################################### # 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 51004 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name N23PPS148A:ddTHF _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 . _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' . . . 51004 1 2 '3D HNCACB' . . . 51004 1 3 '3D CBCACONH' . . . 51004 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 . . 51004 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 2 2 ILE H H 1 9.2244 0.01 . 1 . . . . . 2 ILE HN . 51004 1 2 . 1 . 1 2 2 ILE N N 15 124.1085 0.01 . 1 . . . . . 2 ILE N . 51004 1 3 . 1 . 1 3 3 SER H H 1 9.3443 0.01 . 1 . . . . . 3 SER HN . 51004 1 4 . 1 . 1 3 3 SER N N 15 125.8952 0.01 . 1 . . . . . 3 SER N . 51004 1 5 . 1 . 1 4 4 LEU H H 1 8.4698 0.01 . 1 . . . . . 4 LEU HN . 51004 1 6 . 1 . 1 4 4 LEU N N 15 122.1985 0.01 . 1 . . . . . 4 LEU N . 51004 1 7 . 1 . 1 5 5 ILE H H 1 8.5093 0.01 . 1 . . . . . 5 ILE HN . 51004 1 8 . 1 . 1 5 5 ILE N N 15 118.0707 0.01 . 1 . . . . . 5 ILE N . 51004 1 9 . 1 . 1 6 6 ALA H H 1 8.8402 0.01 . 1 . . . . . 6 ALA HN . 51004 1 10 . 1 . 1 6 6 ALA N N 15 132.5870 0.01 . 1 . . . . . 6 ALA N . 51004 1 11 . 1 . 1 7 7 ALA H H 1 7.7094 0.01 . 1 . . . . . 7 ALA HN . 51004 1 12 . 1 . 1 7 7 ALA N N 15 121.6997 0.01 . 1 . . . . . 7 ALA N . 51004 1 13 . 1 . 1 8 8 LEU H H 1 9.0606 0.01 . 1 . . . . . 8 LEU HN . 51004 1 14 . 1 . 1 8 8 LEU N N 15 122.6398 0.01 . 1 . . . . . 8 LEU N . 51004 1 15 . 1 . 1 10 10 VAL H H 1 7.5835 0.01 . 1 . . . . . 10 VAL HN . 51004 1 16 . 1 . 1 10 10 VAL N N 15 118.4246 0.01 . 1 . . . . . 10 VAL N . 51004 1 17 . 1 . 1 11 11 ASP H H 1 9.0192 0.01 . 1 . . . . . 11 ASP HN . 51004 1 18 . 1 . 1 11 11 ASP N N 15 121.7888 0.01 . 1 . . . . . 11 ASP N . 51004 1 19 . 1 . 1 12 12 ARG H H 1 8.5237 0.01 . 1 . . . . . 12 ARG HN . 51004 1 20 . 1 . 1 12 12 ARG N N 15 108.4053 0.01 . 1 . . . . . 12 ARG N . 51004 1 21 . 1 . 1 13 13 VAL H H 1 6.9169 0.01 . 1 . . . . . 13 VAL HN . 51004 1 22 . 1 . 1 13 13 VAL N N 15 120.5976 0.01 . 1 . . . . . 13 VAL N . 51004 1 23 . 1 . 1 16 16 MET H H 1 8.9563 0.01 . 1 . . . . . 16 MET HN . 51004 1 24 . 1 . 1 16 16 MET N N 15 120.1808 0.01 . 1 . . . . . 16 MET N . 51004 1 25 . 1 . 1 27 27 ALA H H 1 9.1723 0.01 . 1 . . . . . 26 ALA HN . 51004 1 26 . 1 . 1 27 27 ALA N N 15 120.1467 0.01 . 1 . . . . . 26 ALA N . 51004 1 27 . 1 . 1 28 28 ASP H H 1 7.2986 0.01 . 1 . . . . . 27 ASP HN . 51004 1 28 . 1 . 1 28 28 ASP N N 15 118.7232 0.01 . 1 . . . . . 27 ASP N . 51004 1 29 . 1 . 1 29 29 LEU H H 1 7.9853 0.01 . 1 . . . . . 28 LEU HN . 51004 1 30 . 1 . 1 29 29 LEU N N 15 120.6951 0.01 . 1 . . . . . 28 LEU N . 51004 1 31 . 1 . 1 30 30 ALA H H 1 7.7931 0.01 . 1 . . . . . 29 ALA HN . 51004 1 32 . 1 . 1 30 30 ALA N N 15 120.4292 0.01 . 1 . . . . . 29 ALA N . 51004 1 33 . 1 . 1 31 31 TRP H H 1 7.5363 0.01 . 1 . . . . . 30 TRP HN . 51004 1 34 . 1 . 1 31 31 TRP N N 15 123.9945 0.01 . 1 . . . . . 30 TRP N . 51004 1 35 . 1 . 1 32 32 PHE H H 1 9.2960 0.01 . 1 . . . . . 31 PHE HN . 51004 1 36 . 1 . 1 32 32 PHE N N 15 123.4151 0.01 . 1 . . . . . 31 PHE N . 51004 1 37 . 1 . 1 33 33 LYS H H 1 8.6812 0.01 . 1 . . . . . 32 LYS HN . 51004 1 38 . 1 . 1 33 33 LYS N N 15 123.1030 0.01 . 1 . . . . . 32 LYS N . 51004 1 39 . 1 . 1 34 34 ARG H H 1 8.1151 0.01 . 1 . . . . . 33 ARG HN . 51004 1 40 . 1 . 1 34 34 ARG N N 15 116.7562 0.01 . 1 . . . . . 33 ARG N . 51004 1 41 . 1 . 1 35 35 ASN H H 1 7.1295 0.01 . 1 . . . . . 34 ASN HN . 51004 1 42 . 1 . 1 35 35 ASN N N 15 111.3077 0.01 . 1 . . . . . 34 ASN N . 51004 1 43 . 1 . 1 36 36 THR H H 1 7.1472 0.01 . 1 . . . . . 35 THR HN . 51004 1 44 . 1 . 1 36 36 THR N N 15 107.1658 0.01 . 1 . . . . . 35 THR N . 51004 1 45 . 1 . 1 39 39 LYS H H 1 7.6679 0.01 . 1 . . . . . 38 LYS HN . 51004 1 46 . 1 . 1 39 39 LYS N N 15 119.8558 0.01 . 1 . . . . . 38 LYS N . 51004 1 47 . 1 . 1 41 41 VAL H H 1 8.5571 0.01 . 1 . . . . . 40 VAL HN . 51004 1 48 . 1 . 1 41 41 VAL N N 15 113.9801 0.01 . 1 . . . . . 40 VAL N . 51004 1 49 . 1 . 1 42 42 ILE H H 1 8.4308 0.01 . 1 . . . . . 41 ILE HN . 51004 1 50 . 1 . 1 42 42 ILE N N 15 121.9641 0.01 . 1 . . . . . 41 ILE N . 51004 1 51 . 1 . 1 43 43 MET H H 1 8.9955 0.01 . 1 . . . . . 42 MET HN . 51004 1 52 . 1 . 1 43 43 MET N N 15 125.0734 0.01 . 1 . . . . . 42 MET N . 51004 1 53 . 1 . 1 44 44 GLY H H 1 8.9605 0.01 . 1 . . . . . 43 GLY HN . 51004 1 54 . 1 . 1 44 44 GLY N N 15 105.8496 0.01 . 1 . . . . . 43 GLY N . 51004 1 55 . 1 . 1 46 46 HIS H H 1 8.5985 0.01 . 1 . . . . . 45 HIS HN . 51004 1 56 . 1 . 1 46 46 HIS N N 15 117.4355 0.01 . 1 . . . . . 45 HIS N . 51004 1 57 . 1 . 1 47 47 THR H H 1 7.9273 0.01 . 1 . . . . . 46 THR HN . 51004 1 58 . 1 . 1 47 47 THR N N 15 120.6538 0.01 . 1 . . . . . 46 THR N . 51004 1 59 . 1 . 1 48 48 TRP H H 1 7.9002 0.01 . 1 . . . . . 47 TRP HN . 51004 1 60 . 1 . 1 48 48 TRP N N 15 123.4217 0.01 . 1 . . . . . 47 TRP N . 51004 1 61 . 1 . 1 49 49 GLU H H 1 8.5500 0.01 . 1 . . . . . 48 GLU HN . 51004 1 62 . 1 . 1 49 49 GLU N N 15 117.8000 0.01 . 1 . . . . . 48 GLU N . 51004 1 63 . 1 . 1 50 50 SER H H 1 7.5900 0.01 . 1 . . . . . 49 SER HN . 51004 1 64 . 1 . 1 50 50 SER N N 15 113.9000 0.01 . 1 . . . . . 49 SER N . 51004 1 65 . 1 . 1 51 51 ILE H H 1 7.8500 0.01 . 1 . . . . . 50 ILE HN . 51004 1 66 . 1 . 1 51 51 ILE N N 15 120.4500 0.01 . 1 . . . . . 50 ILE N . 51004 1 67 . 1 . 1 52 52 GLY H H 1 7.6100 0.01 . 1 . . . . . 51 GLY HN . 51004 1 68 . 1 . 1 52 52 GLY N N 15 105.8400 0.01 . 1 . . . . . 51 GLY N . 51004 1 69 . 1 . 1 53 53 ARG H H 1 6.8900 0.01 . 1 . . . . . 52 ARG HN . 51004 1 70 . 1 . 1 53 53 ARG N N 15 116.4200 0.01 . 1 . . . . . 52 ARG N . 51004 1 71 . 1 . 1 55 55 LEU H H 1 9.4600 0.01 . 1 . . . . . 54 LEU HN . 51004 1 72 . 1 . 1 55 55 LEU N N 15 126.0600 0.01 . 1 . . . . . 54 LEU N . 51004 1 73 . 1 . 1 58 58 ARG H H 1 7.1300 0.01 . 1 . . . . . 57 ARG HN . 51004 1 74 . 1 . 1 58 58 ARG N N 15 117.4700 0.01 . 1 . . . . . 57 ARG N . 51004 1 75 . 1 . 1 59 59 LYS H H 1 7.6100 0.01 . 1 . . . . . 58 LYS HN . 51004 1 76 . 1 . 1 59 59 LYS N N 15 123.4800 0.01 . 1 . . . . . 58 LYS N . 51004 1 77 . 1 . 1 60 60 ASN H H 1 8.9300 0.01 . 1 . . . . . 59 ASN HN . 51004 1 78 . 1 . 1 60 60 ASN N N 15 125.4700 0.01 . 1 . . . . . 59 ASN N . 51004 1 79 . 1 . 1 61 61 ILE H H 1 8.8500 0.01 . 1 . . . . . 60 ILE HN . 51004 1 80 . 1 . 1 61 61 ILE N N 15 126.4200 0.01 . 1 . . . . . 60 ILE N . 51004 1 81 . 1 . 1 62 62 ILE H H 1 8.8000 0.01 . 1 . . . . . 61 ILE HN . 51004 1 82 . 1 . 1 62 62 ILE N N 15 127.4300 0.01 . 1 . . . . . 61 ILE N . 51004 1 83 . 1 . 1 63 63 LEU H H 1 8.6500 0.01 . 1 . . . . . 62 LEU HN . 51004 1 84 . 1 . 1 63 63 LEU N N 15 128.8000 0.01 . 1 . . . . . 62 LEU N . 51004 1 85 . 1 . 1 64 64 SER H H 1 8.8800 0.01 . 1 . . . . . 63 SER HN . 51004 1 86 . 1 . 1 64 64 SER N N 15 119.7100 0.01 . 1 . . . . . 63 SER N . 51004 1 87 . 1 . 1 66 66 GLN H H 1 8.3274 0.01 . 1 . . . . . 65 GLN HN . 51004 1 88 . 1 . 1 66 66 GLN N N 15 121.8463 0.01 . 1 . . . . . 65 GLN N . 51004 1 89 . 1 . 1 68 68 GLY H H 1 5.9853 0.01 . 1 . . . . . 67 GLY HN . 51004 1 90 . 1 . 1 68 68 GLY N N 15 107.8133 0.01 . 1 . . . . . 67 GLY N . 51004 1 91 . 1 . 1 69 69 THR H H 1 6.9467 0.01 . 1 . . . . . 68 THR HN . 51004 1 92 . 1 . 1 69 69 THR N N 15 107.2314 0.01 . 1 . . . . . 68 THR N . 51004 1 93 . 1 . 1 70 70 ASP H H 1 7.4750 0.01 . 1 . . . . . 69 ASP HN . 51004 1 94 . 1 . 1 70 70 ASP N N 15 122.0184 0.01 . 1 . . . . . 69 ASP N . 51004 1 95 . 1 . 1 71 71 ASP H H 1 8.6728 0.01 . 1 . . . . . 70 ASP HN . 51004 1 96 . 1 . 1 71 71 ASP N N 15 126.0760 0.01 . 1 . . . . . 70 ASP N . 51004 1 97 . 1 . 1 72 72 ARG H H 1 8.8583 0.01 . 1 . . . . . 71 ARG HN . 51004 1 98 . 1 . 1 72 72 ARG N N 15 118.5783 0.01 . 1 . . . . . 71 ARG N . 51004 1 99 . 1 . 1 73 73 VAL H H 1 7.1209 0.01 . 1 . . . . . 72 VAL HN . 51004 1 100 . 1 . 1 73 73 VAL N N 15 108.2016 0.01 . 1 . . . . . 72 VAL N . 51004 1 101 . 1 . 1 74 74 THR H H 1 7.7657 0.01 . 1 . . . . . 73 THR HN . 51004 1 102 . 1 . 1 74 74 THR N N 15 117.0640 0.01 . 1 . . . . . 73 THR N . 51004 1 103 . 1 . 1 75 75 TRP H H 1 8.8505 0.01 . 1 . . . . . 74 TRP HN . 51004 1 104 . 1 . 1 75 75 TRP N N 15 129.3192 0.01 . 1 . . . . . 74 TRP N . 51004 1 105 . 1 . 1 76 76 VAL H H 1 9.2340 0.01 . 1 . . . . . 75 VAL HN . 51004 1 106 . 1 . 1 76 76 VAL N N 15 116.5012 0.01 . 1 . . . . . 75 VAL N . 51004 1 107 . 1 . 1 77 77 LYS H H 1 8.4986 0.01 . 1 . . . . . 76 LYS HN . 51004 1 108 . 1 . 1 77 77 LYS N N 15 115.8055 0.01 . 1 . . . . . 76 LYS N . 51004 1 109 . 1 . 1 78 78 SER H H 1 7.2930 0.01 . 1 . . . . . 77 SER HN . 51004 1 110 . 1 . 1 78 78 SER N N 15 112.1663 0.01 . 1 . . . . . 77 SER N . 51004 1 111 . 1 . 1 79 79 VAL H H 1 8.7729 0.01 . 1 . . . . . 78 VAL HN . 51004 1 112 . 1 . 1 79 79 VAL N N 15 122.9405 0.01 . 1 . . . . . 78 VAL N . 51004 1 113 . 1 . 1 80 80 ASP H H 1 8.3528 0.01 . 1 . . . . . 79 ASP HN . 51004 1 114 . 1 . 1 80 80 ASP N N 15 117.6952 0.01 . 1 . . . . . 79 ASP N . 51004 1 115 . 1 . 1 81 81 GLU H H 1 7.8496 0.01 . 1 . . . . . 80 GLU HN . 51004 1 116 . 1 . 1 81 81 GLU N N 15 120.6233 0.01 . 1 . . . . . 80 GLU N . 51004 1 117 . 1 . 1 82 82 ALA H H 1 8.3080 0.01 . 1 . . . . . 81 ALA HN . 51004 1 118 . 1 . 1 82 82 ALA N N 15 122.7019 0.01 . 1 . . . . . 81 ALA N . 51004 1 119 . 1 . 1 83 83 ILE H H 1 8.1429 0.01 . 1 . . . . . 82 ILE HN . 51004 1 120 . 1 . 1 83 83 ILE N N 15 116.4882 0.01 . 1 . . . . . 82 ILE N . 51004 1 121 . 1 . 1 84 84 ALA H H 1 8.0756 0.01 . 1 . . . . . 83 ALA HN . 51004 1 122 . 1 . 1 84 84 ALA N N 15 123.8024 0.01 . 1 . . . . . 83 ALA N . 51004 1 123 . 1 . 1 85 85 ALA H H 1 7.9425 0.01 . 1 . . . . . 84 ALA HN . 51004 1 124 . 1 . 1 85 85 ALA N N 15 119.1902 0.01 . 1 . . . . . 84 ALA N . 51004 1 125 . 1 . 1 86 86 CYS H H 1 7.3857 0.01 . 1 . . . . . 85 CYS HN . 51004 1 126 . 1 . 1 86 86 CYS N N 15 114.4666 0.01 . 1 . . . . . 85 CYS N . 51004 1 127 . 1 . 1 87 87 GLY H H 1 7.1649 0.01 . 1 . . . . . 86 GLY HN . 51004 1 128 . 1 . 1 87 87 GLY N N 15 103.3262 0.01 . 1 . . . . . 86 GLY N . 51004 1 129 . 1 . 1 89 89 VAL H H 1 7.2510 0.01 . 1 . . . . . 88 VAL HN . 51004 1 130 . 1 . 1 89 89 VAL N N 15 115.1573 0.01 . 1 . . . . . 88 VAL N . 51004 1 131 . 1 . 1 91 91 GLU H H 1 7.6423 0.01 . 1 . . . . . 90 GLU HN . 51004 1 132 . 1 . 1 91 91 GLU N N 15 116.5189 0.01 . 1 . . . . . 90 GLU N . 51004 1 133 . 1 . 1 92 92 ILE H H 1 8.7515 0.01 . 1 . . . . . 91 ILE HN . 51004 1 134 . 1 . 1 92 92 ILE N N 15 129.6743 0.01 . 1 . . . . . 91 ILE N . 51004 1 135 . 1 . 1 93 93 MET H H 1 8.0438 0.01 . 1 . . . . . 92 MET HN . 51004 1 136 . 1 . 1 93 93 MET N N 15 121.7659 0.01 . 1 . . . . . 92 MET N . 51004 1 137 . 1 . 1 94 94 VAL H H 1 9.2168 0.01 . 1 . . . . . 93 VAL HN . 51004 1 138 . 1 . 1 94 94 VAL N N 15 124.2557 0.01 . 1 . . . . . 93 VAL N . 51004 1 139 . 1 . 1 95 95 ILE H H 1 8.8552 0.01 . 1 . . . . . 94 ILE HN . 51004 1 140 . 1 . 1 95 95 ILE N N 15 118.8881 0.01 . 1 . . . . . 94 ILE N . 51004 1 141 . 1 . 1 96 96 GLY H H 1 5.9617 0.01 . 1 . . . . . 95 GLY HN . 51004 1 142 . 1 . 1 96 96 GLY N N 15 103.9979 0.01 . 1 . . . . . 95 GLY N . 51004 1 143 . 1 . 1 97 97 GLY H H 1 7.5614 0.01 . 1 . . . . . 96 GLY HN . 51004 1 144 . 1 . 1 97 97 GLY N N 15 108.4066 0.01 . 1 . . . . . 96 GLY N . 51004 1 145 . 1 . 1 98 98 GLY H H 1 9.3143 0.01 . 1 . . . . . 97 GLY HN . 51004 1 146 . 1 . 1 98 98 GLY N N 15 109.4781 0.01 . 1 . . . . . 97 GLY N . 51004 1 147 . 1 . 1 100 100 VAL H H 1 7.3654 0.01 . 1 . . . . . 99 VAL HN . 51004 1 148 . 1 . 1 100 100 VAL N N 15 121.0228 0.01 . 1 . . . . . 99 VAL N . 51004 1 149 . 1 . 1 101 101 TYR H H 1 8.8598 0.01 . 1 . . . . . 100 TYR HN . 51004 1 150 . 1 . 1 101 101 TYR N N 15 118.3148 0.01 . 1 . . . . . 100 TYR N . 51004 1 151 . 1 . 1 102 102 GLU H H 1 8.2481 0.01 . 1 . . . . . 101 GLU HN . 51004 1 152 . 1 . 1 102 102 GLU N N 15 117.0436 0.01 . 1 . . . . . 101 GLU N . 51004 1 153 . 1 . 1 103 103 GLN H H 1 7.8077 0.01 . 1 . . . . . 102 GLN HN . 51004 1 154 . 1 . 1 103 103 GLN N N 15 115.3961 0.01 . 1 . . . . . 102 GLN N . 51004 1 155 . 1 . 1 104 104 PHE H H 1 7.8697 0.01 . 1 . . . . . 103 PHE HN . 51004 1 156 . 1 . 1 104 104 PHE N N 15 112.6316 0.01 . 1 . . . . . 103 PHE N . 51004 1 157 . 1 . 1 105 105 LEU H H 1 8.3561 0.01 . 1 . . . . . 104 LEU HN . 51004 1 158 . 1 . 1 105 105 LEU N N 15 123.6260 0.01 . 1 . . . . . 104 LEU N . 51004 1 159 . 1 . 1 107 107 LYS H H 1 7.4751 0.01 . 1 . . . . . 106 LYS HN . 51004 1 160 . 1 . 1 107 107 LYS N N 15 112.5624 0.01 . 1 . . . . . 106 LYS N . 51004 1 161 . 1 . 1 108 108 ALA H H 1 7.9838 0.01 . 1 . . . . . 107 ALA HN . 51004 1 162 . 1 . 1 108 108 ALA N N 15 122.8360 0.01 . 1 . . . . . 107 ALA N . 51004 1 163 . 1 . 1 109 109 GLN H H 1 9.2743 0.01 . 1 . . . . . 108 GLN HN . 51004 1 164 . 1 . 1 109 109 GLN N N 15 118.3848 0.01 . 1 . . . . . 108 GLN N . 51004 1 165 . 1 . 1 110 110 LYS H H 1 7.7953 0.01 . 1 . . . . . 109 LYS HN . 51004 1 166 . 1 . 1 110 110 LYS N N 15 120.0683 0.01 . 1 . . . . . 109 LYS N . 51004 1 167 . 1 . 1 111 111 LEU H H 1 9.0011 0.01 . 1 . . . . . 110 LEU HN . 51004 1 168 . 1 . 1 111 111 LEU N N 15 121.8176 0.01 . 1 . . . . . 110 LEU N . 51004 1 169 . 1 . 1 112 112 TYR H H 1 9.3231 0.01 . 1 . . . . . 111 TYR HN . 51004 1 170 . 1 . 1 112 112 TYR N N 15 122.0202 0.01 . 1 . . . . . 111 TYR N . 51004 1 171 . 1 . 1 113 113 LEU H H 1 9.6557 0.01 . 1 . . . . . 112 LEU HN . 51004 1 172 . 1 . 1 113 113 LEU N N 15 123.7966 0.01 . 1 . . . . . 112 LEU N . 51004 1 173 . 1 . 1 114 114 THR H H 1 8.0767 0.01 . 1 . . . . . 113 THR HN . 51004 1 174 . 1 . 1 114 114 THR N N 15 117.7417 0.01 . 1 . . . . . 113 THR N . 51004 1 175 . 1 . 1 115 115 HIS H H 1 9.2134 0.01 . 1 . . . . . 114 HIS HN . 51004 1 176 . 1 . 1 115 115 HIS N N 15 127.1032 0.01 . 1 . . . . . 114 HIS N . 51004 1 177 . 1 . 1 116 116 ILE H H 1 9.1796 0.01 . 1 . . . . . 115 ILE HN . 51004 1 178 . 1 . 1 116 116 ILE N N 15 127.1882 0.01 . 1 . . . . . 115 ILE N . 51004 1 179 . 1 . 1 117 117 ASP H H 1 8.2847 0.01 . 1 . . . . . 116 ASP HN . 51004 1 180 . 1 . 1 117 117 ASP N N 15 129.4876 0.01 . 1 . . . . . 116 ASP N . 51004 1 181 . 1 . 1 118 118 ALA H H 1 7.7910 0.01 . 1 . . . . . 117 ALA HN . 51004 1 182 . 1 . 1 118 118 ALA N N 15 124.3914 0.01 . 1 . . . . . 117 ALA N . 51004 1 183 . 1 . 1 119 119 GLU H H 1 8.3998 0.01 . 1 . . . . . 118 GLU HN . 51004 1 184 . 1 . 1 119 119 GLU N N 15 122.8359 0.01 . 1 . . . . . 118 GLU N . 51004 1 185 . 1 . 1 121 121 GLU H H 1 8.3897 0.01 . 1 . . . . . 120 GLU HN . 51004 1 186 . 1 . 1 121 121 GLU N N 15 124.5514 0.01 . 1 . . . . . 120 GLU N . 51004 1 187 . 1 . 1 122 122 GLY H H 1 8.1326 0.01 . 1 . . . . . 121 GLY HN . 51004 1 188 . 1 . 1 122 122 GLY N N 15 108.8039 0.01 . 1 . . . . . 121 GLY N . 51004 1 189 . 1 . 1 123 123 ASP H H 1 8.3562 0.01 . 1 . . . . . 122 ASP HN . 51004 1 190 . 1 . 1 123 123 ASP N N 15 117.3400 0.01 . 1 . . . . . 122 ASP N . 51004 1 191 . 1 . 1 124 124 THR H H 1 7.8440 0.01 . 1 . . . . . 123 THR HN . 51004 1 192 . 1 . 1 124 124 THR N N 15 115.9660 0.01 . 1 . . . . . 123 THR N . 51004 1 193 . 1 . 1 126 126 PHE H H 1 9.0136 0.01 . 1 . . . . . 125 PHE HN . 51004 1 194 . 1 . 1 126 126 PHE N N 15 124.8905 0.01 . 1 . . . . . 125 PHE N . 51004 1 195 . 1 . 1 128 128 ASP H H 1 8.0271 0.01 . 1 . . . . . 127 ASP HN . 51004 1 196 . 1 . 1 128 128 ASP N N 15 118.1940 0.01 . 1 . . . . . 127 ASP N . 51004 1 197 . 1 . 1 129 129 TYR H H 1 7.2752 0.01 . 1 . . . . . 128 TYR HN . 51004 1 198 . 1 . 1 129 129 TYR N N 15 118.3927 0.01 . 1 . . . . . 128 TYR N . 51004 1 199 . 1 . 1 130 130 GLU H H 1 8.8764 0.01 . 1 . . . . . 129 GLU HN . 51004 1 200 . 1 . 1 130 130 GLU N N 15 123.9008 0.01 . 1 . . . . . 129 GLU N . 51004 1 201 . 1 . 1 132 132 ASP H H 1 8.8782 0.01 . 1 . . . . . 131 ASP HN . 51004 1 202 . 1 . 1 132 132 ASP N N 15 114.5771 0.01 . 1 . . . . . 131 ASP N . 51004 1 203 . 1 . 1 133 133 ASP H H 1 8.0768 0.01 . 1 . . . . . 132 ASP HN . 51004 1 204 . 1 . 1 133 133 ASP N N 15 117.9355 0.01 . 1 . . . . . 132 ASP N . 51004 1 205 . 1 . 1 134 134 TRP H H 1 7.6579 0.01 . 1 . . . . . 133 TRP HN . 51004 1 206 . 1 . 1 134 134 TRP N N 15 119.6240 0.01 . 1 . . . . . 133 TRP N . 51004 1 207 . 1 . 1 135 135 GLU H H 1 9.4532 0.01 . 1 . . . . . 134 GLU HN . 51004 1 208 . 1 . 1 135 135 GLU N N 15 123.0259 0.01 . 1 . . . . . 134 GLU N . 51004 1 209 . 1 . 1 136 136 SER H H 1 9.0019 0.01 . 1 . . . . . 135 SER HN . 51004 1 210 . 1 . 1 136 136 SER N N 15 121.5944 0.01 . 1 . . . . . 135 SER N . 51004 1 211 . 1 . 1 137 137 VAL H H 1 8.9613 0.01 . 1 . . . . . 136 VAL HN . 51004 1 212 . 1 . 1 137 137 VAL N N 15 122.0457 0.01 . 1 . . . . . 136 VAL N . 51004 1 213 . 1 . 1 138 138 PHE H H 1 7.8557 0.01 . 1 . . . . . 137 PHE HN . 51004 1 214 . 1 . 1 138 138 PHE N N 15 123.5651 0.01 . 1 . . . . . 137 PHE N . 51004 1 215 . 1 . 1 139 139 SER H H 1 7.5312 0.01 . 1 . . . . . 138 SER HN . 51004 1 216 . 1 . 1 139 139 SER N N 15 119.7035 0.01 . 1 . . . . . 138 SER N . 51004 1 217 . 1 . 1 140 140 GLU H H 1 8.6822 0.01 . 1 . . . . . 139 GLU HN . 51004 1 218 . 1 . 1 140 140 GLU N N 15 125.8197 0.01 . 1 . . . . . 139 GLU N . 51004 1 219 . 1 . 1 141 141 PHE H H 1 8.5786 0.01 . 1 . . . . . 140 PHE HN . 51004 1 220 . 1 . 1 141 141 PHE N N 15 128.8335 0.01 . 1 . . . . . 140 PHE N . 51004 1 221 . 1 . 1 142 142 HIS H H 1 7.9941 0.01 . 1 . . . . . 141 HIS HN . 51004 1 222 . 1 . 1 142 142 HIS N N 15 123.7380 0.01 . 1 . . . . . 141 HIS N . 51004 1 223 . 1 . 1 143 143 ASP H H 1 7.9810 0.01 . 1 . . . . . 142 ASP HN . 51004 1 224 . 1 . 1 143 143 ASP N N 15 120.4672 0.01 . 1 . . . . . 142 ASP N . 51004 1 225 . 1 . 1 144 144 ALA H H 1 8.0573 0.01 . 1 . . . . . 143 ALA HN . 51004 1 226 . 1 . 1 144 144 ALA N N 15 122.7093 0.01 . 1 . . . . . 143 ALA N . 51004 1 227 . 1 . 1 145 145 ASP H H 1 9.0071 0.01 . 1 . . . . . 144 ASP HN . 51004 1 228 . 1 . 1 145 145 ASP N N 15 121.1792 0.01 . 1 . . . . . 144 ASP N . 51004 1 229 . 1 . 1 146 146 ALA H H 1 8.1100 0.01 . 1 . . . . . 145 ALA HN . 51004 1 230 . 1 . 1 146 146 ALA N N 15 117.8800 0.01 . 1 . . . . . 145 ALA N . 51004 1 231 . 1 . 1 147 147 GLN H H 1 7.9101 0.01 . 1 . . . . . 146 GLN HN . 51004 1 232 . 1 . 1 147 147 GLN N N 15 112.9613 0.01 . 1 . . . . . 146 GLN N . 51004 1 233 . 1 . 1 148 148 ASN H H 1 8.1851 0.01 . 1 . . . . . 147 ASN HN . 51004 1 234 . 1 . 1 148 148 ASN N N 15 119.8463 0.01 . 1 . . . . . 147 ASN N . 51004 1 235 . 1 . 1 149 149 ALA H H 1 8.4735 0.01 . 1 . . . . . 148 ALA HN . 51004 1 236 . 1 . 1 149 149 ALA N N 15 122.7900 0.01 . 1 . . . . . 148 ALA N . 51004 1 237 . 1 . 1 150 150 HIS H H 1 6.8500 0.01 . 1 . . . . . 149 HIS HN . 51004 1 238 . 1 . 1 150 150 HIS N N 15 112.6400 0.01 . 1 . . . . . 149 HIS N . 51004 1 239 . 1 . 1 151 151 SER H H 1 8.6060 0.01 . 1 . . . . . 150 SER HN . 51004 1 240 . 1 . 1 151 151 SER N N 15 114.0040 0.01 . 1 . . . . . 150 SER N . 51004 1 241 . 1 . 1 152 152 TYR H H 1 7.5581 0.01 . 1 . . . . . 151 TYR HN . 51004 1 242 . 1 . 1 152 152 TYR N N 15 115.1442 0.01 . 1 . . . . . 151 TYR N . 51004 1 243 . 1 . 1 153 153 CYS H H 1 8.2421 0.01 . 1 . . . . . 152 CYS HN . 51004 1 244 . 1 . 1 153 153 CYS N N 15 118.9481 0.01 . 1 . . . . . 152 CYS N . 51004 1 245 . 1 . 1 154 154 PHE H H 1 8.3395 0.01 . 1 . . . . . 153 PHE HN . 51004 1 246 . 1 . 1 154 154 PHE N N 15 128.3446 0.01 . 1 . . . . . 153 PHE N . 51004 1 247 . 1 . 1 155 155 GLU H H 1 9.7843 0.01 . 1 . . . . . 154 GLU HN . 51004 1 248 . 1 . 1 155 155 GLU N N 15 124.3515 0.01 . 1 . . . . . 154 GLU N . 51004 1 249 . 1 . 1 156 156 ILE H H 1 8.6682 0.01 . 1 . . . . . 155 ILE HN . 51004 1 250 . 1 . 1 156 156 ILE N N 15 123.9999 0.01 . 1 . . . . . 155 ILE N . 51004 1 251 . 1 . 1 157 157 LEU H H 1 9.1753 0.01 . 1 . . . . . 156 LEU HN . 51004 1 252 . 1 . 1 157 157 LEU N N 15 126.0189 0.01 . 1 . . . . . 156 LEU N . 51004 1 253 . 1 . 1 158 158 GLU H H 1 9.2917 0.01 . 1 . . . . . 157 GLU HN . 51004 1 254 . 1 . 1 158 158 GLU N N 15 119.9370 0.01 . 1 . . . . . 157 GLU N . 51004 1 255 . 1 . 1 159 159 ARG H H 1 8.1379 0.01 . 1 . . . . . 158 ARG HN . 51004 1 256 . 1 . 1 159 159 ARG N N 15 127.1978 0.01 . 1 . . . . . 158 ARG N . 51004 1 257 . 1 . 1 160 160 ARG H H 1 7.9737 0.01 . 1 . . . . . 159 ARG HN . 51004 1 258 . 1 . 1 160 160 ARG N N 15 131.6434 0.01 . 1 . . . . . 159 ARG N . 51004 1 stop_ save_