################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52002 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name bb _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.015 _Assigned_chem_shift_list.Chem_shift_13C_err 0.15 _Assigned_chem_shift_list.Chem_shift_15N_err 0.15 _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 ; The generic precision in measuring standard protein 3D experiments: 0.01-0.02 ppm for 1H and 0.1-0.2 ppm for 13C and 15N. ; _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 2 '3D CBCA(CO)NH' . . . 52002 1 3 '3D HNCACB' . . . 52002 1 4 '3D C(CO)NH' . . . 52002 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 $software_1 . . 52002 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 MET CA C 13 55.549 0.00 . 1 . . . . . 1 MET CA . 52002 1 2 . 1 . 1 2 2 THR H H 1 8.602 0.00 . 1 . . . . . 2 THR H . 52002 1 3 . 1 . 1 2 2 THR CA C 13 63.142 0.00 . 1 . . . . . 2 THR CA . 52002 1 4 . 1 . 1 2 2 THR N N 15 122.077 0.01 . 1 . . . . . 2 THR N . 52002 1 5 . 1 . 1 3 3 GLU H H 1 8.383 0.00 . 1 . . . . . 3 GLU H . 52002 1 6 . 1 . 1 3 3 GLU CA C 13 54.583 0.00 . 1 . . . . . 3 GLU CA . 52002 1 7 . 1 . 1 3 3 GLU N N 15 126.145 0.02 . 1 . . . . . 3 GLU N . 52002 1 8 . 1 . 1 4 4 TYR H H 1 8.599 0.00 . 1 . . . . . 4 TYR H . 52002 1 9 . 1 . 1 4 4 TYR CA C 13 57.406 0.00 . 1 . . . . . 4 TYR CA . 52002 1 10 . 1 . 1 4 4 TYR N N 15 121.418 0.00 . 1 . . . . . 4 TYR N . 52002 1 11 . 1 . 1 5 5 LYS H H 1 9.130 0.00 . 1 . . . . . 5 LYS H . 52002 1 12 . 1 . 1 5 5 LYS CA C 13 55.627 0.00 . 1 . . . . . 5 LYS CA . 52002 1 13 . 1 . 1 5 5 LYS N N 15 123.883 0.01 . 1 . . . . . 5 LYS N . 52002 1 14 . 1 . 1 6 6 LEU H H 1 9.255 0.00 . 1 . . . . . 6 LEU H . 52002 1 15 . 1 . 1 6 6 LEU CA C 13 53.190 0.00 . 1 . . . . . 6 LEU CA . 52002 1 16 . 1 . 1 6 6 LEU N N 15 125.920 0.00 . 1 . . . . . 6 LEU N . 52002 1 17 . 1 . 1 7 7 VAL H H 1 8.081 0.00 . 1 . . . . . 7 VAL H . 52002 1 18 . 1 . 1 7 7 VAL CA C 13 60.859 0.00 . 1 . . . . . 7 VAL CA . 52002 1 19 . 1 . 1 7 7 VAL N N 15 121.944 0.02 . 1 . . . . . 7 VAL N . 52002 1 20 . 1 . 1 8 8 VAL H H 1 8.839 0.00 . 1 . . . . . 8 VAL H . 52002 1 21 . 1 . 1 8 8 VAL CA C 13 62.085 0.00 . 1 . . . . . 8 VAL CA . 52002 1 22 . 1 . 1 8 8 VAL N N 15 129.419 0.00 . 1 . . . . . 8 VAL N . 52002 1 23 . 1 . 1 9 9 VAL H H 1 9.060 0.00 . 1 . . . . . 9 VAL H . 52002 1 24 . 1 . 1 9 9 VAL N N 15 120.243 0.00 . 1 . . . . . 9 VAL N . 52002 1 25 . 1 . 1 21 21 ILE CA C 13 64.501 0.00 . 1 . . . . . 21 ILE CA . 52002 1 26 . 1 . 1 22 22 GLN H H 1 7.854 0.00 . 1 . . . . . 22 GLN H . 52002 1 27 . 1 . 1 22 22 GLN CA C 13 59.256 0.00 . 1 . . . . . 22 GLN CA . 52002 1 28 . 1 . 1 22 22 GLN N N 15 120.791 0.00 . 1 . . . . . 22 GLN N . 52002 1 29 . 1 . 1 23 23 LEU H H 1 7.593 0.00 . 1 . . . . . 23 LEU H . 52002 1 30 . 1 . 1 23 23 LEU CA C 13 58.123 0.00 . 1 . . . . . 23 LEU CA . 52002 1 31 . 1 . 1 23 23 LEU N N 15 120.588 0.01 . 1 . . . . . 23 LEU N . 52002 1 32 . 1 . 1 24 24 ILE H H 1 8.142 0.00 . 1 . . . . . 24 ILE H . 52002 1 33 . 1 . 1 24 24 ILE CA C 13 61.969 0.00 . 1 . . . . . 24 ILE CA . 52002 1 34 . 1 . 1 24 24 ILE N N 15 114.189 0.00 . 1 . . . . . 24 ILE N . 52002 1 35 . 1 . 1 25 25 GLN H H 1 8.912 0.00 . 1 . . . . . 25 GLN H . 52002 1 36 . 1 . 1 25 25 GLN CA C 13 55.235 0.00 . 1 . . . . . 25 GLN CA . 52002 1 37 . 1 . 1 25 25 GLN N N 15 116.198 0.01 . 1 . . . . . 25 GLN N . 52002 1 38 . 1 . 1 26 26 ASN H H 1 7.924 0.01 . 1 . . . . . 26 ASN H . 52002 1 39 . 1 . 1 26 26 ASN CA C 13 54.529 0.00 . 1 . . . . . 26 ASN CA . 52002 1 40 . 1 . 1 26 26 ASN N N 15 116.686 0.01 . 1 . . . . . 26 ASN N . 52002 1 41 . 1 . 1 27 27 HIS H H 1 6.707 0.00 . 1 . . . . . 27 HIS H . 52002 1 42 . 1 . 1 27 27 HIS CA C 13 54.720 0.00 . 1 . . . . . 27 HIS CA . 52002 1 43 . 1 . 1 27 27 HIS N N 15 112.371 0.02 . 1 . . . . . 27 HIS N . 52002 1 44 . 1 . 1 28 28 PHE H H 1 8.365 0.01 . 1 . . . . . 28 PHE H . 52002 1 45 . 1 . 1 28 28 PHE N N 15 122.362 0.02 . 1 . . . . . 28 PHE N . 52002 1 46 . 1 . 1 41 41 ARG CB C 13 44.328 0.10 . 1 . . . . . 41 ARG CB . 52002 1 47 . 1 . 1 42 42 LYS H H 1 8.738 0.00 . 1 . . . . . 42 LYS H . 52002 1 48 . 1 . 1 42 42 LYS CA C 13 55.709 0.00 . 1 . . . . . 42 LYS CA . 52002 1 49 . 1 . 1 42 42 LYS N N 15 123.249 0.01 . 1 . . . . . 42 LYS N . 52002 1 50 . 1 . 1 43 43 GLN H H 1 8.846 0.00 . 1 . . . . . 43 GLN H . 52002 1 51 . 1 . 1 43 43 GLN CA C 13 55.257 0.00 . 1 . . . . . 43 GLN CA . 52002 1 52 . 1 . 1 43 43 GLN N N 15 129.042 0.00 . 1 . . . . . 43 GLN N . 52002 1 53 . 1 . 1 44 44 VAL H H 1 9.057 0.00 . 1 . . . . . 44 VAL H . 52002 1 54 . 1 . 1 44 44 VAL CA C 13 59.562 0.00 . 1 . . . . . 44 VAL CA . 52002 1 55 . 1 . 1 44 44 VAL N N 15 121.781 0.00 . 1 . . . . . 44 VAL N . 52002 1 56 . 1 . 1 45 45 VAL H H 1 8.083 0.00 . 1 . . . . . 45 VAL H . 52002 1 57 . 1 . 1 45 45 VAL CA C 13 61.627 0.00 . 1 . . . . . 45 VAL CA . 52002 1 58 . 1 . 1 45 45 VAL N N 15 122.245 0.01 . 1 . . . . . 45 VAL N . 52002 1 59 . 1 . 1 46 46 ILE H H 1 8.370 0.00 . 1 . . . . . 46 ILE H . 52002 1 60 . 1 . 1 46 46 ILE CA C 13 60.348 0.00 . 1 . . . . . 46 ILE CA . 52002 1 61 . 1 . 1 46 46 ILE N N 15 126.197 0.04 . 1 . . . . . 46 ILE N . 52002 1 62 . 1 . 1 47 47 ASP H H 1 9.516 0.00 . 1 . . . . . 47 ASP H . 52002 1 63 . 1 . 1 47 47 ASP CA C 13 55.268 0.00 . 1 . . . . . 47 ASP CA . 52002 1 64 . 1 . 1 47 47 ASP N N 15 130.012 0.01 . 1 . . . . . 47 ASP N . 52002 1 65 . 1 . 1 48 48 GLY H H 1 8.259 0.00 . 1 . . . . . 48 GLY H . 52002 1 66 . 1 . 1 48 48 GLY CA C 13 45.361 0.00 . 1 . . . . . 48 GLY CA . 52002 1 67 . 1 . 1 48 48 GLY N N 15 103.434 0.01 . 1 . . . . . 48 GLY N . 52002 1 68 . 1 . 1 49 49 GLU H H 1 7.704 0.00 . 1 . . . . . 49 GLU H . 52002 1 69 . 1 . 1 49 49 GLU CA C 13 54.676 0.00 . 1 . . . . . 49 GLU CA . 52002 1 70 . 1 . 1 49 49 GLU N N 15 122.864 0.01 . 1 . . . . . 49 GLU N . 52002 1 71 . 1 . 1 50 50 THR H H 1 8.977 0.00 . 1 . . . . . 50 THR H . 52002 1 72 . 1 . 1 50 50 THR CA C 13 63.880 0.00 . 1 . . . . . 50 THR CA . 52002 1 73 . 1 . 1 50 50 THR N N 15 125.514 0.00 . 1 . . . . . 50 THR N . 52002 1 74 . 1 . 1 51 51 CYS H H 1 9.356 0.00 . 1 . . . . . 51 CYS H . 52002 1 75 . 1 . 1 51 51 CYS CA C 13 56.641 0.00 . 1 . . . . . 51 CYS CA . 52002 1 76 . 1 . 1 51 51 CYS N N 15 125.116 0.01 . 1 . . . . . 51 CYS N . 52002 1 77 . 1 . 1 52 52 LEU H H 1 8.861 0.00 . 1 . . . . . 52 LEU H . 52002 1 78 . 1 . 1 52 52 LEU CA C 13 53.450 0.00 . 1 . . . . . 52 LEU CA . 52002 1 79 . 1 . 1 52 52 LEU N N 15 122.972 0.00 . 1 . . . . . 52 LEU N . 52002 1 80 . 1 . 1 53 53 LEU H H 1 9.073 0.00 . 1 . . . . . 53 LEU H . 52002 1 81 . 1 . 1 53 53 LEU N N 15 124.062 0.01 . 1 . . . . . 53 LEU N . 52002 1 82 . 1 . 1 54 54 ASP CA C 13 53.225 0.00 . 1 . . . . . 54 ASP CA . 52002 1 83 . 1 . 1 55 55 ILE H H 1 9.218 0.00 . 1 . . . . . 55 ILE H . 52002 1 84 . 1 . 1 55 55 ILE N N 15 124.118 0.00 . 1 . . . . . 55 ILE N . 52002 1 85 . 1 . 1 73 73 ARG CA C 13 59.593 0.00 . 1 . . . . . 73 ARG CA . 52002 1 86 . 1 . 1 74 74 THR H H 1 7.569 0.00 . 1 . . . . . 74 THR H . 52002 1 87 . 1 . 1 74 74 THR CA C 13 63.188 0.00 . 1 . . . . . 74 THR CA . 52002 1 88 . 1 . 1 74 74 THR N N 15 108.558 0.01 . 1 . . . . . 74 THR N . 52002 1 89 . 1 . 1 75 75 GLY H H 1 7.817 0.00 . 1 . . . . . 75 GLY H . 52002 1 90 . 1 . 1 75 75 GLY N N 15 107.769 0.01 . 1 . . . . . 75 GLY N . 52002 1 91 . 1 . 1 76 76 GLU CA C 13 56.593 0.00 . 1 . . . . . 76 GLU CA . 52002 1 92 . 1 . 1 77 77 GLY H H 1 7.165 0.00 . 1 . . . . . 77 GLY H . 52002 1 93 . 1 . 1 77 77 GLY CA C 13 45.413 0.00 . 1 . . . . . 77 GLY CA . 52002 1 94 . 1 . 1 77 77 GLY N N 15 101.024 0.00 . 1 . . . . . 77 GLY N . 52002 1 95 . 1 . 1 78 78 PHE H H 1 8.137 0.00 . 1 . . . . . 78 PHE H . 52002 1 96 . 1 . 1 78 78 PHE CA C 13 57.150 0.00 . 1 . . . . . 78 PHE CA . 52002 1 97 . 1 . 1 78 78 PHE N N 15 120.862 0.01 . 1 . . . . . 78 PHE N . 52002 1 98 . 1 . 1 79 79 LEU H H 1 9.277 0.00 . 1 . . . . . 79 LEU H . 52002 1 99 . 1 . 1 79 79 LEU CA C 13 53.793 0.00 . 1 . . . . . 79 LEU CA . 52002 1 100 . 1 . 1 79 79 LEU N N 15 128.127 0.01 . 1 . . . . . 79 LEU N . 52002 1 101 . 1 . 1 80 80 CYS H H 1 8.777 0.00 . 1 . . . . . 80 CYS H . 52002 1 102 . 1 . 1 80 80 CYS CA C 13 57.839 0.00 . 1 . . . . . 80 CYS CA . 52002 1 103 . 1 . 1 80 80 CYS N N 15 125.138 0.01 . 1 . . . . . 80 CYS N . 52002 1 104 . 1 . 1 81 81 VAL H H 1 9.116 0.00 . 1 . . . . . 81 VAL H . 52002 1 105 . 1 . 1 81 81 VAL CA C 13 61.286 0.00 . 1 . . . . . 81 VAL CA . 52002 1 106 . 1 . 1 81 81 VAL N N 15 126.305 0.01 . 1 . . . . . 81 VAL N . 52002 1 107 . 1 . 1 82 82 PHE H H 1 9.343 0.00 . 1 . . . . . 82 PHE H . 52002 1 108 . 1 . 1 82 82 PHE CA C 13 55.248 0.00 . 1 . . . . . 82 PHE CA . 52002 1 109 . 1 . 1 82 82 PHE N N 15 123.721 0.00 . 1 . . . . . 82 PHE N . 52002 1 110 . 1 . 1 83 83 ALA H H 1 8.768 0.00 . 1 . . . . . 83 ALA H . 52002 1 111 . 1 . 1 83 83 ALA CA C 13 49.798 0.00 . 1 . . . . . 83 ALA CA . 52002 1 112 . 1 . 1 83 83 ALA N N 15 121.434 0.00 . 1 . . . . . 83 ALA N . 52002 1 113 . 1 . 1 84 84 ILE H H 1 8.391 0.00 . 1 . . . . . 84 ILE H . 52002 1 114 . 1 . 1 84 84 ILE CA C 13 63.539 0.00 . 1 . . . . . 84 ILE CA . 52002 1 115 . 1 . 1 84 84 ILE N N 15 113.226 0.02 . 1 . . . . . 84 ILE N . 52002 1 116 . 1 . 1 85 85 ASN H H 1 7.899 0.00 . 1 . . . . . 85 ASN H . 52002 1 117 . 1 . 1 85 85 ASN CA C 13 52.212 0.00 . 1 . . . . . 85 ASN CA . 52002 1 118 . 1 . 1 85 85 ASN N N 15 116.996 0.01 . 1 . . . . . 85 ASN N . 52002 1 119 . 1 . 1 86 86 ASN H H 1 7.842 0.00 . 1 . . . . . 86 ASN H . 52002 1 120 . 1 . 1 86 86 ASN N N 15 118.988 0.01 . 1 . . . . . 86 ASN N . 52002 1 121 . 1 . 1 87 87 THR CA C 13 66.842 0.00 . 1 . . . . . 87 THR CA . 52002 1 122 . 1 . 1 88 88 LYS H H 1 8.433 0.00 . 1 . . . . . 88 LYS H . 52002 1 123 . 1 . 1 88 88 LYS CA C 13 59.534 0.00 . 1 . . . . . 88 LYS CA . 52002 1 124 . 1 . 1 88 88 LYS N N 15 124.246 0.00 . 1 . . . . . 88 LYS N . 52002 1 125 . 1 . 1 89 89 SER H H 1 7.967 0.00 . 1 . . . . . 89 SER H . 52002 1 126 . 1 . 1 89 89 SER CA C 13 61.661 0.00 . 1 . . . . . 89 SER CA . 52002 1 127 . 1 . 1 89 89 SER N N 15 114.314 0.01 . 1 . . . . . 89 SER N . 52002 1 128 . 1 . 1 90 90 PHE H H 1 7.427 0.00 . 1 . . . . . 90 PHE H . 52002 1 129 . 1 . 1 90 90 PHE CA C 13 59.905 0.00 . 1 . . . . . 90 PHE CA . 52002 1 130 . 1 . 1 90 90 PHE N N 15 124.868 0.01 . 1 . . . . . 90 PHE N . 52002 1 131 . 1 . 1 91 91 GLU H H 1 8.352 0.00 . 1 . . . . . 91 GLU H . 52002 1 132 . 1 . 1 91 91 GLU CA C 13 59.138 0.00 . 1 . . . . . 91 GLU CA . 52002 1 133 . 1 . 1 91 91 GLU N N 15 121.694 0.00 . 1 . . . . . 91 GLU N . 52002 1 134 . 1 . 1 92 92 ASP H H 1 8.564 0.00 . 1 . . . . . 92 ASP H . 52002 1 135 . 1 . 1 92 92 ASP CA C 13 56.281 0.00 . 1 . . . . . 92 ASP CA . 52002 1 136 . 1 . 1 92 92 ASP N N 15 117.234 0.01 . 1 . . . . . 92 ASP N . 52002 1 137 . 1 . 1 93 93 ILE H H 1 7.541 0.00 . 1 . . . . . 93 ILE H . 52002 1 138 . 1 . 1 93 93 ILE CA C 13 62.276 0.00 . 1 . . . . . 93 ILE CA . 52002 1 139 . 1 . 1 93 93 ILE N N 15 120.377 0.00 . 1 . . . . . 93 ILE N . 52002 1 140 . 1 . 1 94 94 HIS H H 1 7.641 0.00 . 1 . . . . . 94 HIS H . 52002 1 141 . 1 . 1 94 94 HIS N N 15 117.251 0.01 . 1 . . . . . 94 HIS N . 52002 1 142 . 1 . 1 95 95 HIS H H 1 7.115 0.00 . 1 . . . . . 95 HIS H . 52002 1 143 . 1 . 1 95 95 HIS CA C 13 58.630 0.00 . 1 . . . . . 95 HIS CA . 52002 1 144 . 1 . 1 95 95 HIS CB C 13 29.610 0.00 . 1 . . . . . 95 HIS CB . 52002 1 145 . 1 . 1 95 95 HIS N N 15 116.639 0.00 . 1 . . . . . 95 HIS N . 52002 1 146 . 1 . 1 96 96 TYR H H 1 7.746 0.00 . 1 . . . . . 96 TYR H . 52002 1 147 . 1 . 1 96 96 TYR CA C 13 63.355 0.00 . 1 . . . . . 96 TYR CA . 52002 1 148 . 1 . 1 96 96 TYR CB C 13 38.155 0.00 . 1 . . . . . 96 TYR CB . 52002 1 149 . 1 . 1 96 96 TYR N N 15 118.996 0.03 . 1 . . . . . 96 TYR N . 52002 1 150 . 1 . 1 100 100 ILE CA C 13 65.906 0.00 . 1 . . . . . 100 ILE CA . 52002 1 151 . 1 . 1 101 101 LYS H H 1 7.752 0.00 . 1 . . . . . 101 LYS H . 52002 1 152 . 1 . 1 101 101 LYS CA C 13 59.792 0.00 . 1 . . . . . 101 LYS CA . 52002 1 153 . 1 . 1 101 101 LYS N N 15 116.821 0.01 . 1 . . . . . 101 LYS N . 52002 1 154 . 1 . 1 102 102 ARG H H 1 7.684 0.00 . 1 . . . . . 102 ARG H . 52002 1 155 . 1 . 1 102 102 ARG N N 15 118.228 0.01 . 1 . . . . . 102 ARG N . 52002 1 156 . 1 . 1 103 103 VAL CA C 13 62.901 2.82 . 1 . . . . . 103 VAL CA . 52002 1 157 . 1 . 1 104 104 LYS H H 1 8.069 0.08 . 1 . . . . . 104 LYS H . 52002 1 158 . 1 . 1 104 104 LYS CA C 13 55.613 0.00 . 1 . . . . . 104 LYS CA . 52002 1 159 . 1 . 1 104 104 LYS N N 15 116.274 0.29 . 1 . . . . . 104 LYS N . 52002 1 160 . 1 . 1 105 105 ASP H H 1 7.901 0.00 . 1 . . . . . 105 ASP H . 52002 1 161 . 1 . 1 105 105 ASP CA C 13 54.607 0.00 . 1 . . . . . 105 ASP CA . 52002 1 162 . 1 . 1 105 105 ASP N N 15 120.883 0.00 . 1 . . . . . 105 ASP N . 52002 1 163 . 1 . 1 106 106 SER H H 1 7.622 0.00 . 1 . . . . . 106 SER H . 52002 1 164 . 1 . 1 106 106 SER CA C 13 57.254 0.00 . 1 . . . . . 106 SER CA . 52002 1 165 . 1 . 1 106 106 SER N N 15 109.279 0.00 . 1 . . . . . 106 SER N . 52002 1 166 . 1 . 1 107 107 GLU H H 1 8.444 0.00 . 1 . . . . . 107 GLU H . 52002 1 167 . 1 . 1 107 107 GLU CA C 13 56.730 0.00 . 1 . . . . . 107 GLU CA . 52002 1 168 . 1 . 1 107 107 GLU N N 15 121.544 0.00 . 1 . . . . . 107 GLU N . 52002 1 169 . 1 . 1 108 108 ASP H H 1 8.301 0.00 . 1 . . . . . 108 ASP H . 52002 1 170 . 1 . 1 108 108 ASP CA C 13 53.256 0.00 . 1 . . . . . 108 ASP CA . 52002 1 171 . 1 . 1 108 108 ASP N N 15 119.789 0.01 . 1 . . . . . 108 ASP N . 52002 1 172 . 1 . 1 109 109 VAL H H 1 7.473 0.00 . 1 . . . . . 109 VAL H . 52002 1 173 . 1 . 1 109 109 VAL N N 15 120.707 0.01 . 1 . . . . . 109 VAL N . 52002 1 174 . 1 . 1 110 110 PRO CA C 13 63.843 0.00 . 1 . . . . . 110 PRO CA . 52002 1 175 . 1 . 1 111 111 MET H H 1 8.184 0.00 . 1 . . . . . 111 MET H . 52002 1 176 . 1 . 1 111 111 MET CA C 13 55.109 0.00 . 1 . . . . . 111 MET CA . 52002 1 177 . 1 . 1 111 111 MET N N 15 122.327 0.01 . 1 . . . . . 111 MET N . 52002 1 178 . 1 . 1 112 112 VAL H H 1 8.130 0.00 . 1 . . . . . 112 VAL H . 52002 1 179 . 1 . 1 112 112 VAL CA C 13 61.187 0.00 . 1 . . . . . 112 VAL CA . 52002 1 180 . 1 . 1 112 112 VAL N N 15 118.862 0.01 . 1 . . . . . 112 VAL N . 52002 1 181 . 1 . 1 113 113 LEU H H 1 8.959 0.00 . 1 . . . . . 113 LEU H . 52002 1 182 . 1 . 1 113 113 LEU CA C 13 53.913 0.00 . 1 . . . . . 113 LEU CA . 52002 1 183 . 1 . 1 113 113 LEU N N 15 129.070 0.01 . 1 . . . . . 113 LEU N . 52002 1 184 . 1 . 1 114 114 VAL H H 1 9.277 0.00 . 1 . . . . . 114 VAL H . 52002 1 185 . 1 . 1 114 114 VAL CA C 13 60.076 0.00 . 1 . . . . . 114 VAL CA . 52002 1 186 . 1 . 1 114 114 VAL N N 15 128.144 0.01 . 1 . . . . . 114 VAL N . 52002 1 187 . 1 . 1 115 115 GLY H H 1 8.373 0.00 . 1 . . . . . 115 GLY H . 52002 1 188 . 1 . 1 115 115 GLY CA C 13 45.617 0.00 . 1 . . . . . 115 GLY CA . 52002 1 189 . 1 . 1 115 115 GLY N N 15 113.409 0.01 . 1 . . . . . 115 GLY N . 52002 1 190 . 1 . 1 116 116 ASN H H 1 8.861 0.00 . 1 . . . . . 116 ASN H . 52002 1 191 . 1 . 1 116 116 ASN CA C 13 51.519 0.00 . 1 . . . . . 116 ASN CA . 52002 1 192 . 1 . 1 116 116 ASN N N 15 121.411 0.00 . 1 . . . . . 116 ASN N . 52002 1 193 . 1 . 1 117 117 LYS H H 1 7.284 0.00 . 1 . . . . . 117 LYS H . 52002 1 194 . 1 . 1 117 117 LYS CA C 13 57.332 0.00 . 1 . . . . . 117 LYS CA . 52002 1 195 . 1 . 1 117 117 LYS N N 15 111.678 0.01 . 1 . . . . . 117 LYS N . 52002 1 196 . 1 . 1 118 118 CYS H H 1 8.671 0.00 . 1 . . . . . 118 CYS H . 52002 1 197 . 1 . 1 118 118 CYS CA C 13 60.630 0.00 . 1 . . . . . 118 CYS CA . 52002 1 198 . 1 . 1 118 118 CYS N N 15 114.056 0.02 . 1 . . . . . 118 CYS N . 52002 1 199 . 1 . 1 119 119 ASP H H 1 8.585 0.00 . 1 . . . . . 119 ASP H . 52002 1 200 . 1 . 1 119 119 ASP CA C 13 54.005 0.00 . 1 . . . . . 119 ASP CA . 52002 1 201 . 1 . 1 119 119 ASP N N 15 117.441 0.02 . 1 . . . . . 119 ASP N . 52002 1 202 . 1 . 1 120 120 LEU H H 1 7.772 0.00 . 1 . . . . . 120 LEU H . 52002 1 203 . 1 . 1 120 120 LEU N N 15 121.402 0.00 . 1 . . . . . 120 LEU N . 52002 1 204 . 1 . 1 121 121 PRO CA C 13 63.397 0.00 . 1 . . . . . 121 PRO CA . 52002 1 205 . 1 . 1 122 122 SER H H 1 7.227 0.00 . 1 . . . . . 122 SER H . 52002 1 206 . 1 . 1 122 122 SER CA C 13 56.356 0.00 . 1 . . . . . 122 SER CA . 52002 1 207 . 1 . 1 122 122 SER N N 15 113.326 0.01 . 1 . . . . . 122 SER N . 52002 1 208 . 1 . 1 123 123 ARG H H 1 7.783 0.00 . 1 . . . . . 123 ARG H . 52002 1 209 . 1 . 1 123 123 ARG CA C 13 55.981 0.00 . 1 . . . . . 123 ARG CA . 52002 1 210 . 1 . 1 123 123 ARG N N 15 119.981 0.01 . 1 . . . . . 123 ARG N . 52002 1 211 . 1 . 1 124 124 THR H H 1 9.091 0.00 . 1 . . . . . 124 THR H . 52002 1 212 . 1 . 1 124 124 THR CA C 13 61.778 0.00 . 1 . . . . . 124 THR CA . 52002 1 213 . 1 . 1 124 124 THR N N 15 114.198 0.00 . 1 . . . . . 124 THR N . 52002 1 214 . 1 . 1 125 125 VAL H H 1 7.540 0.00 . 1 . . . . . 125 VAL H . 52002 1 215 . 1 . 1 125 125 VAL CA C 13 61.404 0.00 . 1 . . . . . 125 VAL CA . 52002 1 216 . 1 . 1 125 125 VAL N N 15 124.207 0.01 . 1 . . . . . 125 VAL N . 52002 1 217 . 1 . 1 126 126 ASP H H 1 8.625 0.00 . 1 . . . . . 126 ASP H . 52002 1 218 . 1 . 1 126 126 ASP CA C 13 54.364 0.00 . 1 . . . . . 126 ASP CA . 52002 1 219 . 1 . 1 126 126 ASP N N 15 128.630 0.00 . 1 . . . . . 126 ASP N . 52002 1 220 . 1 . 1 127 127 THR H H 1 8.750 0.00 . 1 . . . . . 127 THR H . 52002 1 221 . 1 . 1 127 127 THR CA C 13 67.395 0.00 . 1 . . . . . 127 THR CA . 52002 1 222 . 1 . 1 127 127 THR N N 15 121.986 0.01 . 1 . . . . . 127 THR N . 52002 1 223 . 1 . 1 128 128 LYS H H 1 8.413 0.00 . 1 . . . . . 128 LYS H . 52002 1 224 . 1 . 1 128 128 LYS CA C 13 59.480 0.00 . 1 . . . . . 128 LYS CA . 52002 1 225 . 1 . 1 128 128 LYS N N 15 120.139 0.01 . 1 . . . . . 128 LYS N . 52002 1 226 . 1 . 1 129 129 GLN H H 1 7.245 0.00 . 1 . . . . . 129 GLN H . 52002 1 227 . 1 . 1 129 129 GLN CA C 13 58.603 0.00 . 1 . . . . . 129 GLN CA . 52002 1 228 . 1 . 1 129 129 GLN N N 15 117.382 0.01 . 1 . . . . . 129 GLN N . 52002 1 229 . 1 . 1 130 130 ALA H H 1 7.057 0.00 . 1 . . . . . 130 ALA H . 52002 1 230 . 1 . 1 130 130 ALA CA C 13 54.840 0.00 . 1 . . . . . 130 ALA CA . 52002 1 231 . 1 . 1 130 130 ALA N N 15 122.505 0.01 . 1 . . . . . 130 ALA N . 52002 1 232 . 1 . 1 131 131 GLN H H 1 8.451 0.00 . 1 . . . . . 131 GLN H . 52002 1 233 . 1 . 1 131 131 GLN CA C 13 58.936 0.00 . 1 . . . . . 131 GLN CA . 52002 1 234 . 1 . 1 131 131 GLN N N 15 118.120 0.01 . 1 . . . . . 131 GLN N . 52002 1 235 . 1 . 1 132 132 ASP H H 1 8.491 0.00 . 1 . . . . . 132 ASP H . 52002 1 236 . 1 . 1 132 132 ASP CA C 13 57.255 0.00 . 1 . . . . . 132 ASP CA . 52002 1 237 . 1 . 1 132 132 ASP N N 15 120.376 0.00 . 1 . . . . . 132 ASP N . 52002 1 238 . 1 . 1 133 133 LEU H H 1 7.498 0.00 . 1 . . . . . 133 LEU H . 52002 1 239 . 1 . 1 133 133 LEU CA C 13 57.828 0.00 . 1 . . . . . 133 LEU CA . 52002 1 240 . 1 . 1 133 133 LEU N N 15 123.546 0.01 . 1 . . . . . 133 LEU N . 52002 1 241 . 1 . 1 134 134 ALA H H 1 8.244 0.00 . 1 . . . . . 134 ALA H . 52002 1 242 . 1 . 1 134 134 ALA CA C 13 55.841 0.00 . 1 . . . . . 134 ALA CA . 52002 1 243 . 1 . 1 134 134 ALA N N 15 121.429 0.00 . 1 . . . . . 134 ALA N . 52002 1 244 . 1 . 1 135 135 ARG H H 1 8.436 0.00 . 1 . . . . . 135 ARG H . 52002 1 245 . 1 . 1 135 135 ARG CA C 13 59.367 0.00 . 1 . . . . . 135 ARG CA . 52002 1 246 . 1 . 1 135 135 ARG N N 15 118.233 0.01 . 1 . . . . . 135 ARG N . 52002 1 247 . 1 . 1 136 136 SER H H 1 7.915 0.00 . 1 . . . . . 136 SER H . 52002 1 248 . 1 . 1 136 136 SER CA C 13 61.535 0.00 . 1 . . . . . 136 SER CA . 52002 1 249 . 1 . 1 136 136 SER N N 15 117.625 0.01 . 1 . . . . . 136 SER N . 52002 1 250 . 1 . 1 137 137 TYR H H 1 7.642 0.00 . 1 . . . . . 137 TYR H . 52002 1 251 . 1 . 1 137 137 TYR CA C 13 54.843 0.00 . 1 . . . . . 137 TYR CA . 52002 1 252 . 1 . 1 137 137 TYR N N 15 119.854 0.00 . 1 . . . . . 137 TYR N . 52002 1 253 . 1 . 1 138 138 GLY H H 1 8.297 0.00 . 1 . . . . . 138 GLY H . 52002 1 254 . 1 . 1 138 138 GLY CA C 13 46.489 0.00 . 1 . . . . . 138 GLY CA . 52002 1 255 . 1 . 1 138 138 GLY N N 15 110.814 0.01 . 1 . . . . . 138 GLY N . 52002 1 256 . 1 . 1 139 139 ILE H H 1 7.989 0.00 . 1 . . . . . 139 ILE H . 52002 1 257 . 1 . 1 139 139 ILE N N 15 112.603 0.01 . 1 . . . . . 139 ILE N . 52002 1 258 . 1 . 1 140 140 PRO CA C 13 62.429 0.00 . 1 . . . . . 140 PRO CA . 52002 1 259 . 1 . 1 141 141 PHE H H 1 8.288 0.00 . 1 . . . . . 141 PHE H . 52002 1 260 . 1 . 1 141 141 PHE CA C 13 54.677 0.00 . 1 . . . . . 141 PHE CA . 52002 1 261 . 1 . 1 141 141 PHE N N 15 120.224 0.00 . 1 . . . . . 141 PHE N . 52002 1 262 . 1 . 1 142 142 ILE H H 1 8.432 0.00 . 1 . . . . . 142 ILE H . 52002 1 263 . 1 . 1 142 142 ILE CA C 13 59.604 0.00 . 1 . . . . . 142 ILE CA . 52002 1 264 . 1 . 1 142 142 ILE N N 15 130.291 0.01 . 1 . . . . . 142 ILE N . 52002 1 265 . 1 . 1 143 143 GLU H H 1 7.948 0.00 . 1 . . . . . 143 GLU H . 52002 1 266 . 1 . 1 143 143 GLU CA C 13 55.270 0.00 . 1 . . . . . 143 GLU CA . 52002 1 267 . 1 . 1 143 143 GLU N N 15 125.628 0.01 . 1 . . . . . 143 GLU N . 52002 1 268 . 1 . 1 144 144 THR H H 1 8.670 0.00 . 1 . . . . . 144 THR H . 52002 1 269 . 1 . 1 144 144 THR CA C 13 59.836 0.00 . 1 . . . . . 144 THR CA . 52002 1 270 . 1 . 1 144 144 THR N N 15 112.447 0.02 . 1 . . . . . 144 THR N . 52002 1 271 . 1 . 1 145 145 SER H H 1 8.173 0.00 . 1 . . . . . 145 SER H . 52002 1 272 . 1 . 1 145 145 SER CA C 13 57.750 0.00 . 1 . . . . . 145 SER CA . 52002 1 273 . 1 . 1 145 145 SER N N 15 111.394 0.00 . 1 . . . . . 145 SER N . 52002 1 274 . 1 . 1 146 146 ALA H H 1 9.130 0.00 . 1 . . . . . 146 ALA H . 52002 1 275 . 1 . 1 146 146 ALA CA C 13 54.646 0.00 . 1 . . . . . 146 ALA CA . 52002 1 276 . 1 . 1 146 146 ALA N N 15 132.352 0.01 . 1 . . . . . 146 ALA N . 52002 1 277 . 1 . 1 147 147 LYS H H 1 7.007 0.00 . 1 . . . . . 147 LYS H . 52002 1 278 . 1 . 1 147 147 LYS CA C 13 58.304 0.00 . 1 . . . . . 147 LYS CA . 52002 1 279 . 1 . 1 147 147 LYS N N 15 116.805 0.01 . 1 . . . . . 147 LYS N . 52002 1 280 . 1 . 1 148 148 THR H H 1 7.663 0.00 . 1 . . . . . 148 THR H . 52002 1 281 . 1 . 1 148 148 THR CA C 13 60.861 0.00 . 1 . . . . . 148 THR CA . 52002 1 282 . 1 . 1 148 148 THR N N 15 105.885 0.01 . 1 . . . . . 148 THR N . 52002 1 283 . 1 . 1 149 149 ARG H H 1 7.434 0.00 . 1 . . . . . 149 ARG H . 52002 1 284 . 1 . 1 149 149 ARG CA C 13 58.612 0.00 . 1 . . . . . 149 ARG CA . 52002 1 285 . 1 . 1 149 149 ARG N N 15 120.587 0.04 . 1 . . . . . 149 ARG N . 52002 1 286 . 1 . 1 150 150 GLN H H 1 7.946 0.00 . 1 . . . . . 150 GLN H . 52002 1 287 . 1 . 1 150 150 GLN CA C 13 57.168 0.00 . 1 . . . . . 150 GLN CA . 52002 1 288 . 1 . 1 150 150 GLN N N 15 122.612 0.01 . 1 . . . . . 150 GLN N . 52002 1 289 . 1 . 1 151 151 ARG H H 1 9.120 0.00 . 1 . . . . . 151 ARG H . 52002 1 290 . 1 . 1 151 151 ARG CA C 13 58.396 0.00 . 1 . . . . . 151 ARG CA . 52002 1 291 . 1 . 1 151 151 ARG N N 15 119.327 0.01 . 1 . . . . . 151 ARG N . 52002 1 292 . 1 . 1 152 152 VAL H H 1 7.348 0.00 . 1 . . . . . 152 VAL H . 52002 1 293 . 1 . 1 152 152 VAL CA C 13 67.834 0.00 . 1 . . . . . 152 VAL CA . 52002 1 294 . 1 . 1 152 152 VAL N N 15 119.683 0.01 . 1 . . . . . 152 VAL N . 52002 1 295 . 1 . 1 153 153 GLU H H 1 8.186 0.00 . 1 . . . . . 153 GLU H . 52002 1 296 . 1 . 1 153 153 GLU CA C 13 60.597 0.00 . 1 . . . . . 153 GLU CA . 52002 1 297 . 1 . 1 153 153 GLU N N 15 117.147 0.01 . 1 . . . . . 153 GLU N . 52002 1 298 . 1 . 1 154 154 ASP H H 1 7.809 0.00 . 1 . . . . . 154 ASP H . 52002 1 299 . 1 . 1 154 154 ASP CA C 13 57.097 0.00 . 1 . . . . . 154 ASP CA . 52002 1 300 . 1 . 1 154 154 ASP N N 15 114.888 0.01 . 1 . . . . . 154 ASP N . 52002 1 301 . 1 . 1 155 155 ALA H H 1 8.037 0.00 . 1 . . . . . 155 ALA H . 52002 1 302 . 1 . 1 155 155 ALA CA C 13 56.331 0.00 . 1 . . . . . 155 ALA CA . 52002 1 303 . 1 . 1 155 155 ALA N N 15 123.464 0.00 . 1 . . . . . 155 ALA N . 52002 1 304 . 1 . 1 156 156 PHE H H 1 7.131 0.00 . 1 . . . . . 156 PHE H . 52002 1 305 . 1 . 1 156 156 PHE CA C 13 62.915 0.00 . 1 . . . . . 156 PHE CA . 52002 1 306 . 1 . 1 156 156 PHE N N 15 112.812 0.01 . 1 . . . . . 156 PHE N . 52002 1 307 . 1 . 1 157 157 TYR H H 1 9.614 0.00 . 1 . . . . . 157 TYR H . 52002 1 308 . 1 . 1 157 157 TYR CA C 13 58.163 0.00 . 1 . . . . . 157 TYR CA . 52002 1 309 . 1 . 1 157 157 TYR N N 15 119.405 0.01 . 1 . . . . . 157 TYR N . 52002 1 310 . 1 . 1 158 158 THR H H 1 8.404 0.00 . 1 . . . . . 158 THR H . 52002 1 311 . 1 . 1 158 158 THR CA C 13 67.955 0.00 . 1 . . . . . 158 THR CA . 52002 1 312 . 1 . 1 158 158 THR N N 15 117.093 0.01 . 1 . . . . . 158 THR N . 52002 1 313 . 1 . 1 159 159 LEU H H 1 7.142 0.00 . 1 . . . . . 159 LEU H . 52002 1 314 . 1 . 1 159 159 LEU CA C 13 58.019 0.00 . 1 . . . . . 159 LEU CA . 52002 1 315 . 1 . 1 159 159 LEU N N 15 121.715 0.02 . 1 . . . . . 159 LEU N . 52002 1 316 . 1 . 1 160 160 VAL H H 1 7.681 0.00 . 1 . . . . . 160 VAL H . 52002 1 317 . 1 . 1 160 160 VAL CA C 13 67.650 0.00 . 1 . . . . . 160 VAL CA . 52002 1 318 . 1 . 1 160 160 VAL N N 15 119.614 0.00 . 1 . . . . . 160 VAL N . 52002 1 319 . 1 . 1 161 161 ARG H H 1 8.014 0.00 . 1 . . . . . 161 ARG H . 52002 1 320 . 1 . 1 161 161 ARG CA C 13 60.911 0.00 . 1 . . . . . 161 ARG CA . 52002 1 321 . 1 . 1 161 161 ARG N N 15 118.329 0.00 . 1 . . . . . 161 ARG N . 52002 1 322 . 1 . 1 162 162 GLU H H 1 8.171 0.00 . 1 . . . . . 162 GLU H . 52002 1 323 . 1 . 1 162 162 GLU CA C 13 59.021 0.00 . 1 . . . . . 162 GLU CA . 52002 1 324 . 1 . 1 162 162 GLU N N 15 119.400 0.01 . 1 . . . . . 162 GLU N . 52002 1 325 . 1 . 1 163 163 ILE H H 1 8.345 0.00 . 1 . . . . . 163 ILE H . 52002 1 326 . 1 . 1 163 163 ILE CA C 13 66.189 0.00 . 1 . . . . . 163 ILE CA . 52002 1 327 . 1 . 1 163 163 ILE N N 15 121.980 0.01 . 1 . . . . . 163 ILE N . 52002 1 328 . 1 . 1 164 164 ARG H H 1 8.887 0.00 . 1 . . . . . 164 ARG H . 52002 1 329 . 1 . 1 164 164 ARG CA C 13 60.328 0.00 . 1 . . . . . 164 ARG CA . 52002 1 330 . 1 . 1 164 164 ARG N N 15 119.669 0.01 . 1 . . . . . 164 ARG N . 52002 1 331 . 1 . 1 165 165 GLN H H 1 7.829 0.00 . 1 . . . . . 165 GLN H . 52002 1 332 . 1 . 1 165 165 GLN CA C 13 58.352 0.00 . 1 . . . . . 165 GLN CA . 52002 1 333 . 1 . 1 165 165 GLN N N 15 115.686 0.01 . 1 . . . . . 165 GLN N . 52002 1 334 . 1 . 1 166 166 TYR H H 1 8.147 0.00 . 1 . . . . . 166 TYR H . 52002 1 335 . 1 . 1 166 166 TYR CA C 13 61.400 0.00 . 1 . . . . . 166 TYR CA . 52002 1 336 . 1 . 1 166 166 TYR N N 15 122.330 0.01 . 1 . . . . . 166 TYR N . 52002 1 337 . 1 . 1 167 167 ARG H H 1 8.218 0.00 . 1 . . . . . 167 ARG H . 52002 1 338 . 1 . 1 167 167 ARG CA C 13 58.351 0.00 . 1 . . . . . 167 ARG CA . 52002 1 339 . 1 . 1 167 167 ARG N N 15 117.480 0.01 . 1 . . . . . 167 ARG N . 52002 1 340 . 1 . 1 168 168 LEU H H 1 7.377 0.00 . 1 . . . . . 168 LEU H . 52002 1 341 . 1 . 1 168 168 LEU CA C 13 55.039 0.00 . 1 . . . . . 168 LEU CA . 52002 1 342 . 1 . 1 168 168 LEU N N 15 118.829 0.00 . 1 . . . . . 168 LEU N . 52002 1 343 . 1 . 1 169 169 LYS H H 1 7.312 0.00 . 1 . . . . . 169 LYS H . 52002 1 344 . 1 . 1 169 169 LYS N N 15 125.882 0.01 . 1 . . . . . 169 LYS N . 52002 1 stop_ save_