################################### # 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 17964 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $HIV-1_Protease_CRF01_AE_sample_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCA(CO)NH' . . . 17964 1 2 '3D HNCA' . . . 17964 1 3 '3D HNCACB' . . . 17964 1 4 '3D HN(CO)CA' . . . 17964 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 62.28 0.2 . 1 . . . . 1 PRO CA . 17964 1 2 . 1 1 1 1 PRO CB C 13 33.206 0.2 . 1 . . . . 1 PRO CB . 17964 1 3 . 1 1 2 2 GLN H H 1 8.558 0.01 . 1 . . . . 2 GLN H . 17964 1 4 . 1 1 2 2 GLN CA C 13 55.488 0.2 . 1 . . . . 2 GLN CA . 17964 1 5 . 1 1 2 2 GLN CB C 13 31.18 0.2 . 1 . . . . 2 GLN CB . 17964 1 6 . 1 1 2 2 GLN N N 15 120.658 0.2 . 1 . . . . 2 GLN N . 17964 1 7 . 1 1 3 3 ILE H H 1 9.453 0.01 . 1 . . . . 3 ILE H . 17964 1 8 . 1 1 3 3 ILE CA C 13 60.366 0.2 . 1 . . . . 3 ILE CA . 17964 1 9 . 1 1 3 3 ILE CB C 13 39.298 0.2 . 1 . . . . 3 ILE CB . 17964 1 10 . 1 1 3 3 ILE N N 15 127.813 0.2 . 1 . . . . 3 ILE N . 17964 1 11 . 1 1 4 4 THR H H 1 8.417 0.01 . 1 . . . . 4 THR H . 17964 1 12 . 1 1 4 4 THR CA C 13 60.904 0.2 . 1 . . . . 4 THR CA . 17964 1 13 . 1 1 4 4 THR CB C 13 70.516 0.2 . 1 . . . . 4 THR CB . 17964 1 14 . 1 1 4 4 THR N N 15 116.011 0.2 . 1 . . . . 4 THR N . 17964 1 15 . 1 1 6 6 TRP H H 1 7.345 0.01 . 1 . . . . 6 TRP H . 17964 1 16 . 1 1 6 6 TRP CA C 13 59.165 0.2 . 1 . . . . 6 TRP CA . 17964 1 17 . 1 1 6 6 TRP CB C 13 28.906 0.2 . 1 . . . . 6 TRP CB . 17964 1 18 . 1 1 6 6 TRP N N 15 120.665 0.2 . 1 . . . . 6 TRP N . 17964 1 19 . 1 1 7 7 LYS H H 1 7.546 0.01 . 1 . . . . 7 LYS H . 17964 1 20 . 1 1 7 7 LYS CA C 13 53.635 0.2 . 1 . . . . 7 LYS CA . 17964 1 21 . 1 1 7 7 LYS CB C 13 35.054 0.2 . 1 . . . . 7 LYS CB . 17964 1 22 . 1 1 7 7 LYS N N 15 115.425 0.2 . 1 . . . . 7 LYS N . 17964 1 23 . 1 1 8 8 ARG H H 1 8.785 0.01 . 1 . . . . 8 ARG H . 17964 1 24 . 1 1 8 8 ARG CA C 13 55.974 0.2 . 1 . . . . 8 ARG CA . 17964 1 25 . 1 1 8 8 ARG CB C 13 29.821 0.2 . 1 . . . . 8 ARG CB . 17964 1 26 . 1 1 8 8 ARG N N 15 121.098 0.2 . 1 . . . . 8 ARG N . 17964 1 27 . 1 1 9 9 PRO CA C 13 62.466 0.2 . 1 . . . . 9 PRO CA . 17964 1 28 . 1 1 10 10 LEU H H 1 7.936 0.01 . 1 . . . . 10 LEU H . 17964 1 29 . 1 1 10 10 LEU CA C 13 53.659 0.2 . 1 . . . . 10 LEU CA . 17964 1 30 . 1 1 10 10 LEU CB C 13 43.604 0.2 . 1 . . . . 10 LEU CB . 17964 1 31 . 1 1 10 10 LEU N N 15 127.797 0.2 . 1 . . . . 10 LEU N . 17964 1 32 . 1 1 11 11 VAL H H 1 9.143 0.01 . 1 . . . . 11 VAL H . 17964 1 33 . 1 1 11 11 VAL CA C 13 59.093 0.2 . 1 . . . . 11 VAL CA . 17964 1 34 . 1 1 11 11 VAL CB C 13 36.039 0.2 . 1 . . . . 11 VAL CB . 17964 1 35 . 1 1 11 11 VAL N N 15 117.392 0.2 . 1 . . . . 11 VAL N . 17964 1 36 . 1 1 12 12 THR H H 1 8.459 0.01 . 1 . . . . 12 THR H . 17964 1 37 . 1 1 12 12 THR CA C 13 63.013 0.2 . 1 . . . . 12 THR CA . 17964 1 38 . 1 1 12 12 THR CB C 13 69.192 0.2 . 1 . . . . 12 THR CB . 17964 1 39 . 1 1 12 12 THR N N 15 117.537 0.2 . 1 . . . . 12 THR N . 17964 1 40 . 1 1 13 13 VAL H H 1 9.437 0.01 . 1 . . . . 13 VAL H . 17964 1 41 . 1 1 13 13 VAL CA C 13 58.874 0.2 . 1 . . . . 13 VAL CA . 17964 1 42 . 1 1 13 13 VAL CB C 13 34.535 0.2 . 1 . . . . 13 VAL CB . 17964 1 43 . 1 1 13 13 VAL N N 15 124.427 0.2 . 1 . . . . 13 VAL N . 17964 1 44 . 1 1 14 14 LYS H H 1 8.645 0.01 . 1 . . . . 14 LYS H . 17964 1 45 . 1 1 14 14 LYS CA C 13 55.006 0.2 . 1 . . . . 14 LYS CA . 17964 1 46 . 1 1 14 14 LYS CB C 13 34.745 0.2 . 1 . . . . 14 LYS CB . 17964 1 47 . 1 1 14 14 LYS N N 15 123.927 0.2 . 1 . . . . 14 LYS N . 17964 1 48 . 1 1 15 15 ILE H H 1 9.073 0.01 . 1 . . . . 15 ILE H . 17964 1 49 . 1 1 15 15 ILE CA C 13 59.663 0.2 . 1 . . . . 15 ILE CA . 17964 1 50 . 1 1 15 15 ILE CB C 13 39.497 0.2 . 1 . . . . 15 ILE CB . 17964 1 51 . 1 1 15 15 ILE N N 15 125.071 0.2 . 1 . . . . 15 ILE N . 17964 1 52 . 1 1 16 16 GLY H H 1 9.55 0.01 . 1 . . . . 16 GLY H . 17964 1 53 . 1 1 16 16 GLY CA C 13 47.379 0.2 . 1 . . . . 16 GLY CA . 17964 1 54 . 1 1 16 16 GLY N N 15 117.532 0.2 . 1 . . . . 16 GLY N . 17964 1 55 . 1 1 17 17 GLY H H 1 8.899 0.01 . 1 . . . . 17 GLY H . 17964 1 56 . 1 1 17 17 GLY CA C 13 45.209 0.2 . 1 . . . . 17 GLY CA . 17964 1 57 . 1 1 17 17 GLY N N 15 105.992 0.2 . 1 . . . . 17 GLY N . 17964 1 58 . 1 1 18 18 GLN H H 1 8.032 0.01 . 1 . . . . 18 GLN H . 17964 1 59 . 1 1 18 18 GLN CA C 13 54.323 0.2 . 1 . . . . 18 GLN CA . 17964 1 60 . 1 1 18 18 GLN CB C 13 31.552 0.2 . 1 . . . . 18 GLN CB . 17964 1 61 . 1 1 18 18 GLN N N 15 119.836 0.2 . 1 . . . . 18 GLN N . 17964 1 62 . 1 1 19 19 LEU H H 1 8.558 0.01 . 1 . . . . 19 LEU H . 17964 1 63 . 1 1 19 19 LEU CA C 13 54.494 0.2 . 1 . . . . 19 LEU CA . 17964 1 64 . 1 1 19 19 LEU CB C 13 42.642 0.2 . 1 . . . . 19 LEU CB . 17964 1 65 . 1 1 19 19 LEU N N 15 122.881 0.2 . 1 . . . . 19 LEU N . 17964 1 66 . 1 1 20 20 LYS H H 1 9.111 0.01 . 1 . . . . 20 LYS H . 17964 1 67 . 1 1 20 20 LYS CA C 13 52.971 0.2 . 1 . . . . 20 LYS CA . 17964 1 68 . 1 1 20 20 LYS CB C 13 36.913 0.2 . 1 . . . . 20 LYS CB . 17964 1 69 . 1 1 20 20 LYS N N 15 122.871 0.2 . 1 . . . . 20 LYS N . 17964 1 70 . 1 1 21 21 GLU H H 1 8.807 0.01 . 1 . . . . 21 GLU H . 17964 1 71 . 1 1 21 21 GLU CA C 13 55.519 0.2 . 1 . . . . 21 GLU CA . 17964 1 72 . 1 1 21 21 GLU CB C 13 31.565 0.2 . 1 . . . . 21 GLU CB . 17964 1 73 . 1 1 21 21 GLU N N 15 121.589 0.2 . 1 . . . . 21 GLU N . 17964 1 74 . 1 1 22 22 ALA H H 1 9.375 0.01 . 1 . . . . 22 ALA H . 17964 1 75 . 1 1 22 22 ALA CA C 13 51.202 0.2 . 1 . . . . 22 ALA CA . 17964 1 76 . 1 1 22 22 ALA CB C 13 24.172 0.2 . 1 . . . . 22 ALA CB . 17964 1 77 . 1 1 22 22 ALA N N 15 126.519 0.2 . 1 . . . . 22 ALA N . 17964 1 78 . 1 1 23 23 LEU H H 1 8.93 0.01 . 1 . . . . 23 LEU H . 17964 1 79 . 1 1 23 23 LEU CA C 13 53.741 0.2 . 1 . . . . 23 LEU CA . 17964 1 80 . 1 1 23 23 LEU CB C 13 45.321 0.2 . 1 . . . . 23 LEU CB . 17964 1 81 . 1 1 23 23 LEU N N 15 122.082 0.2 . 1 . . . . 23 LEU N . 17964 1 82 . 1 1 24 24 LEU CA C 13 55.327 0.2 . 1 . . . . 24 LEU CA . 17964 1 83 . 1 1 25 25 ASN H H 1 8.862 0.01 . 1 . . . . 25 ASN H . 17964 1 84 . 1 1 25 25 ASN CA C 13 51.731 0.2 . 1 . . . . 25 ASN CA . 17964 1 85 . 1 1 25 25 ASN CB C 13 41.1 0.2 . 1 . . . . 25 ASN CB . 17964 1 86 . 1 1 25 25 ASN N N 15 126.06 0.2 . 1 . . . . 25 ASN N . 17964 1 87 . 1 1 26 26 THR H H 1 8.303 0.01 . 1 . . . . 26 THR H . 17964 1 88 . 1 1 26 26 THR CB C 13 69.06 0.2 . 1 . . . . 26 THR CB . 17964 1 89 . 1 1 26 26 THR N N 15 110.995 0.2 . 1 . . . . 26 THR N . 17964 1 90 . 1 1 27 27 GLY H H 1 8.308 0.01 . 1 . . . . 27 GLY H . 17964 1 91 . 1 1 27 27 GLY CA C 13 45.248 0.2 . 1 . . . . 27 GLY CA . 17964 1 92 . 1 1 27 27 GLY N N 15 106.562 0.2 . 1 . . . . 27 GLY N . 17964 1 93 . 1 1 28 28 ALA H H 1 7.138 0.01 . 1 . . . . 28 ALA H . 17964 1 94 . 1 1 28 28 ALA CA C 13 49.991 0.2 . 1 . . . . 28 ALA CA . 17964 1 95 . 1 1 28 28 ALA CB C 13 21.229 0.2 . 1 . . . . 28 ALA CB . 17964 1 96 . 1 1 28 28 ALA N N 15 124.308 0.2 . 1 . . . . 28 ALA N . 17964 1 97 . 1 1 29 29 ASP H H 1 8.905 0.01 . 1 . . . . 29 ASP H . 17964 1 98 . 1 1 29 29 ASP CA C 13 57.314 0.2 . 1 . . . . 29 ASP CA . 17964 1 99 . 1 1 29 29 ASP CB C 13 41.297 0.2 . 1 . . . . 29 ASP CB . 17964 1 100 . 1 1 29 29 ASP N N 15 122.999 0.2 . 1 . . . . 29 ASP N . 17964 1 101 . 1 1 30 30 ASP H H 1 7.491 0.01 . 1 . . . . 30 ASP H . 17964 1 102 . 1 1 30 30 ASP CA C 13 53.474 0.2 . 1 . . . . 30 ASP CA . 17964 1 103 . 1 1 30 30 ASP CB C 13 44.275 0.2 . 1 . . . . 30 ASP CB . 17964 1 104 . 1 1 30 30 ASP N N 15 115.85 0.2 . 1 . . . . 30 ASP N . 17964 1 105 . 1 1 31 31 THR H H 1 8.792 0.01 . 1 . . . . 31 THR H . 17964 1 106 . 1 1 31 31 THR CA C 13 63.076 0.2 . 1 . . . . 31 THR CA . 17964 1 107 . 1 1 31 31 THR CB C 13 71.06 0.2 . 1 . . . . 31 THR CB . 17964 1 108 . 1 1 31 31 THR N N 15 119.506 0.2 . 1 . . . . 31 THR N . 17964 1 109 . 1 1 32 32 VAL H H 1 8.645 0.01 . 1 . . . . 32 VAL H . 17964 1 110 . 1 1 32 32 VAL CA C 13 59.795 0.2 . 1 . . . . 32 VAL CA . 17964 1 111 . 1 1 32 32 VAL CB C 13 34.527 0.2 . 1 . . . . 32 VAL CB . 17964 1 112 . 1 1 32 32 VAL N N 15 127.735 0.2 . 1 . . . . 32 VAL N . 17964 1 113 . 1 1 33 33 ILE H H 1 9.018 0.01 . 1 . . . . 33 ILE H . 17964 1 114 . 1 1 33 33 ILE CA C 13 57.626 0.2 . 1 . . . . 33 ILE CA . 17964 1 115 . 1 1 33 33 ILE CB C 13 40.611 0.2 . 1 . . . . 33 ILE CB . 17964 1 116 . 1 1 33 33 ILE N N 15 126.665 0.2 . 1 . . . . 33 ILE N . 17964 1 117 . 1 1 34 34 GLU H H 1 8.101 0.01 . 1 . . . . 34 GLU H . 17964 1 118 . 1 1 34 34 GLU CA C 13 55.351 0.2 . 1 . . . . 34 GLU CA . 17964 1 119 . 1 1 34 34 GLU CB C 13 31.307 0.2 . 1 . . . . 34 GLU CB . 17964 1 120 . 1 1 34 34 GLU N N 15 123.288 0.2 . 1 . . . . 34 GLU N . 17964 1 121 . 1 1 35 35 ASP H H 1 8.53 0.01 . 1 . . . . 35 ASP H . 17964 1 122 . 1 1 35 35 ASP CA C 13 55.371 0.2 . 1 . . . . 35 ASP CA . 17964 1 123 . 1 1 35 35 ASP CB C 13 39.801 0.2 . 1 . . . . 35 ASP CB . 17964 1 124 . 1 1 35 35 ASP N N 15 118.213 0.2 . 1 . . . . 35 ASP N . 17964 1 125 . 1 1 36 36 ILE H H 1 6.935 0.01 . 1 . . . . 36 ILE H . 17964 1 126 . 1 1 36 36 ILE CA C 13 59.134 0.2 . 1 . . . . 36 ILE CA . 17964 1 127 . 1 1 36 36 ILE CB C 13 41.567 0.2 . 1 . . . . 36 ILE CB . 17964 1 128 . 1 1 36 36 ILE N N 15 116.738 0.2 . 1 . . . . 36 ILE N . 17964 1 129 . 1 1 37 37 ASN H H 1 8.497 0.01 . 1 . . . . 37 ASN H . 17964 1 130 . 1 1 37 37 ASN CA C 13 52.095 0.2 . 1 . . . . 37 ASN CA . 17964 1 131 . 1 1 37 37 ASN CB C 13 38.633 0.2 . 1 . . . . 37 ASN CB . 17964 1 132 . 1 1 37 37 ASN N N 15 123.795 0.2 . 1 . . . . 37 ASN N . 17964 1 133 . 1 1 38 38 LEU H H 1 7.981 0.01 . 1 . . . . 38 LEU H . 17964 1 134 . 1 1 38 38 LEU CA C 13 51.635 0.2 . 1 . . . . 38 LEU CA . 17964 1 135 . 1 1 38 38 LEU N N 15 125.225 0.2 . 1 . . . . 38 LEU N . 17964 1 136 . 1 1 39 39 PRO CA C 13 62.603 0.2 . 1 . . . . 39 PRO CA . 17964 1 137 . 1 1 39 39 PRO CB C 13 32.597 0.2 . 1 . . . . 39 PRO CB . 17964 1 138 . 1 1 40 40 GLY H H 1 8.565 0.01 . 1 . . . . 40 GLY H . 17964 1 139 . 1 1 40 40 GLY CA C 13 44.744 0.2 . 1 . . . . 40 GLY CA . 17964 1 140 . 1 1 40 40 GLY N N 15 105.696 0.2 . 1 . . . . 40 GLY N . 17964 1 141 . 1 1 41 41 LYS H H 1 8.45 0.01 . 1 . . . . 41 LYS H . 17964 1 142 . 1 1 41 41 LYS CA C 13 56.704 0.2 . 1 . . . . 41 LYS CA . 17964 1 143 . 1 1 41 41 LYS CB C 13 33.488 0.2 . 1 . . . . 41 LYS CB . 17964 1 144 . 1 1 41 41 LYS N N 15 119.342 0.2 . 1 . . . . 41 LYS N . 17964 1 145 . 1 1 42 42 TRP H H 1 7.397 0.01 . 1 . . . . 42 TRP H . 17964 1 146 . 1 1 42 42 TRP CA C 13 54.207 0.2 . 1 . . . . 42 TRP CA . 17964 1 147 . 1 1 42 42 TRP CB C 13 30.852 0.2 . 1 . . . . 42 TRP CB . 17964 1 148 . 1 1 42 42 TRP N N 15 117.767 0.2 . 1 . . . . 42 TRP N . 17964 1 149 . 1 1 43 43 LYS H H 1 8.392 0.01 . 1 . . . . 43 LYS H . 17964 1 150 . 1 1 43 43 LYS CA C 13 53.08 0.2 . 1 . . . . 43 LYS CA . 17964 1 151 . 1 1 43 43 LYS CB C 13 34.914 0.2 . 1 . . . . 43 LYS CB . 17964 1 152 . 1 1 43 43 LYS N N 15 118.315 0.2 . 1 . . . . 43 LYS N . 17964 1 153 . 1 1 45 45 LYS CB C 13 36.902 0.2 . 1 . . . . 45 LYS CB . 17964 1 154 . 1 1 46 46 MET H H 1 8.477 0.01 . 1 . . . . 46 MET H . 17964 1 155 . 1 1 46 46 MET CA C 13 53.983 0.2 . 1 . . . . 46 MET CA . 17964 1 156 . 1 1 46 46 MET CB C 13 34.082 0.2 . 1 . . . . 46 MET CB . 17964 1 157 . 1 1 46 46 MET N N 15 122.634 0.2 . 1 . . . . 46 MET N . 17964 1 158 . 1 1 47 47 ILE H H 1 9.019 0.01 . 1 . . . . 47 ILE H . 17964 1 159 . 1 1 47 47 ILE CA C 13 59.402 0.2 . 1 . . . . 47 ILE CA . 17964 1 160 . 1 1 47 47 ILE CB C 13 42.041 0.2 . 1 . . . . 47 ILE CB . 17964 1 161 . 1 1 47 47 ILE N N 15 118.332 0.2 . 1 . . . . 47 ILE N . 17964 1 162 . 1 1 48 48 GLY H H 1 8.708 0.01 . 1 . . . . 48 GLY H . 17964 1 163 . 1 1 48 48 GLY CA C 13 45.515 0.2 . 1 . . . . 48 GLY CA . 17964 1 164 . 1 1 48 48 GLY N N 15 109.858 0.2 . 1 . . . . 48 GLY N . 17964 1 165 . 1 1 49 49 GLY H H 1 7.707 0.01 . 1 . . . . 49 GLY H . 17964 1 166 . 1 1 49 49 GLY CA C 13 44.376 0.2 . 1 . . . . 49 GLY CA . 17964 1 167 . 1 1 49 49 GLY N N 15 111.528 0.2 . 1 . . . . 49 GLY N . 17964 1 168 . 1 1 50 50 ILE H H 1 8.542 0.01 . 1 . . . . 50 ILE H . 17964 1 169 . 1 1 50 50 ILE CA C 13 62.64 0.2 . 1 . . . . 50 ILE CA . 17964 1 170 . 1 1 50 50 ILE CB C 13 37.063 0.2 . 1 . . . . 50 ILE CB . 17964 1 171 . 1 1 50 50 ILE N N 15 122.314 0.2 . 1 . . . . 50 ILE N . 17964 1 172 . 1 1 51 51 GLY H H 1 8.554 0.01 . 1 . . . . 51 GLY H . 17964 1 173 . 1 1 51 51 GLY N N 15 112.694 0.2 . 1 . . . . 51 GLY N . 17964 1 174 . 1 1 52 52 GLY H H 1 7.427 0.01 . 1 . . . . 52 GLY H . 17964 1 175 . 1 1 52 52 GLY CA C 13 44.635 0.2 . 1 . . . . 52 GLY CA . 17964 1 176 . 1 1 52 52 GLY N N 15 107.731 0.2 . 1 . . . . 52 GLY N . 17964 1 177 . 1 1 53 53 PHE H H 1 8.569 0.01 . 1 . . . . 53 PHE H . 17964 1 178 . 1 1 53 53 PHE CA C 13 58.139 0.2 . 1 . . . . 53 PHE CA . 17964 1 179 . 1 1 53 53 PHE CB C 13 41.13 0.2 . 1 . . . . 53 PHE CB . 17964 1 180 . 1 1 53 53 PHE N N 15 119.814 0.2 . 1 . . . . 53 PHE N . 17964 1 181 . 1 1 54 54 ILE H H 1 9.311 0.01 . 1 . . . . 54 ILE H . 17964 1 182 . 1 1 54 54 ILE CA C 13 59.828 0.2 . 1 . . . . 54 ILE CA . 17964 1 183 . 1 1 54 54 ILE CB C 13 41.510 0.2 . 1 . . . . 54 ILE CB . 17964 1 184 . 1 1 54 54 ILE N N 15 120.857 0.2 . 1 . . . . 54 ILE N . 17964 1 185 . 1 1 55 55 LYS H H 1 8.474 0.01 . 1 . . . . 55 LYS H . 17964 1 186 . 1 1 55 55 LYS CA C 13 56.613 0.2 . 1 . . . . 55 LYS CA . 17964 1 187 . 1 1 55 55 LYS CB C 13 33.034 0.2 . 1 . . . . 55 LYS CB . 17964 1 188 . 1 1 55 55 LYS N N 15 125.339 0.2 . 1 . . . . 55 LYS N . 17964 1 189 . 1 1 56 56 VAL H H 1 9.078 0.01 . 1 . . . . 56 VAL H . 17964 1 190 . 1 1 56 56 VAL CA C 13 58.777 0.2 . 1 . . . . 56 VAL CA . 17964 1 191 . 1 1 56 56 VAL CB C 13 34.956 0.2 . 1 . . . . 56 VAL CB . 17964 1 192 . 1 1 56 56 VAL N N 15 117.414 0.2 . 1 . . . . 56 VAL N . 17964 1 193 . 1 1 57 57 ARG H H 1 8.656 0.01 . 1 . . . . 57 ARG H . 17964 1 194 . 1 1 57 57 ARG CA C 13 55.519 0.2 . 1 . . . . 57 ARG CA . 17964 1 195 . 1 1 57 57 ARG CB C 13 33.55 0.2 . 1 . . . . 57 ARG CB . 17964 1 196 . 1 1 57 57 ARG N N 15 118.775 0.2 . 1 . . . . 57 ARG N . 17964 1 197 . 1 1 58 58 GLN H H 1 9.692 0.01 . 1 . . . . 58 GLN H . 17964 1 198 . 1 1 58 58 GLN CA C 13 55.939 0.2 . 1 . . . . 58 GLN CA . 17964 1 199 . 1 1 58 58 GLN CB C 13 29.584 0.2 . 1 . . . . 58 GLN CB . 17964 1 200 . 1 1 58 58 GLN N N 15 123.256 0.2 . 1 . . . . 58 GLN N . 17964 1 201 . 1 1 59 59 TYR H H 1 9.158 0.01 . 1 . . . . 59 TYR H . 17964 1 202 . 1 1 59 59 TYR CA C 13 57.633 0.2 . 1 . . . . 59 TYR CA . 17964 1 203 . 1 1 59 59 TYR CB C 13 40.697 0.2 . 1 . . . . 59 TYR CB . 17964 1 204 . 1 1 59 59 TYR N N 15 129.443 0.2 . 1 . . . . 59 TYR N . 17964 1 205 . 1 1 60 60 ASP H H 1 8.855 0.01 . 1 . . . . 60 ASP H . 17964 1 206 . 1 1 60 60 ASP CA C 13 53.693 0.2 . 1 . . . . 60 ASP CA . 17964 1 207 . 1 1 60 60 ASP CB C 13 43.518 0.2 . 1 . . . . 60 ASP CB . 17964 1 208 . 1 1 60 60 ASP N N 15 121.217 0.2 . 1 . . . . 60 ASP N . 17964 1 209 . 1 1 61 61 GLN H H 1 8.969 0.01 . 1 . . . . 61 GLN H . 17964 1 210 . 1 1 61 61 GLN CA C 13 56.849 0.2 . 1 . . . . 61 GLN CA . 17964 1 211 . 1 1 61 61 GLN CB C 13 26.665 0.2 . 1 . . . . 61 GLN CB . 17964 1 212 . 1 1 61 61 GLN N N 15 114.21 0.2 . 1 . . . . 61 GLN N . 17964 1 213 . 1 1 62 62 ILE H H 1 8.796 0.01 . 1 . . . . 62 ILE H . 17964 1 214 . 1 1 62 62 ILE CA C 13 57.54 0.2 . 1 . . . . 62 ILE CA . 17964 1 215 . 1 1 62 62 ILE CB C 13 36.707 0.2 . 1 . . . . 62 ILE CB . 17964 1 216 . 1 1 62 62 ILE N N 15 121.269 0.2 . 1 . . . . 62 ILE N . 17964 1 217 . 1 1 63 63 ILE H H 1 8.144 0.01 . 1 . . . . 63 ILE H . 17964 1 218 . 1 1 63 63 ILE CA C 13 60.96 0.2 . 1 . . . . 63 ILE CA . 17964 1 219 . 1 1 63 63 ILE CB C 13 38.941 0.2 . 1 . . . . 63 ILE CB . 17964 1 220 . 1 1 63 63 ILE N N 15 125.38 0.2 . 1 . . . . 63 ILE N . 17964 1 221 . 1 1 64 64 ILE H H 1 9.237 0.01 . 1 . . . . 64 ILE H . 17964 1 222 . 1 1 64 64 ILE CA C 13 59.059 0.2 . 1 . . . . 64 ILE CA . 17964 1 223 . 1 1 64 64 ILE CB C 13 41.124 0.2 . 1 . . . . 64 ILE CB . 17964 1 224 . 1 1 64 64 ILE N N 15 125.248 0.2 . 1 . . . . 64 ILE N . 17964 1 225 . 1 1 65 65 GLU H H 1 8.483 0.01 . 1 . . . . 65 GLU H . 17964 1 226 . 1 1 65 65 GLU CA C 13 54.578 0.2 . 1 . . . . 65 GLU CA . 17964 1 227 . 1 1 65 65 GLU CB C 13 32.968 0.2 . 1 . . . . 65 GLU CB . 17964 1 228 . 1 1 65 65 GLU N N 15 121.87 0.2 . 1 . . . . 65 GLU N . 17964 1 229 . 1 1 66 66 ILE H H 1 9.083 0.01 . 1 . . . . 66 ILE H . 17964 1 230 . 1 1 66 66 ILE CA C 13 60.887 0.2 . 1 . . . . 66 ILE CA . 17964 1 231 . 1 1 66 66 ILE CB C 13 40.417 0.2 . 1 . . . . 66 ILE CB . 17964 1 232 . 1 1 66 66 ILE N N 15 125.891 0.2 . 1 . . . . 66 ILE N . 17964 1 233 . 1 1 67 67 ALA H H 1 9.263 0.01 . 1 . . . . 67 ALA H . 17964 1 234 . 1 1 67 67 ALA CA C 13 53.153 0.2 . 1 . . . . 67 ALA CA . 17964 1 235 . 1 1 67 67 ALA CB C 13 17.389 0.2 . 1 . . . . 67 ALA CB . 17964 1 236 . 1 1 67 67 ALA N N 15 130.181 0.2 . 1 . . . . 67 ALA N . 17964 1 237 . 1 1 68 68 GLY H H 1 8.622 0.01 . 1 . . . . 68 GLY H . 17964 1 238 . 1 1 68 68 GLY CA C 13 45.439 0.2 . 1 . . . . 68 GLY CA . 17964 1 239 . 1 1 68 68 GLY N N 15 103.136 0.2 . 1 . . . . 68 GLY N . 17964 1 240 . 1 1 69 69 LYS H H 1 8.301 0.01 . 1 . . . . 69 LYS H . 17964 1 241 . 1 1 69 69 LYS CA C 13 55.161 0.2 . 1 . . . . 69 LYS CA . 17964 1 242 . 1 1 69 69 LYS CB C 13 33.818 0.2 . 1 . . . . 69 LYS CB . 17964 1 243 . 1 1 69 69 LYS N N 15 122.359 0.2 . 1 . . . . 69 LYS N . 17964 1 244 . 1 1 70 70 LYS H H 1 8.507 0.01 . 1 . . . . 70 LYS H . 17964 1 245 . 1 1 70 70 LYS CA C 13 56.149 0.2 . 1 . . . . 70 LYS CA . 17964 1 246 . 1 1 70 70 LYS CB C 13 34.547 0.2 . 1 . . . . 70 LYS CB . 17964 1 247 . 1 1 70 70 LYS N N 15 122.712 0.2 . 1 . . . . 70 LYS N . 17964 1 248 . 1 1 71 71 ALA H H 1 8.938 0.01 . 1 . . . . 71 ALA H . 17964 1 249 . 1 1 71 71 ALA CA C 13 50.792 0.2 . 1 . . . . 71 ALA CA . 17964 1 250 . 1 1 71 71 ALA CB C 13 23.85 0.2 . 1 . . . . 71 ALA CB . 17964 1 251 . 1 1 71 71 ALA N N 15 126.739 0.2 . 1 . . . . 71 ALA N . 17964 1 252 . 1 1 72 72 ILE H H 1 8.488 0.01 . 1 . . . . 72 ILE H . 17964 1 253 . 1 1 72 72 ILE CA C 13 59.203 0.2 . 1 . . . . 72 ILE CA . 17964 1 254 . 1 1 72 72 ILE CB C 13 40.784 0.2 . 1 . . . . 72 ILE CB . 17964 1 255 . 1 1 72 72 ILE N N 15 119.284 0.2 . 1 . . . . 72 ILE N . 17964 1 256 . 1 1 73 73 GLY H H 1 8.945 0.01 . 1 . . . . 73 GLY H . 17964 1 257 . 1 1 73 73 GLY CA C 13 46.264 0.2 . 1 . . . . 73 GLY CA . 17964 1 258 . 1 1 73 73 GLY N N 15 113.686 0.2 . 1 . . . . 73 GLY N . 17964 1 259 . 1 1 74 74 THR H H 1 8.757 0.01 . 1 . . . . 74 THR H . 17964 1 260 . 1 1 74 74 THR CA C 13 63.507 0.2 . 1 . . . . 74 THR CA . 17964 1 261 . 1 1 74 74 THR CB C 13 70.609 0.2 . 1 . . . . 74 THR CB . 17964 1 262 . 1 1 74 74 THR N N 15 118.791 0.2 . 1 . . . . 74 THR N . 17964 1 263 . 1 1 75 75 VAL H H 1 9.349 0.01 . 1 . . . . 75 VAL H . 17964 1 264 . 1 1 75 75 VAL CA C 13 61.901 0.2 . 1 . . . . 75 VAL CA . 17964 1 265 . 1 1 75 75 VAL CB C 13 35.981 0.2 . 1 . . . . 75 VAL CB . 17964 1 266 . 1 1 75 75 VAL N N 15 128.561 0.2 . 1 . . . . 75 VAL N . 17964 1 267 . 1 1 76 76 LEU H H 1 8.721 0.01 . 1 . . . . 76 LEU H . 17964 1 268 . 1 1 76 76 LEU CA C 13 52.662 0.2 . 1 . . . . 76 LEU CA . 17964 1 269 . 1 1 76 76 LEU CB C 13 41.149 0.2 . 1 . . . . 76 LEU CB . 17964 1 270 . 1 1 76 76 LEU N N 15 126.27 0.2 . 1 . . . . 76 LEU N . 17964 1 271 . 1 1 77 77 VAL H H 1 9.331 0.01 . 1 . . . . 77 VAL H . 17964 1 272 . 1 1 77 77 VAL CA C 13 60.251 0.2 . 1 . . . . 77 VAL CA . 17964 1 273 . 1 1 77 77 VAL CB C 13 34.741 0.2 . 1 . . . . 77 VAL CB . 17964 1 274 . 1 1 77 77 VAL N N 15 122.483 0.2 . 1 . . . . 77 VAL N . 17964 1 275 . 1 1 78 78 GLY H H 1 8.485 0.01 . 1 . . . . 78 GLY H . 17964 1 276 . 1 1 78 78 GLY CA C 13 45.328 0.2 . 1 . . . . 78 GLY CA . 17964 1 277 . 1 1 78 78 GLY N N 15 117.02 0.2 . 1 . . . . 78 GLY N . 17964 1 278 . 1 1 79 79 PRO CA C 13 63.262 0.2 . 1 . . . . 79 PRO CA . 17964 1 279 . 1 1 79 79 PRO CB C 13 30.558 0.2 . 1 . . . . 79 PRO CB . 17964 1 280 . 1 1 80 80 THR H H 1 8.202 0.01 . 1 . . . . 80 THR H . 17964 1 281 . 1 1 80 80 THR CA C 13 57.211 0.2 . 1 . . . . 80 THR CA . 17964 1 282 . 1 1 80 80 THR CB C 13 70.067 0.2 . 1 . . . . 80 THR CB . 17964 1 283 . 1 1 80 80 THR N N 15 119.006 0.2 . 1 . . . . 80 THR N . 17964 1 284 . 1 1 81 81 PRO CA C 13 64.568 0.2 . 1 . . . . 81 PRO CA . 17964 1 285 . 1 1 82 82 VAL H H 1 7.051 0.01 . 1 . . . . 82 VAL H . 17964 1 286 . 1 1 82 82 VAL CA C 13 59.979 0.2 . 1 . . . . 82 VAL CA . 17964 1 287 . 1 1 82 82 VAL CB C 13 35.453 0.2 . 1 . . . . 82 VAL CB . 17964 1 288 . 1 1 82 82 VAL N N 15 114.551 0.2 . 1 . . . . 82 VAL N . 17964 1 289 . 1 1 83 83 ASN H H 1 8.987 0.01 . 1 . . . . 83 ASN H . 17964 1 290 . 1 1 83 83 ASN CA C 13 53.971 0.2 . 1 . . . . 83 ASN CA . 17964 1 291 . 1 1 83 83 ASN CB C 13 37.914 0.2 . 1 . . . . 83 ASN CB . 17964 1 292 . 1 1 83 83 ASN N N 15 127.843 0.2 . 1 . . . . 83 ASN N . 17964 1 293 . 1 1 84 84 ILE H H 1 9.606 0.01 . 1 . . . . 84 ILE H . 17964 1 294 . 1 1 84 84 ILE CA C 13 60.345 0.2 . 1 . . . . 84 ILE CA . 17964 1 295 . 1 1 84 84 ILE CB C 13 42.806 0.2 . 1 . . . . 84 ILE CB . 17964 1 296 . 1 1 84 84 ILE N N 15 124.249 0.2 . 1 . . . . 84 ILE N . 17964 1 297 . 1 1 85 85 ILE H H 1 8.846 0.01 . 1 . . . . 85 ILE H . 17964 1 298 . 1 1 85 85 ILE CA C 13 58.693 0.2 . 1 . . . . 85 ILE CA . 17964 1 299 . 1 1 85 85 ILE CB C 13 35.169 0.2 . 1 . . . . 85 ILE CB . 17964 1 300 . 1 1 85 85 ILE N N 15 124.999 0.2 . 1 . . . . 85 ILE N . 17964 1 301 . 1 1 86 86 GLY H H 1 8.082 0.01 . 1 . . . . 86 GLY H . 17964 1 302 . 1 1 86 86 GLY CA C 13 43.285 0.2 . 1 . . . . 86 GLY CA . 17964 1 303 . 1 1 86 86 GLY N N 15 114.47 0.2 . 1 . . . . 86 GLY N . 17964 1 304 . 1 1 87 87 ARG H H 1 9.279 0.01 . 1 . . . . 87 ARG H . 17964 1 305 . 1 1 87 87 ARG CA C 13 61.291 0.2 . 1 . . . . 87 ARG CA . 17964 1 306 . 1 1 87 87 ARG CB C 13 30.425 0.2 . 1 . . . . 87 ARG CB . 17964 1 307 . 1 1 87 87 ARG N N 15 116.484 0.2 . 1 . . . . 87 ARG N . 17964 1 308 . 1 1 88 88 ASN H H 1 7.968 0.01 . 1 . . . . 88 ASN H . 17964 1 309 . 1 1 88 88 ASN CA C 13 57.197 0.2 . 1 . . . . 88 ASN CA . 17964 1 310 . 1 1 88 88 ASN CB C 13 36.504 0.2 . 1 . . . . 88 ASN CB . 17964 1 311 . 1 1 88 88 ASN N N 15 114.954 0.2 . 1 . . . . 88 ASN N . 17964 1 312 . 1 1 89 89 MET H H 1 7.013 0.01 . 1 . . . . 89 MET H . 17964 1 313 . 1 1 89 89 MET CA C 13 55.786 0.2 . 1 . . . . 89 MET CA . 17964 1 314 . 1 1 89 89 MET CB C 13 33.868 0.2 . 1 . . . . 89 MET CB . 17964 1 315 . 1 1 89 89 MET N N 15 116.574 0.2 . 1 . . . . 89 MET N . 17964 1 316 . 1 1 90 90 LEU H H 1 8.011 0.01 . 1 . . . . 90 LEU H . 17964 1 317 . 1 1 90 90 LEU CA C 13 57.646 0.2 . 1 . . . . 90 LEU CA . 17964 1 318 . 1 1 90 90 LEU CB C 13 41.624 0.2 . 1 . . . . 90 LEU CB . 17964 1 319 . 1 1 90 90 LEU N N 15 118.903 0.2 . 1 . . . . 90 LEU N . 17964 1 320 . 1 1 91 91 THR H H 1 8.113 0.01 . 1 . . . . 91 THR H . 17964 1 321 . 1 1 91 91 THR CA C 13 64.01 0.2 . 1 . . . . 91 THR CA . 17964 1 322 . 1 1 91 91 THR CB C 13 67.96 0.2 . 1 . . . . 91 THR CB . 17964 1 323 . 1 1 91 91 THR N N 15 107.979 0.2 . 1 . . . . 91 THR N . 17964 1 324 . 1 1 92 92 GLN H H 1 6.754 0.01 . 1 . . . . 92 GLN H . 17964 1 325 . 1 1 92 92 GLN CA C 13 57.686 0.2 . 1 . . . . 92 GLN CA . 17964 1 326 . 1 1 92 92 GLN CB C 13 29.548 0.2 . 1 . . . . 92 GLN CB . 17964 1 327 . 1 1 92 92 GLN N N 15 119.937 0.2 . 1 . . . . 92 GLN N . 17964 1 328 . 1 1 93 93 ILE H H 1 7.018 0.01 . 1 . . . . 93 ILE H . 17964 1 329 . 1 1 93 93 ILE CA C 13 60.941 0.2 . 1 . . . . 93 ILE CA . 17964 1 330 . 1 1 93 93 ILE CB C 13 37.775 0.2 . 1 . . . . 93 ILE CB . 17964 1 331 . 1 1 93 93 ILE N N 15 109.511 0.2 . 1 . . . . 93 ILE N . 17964 1 332 . 1 1 94 94 GLY H H 1 7.397 0.01 . 1 . . . . 94 GLY H . 17964 1 333 . 1 1 94 94 GLY CA C 13 46.026 0.2 . 1 . . . . 94 GLY CA . 17964 1 334 . 1 1 94 94 GLY N N 15 108.574 0.2 . 1 . . . . 94 GLY N . 17964 1 335 . 1 1 95 95 ALA H H 1 7.539 0.01 . 1 . . . . 95 ALA H . 17964 1 336 . 1 1 95 95 ALA CA C 13 51.613 0.2 . 1 . . . . 95 ALA CA . 17964 1 337 . 1 1 95 95 ALA CB C 13 19.641 0.2 . 1 . . . . 95 ALA CB . 17964 1 338 . 1 1 95 95 ALA N N 15 120.207 0.2 . 1 . . . . 95 ALA N . 17964 1 339 . 1 1 96 96 THR H H 1 9.04 0.01 . 1 . . . . 96 THR H . 17964 1 340 . 1 1 96 96 THR CB C 13 72.333 0.2 . 1 . . . . 96 THR CB . 17964 1 341 . 1 1 96 96 THR N N 15 109.488 0.2 . 1 . . . . 96 THR N . 17964 1 342 . 1 1 97 97 LEU H H 1 8.637 0.01 . 1 . . . . 97 LEU H . 17964 1 343 . 1 1 97 97 LEU CA C 13 53.491 0.2 . 1 . . . . 97 LEU CA . 17964 1 344 . 1 1 97 97 LEU CB C 13 45.794 0.2 . 1 . . . . 97 LEU CB . 17964 1 345 . 1 1 97 97 LEU N N 15 121.525 0.2 . 1 . . . . 97 LEU N . 17964 1 346 . 1 1 98 98 ASN H H 1 9.037 0.01 . 1 . . . . 98 ASN H . 17964 1 347 . 1 1 98 98 ASN CA C 13 53.077 0.2 . 1 . . . . 98 ASN CA . 17964 1 348 . 1 1 98 98 ASN CB C 13 41.606 0.2 . 1 . . . . 98 ASN CB . 17964 1 349 . 1 1 98 98 ASN N N 15 122.766 0.2 . 1 . . . . 98 ASN N . 17964 1 350 . 1 1 99 99 PHE H H 1 8.114 0.01 . 1 . . . . 99 PHE H . 17964 1 351 . 1 1 99 99 PHE CB C 13 38.18 0.2 . 1 . . . . 99 PHE CB . 17964 1 352 . 1 1 99 99 PHE N N 15 122.086 0.2 . 1 . . . . 99 PHE N . 17964 1 stop_ save_