################################### # 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 27684 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.35 _Assigned_chem_shift_list.Chem_shift_15N_err 0.25 _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 PANAV _Assigned_chem_shift_list.Details 'Probabilistic Approach to NMR Assignment and Validation (Online Application tool).' _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' . . . 27684 1 2 '3D CBCA(CO)NH' . . . 27684 1 3 '3D HNCA' . . . 27684 1 4 '3D HNCACB' . . . 27684 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 $CARA . . 27684 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.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 H H 1 8.443 0.020 . 1 . . . . . 1 ALA H . 27684 1 2 . 1 1 1 1 ALA CA C 13 52.339 0.3 . 1 . . . . . 1 ALA CA . 27684 1 3 . 1 1 1 1 ALA CB C 13 19.326 0.3 . 1 . . . . . 1 ALA CB . 27684 1 4 . 1 1 1 1 ALA N N 15 123.496 0.3 . 1 . . . . . 1 ALA N . 27684 1 5 . 1 1 2 2 VAL H H 1 8.172 0.020 . 1 . . . . . 2 VAL H . 27684 1 6 . 1 1 2 2 VAL CA C 13 62.331 0.3 . 1 . . . . . 2 VAL CA . 27684 1 7 . 1 1 2 2 VAL CB C 13 32.792 0.3 . 1 . . . . . 2 VAL CB . 27684 1 8 . 1 1 2 2 VAL N N 15 120.381 0.3 . 1 . . . . . 2 VAL N . 27684 1 9 . 1 1 3 3 VAL H H 1 8.197 0.020 . 1 . . . . . 3 VAL H . 27684 1 10 . 1 1 3 3 VAL CA C 13 62.128 0.3 . 1 . . . . . 3 VAL CA . 27684 1 11 . 1 1 3 3 VAL CB C 13 32.784 0.3 . 1 . . . . . 3 VAL CB . 27684 1 12 . 1 1 3 3 VAL N N 15 125.326 0.3 . 1 . . . . . 3 VAL N . 27684 1 13 . 1 1 4 4 ALA H H 1 8.365 0.020 . 1 . . . . . 4 ALA H . 27684 1 14 . 1 1 4 4 ALA CA C 13 52.889 0.3 . 1 . . . . . 4 ALA CA . 27684 1 15 . 1 1 4 4 ALA CB C 13 18.953 0.3 . 1 . . . . . 4 ALA CB . 27684 1 16 . 1 1 4 4 ALA N N 15 128.431 0.3 . 1 . . . . . 4 ALA N . 27684 1 17 . 1 1 5 5 SER H H 1 8.112 0.020 . 1 . . . . . 5 SER H . 27684 1 18 . 1 1 5 5 SER CA C 13 58.794 0.3 . 1 . . . . . 5 SER CA . 27684 1 19 . 1 1 5 5 SER CB C 13 63.497 0.3 . 1 . . . . . 5 SER CB . 27684 1 20 . 1 1 5 5 SER N N 15 114.565 0.3 . 1 . . . . . 5 SER N . 27684 1 21 . 1 1 6 6 GLU H H 1 8.278 0.020 . 1 . . . . . 6 GLU H . 27684 1 22 . 1 1 6 6 GLU CA C 13 56.249 0.3 . 1 . . . . . 6 GLU CA . 27684 1 23 . 1 1 6 6 GLU CB C 13 30.124 0.3 . 1 . . . . . 6 GLU CB . 27684 1 24 . 1 1 6 6 GLU N N 15 121.886 0.3 . 1 . . . . . 6 GLU N . 27684 1 25 . 1 1 7 7 LEU H H 1 8.014 0.020 . 1 . . . . . 7 LEU H . 27684 1 26 . 1 1 7 7 LEU CA C 13 55.148 0.3 . 1 . . . . . 7 LEU CA . 27684 1 27 . 1 1 7 7 LEU CB C 13 41.728 0.3 . 1 . . . . . 7 LEU CB . 27684 1 28 . 1 1 7 7 LEU N N 15 122.633 0.3 . 1 . . . . . 7 LEU N . 27684 1 29 . 1 1 8 8 ARG H H 1 8.289 0.020 . 1 . . . . . 8 ARG H . 27684 1 30 . 1 1 8 8 ARG CA C 13 54.946 0.3 . 1 . . . . . 8 ARG CA . 27684 1 31 . 1 1 8 8 ARG CB C 13 31.241 0.3 . 1 . . . . . 8 ARG CB . 27684 1 32 . 1 1 8 8 ARG N N 15 120.553 0.3 . 1 . . . . . 8 ARG N . 27684 1 33 . 1 1 9 9 CYS H H 1 8.165 0.020 . 1 . . . . . 9 CYS H . 27684 1 34 . 1 1 9 9 CYS CA C 13 55.728 0.3 . 1 . . . . . 9 CYS CA . 27684 1 35 . 1 1 9 9 CYS CB C 13 38.687 0.3 . 1 . . . . . 9 CYS CB . 27684 1 36 . 1 1 9 9 CYS N N 15 119.109 0.3 . 1 . . . . . 9 CYS N . 27684 1 37 . 1 1 10 10 GLN H H 1 11.434 0.020 . 1 . . . . . 10 GLN H . 27684 1 38 . 1 1 10 10 GLN CA C 13 57.205 0.3 . 1 . . . . . 10 GLN CA . 27684 1 39 . 1 1 10 10 GLN CB C 13 31.427 0.3 . 1 . . . . . 10 GLN CB . 27684 1 40 . 1 1 10 10 GLN N N 15 126.364 0.3 . 1 . . . . . 10 GLN N . 27684 1 41 . 1 1 11 11 CYS H H 1 9.438 0.020 . 1 . . . . . 11 CYS H . 27684 1 42 . 1 1 11 11 CYS CA C 13 54.482 0.3 . 1 . . . . . 11 CYS CA . 27684 1 43 . 1 1 11 11 CYS CB C 13 41.666 0.3 . 1 . . . . . 11 CYS CB . 27684 1 44 . 1 1 11 11 CYS N N 15 120.335 0.3 . 1 . . . . . 11 CYS N . 27684 1 45 . 1 1 12 12 LEU H H 1 8.626 0.020 . 1 . . . . . 12 LEU H . 27684 1 46 . 1 1 12 12 LEU CA C 13 55.988 0.3 . 1 . . . . . 12 LEU CA . 27684 1 47 . 1 1 12 12 LEU CB C 13 42.225 0.3 . 1 . . . . . 12 LEU CB . 27684 1 48 . 1 1 12 12 LEU N N 15 125.154 0.3 . 1 . . . . . 12 LEU N . 27684 1 49 . 1 1 13 13 ASN H H 1 7.824 0.020 . 1 . . . . . 13 ASN H . 27684 1 50 . 1 1 13 13 ASN CA C 13 52.281 0.3 . 1 . . . . . 13 ASN CA . 27684 1 51 . 1 1 13 13 ASN CB C 13 40.673 0.3 . 1 . . . . . 13 ASN CB . 27684 1 52 . 1 1 13 13 ASN N N 15 115.198 0.3 . 1 . . . . . 13 ASN N . 27684 1 53 . 1 1 14 14 THR H H 1 8.238 0.020 . 1 . . . . . 14 THR H . 27684 1 54 . 1 1 14 14 THR CA C 13 60.159 0.3 . 1 . . . . . 14 THR CA . 27684 1 55 . 1 1 14 14 THR CB C 13 71.516 0.3 . 1 . . . . . 14 THR CB . 27684 1 56 . 1 1 14 14 THR N N 15 110.736 0.3 . 1 . . . . . 14 THR N . 27684 1 57 . 1 1 15 15 LEU H H 1 8.581 0.020 . 1 . . . . . 15 LEU H . 27684 1 58 . 1 1 15 15 LEU CA C 13 52.165 0.3 . 1 . . . . . 15 LEU CA . 27684 1 59 . 1 1 15 15 LEU CB C 13 42.969 0.3 . 1 . . . . . 15 LEU CB . 27684 1 60 . 1 1 15 15 LEU N N 15 123.272 0.3 . 1 . . . . . 15 LEU N . 27684 1 61 . 1 1 17 17 ARG H H 1 7.200 0.020 . 1 . . . . . 17 ARG H . 27684 1 62 . 1 1 17 17 ARG CA C 13 55.235 0.3 . 1 . . . . . 17 ARG CA . 27684 1 63 . 1 1 17 17 ARG CB C 13 31.923 0.3 . 1 . . . . . 17 ARG CB . 27684 1 64 . 1 1 17 17 ARG N N 15 113.509 0.3 . 1 . . . . . 17 ARG N . 27684 1 65 . 1 1 18 18 VAL H H 1 7.520 0.020 . 1 . . . . . 18 VAL H . 27684 1 66 . 1 1 18 18 VAL CA C 13 60.361 0.3 . 1 . . . . . 18 VAL CA . 27684 1 67 . 1 1 18 18 VAL CB C 13 35.026 0.3 . 1 . . . . . 18 VAL CB . 27684 1 68 . 1 1 18 18 VAL N N 15 116.955 0.3 . 1 . . . . . 18 VAL N . 27684 1 69 . 1 1 19 19 ASP H H 1 8.494 0.020 . 1 . . . . . 19 ASP H . 27684 1 70 . 1 1 19 19 ASP CA C 13 54.164 0.3 . 1 . . . . . 19 ASP CA . 27684 1 71 . 1 1 19 19 ASP CB C 13 40.922 0.3 . 1 . . . . . 19 ASP CB . 27684 1 72 . 1 1 19 19 ASP N N 15 124.058 0.3 . 1 . . . . . 19 ASP N . 27684 1 73 . 1 1 20 20 PHE H H 1 9.154 0.020 . 1 . . . . . 20 PHE H . 27684 1 74 . 1 1 20 20 PHE CA C 13 61.404 0.3 . 1 . . . . . 20 PHE CA . 27684 1 75 . 1 1 20 20 PHE CB C 13 39.494 0.3 . 1 . . . . . 20 PHE CB . 27684 1 76 . 1 1 20 20 PHE N N 15 128.314 0.3 . 1 . . . . . 20 PHE N . 27684 1 77 . 1 1 21 21 GLU H H 1 9.027 0.020 . 1 . . . . . 21 GLU H . 27684 1 78 . 1 1 21 21 GLU CA C 13 58.479 0.3 . 1 . . . . . 21 GLU CA . 27684 1 79 . 1 1 21 21 GLU CB C 13 28.758 0.3 . 1 . . . . . 21 GLU CB . 27684 1 80 . 1 1 21 21 GLU N N 15 117.371 0.3 . 1 . . . . . 21 GLU N . 27684 1 81 . 1 1 22 22 THR H H 1 7.561 0.020 . 1 . . . . . 22 THR H . 27684 1 82 . 1 1 22 22 THR CA C 13 61.867 0.3 . 1 . . . . . 22 THR CA . 27684 1 83 . 1 1 22 22 THR CB C 13 70.089 0.3 . 1 . . . . . 22 THR CB . 27684 1 84 . 1 1 22 22 THR N N 15 107.361 0.3 . 1 . . . . . 22 THR N . 27684 1 85 . 1 1 23 23 ILE H H 1 7.094 0.020 . 1 . . . . . 23 ILE H . 27684 1 86 . 1 1 23 23 ILE CA C 13 63.605 0.3 . 1 . . . . . 23 ILE CA . 27684 1 87 . 1 1 23 23 ILE CB C 13 38.874 0.3 . 1 . . . . . 23 ILE CB . 27684 1 88 . 1 1 23 23 ILE N N 15 120.763 0.3 . 1 . . . . . 23 ILE N . 27684 1 89 . 1 1 24 24 GLN H H 1 9.487 0.020 . 1 . . . . . 24 GLN H . 27684 1 90 . 1 1 24 24 GLN CA C 13 56.741 0.3 . 1 . . . . . 24 GLN CA . 27684 1 91 . 1 1 24 24 GLN CB C 13 30.620 0.3 . 1 . . . . . 24 GLN CB . 27684 1 92 . 1 1 24 24 GLN N N 15 127.970 0.3 . 1 . . . . . 24 GLN N . 27684 1 93 . 1 1 25 25 SER H H 1 7.944 0.020 . 1 . . . . . 25 SER H . 27684 1 94 . 1 1 25 25 SER CA C 13 58.218 0.3 . 1 . . . . . 25 SER CA . 27684 1 95 . 1 1 25 25 SER CB C 13 65.062 0.3 . 1 . . . . . 25 SER CB . 27684 1 96 . 1 1 25 25 SER N N 15 109.735 0.3 . 1 . . . . . 25 SER N . 27684 1 97 . 1 1 26 26 LEU H H 1 8.790 0.020 . 1 . . . . . 26 LEU H . 27684 1 98 . 1 1 26 26 LEU CA C 13 54.193 0.3 . 1 . . . . . 26 LEU CA . 27684 1 99 . 1 1 26 26 LEU CB C 13 46.941 0.3 . 1 . . . . . 26 LEU CB . 27684 1 100 . 1 1 26 26 LEU N N 15 122.335 0.3 . 1 . . . . . 26 LEU N . 27684 1 101 . 1 1 27 27 THR H H 1 9.123 0.020 . 1 . . . . . 27 THR H . 27684 1 102 . 1 1 27 27 THR CA C 13 61.954 0.3 . 1 . . . . . 27 THR CA . 27684 1 103 . 1 1 27 27 THR CB C 13 71.392 0.3 . 1 . . . . . 27 THR CB . 27684 1 104 . 1 1 27 27 THR N N 15 121.653 0.3 . 1 . . . . . 27 THR N . 27684 1 105 . 1 1 28 28 VAL H H 1 9.488 0.020 . 1 . . . . . 28 VAL H . 27684 1 106 . 1 1 28 28 VAL CA C 13 60.825 0.3 . 1 . . . . . 28 VAL CA . 27684 1 107 . 1 1 28 28 VAL CB C 13 34.095 0.3 . 1 . . . . . 28 VAL CB . 27684 1 108 . 1 1 28 28 VAL N N 15 126.568 0.3 . 1 . . . . . 28 VAL N . 27684 1 109 . 1 1 29 29 THR H H 1 9.118 0.020 . 1 . . . . . 29 THR H . 27684 1 110 . 1 1 29 29 THR CA C 13 59.145 0.3 . 1 . . . . . 29 THR CA . 27684 1 111 . 1 1 29 29 THR CB C 13 70.399 0.3 . 1 . . . . . 29 THR CB . 27684 1 112 . 1 1 29 29 THR N N 15 123.672 0.3 . 1 . . . . . 29 THR N . 27684 1 113 . 1 1 32 32 GLY H H 1 8.219 0.020 . 1 . . . . . 32 GLY H . 27684 1 114 . 1 1 32 32 GLY CA C 13 45.157 0.3 . 1 . . . . . 32 GLY CA . 27684 1 115 . 1 1 32 32 GLY N N 15 109.961 0.3 . 1 . . . . . 32 GLY N . 27684 1 116 . 1 1 34 34 HIS H H 1 8.299 0.020 . 1 . . . . . 34 HIS H . 27684 1 117 . 1 1 34 34 HIS CA C 13 55.293 0.3 . 1 . . . . . 34 HIS CA . 27684 1 118 . 1 1 34 34 HIS CB C 13 30.268 0.3 . 1 . . . . . 34 HIS CB . 27684 1 119 . 1 1 34 34 HIS N N 15 112.033 0.3 . 1 . . . . . 34 HIS N . 27684 1 120 . 1 1 35 35 CYS H H 1 7.025 0.020 . 1 . . . . . 35 CYS H . 27684 1 121 . 1 1 35 35 CYS CA C 13 56.829 0.3 . 1 . . . . . 35 CYS CA . 27684 1 122 . 1 1 35 35 CYS CB C 13 41.232 0.3 . 1 . . . . . 35 CYS CB . 27684 1 123 . 1 1 35 35 CYS N N 15 116.560 0.3 . 1 . . . . . 35 CYS N . 27684 1 124 . 1 1 36 36 THR H H 1 8.281 0.020 . 1 . . . . . 36 THR H . 27684 1 125 . 1 1 36 36 THR CA C 13 63.055 0.3 . 1 . . . . . 36 THR CA . 27684 1 126 . 1 1 36 36 THR CB C 13 69.034 0.3 . 1 . . . . . 36 THR CB . 27684 1 127 . 1 1 36 36 THR N N 15 117.919 0.3 . 1 . . . . . 36 THR N . 27684 1 128 . 1 1 37 37 GLN H H 1 7.388 0.020 . 1 . . . . . 37 GLN H . 27684 1 129 . 1 1 37 37 GLN CA C 13 53.874 0.3 . 1 . . . . . 37 GLN CA . 27684 1 130 . 1 1 37 37 GLN CB C 13 31.365 0.3 . 1 . . . . . 37 GLN CB . 27684 1 131 . 1 1 37 37 GLN N N 15 118.807 0.3 . 1 . . . . . 37 GLN N . 27684 1 132 . 1 1 38 38 THR H H 1 8.475 0.020 . 1 . . . . . 38 THR H . 27684 1 133 . 1 1 38 38 THR CA C 13 63.518 0.3 . 1 . . . . . 38 THR CA . 27684 1 134 . 1 1 38 38 THR CB C 13 68.972 0.3 . 1 . . . . . 38 THR CB . 27684 1 135 . 1 1 38 38 THR N N 15 120.762 0.3 . 1 . . . . . 38 THR N . 27684 1 136 . 1 1 39 39 GLU H H 1 8.323 0.020 . 1 . . . . . 39 GLU H . 27684 1 137 . 1 1 39 39 GLU CA C 13 55.843 0.3 . 1 . . . . . 39 GLU CA . 27684 1 138 . 1 1 39 39 GLU CB C 13 32.854 0.3 . 1 . . . . . 39 GLU CB . 27684 1 139 . 1 1 39 39 GLU N N 15 124.389 0.3 . 1 . . . . . 39 GLU N . 27684 1 140 . 1 1 40 40 VAL H H 1 9.444 0.020 . 1 . . . . . 40 VAL H . 27684 1 141 . 1 1 40 40 VAL CA C 13 61.027 0.3 . 1 . . . . . 40 VAL CA . 27684 1 142 . 1 1 40 40 VAL CB C 13 32.722 0.3 . 1 . . . . . 40 VAL CB . 27684 1 143 . 1 1 40 40 VAL N N 15 124.925 0.3 . 1 . . . . . 40 VAL N . 27684 1 144 . 1 1 41 41 ILE H H 1 8.800 0.020 . 1 . . . . . 41 ILE H . 27684 1 145 . 1 1 41 41 ILE CA C 13 59.985 0.3 . 1 . . . . . 41 ILE CA . 27684 1 146 . 1 1 41 41 ILE CB C 13 40.922 0.3 . 1 . . . . . 41 ILE CB . 27684 1 147 . 1 1 41 41 ILE N N 15 125.899 0.3 . 1 . . . . . 41 ILE N . 27684 1 148 . 1 1 42 42 ALA H H 1 9.638 0.020 . 1 . . . . . 42 ALA H . 27684 1 149 . 1 1 42 42 ALA CA C 13 50.022 0.3 . 1 . . . . . 42 ALA CA . 27684 1 150 . 1 1 42 42 ALA CB C 13 20.132 0.3 . 1 . . . . . 42 ALA CB . 27684 1 151 . 1 1 42 42 ALA N N 15 132.164 0.3 . 1 . . . . . 42 ALA N . 27684 1 152 . 1 1 43 43 THR H H 1 8.827 0.020 . 1 . . . . . 43 THR H . 27684 1 153 . 1 1 43 43 THR CA C 13 62.504 0.3 . 1 . . . . . 43 THR CA . 27684 1 154 . 1 1 43 43 THR CB C 13 68.972 0.3 . 1 . . . . . 43 THR CB . 27684 1 155 . 1 1 43 43 THR N N 15 120.635 0.3 . 1 . . . . . 43 THR N . 27684 1 156 . 1 1 44 44 LEU H H 1 9.390 0.020 . 1 . . . . . 44 LEU H . 27684 1 157 . 1 1 44 44 LEU CA C 13 53.700 0.3 . 1 . . . . . 44 LEU CA . 27684 1 158 . 1 1 44 44 LEU CB C 13 40.859 0.3 . 1 . . . . . 44 LEU CB . 27684 1 159 . 1 1 44 44 LEU N N 15 127.462 0.3 . 1 . . . . . 44 LEU N . 27684 1 160 . 1 1 45 45 LYS H H 1 8.539 0.020 . 1 . . . . . 45 LYS H . 27684 1 161 . 1 1 45 45 LYS CA C 13 59.468 0.3 . 1 . . . . . 45 LYS CA . 27684 1 162 . 1 1 45 45 LYS CB C 13 32.358 0.3 . 1 . . . . . 45 LYS CB . 27684 1 163 . 1 1 45 45 LYS N N 15 120.644 0.3 . 1 . . . . . 45 LYS N . 27684 1 164 . 1 1 46 46 ASP H H 1 7.783 0.020 . 1 . . . . . 46 ASP H . 27684 1 165 . 1 1 46 46 ASP CA C 13 53.295 0.3 . 1 . . . . . 46 ASP CA . 27684 1 166 . 1 1 46 46 ASP CB C 13 40.177 0.3 . 1 . . . . . 46 ASP CB . 27684 1 167 . 1 1 46 46 ASP N N 15 115.955 0.3 . 1 . . . . . 46 ASP N . 27684 1 168 . 1 1 47 47 GLY H H 1 8.047 0.020 . 1 . . . . . 47 GLY H . 27684 1 169 . 1 1 47 47 GLY CA C 13 44.781 0.3 . 1 . . . . . 47 GLY CA . 27684 1 170 . 1 1 47 47 GLY N N 15 108.533 0.3 . 1 . . . . . 47 GLY N . 27684 1 171 . 1 1 48 48 GLN H H 1 7.940 0.020 . 1 . . . . . 48 GLN H . 27684 1 172 . 1 1 48 48 GLN CA C 13 57.118 0.3 . 1 . . . . . 48 GLN CA . 27684 1 173 . 1 1 48 48 GLN CB C 13 30.682 0.3 . 1 . . . . . 48 GLN CB . 27684 1 174 . 1 1 48 48 GLN N N 15 120.225 0.3 . 1 . . . . . 48 GLN N . 27684 1 175 . 1 1 49 49 GLU H H 1 8.275 0.020 . 1 . . . . . 49 GLU H . 27684 1 176 . 1 1 49 49 GLU CA C 13 54.917 0.3 . 1 . . . . . 49 GLU CA . 27684 1 177 . 1 1 49 49 GLU CB C 13 31.303 0.3 . 1 . . . . . 49 GLU CB . 27684 1 178 . 1 1 49 49 GLU N N 15 120.267 0.3 . 1 . . . . . 49 GLU N . 27684 1 179 . 1 1 50 50 VAL H H 1 8.989 0.020 . 1 . . . . . 50 VAL H . 27684 1 180 . 1 1 50 50 VAL CA C 13 59.435 0.3 . 1 . . . . . 50 VAL CA . 27684 1 181 . 1 1 50 50 VAL CB C 13 35.523 0.3 . 1 . . . . . 50 VAL CB . 27684 1 182 . 1 1 50 50 VAL N N 15 119.026 0.3 . 1 . . . . . 50 VAL N . 27684 1 183 . 1 1 51 51 CYS H H 1 8.754 0.020 . 1 . . . . . 51 CYS H . 27684 1 184 . 1 1 51 51 CYS CA C 13 56.683 0.3 . 1 . . . . . 51 CYS CA . 27684 1 185 . 1 1 51 51 CYS CB C 13 46.755 0.3 . 1 . . . . . 51 CYS CB . 27684 1 186 . 1 1 51 51 CYS N N 15 122.044 0.3 . 1 . . . . . 51 CYS N . 27684 1 187 . 1 1 52 52 LEU H H 1 8.640 0.020 . 1 . . . . . 52 LEU H . 27684 1 188 . 1 1 52 52 LEU CA C 13 52.571 0.3 . 1 . . . . . 52 LEU CA . 27684 1 189 . 1 1 52 52 LEU CB C 13 44.149 0.3 . 1 . . . . . 52 LEU CB . 27684 1 190 . 1 1 52 52 LEU N N 15 121.217 0.3 . 1 . . . . . 52 LEU N . 27684 1 191 . 1 1 53 53 ASN H H 1 8.560 0.020 . 1 . . . . . 53 ASN H . 27684 1 192 . 1 1 53 53 ASN CA C 13 51.123 0.3 . 1 . . . . . 53 ASN CA . 27684 1 193 . 1 1 53 53 ASN CB C 13 38.874 0.3 . 1 . . . . . 53 ASN CB . 27684 1 194 . 1 1 53 53 ASN N N 15 121.335 0.3 . 1 . . . . . 53 ASN N . 27684 1 195 . 1 1 55 55 GLN H H 1 7.696 0.020 . 1 . . . . . 55 GLN H . 27684 1 196 . 1 1 55 55 GLN CA C 13 55.119 0.3 . 1 . . . . . 55 GLN CA . 27684 1 197 . 1 1 55 55 GLN CB C 13 29.069 0.3 . 1 . . . . . 55 GLN CB . 27684 1 198 . 1 1 55 55 GLN N N 15 113.772 0.3 . 1 . . . . . 55 GLN N . 27684 1 199 . 1 1 56 56 GLY H H 1 7.882 0.020 . 1 . . . . . 56 GLY H . 27684 1 200 . 1 1 56 56 GLY CA C 13 45.070 0.3 . 1 . . . . . 56 GLY CA . 27684 1 201 . 1 1 56 56 GLY N N 15 109.668 0.3 . 1 . . . . . 56 GLY N . 27684 1 202 . 1 1 58 58 ARG H H 1 8.443 0.020 . 1 . . . . . 58 ARG H . 27684 1 203 . 1 1 58 58 ARG CA C 13 58.421 0.3 . 1 . . . . . 58 ARG CA . 27684 1 204 . 1 1 58 58 ARG CB C 13 29.193 0.3 . 1 . . . . . 58 ARG CB . 27684 1 205 . 1 1 58 58 ARG N N 15 117.379 0.3 . 1 . . . . . 58 ARG N . 27684 1 206 . 1 1 59 59 LEU H H 1 7.805 0.020 . 1 . . . . . 59 LEU H . 27684 1 207 . 1 1 59 59 LEU CA C 13 57.842 0.3 . 1 . . . . . 59 LEU CA . 27684 1 208 . 1 1 59 59 LEU CB C 13 40.549 0.3 . 1 . . . . . 59 LEU CB . 27684 1 209 . 1 1 59 59 LEU N N 15 120.018 0.3 . 1 . . . . . 59 LEU N . 27684 1 210 . 1 1 60 60 GLN H H 1 7.507 0.020 . 1 . . . . . 60 GLN H . 27684 1 211 . 1 1 60 60 GLN CA C 13 59.203 0.3 . 1 . . . . . 60 GLN CA . 27684 1 212 . 1 1 60 60 GLN CB C 13 27.827 0.3 . 1 . . . . . 60 GLN CB . 27684 1 213 . 1 1 60 60 GLN N N 15 115.121 0.3 . 1 . . . . . 60 GLN N . 27684 1 214 . 1 1 61 61 ILE H H 1 7.188 0.020 . 1 . . . . . 61 ILE H . 27684 1 215 . 1 1 61 61 ILE CA C 13 64.503 0.3 . 1 . . . . . 61 ILE CA . 27684 1 216 . 1 1 61 61 ILE CB C 13 37.881 0.3 . 1 . . . . . 61 ILE CB . 27684 1 217 . 1 1 61 61 ILE N N 15 119.395 0.3 . 1 . . . . . 61 ILE N . 27684 1 218 . 1 1 62 62 ILE H H 1 7.757 0.020 . 1 . . . . . 62 ILE H . 27684 1 219 . 1 1 62 62 ILE CA C 13 65.429 0.3 . 1 . . . . . 62 ILE CA . 27684 1 220 . 1 1 62 62 ILE CB C 13 37.943 0.3 . 1 . . . . . 62 ILE CB . 27684 1 221 . 1 1 62 62 ILE N N 15 120.452 0.3 . 1 . . . . . 62 ILE N . 27684 1 222 . 1 1 63 63 ILE H H 1 8.219 0.020 . 1 . . . . . 63 ILE H . 27684 1 223 . 1 1 63 63 ILE CA C 13 65.632 0.3 . 1 . . . . . 63 ILE CA . 27684 1 224 . 1 1 63 63 ILE CB C 13 37.322 0.3 . 1 . . . . . 63 ILE CB . 27684 1 225 . 1 1 63 63 ILE N N 15 118.221 0.3 . 1 . . . . . 63 ILE N . 27684 1 226 . 1 1 64 64 LYS H H 1 7.682 0.020 . 1 . . . . . 64 LYS H . 27684 1 227 . 1 1 64 64 LYS CA C 13 60.274 0.3 . 1 . . . . . 64 LYS CA . 27684 1 228 . 1 1 64 64 LYS CB C 13 32.171 0.3 . 1 . . . . . 64 LYS CB . 27684 1 229 . 1 1 64 64 LYS N N 15 118.675 0.3 . 1 . . . . . 64 LYS N . 27684 1 230 . 1 1 65 65 LYS H H 1 7.793 0.020 . 1 . . . . . 65 LYS H . 27684 1 231 . 1 1 65 65 LYS CA C 13 59.492 0.3 . 1 . . . . . 65 LYS CA . 27684 1 232 . 1 1 65 65 LYS CB C 13 32.412 0.3 . 1 . . . . . 65 LYS CB . 27684 1 233 . 1 1 65 65 LYS N N 15 117.676 0.3 . 1 . . . . . 65 LYS N . 27684 1 234 . 1 1 66 66 ILE H H 1 8.160 0.020 . 1 . . . . . 66 ILE H . 27684 1 235 . 1 1 66 66 ILE CA C 13 65.372 0.3 . 1 . . . . . 66 ILE CA . 27684 1 236 . 1 1 66 66 ILE CB C 13 38.687 0.3 . 1 . . . . . 66 ILE CB . 27684 1 237 . 1 1 66 66 ILE N N 15 118.891 0.3 . 1 . . . . . 66 ILE N . 27684 1 238 . 1 1 67 67 LEU H H 1 8.088 0.020 . 1 . . . . . 67 LEU H . 27684 1 239 . 1 1 67 67 LEU CA C 13 57.031 0.3 . 1 . . . . . 67 LEU CA . 27684 1 240 . 1 1 67 67 LEU CB C 13 40.735 0.3 . 1 . . . . . 67 LEU CB . 27684 1 241 . 1 1 67 67 LEU N N 15 119.185 0.3 . 1 . . . . . 67 LEU N . 27684 1 242 . 1 1 68 68 LYS H H 1 7.387 0.020 . 1 . . . . . 68 LYS H . 27684 1 243 . 1 1 68 68 LYS CA C 13 56.596 0.3 . 1 . . . . . 68 LYS CA . 27684 1 244 . 1 1 68 68 LYS CB C 13 32.233 0.3 . 1 . . . . . 68 LYS CB . 27684 1 245 . 1 1 68 68 LYS N N 15 117.184 0.3 . 1 . . . . . 68 LYS N . 27684 1 246 . 1 1 69 69 SER H H 1 7.747 0.020 . 1 . . . . . 69 SER H . 27684 1 247 . 1 1 69 69 SER CA C 13 59.521 0.3 . 1 . . . . . 69 SER CA . 27684 1 248 . 1 1 69 69 SER CB C 13 64.069 0.3 . 1 . . . . . 69 SER CB . 27684 1 249 . 1 1 69 69 SER N N 15 115.723 0.3 . 1 . . . . . 69 SER N . 27684 1 250 . 1 1 70 70 GLY H H 1 8.328 0.020 . 1 . . . . . 70 GLY H . 27684 1 251 . 1 1 70 70 GLY CA C 13 45.224 0.3 . 1 . . . . . 70 GLY CA . 27684 1 252 . 1 1 70 70 GLY N N 15 110.174 0.3 . 1 . . . . . 70 GLY N . 27684 1 253 . 1 1 71 71 LYS H H 1 8.030 0.020 . 1 . . . . . 71 LYS H . 27684 1 254 . 1 1 71 71 LYS CA C 13 56.104 0.3 . 1 . . . . . 71 LYS CA . 27684 1 255 . 1 1 71 71 LYS CB C 13 33.350 0.3 . 1 . . . . . 71 LYS CB . 27684 1 256 . 1 1 71 71 LYS N N 15 120.704 0.3 . 1 . . . . . 71 LYS N . 27684 1 257 . 1 1 72 72 SER H H 1 8.429 0.020 . 1 . . . . . 72 SER H . 27684 1 258 . 1 1 72 72 SER CA C 13 58.508 0.3 . 1 . . . . . 72 SER CA . 27684 1 259 . 1 1 72 72 SER CB C 13 64.069 0.3 . 1 . . . . . 72 SER CB . 27684 1 260 . 1 1 72 72 SER N N 15 118.045 0.3 . 1 . . . . . 72 SER N . 27684 1 261 . 1 1 73 73 SER H H 1 7.873 0.020 . 1 . . . . . 73 SER H . 27684 1 262 . 1 1 73 73 SER CA C 13 60.014 0.3 . 1 . . . . . 73 SER CA . 27684 1 263 . 1 1 73 73 SER CB C 13 64.565 0.3 . 1 . . . . . 73 SER CB . 27684 1 264 . 1 1 73 73 SER N N 15 122.715 0.3 . 1 . . . . . 73 SER N . 27684 1 stop_ save_