################################### # 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 18138 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $MDR_769_conditions _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 18138 1 2 '3D CBCA(CO)NH' . . . 18138 1 3 '3D HNCACB' . . . 18138 1 4 '3D HNCA' . . . 18138 1 5 '3D HN(CO)CA' . . . 18138 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 PRO CA C 13 62.277 0.2 . 1 . . . . 1 PRO CA . 18138 1 2 . 1 1 1 1 PRO CB C 13 33.089 0.2 . 1 . . . . 1 PRO CB . 18138 1 3 . 1 1 2 2 GLN H H 1 8.552 0.02 . 1 . . . . 2 GLN H . 18138 1 4 . 1 1 2 2 GLN CA C 13 55.679 0.2 . 1 . . . . 2 GLN CA . 18138 1 5 . 1 1 2 2 GLN CB C 13 31.003 0.2 . 1 . . . . 2 GLN CB . 18138 1 6 . 1 1 2 2 GLN N N 15 120.458 0.2 . 1 . . . . 2 GLN N . 18138 1 7 . 1 1 3 3 ILE H H 1 9.468 0.02 . 1 . . . . 3 ILE H . 18138 1 8 . 1 1 3 3 ILE CA C 13 60.531 0.2 . 1 . . . . 3 ILE CA . 18138 1 9 . 1 1 3 3 ILE CB C 13 39.647 0.2 . 1 . . . . 3 ILE CB . 18138 1 10 . 1 1 3 3 ILE N N 15 127.728 0.2 . 1 . . . . 3 ILE N . 18138 1 11 . 1 1 4 4 THR H H 1 8.434 0.02 . 1 . . . . 4 THR H . 18138 1 12 . 1 1 4 4 THR CA C 13 61.31 0.2 . 1 . . . . 4 THR CA . 18138 1 13 . 1 1 4 4 THR CB C 13 70.41 0.2 . 1 . . . . 4 THR CB . 18138 1 14 . 1 1 4 4 THR N N 15 115.945 0.2 . 1 . . . . 4 THR N . 18138 1 15 . 1 1 6 6 TRP H H 1 7.345 0.02 . 1 . . . . 6 TRP H . 18138 1 16 . 1 1 6 6 TRP CA C 13 59.23 0.2 . 1 . . . . 6 TRP CA . 18138 1 17 . 1 1 6 6 TRP CB C 13 28.923 0.2 . 1 . . . . 6 TRP CB . 18138 1 18 . 1 1 6 6 TRP N N 15 120.24 0.2 . 1 . . . . 6 TRP N . 18138 1 19 . 1 1 7 7 GLN H H 1 7.542 0.02 . 1 . . . . 7 GLN H . 18138 1 20 . 1 1 7 7 GLN CA C 13 52.855 0.2 . 1 . . . . 7 GLN CA . 18138 1 21 . 1 1 7 7 GLN CB C 13 31.111 0.2 . 1 . . . . 7 GLN CB . 18138 1 22 . 1 1 7 7 GLN N N 15 113.905 0.2 . 1 . . . . 7 GLN N . 18138 1 23 . 1 1 8 8 ARG H H 1 8.79 0.02 . 1 . . . . 8 ARG H . 18138 1 24 . 1 1 8 8 ARG CA C 13 56.06 0.2 . 1 . . . . 8 ARG CA . 18138 1 25 . 1 1 8 8 ARG CB C 13 29.731 0.2 . 1 . . . . 8 ARG CB . 18138 1 26 . 1 1 8 8 ARG N N 15 121.063 0.2 . 1 . . . . 8 ARG N . 18138 1 27 . 1 1 9 9 PRO CA C 13 62.188 0.2 . 1 . . . . 9 PRO CA . 18138 1 28 . 1 1 9 9 PRO CB C 13 29.521 0.2 . 1 . . . . 9 PRO CB . 18138 1 29 . 1 1 10 10 ILE H H 1 7.732 0.02 . 1 . . . . 10 ILE H . 18138 1 30 . 1 1 10 10 ILE CA C 13 59.102 0.2 . 1 . . . . 10 ILE CA . 18138 1 31 . 1 1 10 10 ILE CB C 13 39.014 0.2 . 1 . . . . 10 ILE CB . 18138 1 32 . 1 1 10 10 ILE N N 15 127.976 0.2 . 1 . . . . 10 ILE N . 18138 1 33 . 1 1 11 11 VAL H H 1 9.062 0.02 . 1 . . . . 11 VAL H . 18138 1 34 . 1 1 11 11 VAL CA C 13 58.598 0.2 . 1 . . . . 11 VAL CA . 18138 1 35 . 1 1 11 11 VAL CB C 13 35.696 0.2 . 1 . . . . 11 VAL CB . 18138 1 36 . 1 1 11 11 VAL N N 15 119.711 0.2 . 1 . . . . 11 VAL N . 18138 1 37 . 1 1 12 12 THR H H 1 8.479 0.02 . 1 . . . . 12 THR H . 18138 1 38 . 1 1 12 12 THR CA C 13 62.711 0.2 . 1 . . . . 12 THR CA . 18138 1 39 . 1 1 12 12 THR CB C 13 69.879 0.2 . 1 . . . . 12 THR CB . 18138 1 40 . 1 1 12 12 THR N N 15 116.351 0.2 . 1 . . . . 12 THR N . 18138 1 41 . 1 1 13 13 ILE H H 1 9.272 0.02 . 1 . . . . 13 ILE H . 18138 1 42 . 1 1 13 13 ILE CA C 13 58.082 0.2 . 1 . . . . 13 ILE CA . 18138 1 43 . 1 1 13 13 ILE CB C 13 41.335 0.2 . 1 . . . . 13 ILE CB . 18138 1 44 . 1 1 13 13 ILE N N 15 121.353 0.2 . 1 . . . . 13 ILE N . 18138 1 45 . 1 1 14 14 LYS H H 1 8.752 0.02 . 1 . . . . 14 LYS H . 18138 1 46 . 1 1 14 14 LYS CA C 13 54.933 0.2 . 1 . . . . 14 LYS CA . 18138 1 47 . 1 1 14 14 LYS CB C 13 35.192 0.2 . 1 . . . . 14 LYS CB . 18138 1 48 . 1 1 14 14 LYS N N 15 122.35 0.2 . 1 . . . . 14 LYS N . 18138 1 49 . 1 1 15 15 ILE CA C 13 58.954 0.2 . 1 . . . . 15 ILE CA . 18138 1 50 . 1 1 16 16 GLY H H 1 9.604 0.02 . 1 . . . . 16 GLY H . 18138 1 51 . 1 1 16 16 GLY CA C 13 47.137 0.2 . 1 . . . . 16 GLY CA . 18138 1 52 . 1 1 16 16 GLY N N 15 118.44 0.2 . 1 . . . . 16 GLY N . 18138 1 53 . 1 1 17 17 GLY H H 1 8.827 0.02 . 1 . . . . 17 GLY H . 18138 1 54 . 1 1 17 17 GLY CA C 13 45.12 0.2 . 1 . . . . 17 GLY CA . 18138 1 55 . 1 1 17 17 GLY N N 15 105.683 0.2 . 1 . . . . 17 GLY N . 18138 1 56 . 1 1 18 18 GLN H H 1 7.973 0.02 . 1 . . . . 18 GLN H . 18138 1 57 . 1 1 18 18 GLN CA C 13 54.363 0.2 . 1 . . . . 18 GLN CA . 18138 1 58 . 1 1 18 18 GLN CB C 13 31.559 0.2 . 1 . . . . 18 GLN CB . 18138 1 59 . 1 1 18 18 GLN N N 15 119.688 0.2 . 1 . . . . 18 GLN N . 18138 1 60 . 1 1 19 19 LEU H H 1 8.516 0.02 . 1 . . . . 19 LEU H . 18138 1 61 . 1 1 19 19 LEU CA C 13 53.759 0.2 . 1 . . . . 19 LEU CA . 18138 1 62 . 1 1 19 19 LEU CB C 13 42.79 0.2 . 1 . . . . 19 LEU CB . 18138 1 63 . 1 1 19 19 LEU N N 15 123.61 0.2 . 1 . . . . 19 LEU N . 18138 1 64 . 1 1 20 20 LYS H H 1 9.067 0.02 . 1 . . . . 20 LYS H . 18138 1 65 . 1 1 20 20 LYS CA C 13 60.564 0.2 . 1 . . . . 20 LYS CA . 18138 1 66 . 1 1 20 20 LYS CB C 13 37.151 0.2 . 1 . . . . 20 LYS CB . 18138 1 67 . 1 1 20 20 LYS N N 15 123.165 0.2 . 1 . . . . 20 LYS N . 18138 1 68 . 1 1 21 21 GLU CA C 13 55.045 0.2 . 1 . . . . 21 GLU CA . 18138 1 69 . 1 1 22 22 ALA H H 1 9.279 0.02 . 1 . . . . 22 ALA H . 18138 1 70 . 1 1 22 22 ALA CA C 13 50.776 0.2 . 1 . . . . 22 ALA CA . 18138 1 71 . 1 1 22 22 ALA CB C 13 24.364 0.2 . 1 . . . . 22 ALA CB . 18138 1 72 . 1 1 22 22 ALA N N 15 123.559 0.2 . 1 . . . . 22 ALA N . 18138 1 73 . 1 1 23 23 LEU H H 1 8.872 0.02 . 1 . . . . 23 LEU H . 18138 1 74 . 1 1 23 23 LEU CA C 13 53.721 0.2 . 1 . . . . 23 LEU CA . 18138 1 75 . 1 1 23 23 LEU CB C 13 45.099 0.2 . 1 . . . . 23 LEU CB . 18138 1 76 . 1 1 23 23 LEU N N 15 120.542 0.2 . 1 . . . . 23 LEU N . 18138 1 77 . 1 1 24 24 LEU H H 1 8.552 0.02 . 1 . . . . 24 LEU H . 18138 1 78 . 1 1 24 24 LEU CA C 13 55.205 0.2 . 1 . . . . 24 LEU CA . 18138 1 79 . 1 1 24 24 LEU CB C 13 40.741 0.2 . 1 . . . . 24 LEU CB . 18138 1 80 . 1 1 24 24 LEU N N 15 125.527 0.2 . 1 . . . . 24 LEU N . 18138 1 81 . 1 1 25 25 ASN H H 1 8.921 0.02 . 1 . . . . 25 ASN H . 18138 1 82 . 1 1 25 25 ASN CA C 13 51.566 0.2 . 1 . . . . 25 ASN CA . 18138 1 83 . 1 1 25 25 ASN CB C 13 41.107 0.2 . 1 . . . . 25 ASN CB . 18138 1 84 . 1 1 25 25 ASN N N 15 125.711 0.2 . 1 . . . . 25 ASN N . 18138 1 85 . 1 1 26 26 THR H H 1 8.376 0.02 . 1 . . . . 26 THR H . 18138 1 86 . 1 1 26 26 THR CA C 13 65.049 0.2 . 1 . . . . 26 THR CA . 18138 1 87 . 1 1 26 26 THR CB C 13 69.274 0.2 . 1 . . . . 26 THR CB . 18138 1 88 . 1 1 26 26 THR N N 15 111.731 0.2 . 1 . . . . 26 THR N . 18138 1 89 . 1 1 27 27 GLY H H 1 8.355 0.02 . 1 . . . . 27 GLY H . 18138 1 90 . 1 1 27 27 GLY CA C 13 45.636 0.2 . 1 . . . . 27 GLY CA . 18138 1 91 . 1 1 27 27 GLY N N 15 107 0.2 . 1 . . . . 27 GLY N . 18138 1 92 . 1 1 28 28 ALA H H 1 7.339 0.02 . 1 . . . . 28 ALA H . 18138 1 93 . 1 1 28 28 ALA CA C 13 50.28 0.2 . 1 . . . . 28 ALA CA . 18138 1 94 . 1 1 28 28 ALA CB C 13 20.701 0.2 . 1 . . . . 28 ALA CB . 18138 1 95 . 1 1 28 28 ALA N N 15 124.654 0.2 . 1 . . . . 28 ALA N . 18138 1 96 . 1 1 29 29 ASP H H 1 8.808 0.02 . 1 . . . . 29 ASP H . 18138 1 97 . 1 1 29 29 ASP CA C 13 57.445 0.2 . 1 . . . . 29 ASP CA . 18138 1 98 . 1 1 29 29 ASP CB C 13 41.333 0.2 . 1 . . . . 29 ASP CB . 18138 1 99 . 1 1 29 29 ASP N N 15 122.439 0.2 . 1 . . . . 29 ASP N . 18138 1 100 . 1 1 30 30 ASP H H 1 7.637 0.02 . 1 . . . . 30 ASP H . 18138 1 101 . 1 1 30 30 ASP CA C 13 53.675 0.2 . 1 . . . . 30 ASP CA . 18138 1 102 . 1 1 30 30 ASP CB C 13 43.934 0.2 . 1 . . . . 30 ASP CB . 18138 1 103 . 1 1 30 30 ASP N N 15 116.273 0.2 . 1 . . . . 30 ASP N . 18138 1 104 . 1 1 31 31 THR H H 1 8.586 0.02 . 1 . . . . 31 THR H . 18138 1 105 . 1 1 31 31 THR CA C 13 63.597 0.2 . 1 . . . . 31 THR CA . 18138 1 106 . 1 1 31 31 THR CB C 13 71.419 0.2 . 1 . . . . 31 THR CB . 18138 1 107 . 1 1 31 31 THR N N 15 119.742 0.2 . 1 . . . . 31 THR N . 18138 1 108 . 1 1 32 32 VAL H H 1 8.548 0.02 . 1 . . . . 32 VAL H . 18138 1 109 . 1 1 32 32 VAL CA C 13 60.141 0.2 . 1 . . . . 32 VAL CA . 18138 1 110 . 1 1 32 32 VAL CB C 13 34.437 0.2 . 1 . . . . 32 VAL CB . 18138 1 111 . 1 1 32 32 VAL N N 15 127.739 0.2 . 1 . . . . 32 VAL N . 18138 1 112 . 1 1 33 33 LEU H H 1 9.195 0.02 . 1 . . . . 33 LEU H . 18138 1 113 . 1 1 33 33 LEU CA C 13 52.338 0.2 . 1 . . . . 33 LEU CA . 18138 1 114 . 1 1 33 33 LEU CB C 13 45.838 0.2 . 1 . . . . 33 LEU CB . 18138 1 115 . 1 1 33 33 LEU N N 15 125.678 0.2 . 1 . . . . 33 LEU N . 18138 1 116 . 1 1 34 34 GLU H H 1 7.95 0.02 . 1 . . . . 34 GLU H . 18138 1 117 . 1 1 34 34 GLU CA C 13 55.547 0.2 . 1 . . . . 34 GLU CA . 18138 1 118 . 1 1 34 34 GLU CB C 13 30.959 0.2 . 1 . . . . 34 GLU CB . 18138 1 119 . 1 1 34 34 GLU N N 15 116.975 0.2 . 1 . . . . 34 GLU N . 18138 1 120 . 1 1 35 35 GLU H H 1 7.906 0.02 . 1 . . . . 35 GLU H . 18138 1 121 . 1 1 35 35 GLU CA C 13 58.099 0.2 . 1 . . . . 35 GLU CA . 18138 1 122 . 1 1 35 35 GLU CB C 13 29.823 0.2 . 1 . . . . 35 GLU CB . 18138 1 123 . 1 1 35 35 GLU N N 15 116.392 0.2 . 1 . . . . 35 GLU N . 18138 1 124 . 1 1 36 36 VAL H H 1 6.91 0.02 . 1 . . . . 36 VAL H . 18138 1 125 . 1 1 36 36 VAL CA C 13 59.941 0.2 . 1 . . . . 36 VAL CA . 18138 1 126 . 1 1 36 36 VAL CB C 13 33.849 0.2 . 1 . . . . 36 VAL CB . 18138 1 127 . 1 1 36 36 VAL N N 15 120.498 0.2 . 1 . . . . 36 VAL N . 18138 1 128 . 1 1 37 37 ASN H H 1 8.44 0.02 . 1 . . . . 37 ASN H . 18138 1 129 . 1 1 37 37 ASN CA C 13 52.711 0.2 . 1 . . . . 37 ASN CA . 18138 1 130 . 1 1 37 37 ASN CB C 13 38.6 0.2 . 1 . . . . 37 ASN CB . 18138 1 131 . 1 1 37 37 ASN N N 15 120.75 0.2 . 1 . . . . 37 ASN N . 18138 1 132 . 1 1 38 38 LEU H H 1 7.888 0.02 . 1 . . . . 38 LEU H . 18138 1 133 . 1 1 38 38 LEU CA C 13 51.477 0.2 . 1 . . . . 38 LEU CA . 18138 1 134 . 1 1 38 38 LEU CB C 13 43.274 0.2 . 1 . . . . 38 LEU CB . 18138 1 135 . 1 1 38 38 LEU N N 15 127.314 0.2 . 1 . . . . 38 LEU N . 18138 1 136 . 1 1 39 39 PRO CA C 13 62.681 0.2 . 1 . . . . 39 PRO CA . 18138 1 137 . 1 1 39 39 PRO CB C 13 32.699 0.2 . 1 . . . . 39 PRO CB . 18138 1 138 . 1 1 40 40 GLY H H 1 8.532 0.02 . 1 . . . . 40 GLY H . 18138 1 139 . 1 1 40 40 GLY CA C 13 44.878 0.2 . 1 . . . . 40 GLY CA . 18138 1 140 . 1 1 40 40 GLY N N 15 105.906 0.2 . 1 . . . . 40 GLY N . 18138 1 141 . 1 1 41 41 ARG H H 1 8.433 0.02 . 1 . . . . 41 ARG H . 18138 1 142 . 1 1 41 41 ARG CA C 13 56.354 0.2 . 1 . . . . 41 ARG CA . 18138 1 143 . 1 1 41 41 ARG CB C 13 31.253 0.2 . 1 . . . . 41 ARG CB . 18138 1 144 . 1 1 41 41 ARG N N 15 118.683 0.2 . 1 . . . . 41 ARG N . 18138 1 145 . 1 1 42 42 TRP H H 1 7.395 0.02 . 1 . . . . 42 TRP H . 18138 1 146 . 1 1 42 42 TRP CA C 13 56.34 0.2 . 1 . . . . 42 TRP CA . 18138 1 147 . 1 1 42 42 TRP CB C 13 30.697 0.2 . 1 . . . . 42 TRP CB . 18138 1 148 . 1 1 42 42 TRP N N 15 118.046 0.2 . 1 . . . . 42 TRP N . 18138 1 149 . 1 1 43 43 LYS H H 1 8.401 0.02 . 1 . . . . 43 LYS H . 18138 1 150 . 1 1 43 43 LYS CA C 13 57.227 0.2 . 1 . . . . 43 LYS CA . 18138 1 151 . 1 1 43 43 LYS CB C 13 32.707 0.2 . 1 . . . . 43 LYS CB . 18138 1 152 . 1 1 43 43 LYS N N 15 122.119 0.2 . 1 . . . . 43 LYS N . 18138 1 153 . 1 1 44 44 PRO CA C 13 62.952 0.2 . 1 . . . . 44 PRO CA . 18138 1 154 . 1 1 44 44 PRO CB C 13 32.685 0.2 . 1 . . . . 44 PRO CB . 18138 1 155 . 1 1 45 45 LYS H H 1 8.579 0.02 . 1 . . . . 45 LYS H . 18138 1 156 . 1 1 45 45 LYS CA C 13 55.498 0.2 . 1 . . . . 45 LYS CA . 18138 1 157 . 1 1 45 45 LYS CB C 13 36.77 0.2 . 1 . . . . 45 LYS CB . 18138 1 158 . 1 1 45 45 LYS N N 15 122.744 0.2 . 1 . . . . 45 LYS N . 18138 1 159 . 1 1 46 46 LEU H H 1 8.406 0.02 . 1 . . . . 46 LEU H . 18138 1 160 . 1 1 46 46 LEU CA C 13 54.082 0.2 . 1 . . . . 46 LEU CA . 18138 1 161 . 1 1 46 46 LEU CB C 13 44.129 0.2 . 1 . . . . 46 LEU CB . 18138 1 162 . 1 1 46 46 LEU N N 15 125.454 0.2 . 1 . . . . 46 LEU N . 18138 1 163 . 1 1 47 47 ILE H H 1 8.951 0.02 . 1 . . . . 47 ILE H . 18138 1 164 . 1 1 47 47 ILE CA C 13 59.727 0.2 . 1 . . . . 47 ILE CA . 18138 1 165 . 1 1 47 47 ILE CB C 13 41.664 0.2 . 1 . . . . 47 ILE CB . 18138 1 166 . 1 1 47 47 ILE N N 15 118.613 0.2 . 1 . . . . 47 ILE N . 18138 1 167 . 1 1 48 48 GLY H H 1 8.726 0.02 . 1 . . . . 48 GLY H . 18138 1 168 . 1 1 48 48 GLY CA C 13 45.422 0.2 . 1 . . . . 48 GLY CA . 18138 1 169 . 1 1 48 48 GLY N N 15 110.019 0.2 . 1 . . . . 48 GLY N . 18138 1 170 . 1 1 49 49 GLY H H 1 7.623 0.02 . 1 . . . . 49 GLY H . 18138 1 171 . 1 1 49 49 GLY CA C 13 44.666 0.2 . 1 . . . . 49 GLY CA . 18138 1 172 . 1 1 49 49 GLY N N 15 110.931 0.2 . 1 . . . . 49 GLY N . 18138 1 173 . 1 1 50 50 ILE H H 1 8.477 0.02 . 1 . . . . 50 ILE H . 18138 1 174 . 1 1 50 50 ILE CA C 13 62.656 0.2 . 1 . . . . 50 ILE CA . 18138 1 175 . 1 1 50 50 ILE CB C 13 37.28 0.2 . 1 . . . . 50 ILE CB . 18138 1 176 . 1 1 50 50 ILE N N 15 122.198 0.2 . 1 . . . . 50 ILE N . 18138 1 177 . 1 1 51 51 GLY H H 1 8.532 0.02 . 1 . . . . 51 GLY H . 18138 1 178 . 1 1 51 51 GLY CA C 13 45.131 0.2 . 1 . . . . 51 GLY CA . 18138 1 179 . 1 1 51 51 GLY N N 15 112.597 0.2 . 1 . . . . 51 GLY N . 18138 1 180 . 1 1 52 52 GLY H H 1 7.436 0.02 . 1 . . . . 52 GLY H . 18138 1 181 . 1 1 52 52 GLY CA C 13 44.405 0.2 . 1 . . . . 52 GLY CA . 18138 1 182 . 1 1 52 52 GLY N N 15 107.682 0.2 . 1 . . . . 52 GLY N . 18138 1 183 . 1 1 53 53 PHE H H 1 8.533 0.02 . 1 . . . . 53 PHE H . 18138 1 184 . 1 1 53 53 PHE CA C 13 58.066 0.2 . 1 . . . . 53 PHE CA . 18138 1 185 . 1 1 53 53 PHE CB C 13 41.113 0.2 . 1 . . . . 53 PHE CB . 18138 1 186 . 1 1 53 53 PHE N N 15 119.498 0.2 . 1 . . . . 53 PHE N . 18138 1 187 . 1 1 54 54 VAL H H 1 9.337 0.02 . 1 . . . . 54 VAL H . 18138 1 188 . 1 1 54 54 VAL CA C 13 60.968 0.2 . 1 . . . . 54 VAL CA . 18138 1 189 . 1 1 54 54 VAL CB C 13 35.078 0.2 . 1 . . . . 54 VAL CB . 18138 1 190 . 1 1 54 54 VAL N N 15 121.91 0.2 . 1 . . . . 54 VAL N . 18138 1 191 . 1 1 55 55 LYS H H 1 8.468 0.02 . 1 . . . . 55 LYS H . 18138 1 192 . 1 1 55 55 LYS CA C 13 56.479 0.2 . 1 . . . . 55 LYS CA . 18138 1 193 . 1 1 55 55 LYS CB C 13 32.883 0.2 . 1 . . . . 55 LYS CB . 18138 1 194 . 1 1 55 55 LYS N N 15 126.037 0.2 . 1 . . . . 55 LYS N . 18138 1 195 . 1 1 56 56 VAL H H 1 8.967 0.02 . 1 . . . . 56 VAL H . 18138 1 196 . 1 1 56 56 VAL CA C 13 58.481 0.2 . 1 . . . . 56 VAL CA . 18138 1 197 . 1 1 56 56 VAL CB C 13 34.837 0.2 . 1 . . . . 56 VAL CB . 18138 1 198 . 1 1 56 56 VAL N N 15 117.278 0.2 . 1 . . . . 56 VAL N . 18138 1 199 . 1 1 57 57 ARG H H 1 8.809 0.02 . 1 . . . . 57 ARG H . 18138 1 200 . 1 1 57 57 ARG CA C 13 55.544 0.2 . 1 . . . . 57 ARG CA . 18138 1 201 . 1 1 57 57 ARG CB C 13 33.054 0.2 . 1 . . . . 57 ARG CB . 18138 1 202 . 1 1 57 57 ARG N N 15 118.939 0.2 . 1 . . . . 57 ARG N . 18138 1 203 . 1 1 58 58 GLN H H 1 9.68 0.02 . 1 . . . . 58 GLN H . 18138 1 204 . 1 1 58 58 GLN CA C 13 56.076 0.2 . 1 . . . . 58 GLN CA . 18138 1 205 . 1 1 58 58 GLN CB C 13 30.064 0.2 . 1 . . . . 58 GLN CB . 18138 1 206 . 1 1 58 58 GLN N N 15 123.303 0.2 . 1 . . . . 58 GLN N . 18138 1 207 . 1 1 59 59 TYR H H 1 9.234 0.02 . 1 . . . . 59 TYR H . 18138 1 208 . 1 1 59 59 TYR CA C 13 57.856 0.2 . 1 . . . . 59 TYR CA . 18138 1 209 . 1 1 59 59 TYR CB C 13 41.1 0.2 . 1 . . . . 59 TYR CB . 18138 1 210 . 1 1 59 59 TYR N N 15 129.247 0.2 . 1 . . . . 59 TYR N . 18138 1 211 . 1 1 60 60 ASP H H 1 8.772 0.02 . 1 . . . . 60 ASP H . 18138 1 212 . 1 1 60 60 ASP CA C 13 53.717 0.2 . 1 . . . . 60 ASP CA . 18138 1 213 . 1 1 60 60 ASP CB C 13 43.778 0.2 . 1 . . . . 60 ASP CB . 18138 1 214 . 1 1 60 60 ASP N N 15 120.7 0.2 . 1 . . . . 60 ASP N . 18138 1 215 . 1 1 61 61 GLN H H 1 9.15 0.02 . 1 . . . . 61 GLN H . 18138 1 216 . 1 1 61 61 GLN CA C 13 53.499 0.2 . 1 . . . . 61 GLN CA . 18138 1 217 . 1 1 61 61 GLN CB C 13 26.36 0.2 . 1 . . . . 61 GLN CB . 18138 1 218 . 1 1 61 61 GLN N N 15 115.696 0.2 . 1 . . . . 61 GLN N . 18138 1 219 . 1 1 62 62 VAL H H 1 9.101 0.02 . 1 . . . . 62 VAL H . 18138 1 220 . 1 1 62 62 VAL CA C 13 60.559 0.2 . 1 . . . . 62 VAL CA . 18138 1 221 . 1 1 62 62 VAL CB C 13 33.912 0.2 . 1 . . . . 62 VAL CB . 18138 1 222 . 1 1 62 62 VAL N N 15 123.275 0.2 . 1 . . . . 62 VAL N . 18138 1 223 . 1 1 63 63 PRO CA C 13 62.146 0.2 . 1 . . . . 63 PRO CA . 18138 1 224 . 1 1 63 63 PRO CB C 13 31.533 0.2 . 1 . . . . 63 PRO CB . 18138 1 225 . 1 1 64 64 ILE H H 1 9.008 0.02 . 1 . . . . 64 ILE H . 18138 1 226 . 1 1 64 64 ILE CA C 13 59.869 0.2 . 1 . . . . 64 ILE CA . 18138 1 227 . 1 1 64 64 ILE CB C 13 42.16 0.2 . 1 . . . . 64 ILE CB . 18138 1 228 . 1 1 64 64 ILE N N 15 125.868 0.2 . 1 . . . . 64 ILE N . 18138 1 229 . 1 1 65 65 GLU H H 1 8.353 0.02 . 1 . . . . 65 GLU H . 18138 1 230 . 1 1 65 65 GLU CA C 13 54.373 0.2 . 1 . . . . 65 GLU CA . 18138 1 231 . 1 1 65 65 GLU CB C 13 32.112 0.2 . 1 . . . . 65 GLU CB . 18138 1 232 . 1 1 65 65 GLU N N 15 124.775 0.2 . 1 . . . . 65 GLU N . 18138 1 233 . 1 1 66 66 ILE H H 1 8.927 0.02 . 1 . . . . 66 ILE H . 18138 1 234 . 1 1 66 66 ILE CA C 13 60.556 0.2 . 1 . . . . 66 ILE CA . 18138 1 235 . 1 1 66 66 ILE CB C 13 40.144 0.2 . 1 . . . . 66 ILE CB . 18138 1 236 . 1 1 66 66 ILE N N 15 124.294 0.2 . 1 . . . . 66 ILE N . 18138 1 237 . 1 1 67 67 ALA H H 1 9.276 0.02 . 1 . . . . 67 ALA H . 18138 1 238 . 1 1 67 67 ALA CA C 13 53.275 0.2 . 1 . . . . 67 ALA CA . 18138 1 239 . 1 1 67 67 ALA CB C 13 17.875 0.2 . 1 . . . . 67 ALA CB . 18138 1 240 . 1 1 67 67 ALA N N 15 131.75 0.2 . 1 . . . . 67 ALA N . 18138 1 241 . 1 1 68 68 GLY H H 1 8.721 0.02 . 1 . . . . 68 GLY H . 18138 1 242 . 1 1 68 68 GLY CA C 13 45.369 0.2 . 1 . . . . 68 GLY CA . 18138 1 243 . 1 1 68 68 GLY N N 15 103.256 0.2 . 1 . . . . 68 GLY N . 18138 1 244 . 1 1 69 69 HIS H H 1 8.342 0.02 . 1 . . . . 69 HIS H . 18138 1 245 . 1 1 69 69 HIS CA C 13 54.868 0.2 . 1 . . . . 69 HIS CA . 18138 1 246 . 1 1 69 69 HIS CB C 13 29.036 0.2 . 1 . . . . 69 HIS CB . 18138 1 247 . 1 1 69 69 HIS N N 15 119.4 0.2 . 1 . . . . 69 HIS N . 18138 1 248 . 1 1 70 70 LYS H H 1 9.006 0.02 . 1 . . . . 70 LYS H . 18138 1 249 . 1 1 70 70 LYS CA C 13 57.632 0.2 . 1 . . . . 70 LYS CA . 18138 1 250 . 1 1 70 70 LYS CB C 13 32.188 0.2 . 1 . . . . 70 LYS CB . 18138 1 251 . 1 1 70 70 LYS N N 15 126.607 0.2 . 1 . . . . 70 LYS N . 18138 1 252 . 1 1 71 71 VAL H H 1 8.97 0.02 . 1 . . . . 71 VAL H . 18138 1 253 . 1 1 71 71 VAL CA C 13 59.441 0.2 . 1 . . . . 71 VAL CA . 18138 1 254 . 1 1 71 71 VAL CB C 13 35.578 0.2 . 1 . . . . 71 VAL CB . 18138 1 255 . 1 1 71 71 VAL N N 15 121.269 0.2 . 1 . . . . 71 VAL N . 18138 1 256 . 1 1 72 72 ILE H H 1 8.245 0.02 . 1 . . . . 72 ILE H . 18138 1 257 . 1 1 72 72 ILE CA C 13 60.505 0.2 . 1 . . . . 72 ILE CA . 18138 1 258 . 1 1 72 72 ILE CB C 13 40.185 0.2 . 1 . . . . 72 ILE CB . 18138 1 259 . 1 1 72 72 ILE N N 15 121.278 0.2 . 1 . . . . 72 ILE N . 18138 1 260 . 1 1 73 73 GLY H H 1 8.602 0.02 . 1 . . . . 73 GLY H . 18138 1 261 . 1 1 73 73 GLY CA C 13 45.925 0.2 . 1 . . . . 73 GLY CA . 18138 1 262 . 1 1 73 73 GLY N N 15 111.768 0.2 . 1 . . . . 73 GLY N . 18138 1 263 . 1 1 74 74 THR H H 1 8.54 0.02 . 1 . . . . 74 THR H . 18138 1 264 . 1 1 74 74 THR CA C 13 63.191 0.2 . 1 . . . . 74 THR CA . 18138 1 265 . 1 1 74 74 THR CB C 13 70.805 0.2 . 1 . . . . 74 THR CB . 18138 1 266 . 1 1 74 74 THR N N 15 117.84 0.2 . 1 . . . . 74 THR N . 18138 1 267 . 1 1 75 75 VAL H H 1 9.095 0.02 . 1 . . . . 75 VAL H . 18138 1 268 . 1 1 75 75 VAL CA C 13 60.13 0.2 . 1 . . . . 75 VAL CA . 18138 1 269 . 1 1 75 75 VAL CB C 13 35.858 0.2 . 1 . . . . 75 VAL CB . 18138 1 270 . 1 1 75 75 VAL N N 15 121.914 0.2 . 1 . . . . 75 VAL N . 18138 1 271 . 1 1 76 76 LEU H H 1 8.364 0.02 . 1 . . . . 76 LEU H . 18138 1 272 . 1 1 76 76 LEU CA C 13 52.872 0.2 . 1 . . . . 76 LEU CA . 18138 1 273 . 1 1 76 76 LEU CB C 13 41.986 0.2 . 1 . . . . 76 LEU CB . 18138 1 274 . 1 1 76 76 LEU N N 15 123.529 0.2 . 1 . . . . 76 LEU N . 18138 1 275 . 1 1 77 77 VAL H H 1 9.236 0.02 . 1 . . . . 77 VAL H . 18138 1 276 . 1 1 77 77 VAL CA C 13 60.293 0.2 . 1 . . . . 77 VAL CA . 18138 1 277 . 1 1 77 77 VAL CB C 13 35.347 0.2 . 1 . . . . 77 VAL CB . 18138 1 278 . 1 1 77 77 VAL N N 15 121.223 0.2 . 1 . . . . 77 VAL N . 18138 1 279 . 1 1 78 78 GLY H H 1 8.805 0.02 . 1 . . . . 78 GLY H . 18138 1 280 . 1 1 78 78 GLY CA C 13 45.353 0.2 . 1 . . . . 78 GLY CA . 18138 1 281 . 1 1 78 78 GLY N N 15 115.331 0.2 . 1 . . . . 78 GLY N . 18138 1 282 . 1 1 79 79 PRO CA C 13 61.568 0.2 . 1 . . . . 79 PRO CA . 18138 1 283 . 1 1 79 79 PRO CB C 13 33.042 0.2 . 1 . . . . 79 PRO CB . 18138 1 284 . 1 1 80 80 THR H H 1 8.286 0.02 . 1 . . . . 80 THR H . 18138 1 285 . 1 1 80 80 THR CA C 13 61.893 0.2 . 1 . . . . 80 THR CA . 18138 1 286 . 1 1 80 80 THR CB C 13 70.029 0.2 . 1 . . . . 80 THR CB . 18138 1 287 . 1 1 80 80 THR N N 15 119.619 0.2 . 1 . . . . 80 THR N . 18138 1 288 . 1 1 83 83 ASN H H 1 8.268 0.02 . 1 . . . . 83 ASN H . 18138 1 289 . 1 1 83 83 ASN CA C 13 53.437 0.2 . 1 . . . . 83 ASN CA . 18138 1 290 . 1 1 83 83 ASN CB C 13 38.599 0.2 . 1 . . . . 83 ASN CB . 18138 1 291 . 1 1 83 83 ASN N N 15 122.63 0.2 . 1 . . . . 83 ASN N . 18138 1 292 . 1 1 84 84 VAL H H 1 9.557 0.02 . 1 . . . . 84 VAL H . 18138 1 293 . 1 1 84 84 VAL CA C 13 61.552 0.2 . 1 . . . . 84 VAL CA . 18138 1 294 . 1 1 84 84 VAL CB C 13 36 0.2 . 1 . . . . 84 VAL CB . 18138 1 295 . 1 1 84 84 VAL N N 15 124.757 0.2 . 1 . . . . 84 VAL N . 18138 1 296 . 1 1 85 85 ILE H H 1 8.926 0.02 . 1 . . . . 85 ILE H . 18138 1 297 . 1 1 85 85 ILE CA C 13 58.901 0.2 . 1 . . . . 85 ILE CA . 18138 1 298 . 1 1 85 85 ILE CB C 13 40.454 0.2 . 1 . . . . 85 ILE CB . 18138 1 299 . 1 1 85 85 ILE N N 15 124.923 0.2 . 1 . . . . 85 ILE N . 18138 1 300 . 1 1 86 86 GLY H H 1 8.109 0.02 . 1 . . . . 86 GLY H . 18138 1 301 . 1 1 86 86 GLY CA C 13 43.532 0.2 . 1 . . . . 86 GLY CA . 18138 1 302 . 1 1 86 86 GLY N N 15 114.454 0.2 . 1 . . . . 86 GLY N . 18138 1 303 . 1 1 87 87 ARG H H 1 9.121 0.02 . 1 . . . . 87 ARG H . 18138 1 304 . 1 1 87 87 ARG CA C 13 61.178 0.2 . 1 . . . . 87 ARG CA . 18138 1 305 . 1 1 87 87 ARG CB C 13 30.467 0.2 . 1 . . . . 87 ARG CB . 18138 1 306 . 1 1 87 87 ARG N N 15 116.451 0.2 . 1 . . . . 87 ARG N . 18138 1 307 . 1 1 88 88 ASN H H 1 7.996 0.02 . 1 . . . . 88 ASN H . 18138 1 308 . 1 1 88 88 ASN CA C 13 57.028 0.2 . 1 . . . . 88 ASN CA . 18138 1 309 . 1 1 88 88 ASN CB C 13 36.748 0.2 . 1 . . . . 88 ASN CB . 18138 1 310 . 1 1 88 88 ASN N N 15 114.613 0.2 . 1 . . . . 88 ASN N . 18138 1 311 . 1 1 89 89 LEU H H 1 7.113 0.02 . 1 . . . . 89 LEU H . 18138 1 312 . 1 1 89 89 LEU CA C 13 56.017 0.2 . 1 . . . . 89 LEU CA . 18138 1 313 . 1 1 89 89 LEU CB C 13 41.933 0.2 . 1 . . . . 89 LEU CB . 18138 1 314 . 1 1 89 89 LEU N N 15 117.065 0.2 . 1 . . . . 89 LEU N . 18138 1 315 . 1 1 90 90 MET H H 1 7.806 0.02 . 1 . . . . 90 MET H . 18138 1 316 . 1 1 90 90 MET CA C 13 60.642 0.2 . 1 . . . . 90 MET CA . 18138 1 317 . 1 1 90 90 MET CB C 13 33.761 0.2 . 1 . . . . 90 MET CB . 18138 1 318 . 1 1 90 90 MET N N 15 118.083 0.2 . 1 . . . . 90 MET N . 18138 1 319 . 1 1 91 91 THR H H 1 8.175 0.02 . 1 . . . . 91 THR H . 18138 1 320 . 1 1 91 91 THR CA C 13 64.404 0.2 . 1 . . . . 91 THR CA . 18138 1 321 . 1 1 91 91 THR CB C 13 67.979 0.2 . 1 . . . . 91 THR CB . 18138 1 322 . 1 1 91 91 THR N N 15 109.24 0.2 . 1 . . . . 91 THR N . 18138 1 323 . 1 1 92 92 GLN H H 1 6.881 0.02 . 1 . . . . 92 GLN H . 18138 1 324 . 1 1 92 92 GLN CA C 13 57.549 0.2 . 1 . . . . 92 GLN CA . 18138 1 325 . 1 1 92 92 GLN CB C 13 29.326 0.2 . 1 . . . . 92 GLN CB . 18138 1 326 . 1 1 92 92 GLN N N 15 119.518 0.2 . 1 . . . . 92 GLN N . 18138 1 327 . 1 1 93 93 ILE H H 1 6.964 0.02 . 1 . . . . 93 ILE H . 18138 1 328 . 1 1 93 93 ILE CA C 13 61.017 0.2 . 1 . . . . 93 ILE CA . 18138 1 329 . 1 1 93 93 ILE CB C 13 37.309 0.2 . 1 . . . . 93 ILE CB . 18138 1 330 . 1 1 93 93 ILE N N 15 108.865 0.2 . 1 . . . . 93 ILE N . 18138 1 331 . 1 1 94 94 GLY H H 1 7.289 0.02 . 1 . . . . 94 GLY H . 18138 1 332 . 1 1 94 94 GLY CA C 13 45.98 0.2 . 1 . . . . 94 GLY CA . 18138 1 333 . 1 1 94 94 GLY N N 15 108.277 0.2 . 1 . . . . 94 GLY N . 18138 1 334 . 1 1 95 95 ALA H H 1 7.418 0.02 . 1 . . . . 95 ALA H . 18138 1 335 . 1 1 95 95 ALA CA C 13 51.735 0.2 . 1 . . . . 95 ALA CA . 18138 1 336 . 1 1 95 95 ALA CB C 13 20.052 0.2 . 1 . . . . 95 ALA CB . 18138 1 337 . 1 1 95 95 ALA N N 15 119.856 0.2 . 1 . . . . 95 ALA N . 18138 1 338 . 1 1 96 96 THR H H 1 8.99 0.02 . 1 . . . . 96 THR H . 18138 1 339 . 1 1 96 96 THR CA C 13 59.404 0.2 . 1 . . . . 96 THR CA . 18138 1 340 . 1 1 96 96 THR CB C 13 72.548 0.2 . 1 . . . . 96 THR CB . 18138 1 341 . 1 1 96 96 THR N N 15 109.034 0.2 . 1 . . . . 96 THR N . 18138 1 342 . 1 1 97 97 LEU H H 1 8.644 0.02 . 1 . . . . 97 LEU H . 18138 1 343 . 1 1 97 97 LEU CA C 13 53.414 0.2 . 1 . . . . 97 LEU CA . 18138 1 344 . 1 1 97 97 LEU CB C 13 45.857 0.2 . 1 . . . . 97 LEU CB . 18138 1 345 . 1 1 97 97 LEU N N 15 121.253 0.2 . 1 . . . . 97 LEU N . 18138 1 346 . 1 1 98 98 ASN H H 1 8.992 0.02 . 1 . . . . 98 ASN H . 18138 1 347 . 1 1 98 98 ASN CA C 13 52.55 0.2 . 1 . . . . 98 ASN CA . 18138 1 348 . 1 1 98 98 ASN CB C 13 41.905 0.2 . 1 . . . . 98 ASN CB . 18138 1 349 . 1 1 98 98 ASN N N 15 121.46 0.2 . 1 . . . . 98 ASN N . 18138 1 350 . 1 1 99 99 PHE H H 1 7.988 0.02 . 1 . . . . 99 PHE H . 18138 1 351 . 1 1 99 99 PHE CA C 13 58.678 0.2 . 1 . . . . 99 PHE CA . 18138 1 352 . 1 1 99 99 PHE CB C 13 38.035 0.2 . 1 . . . . 99 PHE CB . 18138 1 353 . 1 1 99 99 PHE N N 15 121.467 0.2 . 1 . . . . 99 PHE N . 18138 1 stop_ save_