################################### # 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 18195 _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' . . . 18195 1 2 '3D HNCO' . . . 18195 1 3 '3D CBCA(CO)NH' . . . 18195 1 4 '3D HNCACB' . . . 18195 1 6 '3D 1H-15N NOESY' . . . 18195 1 7 '3D HCCH-TOCSY' . . . 18195 1 8 '2D 1H-1H NOESY' . . . 18195 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 CA C 13 56.493 0.25 . 1 . . . . 1 Met CA . 18195 1 2 . 1 1 1 1 MET CB C 13 31.055 0.25 . 1 . . . . 1 Met CB . 18195 1 3 . 1 1 2 2 GLY CA C 13 45.342 0.25 . 1 . . . . 2 Gly CA . 18195 1 4 . 1 1 2 2 GLY N N 15 110.135 0.06 . 1 . . . . 2 Gly N . 18195 1 5 . 1 1 12 12 SER C C 13 174.989 0.06 . 1 . . . . 12 Ser C . 18195 1 6 . 1 1 12 12 SER CA C 13 58.855 0.25 . 1 . . . . 12 Ser CA . 18195 1 7 . 1 1 12 12 SER CB C 13 63.636 0.25 . 1 . . . . 12 Ser CB . 18195 1 8 . 1 1 13 13 GLY H H 1 8.361 0.01 . 1 . . . . 13 Gly H . 18195 1 9 . 1 1 13 13 GLY C C 13 173.825 0.06 . 1 . . . . 13 Gly C . 18195 1 10 . 1 1 13 13 GLY CA C 13 45.339 0.25 . 1 . . . . 13 Gly CA . 18195 1 11 . 1 1 13 13 GLY N N 15 110.510 0.06 . 1 . . . . 13 Gly N . 18195 1 12 . 1 1 14 14 LEU H H 1 8.014 0.01 . 1 . . . . 14 Leu H . 18195 1 13 . 1 1 14 14 LEU HA H 1 3.902 0.01 . 1 . . . . 14 Leu HA . 18195 1 14 . 1 1 14 14 LEU HB2 H 1 1.549 0.01 . 1 . . . . 14 Leu HB2 . 18195 1 15 . 1 1 14 14 LEU HB3 H 1 1.549 0.01 . 1 . . . . 14 Leu HB3 . 18195 1 16 . 1 1 14 14 LEU HD11 H 1 0.857 0.01 . 1 . . . . 14 Leu HD11 . 18195 1 17 . 1 1 14 14 LEU HD12 H 1 0.857 0.01 . 1 . . . . 14 Leu HD12 . 18195 1 18 . 1 1 14 14 LEU HD13 H 1 0.857 0.01 . 1 . . . . 14 Leu HD13 . 18195 1 19 . 1 1 14 14 LEU HD21 H 1 0.857 0.01 . 1 . . . . 14 Leu HD21 . 18195 1 20 . 1 1 14 14 LEU HD22 H 1 0.857 0.01 . 1 . . . . 14 Leu HD22 . 18195 1 21 . 1 1 14 14 LEU HD23 H 1 0.857 0.01 . 1 . . . . 14 Leu HD23 . 18195 1 22 . 1 1 14 14 LEU C C 13 177.078 0.06 . 1 . . . . 14 Leu C . 18195 1 23 . 1 1 14 14 LEU CA C 13 55.148 0.25 . 1 . . . . 14 Leu CA . 18195 1 24 . 1 1 14 14 LEU CB C 13 42.474 0.25 . 1 . . . . 14 Leu CB . 18195 1 25 . 1 1 14 14 LEU N N 15 121.435 0.06 . 1 . . . . 14 Leu N . 18195 1 26 . 1 1 15 15 VAL H H 1 8.056 0.01 . 1 . . . . 15 Val H . 18195 1 27 . 1 1 15 15 VAL CA C 13 59.793 0.25 . 1 . . . . 15 Val CA . 18195 1 28 . 1 1 15 15 VAL CB C 13 32.703 0.25 . 1 . . . . 15 Val CB . 18195 1 29 . 1 1 15 15 VAL N N 15 122.429 0.06 . 1 . . . . 15 Val N . 18195 1 30 . 1 1 16 16 PRO HA H 1 4.380 0.01 . 1 . . . . 16 Pro HA . 18195 1 31 . 1 1 16 16 PRO HB2 H 1 2.271 0.01 . 2 . . . . 16 Pro HB2 . 18195 1 32 . 1 1 16 16 PRO HB3 H 1 1.888 0.01 . 2 . . . . 16 Pro HB3 . 18195 1 33 . 1 1 16 16 PRO HG2 H 1 2.014 0.01 . 1 . . . . 16 Pro HG2 . 18195 1 34 . 1 1 16 16 PRO HG3 H 1 2.014 0.01 . 1 . . . . 16 Pro HG3 . 18195 1 35 . 1 1 16 16 PRO C C 13 176.829 0.06 . 1 . . . . 16 Pro C . 18195 1 36 . 1 1 17 17 ARG H H 1 8.467 0.01 . 1 . . . . 17 Arg H . 18195 1 37 . 1 1 17 17 ARG N N 15 121.904 0.06 . 1 . . . . 17 Arg N . 18195 1 38 . 1 1 19 19 SER H H 1 8.011 0.01 . 1 . . . . 19 Ser H . 18195 1 39 . 1 1 19 19 SER N N 15 116.011 0.06 . 1 . . . . 19 Ser N . 18195 1 40 . 1 1 21 21 MET C C 13 175.713 0.06 . 1 . . . . 21 Met C . 18195 1 41 . 1 1 21 21 MET CA C 13 55.402 0.25 . 1 . . . . 21 Met CA . 18195 1 42 . 1 1 21 21 MET CB C 13 32.885 0.25 . 1 . . . . 21 Met CB . 18195 1 43 . 1 1 22 22 ALA H H 1 8.274 0.01 . 1 . . . . 22 Ala H . 18195 1 44 . 1 1 22 22 ALA C C 13 177.551 0.06 . 1 . . . . 22 Ala C . 18195 1 45 . 1 1 22 22 ALA CA C 13 52.652 0.25 . 1 . . . . 22 Ala CA . 18195 1 46 . 1 1 22 22 ALA CB C 13 19.357 0.25 . 1 . . . . 22 Ala CB . 18195 1 47 . 1 1 22 22 ALA N N 15 125.101 0.06 . 1 . . . . 22 Ala N . 18195 1 48 . 1 1 23 23 SER H H 1 8.215 0.01 . 1 . . . . 23 Ser H . 18195 1 49 . 1 1 23 23 SER CA C 13 58.311 0.25 . 1 . . . . 23 Ser CA . 18195 1 50 . 1 1 23 23 SER CB C 13 63.873 0.25 . 1 . . . . 23 Ser CB . 18195 1 51 . 1 1 23 23 SER N N 15 114.445 0.06 . 1 . . . . 23 Ser N . 18195 1 52 . 1 1 25 25 PRO HA H 1 4.291 0.01 . 1 . . . A 25 PRO HA . 18195 1 53 . 1 1 25 25 PRO HB2 H 1 2.132 0.01 . 2 . . . A 25 PRO HB2 . 18195 1 54 . 1 1 25 25 PRO HB3 H 1 1.401 0.01 . 2 . . . A 25 PRO HB3 . 18195 1 55 . 1 1 25 25 PRO HG2 H 1 1.975 0.01 . 2 . . . A 25 PRO HG2 . 18195 1 56 . 1 1 25 25 PRO HG3 H 1 1.600 0.01 . 2 . . . A 25 PRO HG3 . 18195 1 57 . 1 1 25 25 PRO HD2 H 1 3.849 0.01 . 2 . . . A 25 PRO HD2 . 18195 1 58 . 1 1 25 25 PRO HD3 H 1 3.645 0.01 . 2 . . . A 25 PRO HD3 . 18195 1 59 . 1 1 25 25 PRO C C 13 175.811 0.06 . 1 . . . A 25 PRO C . 18195 1 60 . 1 1 25 25 PRO CA C 13 63.078 0.25 . 1 . . . A 25 PRO CA . 18195 1 61 . 1 1 25 25 PRO CB C 13 32.104 0.25 . 1 . . . A 25 PRO CB . 18195 1 62 . 1 1 26 26 ILE H H 1 7.899 0.01 . 1 . . . A 26 ILE H . 18195 1 63 . 1 1 26 26 ILE HA H 1 3.964 0.01 . 1 . . . A 26 ILE HA . 18195 1 64 . 1 1 26 26 ILE HB H 1 1.652 0.01 . 1 . . . A 26 ILE HB . 18195 1 65 . 1 1 26 26 ILE HG12 H 1 1.317 0.01 . 2 . . . A 26 ILE HG12 . 18195 1 66 . 1 1 26 26 ILE HG13 H 1 1.025 0.01 . 2 . . . A 26 ILE HG13 . 18195 1 67 . 1 1 26 26 ILE HG21 H 1 0.860 0.01 . 1 . . . A 26 ILE HG21 . 18195 1 68 . 1 1 26 26 ILE HG22 H 1 0.860 0.01 . 1 . . . A 26 ILE HG22 . 18195 1 69 . 1 1 26 26 ILE HG23 H 1 0.860 0.01 . 1 . . . A 26 ILE HG23 . 18195 1 70 . 1 1 26 26 ILE HD11 H 1 0.724 0.01 . 1 . . . A 26 ILE HD11 . 18195 1 71 . 1 1 26 26 ILE HD12 H 1 0.724 0.01 . 1 . . . A 26 ILE HD12 . 18195 1 72 . 1 1 26 26 ILE HD13 H 1 0.724 0.01 . 1 . . . A 26 ILE HD13 . 18195 1 73 . 1 1 26 26 ILE C C 13 175.801 0.06 . 1 . . . A 26 ILE C . 18195 1 74 . 1 1 26 26 ILE CA C 13 60.521 0.25 . 1 . . . A 26 ILE CA . 18195 1 75 . 1 1 26 26 ILE CB C 13 39.333 0.25 . 1 . . . A 26 ILE CB . 18195 1 76 . 1 1 26 26 ILE N N 15 120.375 0.06 . 1 . . . A 26 ILE N . 18195 1 77 . 1 1 27 27 HIS H H 1 8.457 0.01 . 1 . . . A 27 HIS H . 18195 1 78 . 1 1 27 27 HIS HB2 H 1 3.208 0.01 . 2 . . . A 27 HIS HB2 . 18195 1 79 . 1 1 27 27 HIS HB3 H 1 2.686 0.01 . 2 . . . A 27 HIS HB3 . 18195 1 80 . 1 1 27 27 HIS C C 13 173.582 0.06 . 1 . . . A 27 HIS C . 18195 1 81 . 1 1 27 27 HIS CA C 13 55.003 0.25 . 1 . . . A 27 HIS CA . 18195 1 82 . 1 1 27 27 HIS CB C 13 29.507 0.25 . 1 . . . A 27 HIS CB . 18195 1 83 . 1 1 27 27 HIS N N 15 125.882 0.06 . 1 . . . A 27 HIS N . 18195 1 84 . 1 1 28 28 SER H H 1 8.027 0.01 . 1 . . . A 28 SER H . 18195 1 85 . 1 1 28 28 SER HB2 H 1 3.441 0.01 . 1 . . . A 28 SER HB2 . 18195 1 86 . 1 1 28 28 SER HB3 H 1 3.441 0.01 . 1 . . . A 28 SER HB3 . 18195 1 87 . 1 1 28 28 SER C C 13 173.532 0.06 . 1 . . . A 28 SER C . 18195 1 88 . 1 1 28 28 SER CA C 13 55.642 0.25 . 1 . . . A 28 SER CA . 18195 1 89 . 1 1 28 28 SER CB C 13 65.533 0.25 . 1 . . . A 28 SER CB . 18195 1 90 . 1 1 28 28 SER N N 15 116.161 0.06 . 1 . . . A 28 SER N . 18195 1 91 . 1 1 29 29 CYS H H 1 8.947 0.01 . 1 . . . A 29 CYS H . 18195 1 92 . 1 1 29 29 CYS CA C 13 56.687 0.25 . 1 . . . A 29 CYS CA . 18195 1 93 . 1 1 29 29 CYS CB C 13 31.385 0.25 . 1 . . . A 29 CYS CB . 18195 1 94 . 1 1 29 29 CYS N N 15 127.479 0.06 . 1 . . . A 29 CYS N . 18195 1 95 . 1 1 30 30 PRO HA H 1 4.449 0.01 . 1 . . . A 30 PRO HA . 18195 1 96 . 1 1 30 30 PRO HB2 H 1 2.385 0.01 . 2 . . . A 30 PRO HB2 . 18195 1 97 . 1 1 30 30 PRO HB3 H 1 2.045 0.01 . 2 . . . A 30 PRO HB3 . 18195 1 98 . 1 1 30 30 PRO HG2 H 1 2.165 0.01 . 1 . . . A 30 PRO HG2 . 18195 1 99 . 1 1 30 30 PRO HG3 H 1 2.165 0.01 . 1 . . . A 30 PRO HG3 . 18195 1 100 . 1 1 30 30 PRO C C 13 176.651 0.06 . 1 . . . A 30 PRO C . 18195 1 101 . 1 1 30 30 PRO CA C 13 64.335 0.25 . 1 . . . A 30 PRO CA . 18195 1 102 . 1 1 30 30 PRO CB C 13 32.424 0.25 . 1 . . . A 30 PRO CB . 18195 1 103 . 1 1 31 31 LYS H H 1 9.303 0.01 . 1 . . . A 31 LYS H . 18195 1 104 . 1 1 31 31 LYS HA H 1 4.352 0.01 . 1 . . . A 31 LYS HA . 18195 1 105 . 1 1 31 31 LYS HB2 H 1 2.124 0.01 . 2 . . . A 31 LYS HB2 . 18195 1 106 . 1 1 31 31 LYS HB3 H 1 1.913 0.01 . 2 . . . A 31 LYS HB3 . 18195 1 107 . 1 1 31 31 LYS HG2 H 1 1.383 0.01 . 1 . . . A 31 LYS HG2 . 18195 1 108 . 1 1 31 31 LYS HG3 H 1 1.383 0.01 . 1 . . . A 31 LYS HG3 . 18195 1 109 . 1 1 31 31 LYS HD2 H 1 1.698 0.01 . 1 . . . A 31 LYS HD2 . 18195 1 110 . 1 1 31 31 LYS HD3 H 1 1.698 0.01 . 1 . . . A 31 LYS HD3 . 18195 1 111 . 1 1 31 31 LYS C C 13 177.321 0.06 . 1 . . . A 31 LYS C . 18195 1 112 . 1 1 31 31 LYS CA C 13 58.621 0.25 . 1 . . . A 31 LYS CA . 18195 1 113 . 1 1 31 31 LYS CB C 13 33.662 0.25 . 1 . . . A 31 LYS CB . 18195 1 114 . 1 1 31 31 LYS N N 15 121.996 0.06 . 1 . . . A 31 LYS N . 18195 1 115 . 1 1 32 32 CYS H H 1 8.556 0.01 . 1 . . . A 32 CYS H . 18195 1 116 . 1 1 32 32 CYS HB2 H 1 3.315 0.01 . 2 . . . A 32 CYS HB2 . 18195 1 117 . 1 1 32 32 CYS HB3 H 1 2.493 0.01 . 2 . . . A 32 CYS HB3 . 18195 1 118 . 1 1 32 32 CYS C C 13 177.051 0.06 . 1 . . . A 32 CYS C . 18195 1 119 . 1 1 32 32 CYS CA C 13 58.642 0.25 . 1 . . . A 32 CYS CA . 18195 1 120 . 1 1 32 32 CYS CB C 13 32.802 0.25 . 1 . . . A 32 CYS CB . 18195 1 121 . 1 1 32 32 CYS N N 15 117.337 0.06 . 1 . . . A 32 CYS N . 18195 1 122 . 1 1 33 33 GLY H H 1 7.967 0.01 . 1 . . . A 33 GLY H . 18195 1 123 . 1 1 33 33 GLY HA2 H 1 4.165 0.01 . 2 . . . A 33 GLY HA2 . 18195 1 124 . 1 1 33 33 GLY HA3 H 1 3.749 0.01 . 2 . . . A 33 GLY HA3 . 18195 1 125 . 1 1 33 33 GLY C C 13 173.711 0.06 . 1 . . . A 33 GLY C . 18195 1 126 . 1 1 33 33 GLY CA C 13 46.179 0.25 . 1 . . . A 33 GLY CA . 18195 1 127 . 1 1 33 33 GLY N N 15 113.158 0.06 . 1 . . . A 33 GLY N . 18195 1 128 . 1 1 34 34 GLU H H 1 8.654 0.01 . 1 . . . A 34 GLU H . 18195 1 129 . 1 1 34 34 GLU HA H 1 3.943 0.01 . 1 . . . A 34 GLU HA . 18195 1 130 . 1 1 34 34 GLU HB2 H 1 2.026 0.01 . 1 . . . A 34 GLU HB2 . 18195 1 131 . 1 1 34 34 GLU HB3 H 1 2.026 0.01 . 1 . . . A 34 GLU HB3 . 18195 1 132 . 1 1 34 34 GLU HG2 H 1 2.165 0.01 . 1 . . . A 34 GLU HG2 . 18195 1 133 . 1 1 34 34 GLU HG3 H 1 2.165 0.01 . 1 . . . A 34 GLU HG3 . 18195 1 134 . 1 1 34 34 GLU C C 13 175.334 0.06 . 1 . . . A 34 GLU C . 18195 1 135 . 1 1 34 34 GLU CA C 13 58.048 0.25 . 1 . . . A 34 GLU CA . 18195 1 136 . 1 1 34 34 GLU CB C 13 30.292 0.25 . 1 . . . A 34 GLU CB . 18195 1 137 . 1 1 34 34 GLU N N 15 125.156 0.06 . 1 . . . A 34 GLU N . 18195 1 138 . 1 1 35 35 VAL H H 1 8.332 0.01 . 1 . . . A 35 VAL H . 18195 1 139 . 1 1 35 35 VAL HA H 1 4.166 0.01 . 1 . . . A 35 VAL HA . 18195 1 140 . 1 1 35 35 VAL HB H 1 1.868 0.01 . 1 . . . A 35 VAL HB . 18195 1 141 . 1 1 35 35 VAL HG11 H 1 0.879 0.01 . 2 . . . A 35 VAL HG11 . 18195 1 142 . 1 1 35 35 VAL HG12 H 1 0.879 0.01 . 2 . . . A 35 VAL HG12 . 18195 1 143 . 1 1 35 35 VAL HG13 H 1 0.879 0.01 . 2 . . . A 35 VAL HG13 . 18195 1 144 . 1 1 35 35 VAL HG21 H 1 0.813 0.01 . 2 . . . A 35 VAL HG21 . 18195 1 145 . 1 1 35 35 VAL HG22 H 1 0.813 0.01 . 2 . . . A 35 VAL HG22 . 18195 1 146 . 1 1 35 35 VAL HG23 H 1 0.813 0.01 . 2 . . . A 35 VAL HG23 . 18195 1 147 . 1 1 35 35 VAL CA C 13 62.733 0.25 . 1 . . . A 35 VAL CA . 18195 1 148 . 1 1 35 35 VAL CB C 13 32.315 0.25 . 1 . . . A 35 VAL CB . 18195 1 149 . 1 1 35 35 VAL N N 15 124.618 0.06 . 1 . . . A 35 VAL N . 18195 1 150 . 1 1 36 36 LEU H H 1 8.688 0.01 . 1 . . . A 36 LEU H . 18195 1 151 . 1 1 36 36 LEU CA C 13 50.484 0.25 . 1 . . . A 36 LEU CA . 18195 1 152 . 1 1 36 36 LEU CB C 13 41.192 0.25 . 1 . . . A 36 LEU CB . 18195 1 153 . 1 1 36 36 LEU N N 15 108.308 0.06 . 1 . . . A 36 LEU N . 18195 1 154 . 1 1 37 37 PRO HA H 1 4.390 0.01 . 1 . . . A 37 PRO HA . 18195 1 155 . 1 1 37 37 PRO HB2 H 1 2.323 0.01 . 2 . . . A 37 PRO HB2 . 18195 1 156 . 1 1 37 37 PRO HB3 H 1 1.986 0.01 . 2 . . . A 37 PRO HB3 . 18195 1 157 . 1 1 37 37 PRO HG2 H 1 2.088 0.01 . 1 . . . A 37 PRO HG2 . 18195 1 158 . 1 1 37 37 PRO HG3 H 1 2.088 0.01 . 1 . . . A 37 PRO HG3 . 18195 1 159 . 1 1 37 37 PRO HD2 H 1 3.720 0.01 . 1 . . . A 37 PRO HD2 . 18195 1 160 . 1 1 37 37 PRO HD3 H 1 3.720 0.01 . 1 . . . A 37 PRO HD3 . 18195 1 161 . 1 1 37 37 PRO C C 13 176.240 0.06 . 1 . . . A 37 PRO C . 18195 1 162 . 1 1 37 37 PRO CA C 13 64.718 0.25 . 1 . . . A 37 PRO CA . 18195 1 163 . 1 1 37 37 PRO CB C 13 32.603 0.25 . 1 . . . A 37 PRO CB . 18195 1 164 . 1 1 38 38 ASP H H 1 7.107 0.01 . 1 . . . A 38 ASP H . 18195 1 165 . 1 1 38 38 ASP HA H 1 4.272 0.01 . 1 . . . A 38 ASP HA . 18195 1 166 . 1 1 38 38 ASP HB2 H 1 2.902 0.01 . 1 . . . A 38 ASP HB2 . 18195 1 167 . 1 1 38 38 ASP HB3 H 1 2.902 0.01 . 1 . . . A 38 ASP HB3 . 18195 1 168 . 1 1 38 38 ASP C C 13 174.566 0.06 . 1 . . . A 38 ASP C . 18195 1 169 . 1 1 38 38 ASP CA C 13 52.589 0.25 . 1 . . . A 38 ASP CA . 18195 1 170 . 1 1 38 38 ASP CB C 13 42.381 0.25 . 1 . . . A 38 ASP CB . 18195 1 171 . 1 1 38 38 ASP N N 15 111.540 0.06 . 1 . . . A 38 ASP N . 18195 1 172 . 1 1 39 39 ILE H H 1 8.096 0.01 . 1 . . . A 39 ILE H . 18195 1 173 . 1 1 39 39 ILE HA H 1 3.563 0.01 . 1 . . . A 39 ILE HA . 18195 1 174 . 1 1 39 39 ILE HB H 1 1.590 0.01 . 1 . . . A 39 ILE HB . 18195 1 175 . 1 1 39 39 ILE HG12 H 1 1.340 0.01 . 2 . . . A 39 ILE HG12 . 18195 1 176 . 1 1 39 39 ILE HG13 H 1 1.192 0.01 . 2 . . . A 39 ILE HG13 . 18195 1 177 . 1 1 39 39 ILE HG21 H 1 1.075 0.01 . 1 . . . A 39 ILE HG21 . 18195 1 178 . 1 1 39 39 ILE HG22 H 1 1.075 0.01 . 1 . . . A 39 ILE HG22 . 18195 1 179 . 1 1 39 39 ILE HG23 H 1 1.075 0.01 . 1 . . . A 39 ILE HG23 . 18195 1 180 . 1 1 39 39 ILE HD11 H 1 0.845 0.01 . 1 . . . A 39 ILE HD11 . 18195 1 181 . 1 1 39 39 ILE HD12 H 1 0.845 0.01 . 1 . . . A 39 ILE HD12 . 18195 1 182 . 1 1 39 39 ILE HD13 H 1 0.845 0.01 . 1 . . . A 39 ILE HD13 . 18195 1 183 . 1 1 39 39 ILE C C 13 176.609 0.06 . 1 . . . A 39 ILE C . 18195 1 184 . 1 1 39 39 ILE CA C 13 63.151 0.25 . 1 . . . A 39 ILE CA . 18195 1 185 . 1 1 39 39 ILE CB C 13 38.401 0.25 . 1 . . . A 39 ILE CB . 18195 1 186 . 1 1 39 39 ILE N N 15 118.049 0.06 . 1 . . . A 39 ILE N . 18195 1 187 . 1 1 40 40 ASP H H 1 7.919 0.01 . 1 . . . A 40 ASP H . 18195 1 188 . 1 1 40 40 ASP HB2 H 1 2.592 0.01 . 1 . . . A 40 ASP HB2 . 18195 1 189 . 1 1 40 40 ASP HB3 H 1 2.592 0.01 . 1 . . . A 40 ASP HB3 . 18195 1 190 . 1 1 40 40 ASP C C 13 179.109 0.06 . 1 . . . A 40 ASP C . 18195 1 191 . 1 1 40 40 ASP CA C 13 57.718 0.25 . 1 . . . A 40 ASP CA . 18195 1 192 . 1 1 40 40 ASP CB C 13 40.549 0.25 . 1 . . . A 40 ASP CB . 18195 1 193 . 1 1 40 40 ASP N N 15 123.096 0.06 . 1 . . . A 40 ASP N . 18195 1 194 . 1 1 41 41 THR H H 1 8.747 0.01 . 1 . . . A 41 THR H . 18195 1 195 . 1 1 41 41 THR HA H 1 3.933 0.01 . 1 . . . A 41 THR HA . 18195 1 196 . 1 1 41 41 THR HG21 H 1 1.372 0.01 . 1 . . . A 41 THR HG21 . 18195 1 197 . 1 1 41 41 THR HG22 H 1 1.372 0.01 . 1 . . . A 41 THR HG22 . 18195 1 198 . 1 1 41 41 THR HG23 H 1 1.372 0.01 . 1 . . . A 41 THR HG23 . 18195 1 199 . 1 1 41 41 THR C C 13 177.991 0.06 . 1 . . . A 41 THR C . 18195 1 200 . 1 1 41 41 THR CA C 13 66.222 0.25 . 1 . . . A 41 THR CA . 18195 1 201 . 1 1 41 41 THR CB C 13 68.200 0.25 . 1 . . . A 41 THR CB . 18195 1 202 . 1 1 41 41 THR N N 15 115.411 0.06 . 1 . . . A 41 THR N . 18195 1 203 . 1 1 42 42 LEU H H 1 7.957 0.01 . 1 . . . A 42 LEU H . 18195 1 204 . 1 1 42 42 LEU HA H 1 4.097 0.01 . 1 . . . A 42 LEU HA . 18195 1 205 . 1 1 42 42 LEU HB2 H 1 2.171 0.01 . 2 . . . A 42 LEU HB2 . 18195 1 206 . 1 1 42 42 LEU HB3 H 1 1.643 0.01 . 2 . . . A 42 LEU HB3 . 18195 1 207 . 1 1 42 42 LEU HG H 1 1.401 0.01 . 1 . . . A 42 LEU HG . 18195 1 208 . 1 1 42 42 LEU HD11 H 1 0.987 0.01 . 2 . . . A 42 LEU HD11 . 18195 1 209 . 1 1 42 42 LEU HD12 H 1 0.987 0.01 . 2 . . . A 42 LEU HD12 . 18195 1 210 . 1 1 42 42 LEU HD13 H 1 0.987 0.01 . 2 . . . A 42 LEU HD13 . 18195 1 211 . 1 1 42 42 LEU HD21 H 1 0.836 0.01 . 2 . . . A 42 LEU HD21 . 18195 1 212 . 1 1 42 42 LEU HD22 H 1 0.836 0.01 . 2 . . . A 42 LEU HD22 . 18195 1 213 . 1 1 42 42 LEU HD23 H 1 0.836 0.01 . 2 . . . A 42 LEU HD23 . 18195 1 214 . 1 1 42 42 LEU C C 13 177.171 0.06 . 1 . . . A 42 LEU C . 18195 1 215 . 1 1 42 42 LEU CA C 13 59.055 0.25 . 1 . . . A 42 LEU CA . 18195 1 216 . 1 1 42 42 LEU CB C 13 41.352 0.25 . 1 . . . A 42 LEU CB . 18195 1 217 . 1 1 42 42 LEU N N 15 124.027 0.06 . 1 . . . A 42 LEU N . 18195 1 218 . 1 1 43 43 GLN H H 1 8.148 0.01 . 1 . . . A 43 GLN H . 18195 1 219 . 1 1 43 43 GLN HA H 1 4.027 0.01 . 1 . . . A 43 GLN HA . 18195 1 220 . 1 1 43 43 GLN HB2 H 1 2.254 0.01 . 2 . . . A 43 GLN HB2 . 18195 1 221 . 1 1 43 43 GLN HB3 H 1 2.146 0.01 . 2 . . . A 43 GLN HB3 . 18195 1 222 . 1 1 43 43 GLN HG2 H 1 2.589 0.01 . 2 . . . A 43 GLN HG2 . 18195 1 223 . 1 1 43 43 GLN HG3 H 1 2.478 0.01 . 2 . . . A 43 GLN HG3 . 18195 1 224 . 1 1 43 43 GLN C C 13 178.656 0.06 . 1 . . . A 43 GLN C . 18195 1 225 . 1 1 43 43 GLN CA C 13 59.289 0.25 . 1 . . . A 43 GLN CA . 18195 1 226 . 1 1 43 43 GLN CB C 13 28.094 0.25 . 1 . . . A 43 GLN CB . 18195 1 227 . 1 1 43 43 GLN N N 15 117.352 0.06 . 1 . . . A 43 GLN N . 18195 1 228 . 1 1 44 44 ILE H H 1 7.423 0.01 . 1 . . . A 44 ILE H . 18195 1 229 . 1 1 44 44 ILE HA H 1 3.787 0.01 . 1 . . . A 44 ILE HA . 18195 1 230 . 1 1 44 44 ILE HB H 1 1.877 0.01 . 1 . . . A 44 ILE HB . 18195 1 231 . 1 1 44 44 ILE HG12 H 1 1.705 0.01 . 2 . . . A 44 ILE HG12 . 18195 1 232 . 1 1 44 44 ILE HG13 H 1 1.229 0.01 . 2 . . . A 44 ILE HG13 . 18195 1 233 . 1 1 44 44 ILE HG21 H 1 1.086 0.01 . 1 . . . A 44 ILE HG21 . 18195 1 234 . 1 1 44 44 ILE HG22 H 1 1.086 0.01 . 1 . . . A 44 ILE HG22 . 18195 1 235 . 1 1 44 44 ILE HG23 H 1 1.086 0.01 . 1 . . . A 44 ILE HG23 . 18195 1 236 . 1 1 44 44 ILE HD11 H 1 0.955 0.01 . 1 . . . A 44 ILE HD11 . 18195 1 237 . 1 1 44 44 ILE HD12 H 1 0.955 0.01 . 1 . . . A 44 ILE HD12 . 18195 1 238 . 1 1 44 44 ILE HD13 H 1 0.955 0.01 . 1 . . . A 44 ILE HD13 . 18195 1 239 . 1 1 44 44 ILE C C 13 178.168 0.06 . 1 . . . A 44 ILE C . 18195 1 240 . 1 1 44 44 ILE CA C 13 64.302 0.25 . 1 . . . A 44 ILE CA . 18195 1 241 . 1 1 44 44 ILE CB C 13 38.436 0.25 . 1 . . . A 44 ILE CB . 18195 1 242 . 1 1 44 44 ILE N N 15 118.482 0.06 . 1 . . . A 44 ILE N . 18195 1 243 . 1 1 45 45 HIS H H 1 8.239 0.01 . 1 . . . A 45 HIS H . 18195 1 244 . 1 1 45 45 HIS HA H 1 4.197 0.01 . 1 . . . A 45 HIS HA . 18195 1 245 . 1 1 45 45 HIS HB2 H 1 3.566 0.01 . 2 . . . A 45 HIS HB2 . 18195 1 246 . 1 1 45 45 HIS HB3 H 1 3.216 0.01 . 2 . . . A 45 HIS HB3 . 18195 1 247 . 1 1 45 45 HIS C C 13 178.567 0.06 . 1 . . . A 45 HIS C . 18195 1 248 . 1 1 45 45 HIS CA C 13 60.199 0.25 . 1 . . . A 45 HIS CA . 18195 1 249 . 1 1 45 45 HIS CB C 13 28.189 0.25 . 1 . . . A 45 HIS CB . 18195 1 250 . 1 1 45 45 HIS N N 15 119.300 0.06 . 1 . . . A 45 HIS N . 18195 1 251 . 1 1 46 46 VAL H H 1 9.050 0.01 . 1 . . . A 46 VAL H . 18195 1 252 . 1 1 46 46 VAL HA H 1 3.715 0.01 . 1 . . . A 46 VAL HA . 18195 1 253 . 1 1 46 46 VAL HB H 1 2.273 0.01 . 1 . . . A 46 VAL HB . 18195 1 254 . 1 1 46 46 VAL HG11 H 1 1.390 0.01 . 2 . . . A 46 VAL HG11 . 18195 1 255 . 1 1 46 46 VAL HG12 H 1 1.390 0.01 . 2 . . . A 46 VAL HG12 . 18195 1 256 . 1 1 46 46 VAL HG13 H 1 1.390 0.01 . 2 . . . A 46 VAL HG13 . 18195 1 257 . 1 1 46 46 VAL HG21 H 1 1.199 0.01 . 2 . . . A 46 VAL HG21 . 18195 1 258 . 1 1 46 46 VAL HG22 H 1 1.199 0.01 . 2 . . . A 46 VAL HG22 . 18195 1 259 . 1 1 46 46 VAL HG23 H 1 1.199 0.01 . 2 . . . A 46 VAL HG23 . 18195 1 260 . 1 1 46 46 VAL C C 13 177.814 0.06 . 1 . . . A 46 VAL C . 18195 1 261 . 1 1 46 46 VAL CA C 13 66.524 0.25 . 1 . . . A 46 VAL CA . 18195 1 262 . 1 1 46 46 VAL CB C 13 32.167 0.25 . 1 . . . A 46 VAL CB . 18195 1 263 . 1 1 46 46 VAL N N 15 116.775 0.06 . 1 . . . A 46 VAL N . 18195 1 264 . 1 1 47 47 MET H H 1 7.371 0.01 . 1 . . . A 47 MET H . 18195 1 265 . 1 1 47 47 MET HA H 1 4.173 0.01 . 1 . . . A 47 MET HA . 18195 1 266 . 1 1 47 47 MET HG2 H 1 2.753 0.01 . 2 . . . A 47 MET HG2 . 18195 1 267 . 1 1 47 47 MET HG3 H 1 2.671 0.01 . 2 . . . A 47 MET HG3 . 18195 1 268 . 1 1 47 47 MET C C 13 176.758 0.06 . 1 . . . A 47 MET C . 18195 1 269 . 1 1 47 47 MET CA C 13 58.225 0.25 . 1 . . . A 47 MET CA . 18195 1 270 . 1 1 47 47 MET CB C 13 32.404 0.25 . 1 . . . A 47 MET CB . 18195 1 271 . 1 1 47 47 MET N N 15 117.452 0.06 . 1 . . . A 47 MET N . 18195 1 272 . 1 1 48 48 ASP H H 1 6.887 0.01 . 1 . . . A 48 ASP H . 18195 1 273 . 1 1 48 48 ASP HA H 1 4.813 0.01 . 1 . . . A 48 ASP HA . 18195 1 274 . 1 1 48 48 ASP HB2 H 1 2.715 0.01 . 2 . . . A 48 ASP HB2 . 18195 1 275 . 1 1 48 48 ASP HB3 H 1 2.408 0.01 . 2 . . . A 48 ASP HB3 . 18195 1 276 . 1 1 48 48 ASP C C 13 174.927 0.06 . 1 . . . A 48 ASP C . 18195 1 277 . 1 1 48 48 ASP CA C 13 54.080 0.25 . 1 . . . A 48 ASP CA . 18195 1 278 . 1 1 48 48 ASP CB C 13 42.564 0.25 . 1 . . . A 48 ASP CB . 18195 1 279 . 1 1 48 48 ASP N N 15 115.879 0.06 . 1 . . . A 48 ASP N . 18195 1 280 . 1 1 49 49 CYS H H 1 7.381 0.01 . 1 . . . A 49 CYS H . 18195 1 281 . 1 1 49 49 CYS HB2 H 1 2.614 0.01 . 2 . . . A 49 CYS HB2 . 18195 1 282 . 1 1 49 49 CYS HB3 H 1 2.201 0.01 . 2 . . . A 49 CYS HB3 . 18195 1 283 . 1 1 49 49 CYS C C 13 175.518 0.06 . 1 . . . A 49 CYS C . 18195 1 284 . 1 1 49 49 CYS CA C 13 61.381 0.25 . 1 . . . A 49 CYS CA . 18195 1 285 . 1 1 49 49 CYS CB C 13 29.062 0.25 . 1 . . . A 49 CYS CB . 18195 1 286 . 1 1 49 49 CYS N N 15 124.146 0.06 . 1 . . . A 49 CYS N . 18195 1 287 . 1 1 50 50 ILE H H 1 8.102 0.01 . 1 . . . A 50 ILE H . 18195 1 288 . 1 1 50 50 ILE HA H 1 4.306 0.01 . 1 . . . A 50 ILE HA . 18195 1 289 . 1 1 50 50 ILE HB H 1 1.974 0.01 . 1 . . . A 50 ILE HB . 18195 1 290 . 1 1 50 50 ILE HG12 H 1 1.428 0.01 . 2 . . . A 50 ILE HG12 . 18195 1 291 . 1 1 50 50 ILE HG13 H 1 1.127 0.01 . 2 . . . A 50 ILE HG13 . 18195 1 292 . 1 1 50 50 ILE HG21 H 1 1.001 0.01 . 1 . . . A 50 ILE HG21 . 18195 1 293 . 1 1 50 50 ILE HG22 H 1 1.001 0.01 . 1 . . . A 50 ILE HG22 . 18195 1 294 . 1 1 50 50 ILE HG23 H 1 1.001 0.01 . 1 . . . A 50 ILE HG23 . 18195 1 295 . 1 1 50 50 ILE HD11 H 1 0.880 0.01 . 1 . . . A 50 ILE HD11 . 18195 1 296 . 1 1 50 50 ILE HD12 H 1 0.880 0.01 . 1 . . . A 50 ILE HD12 . 18195 1 297 . 1 1 50 50 ILE HD13 H 1 0.880 0.01 . 1 . . . A 50 ILE HD13 . 18195 1 298 . 1 1 50 50 ILE C C 13 175.110 0.06 . 1 . . . A 50 ILE C . 18195 1 299 . 1 1 50 50 ILE CA C 13 61.307 0.25 . 1 . . . A 50 ILE CA . 18195 1 300 . 1 1 50 50 ILE CB C 13 39.015 0.25 . 1 . . . A 50 ILE CB . 18195 1 301 . 1 1 50 50 ILE N N 15 124.784 0.06 . 1 . . . A 50 ILE N . 18195 1 302 . 1 1 51 51 ILE H H 1 7.543 0.01 . 1 . . . A 51 ILE H . 18195 1 303 . 1 1 51 51 ILE CA C 13 62.547 0.25 . 1 . . . A 51 ILE CA . 18195 1 304 . 1 1 51 51 ILE CB C 13 39.162 0.25 . 1 . . . A 51 ILE CB . 18195 1 305 . 1 1 51 51 ILE N N 15 129.084 0.06 . 1 . . . A 51 ILE N . 18195 1 stop_ save_