 61.658 . . 1 . . . . 81 F CA . 16949 1 278 . 1 1 81 81 PHE CB C 13 39.307 . . 1 . . . . 81 F CB . 16949 1 279 . 1 1 81 81 PHE N N 15 119.42 . . 1 . . . . 81 F N . 16949 1 280 . 1 1 82 82 LEU H H 1 7.790 . . 1 . . . . 82 L HN . 16949 1 281 . 1 1 82 82 LEU CA C 13 57.731 . . 1 . . . . 82 L CA . 16949 1 282 . 1 1 82 82 LEU CB C 13 41.963 . . 1 . . . . 82 L CB . 16949 1 283 . 1 1 82 82 LEU N N 15 115.50 . . 1 . . . . 82 L N . 16949 1 284 . 1 1 83 83 LEU H H 1 8.081 . . 1 . . . . 83 L HN . 16949 1 285 . 1 1 83 83 LEU CA C 13 58.289 . . 1 . . . . 83 L CA . 16949 1 286 . 1 1 83 83 LEU CB C 13 42.666 . . 1 . . . . 83 L CB . 16949 1 287 . 1 1 83 83 LEU N N 15 121.46 . . 1 . . . . 83 L N . 16949 1 288 . 1 1 84 84 ASP H H 1 7.964 . . 1 . . . . 84 D HN . 16949 1 289 . 1 1 84 84 ASP CA C 13 55.429 . . 1 . . . . 84 D CA . 16949 1 290 . 1 1 84 84 ASP CB C 13 41.308 . . 1 . . . . 84 D CB . 16949 1 291 . 1 1 84 84 ASP N N 15 117.07 . . 1 . . . . 84 D N . 16949 1 292 . 1 1 85 85 LEU H H 1 6.938 . . 1 . . . . 85 L HN . 16949 1 293 . 1 1 85 85 LEU CA C 13 53.465 . . 1 . . . . 85 L CA . 16949 1 294 . 1 1 85 85 LEU CB C 13 41.440 . . 1 . . . . 85 L CB . 16949 1 295 . 1 1 85 85 LEU N N 15 121.60 . . 1 . . . . 85 L N . 16949 1 296 . 1 1 88 88 GLY H H 1 8.972 . . 1 . . . . 88 G HN . 16949 1 297 . 1 1 88 88 GLY CA C 13 45.670 . . 1 . . . . 88 G CA . 16949 1 298 . 1 1 88 88 GLY N N 15 113.28 . . 1 . . . . 88 G N . 16949 1 299 . 1 1 89 89 GLU H H 1 7.134 . . 1 . . . . 89 E HN . 16949 1 300 . 1 1 89 89 GLU CA C 13 55.202 . . 1 . . . . 89 E CA . 16949 1 301 . 1 1 89 89 GLU CB C 13 31.454 . . 1 . . . . 89 E CB . 16949 1 302 . 1 1 89 89 GLU N N 15 117.95 . . 1 . . . . 89 E N . 16949 1 303 . 1 1 90 90 GLU H H 1 9.143 . . 1 . . . . 90 E HN . 16949 1 304 . 1 1 90 90 GLU CA C 13 57.712 . . 1 . . . . 90 E CA . 16949 1 305 . 1 1 90 90 GLU CB C 13 31.387 . . 1 . . . . 90 E CB . 16949 1 306 . 1 1 90 90 GLU N N 15 125.28 . . 1 . . . . 90 E N . 16949 1 307 . 1 1 91 91 VAL H H 1 9.245 . . 1 . . . . 91 V HN . 16949 1 308 . 1 1 91 91 VAL CA C 13 60.788 . . 1 . . . . 91 V CA . 16949 1 309 . 1 1 91 91 VAL CB C 13 33.560 . . 1 . . . . 91 V CB . 16949 1 310 . 1 1 91 91 VAL N N 15 129.93 . . 1 . . . . 91 V N . 16949 1 311 . 1 1 92 92 THR H H 1 8.363 . . 1 . . . . 92 T HN . 16949 1 312 . 1 1 92 92 THR CA C 13 61.252 . . 1 . . . . 92 T CA . 16949 1 313 . 1 1 92 92 THR CB C 13 70.190 . . 1 . . . . 92 T CB . 16949 1 314 . 1 1 92 92 THR N N 15 120.20 . . 1 . . . . 92 T N . 16949 1 315 . 1 1 93 93 ILE H H 1 9.687 . . 1 . . . . 93 I HN . 16949 1 316 . 1 1 93 93 ILE CA C 13 60.696 . . 1 . . . . 93 I CA . 16949 1 317 . 1 1 93 93 ILE CB C 13 41.601 . . 1 . . . . 93 I CB . 16949 1 318 . 1 1 93 93 ILE N N 15 128.19 . . 1 . . . . 93 I N . 16949 1 319 . 1 1 94 94 LEU H H 1 8.477 . . 1 . . . . 94 L HN . 16949 1 320 . 1 1 94 94 LEU CA C 13 53.757 . . 1 . . . . 94 L CA . 16949 1 321 . 1 1 94 94 LEU CB C 13 44.541 . . 1 . . . . 94 L CB . 16949 1 322 . 1 1 94 94 LEU N N 15 129.18 . . 1 . . . . 94 L N . 16949 1 323 . 1 1 95 95 ALA H H 1 9.474 . . 1 . . . . 95 A HN . 16949 1 324 . 1 1 95 95 ALA CA C 13 50.160 . . 1 . . . . 95 A CA . 16949 1 325 . 1 1 95 95 ALA CB C 13 24.177 . . 1 . . . . 95 A CB . 16949 1 326 . 1 1 95 95 ALA N N 15 130.30 . . 1 . . . . 95 A N . 16949 1 327 . 1 1 96 96 GLN H H 1 8.895 . . 1 . . . . 96 Q HN . 16949 1 328 . 1 1 96 96 GLN CA C 13 54.348 . . 1 . . . . 96 Q CA . 16949 1 329 . 1 1 96 96 GLN CB C 13 32.881 . . 1 . . . . 96 Q CB . 16949 1 330 . 1 1 96 96 GLN N N 15 117.79 . . 1 . . . . 96 Q N . 16949 1 331 . 1 1 97 97 LYS H H 1 8.928 . . 1 . . . . 97 K HN . 16949 1 332 . 1 1 97 97 LYS CA C 13 57.934 . . 1 . . . . 97 K CA . 16949 1 333 . 1 1 97 97 LYS CB C 13 32.868 . . 1 . . . . 97 K CB . 16949 1 334 . 1 1 97 97 LYS N N 15 127.80 . . 1 . . . . 97 K N . 16949 1 335 . 1 1 98 98 LYS H H 1 8.194 . . 1 . . . . 98 K HN . 16949 1 336 . 1 1 98 98 LYS CA C 13 55.624 . . 1 . . . . 98 K CA . 16949 1 337 . 1 1 98 98 LYS CB C 13 34.390 . . 1 . . . . 98 K CB . 16949 1 338 . 1 1 98 98 LYS N N 15 129.57 . . 1 . . . . 98 K N . 16949 1 339 . 1 1 101 101 VAL H H 1 7.528 . . 1 . . . . 101 V HN . 16949 1 340 . 1 1 101 101 VAL CA C 13 65.026 . . 1 . . . . 101 V CA . 16949 1 341 . 1 1 101 101 VAL CB C 13 32.600 . . 1 . . . . 101 V CB . 16949 1 342 . 1 1 101 101 VAL N N 15 121.07 . . 1 . . . . 101 V N . 16949 1 343 . 1 1 102 102 TYR H H 1 8.127 . . 1 . . . . 102 Y HN . 16949 1 344 . 1 1 102 102 TYR CA C 13 60.228 . . 1 . . . . 102 Y CA . 16949 1 345 . 1 1 102 102 TYR CB C 13 38.887 . . 1 . . . . 102 Y CB . 16949 1 346 . 1 1 102 102 TYR N N 15 120.58 . . 1 . . . . 102 Y N . 16949 1 347 . 1 1 103 103 ARG H H 1 8.028 . . 1 . . . . 103 R HN . 16949 1 348 . 1 1 103 103 ARG CA C 13 57.968 . . 1 . . . . 103 R CA . 16949 1 349 . 1 1 103 103 ARG CB C 13 30.256 . . 1 . . . . 103 R CB . 16949 1 350 . 1 1 103 103 ARG N N 15 117.68 . . 1 . . . . 103 R N . 16949 1 351 . 1 1 104 104 ARG H H 1 7.430 . . 1 . . . . 104 R HN . 16949 1 352 . 1 1 104 104 ARG CA C 13 57.810 . . 1 . . . . 104 R CA . 16949 1 353 . 1 1 104 104 ARG CB C 13 30.686 . . 1 . . . . 104 R CB . 16949 1 354 . 1 1 104 104 ARG N N 15 117.83 . . 1 . . . . 104 R N . 16949 1 355 . 1 1 105 105 ILE H H 1 7.724 . . 1 . . . . 105 I HN . 16949 1 356 . 1 1 105 105 ILE CA C 13 63.117 . . 1 . . . . 105 I CA . 16949 1 357 . 1 1 105 105 ILE CB C 13 38.497 . . 1 . . . . 105 I CB . 16949 1 358 . 1 1 105 105 ILE N N 15 119.69 . . 1 . . . . 105 I N . 16949 1 359 . 1 1 106 106 VAL H H 1 7.724 . . 1 . . . . 106 V HN . 16949 1 360 . 1 1 106 106 VAL CA C 13 63.651 . . 1 . . . . 106 V CA . 16949 1 361 . 1 1 106 106 VAL CB C 13 32.262 . . 1 . . . . 106 V CB . 16949 1 362 . 1 1 106 106 VAL N N 15 119.69 . . 1 . . . . 106 V N . 16949 1 363 . 1 1 107 107 GLU H H 1 8.044 . . 1 . . . . 107 E HN . 16949 1 364 . 1 1 107 107 GLU CA C 13 57.424 . . 1 . . . . 107 E CA . 16949 1 365 . 1 1 107 107 GLU CB C 13 30.202 . . 1 . . . . 107 E CB . 16949 1 366 . 1 1 107 107 GLU N N 15 121.74 . . 1 . . . . 107 E N . 16949 1 367 . 1 1 108 108 SER H H 1 7.925 . . 1 . . . . 108 S HN . 16949 1 368 . 1 1 108 108 SER CA C 13 59.023 . . 1 . . . . 108 S CA . 16949 1 369 . 1 1 108 108 SER CB C 13 64.294 . . 1 . . . . 108 S CB . 16949 1 370 . 1 1 108 108 SER N N 15 115.17 . . 1 . . . . 108 S N . 16949 1 371 . 1 1 109 109 ASP H H 1 8.223 . . 1 . . . . 109 D HN . 16949 1 372 . 1 1 109 109 ASP CA C 13 54.659 . . 1 . . . . 109 D CA . 16949 1 373 . 1 1 109 109 ASP CB C 13 41.419 . . 1 . . . . 109 D CB . 16949 1 374 . 1 1 109 109 ASP N N 15 122.65 . . 1 . . . . 109 D N . 16949 1 375 . 1 1 110 110 VAL H H 1 8.038 . . 1 . . . . 110 V HN . 16949 1 376 . 1 1 110 110 VAL CA C 13 62.756 . . 1 . . . . 110 V CA . 16949 1 377 . 1 1 110 110 VAL CB C 13 32.962 . . 1 . . . . 110 V CB . 16949 1 378 . 1 1 110 110 VAL N N 15 119.24 . . 1 . . . . 110 V N . 16949 1 379 . 1 1 111 111 GLY H H 1 8.397 . . 1 . . . . 111 G HN . 16949 1 380 . 1 1 111 111 GLY CA C 13 45.635 . . 1 . . . . 111 G CA . 16949 1 381 . 1 1 111 111 GLY N N 15 111.77 . . 1 . . . . 111 G N . 16949 1 382 . 1 1 112 112 ASP H H 1 8.274 . . 1 . . . . 112 D HN . 16949 1 383 . 1 1 112 112 ASP CA C 13 54.586 . . 1 . . . . 112 D CA . 16949 1 384 . 1 1 112 112 ASP CB C 13 41.789 . . 1 . . . . 112 D CB . 16949 1 385 . 1 1 112 112 ASP N N 15 121.13 . . 1 . . . . 112 D N . 16949 1 386 . 1 1 113 113 SER H H 1 7.955 . . 1 . . . . 113 S HN . 16949 1 387 . 1 1 113 113 SER CA C 13 60.487 . . 1 . . . . 113 S CA . 16949 1 388 . 1 1 113 113 SER CB C 13 64.983 . . 1 . . . . 113 S CB . 16949 1 389 . 1 1 113 113 SER N N 15 121.16 . . 1 . . . . 113 S N . 16949 1 stop_ save_