################################### # 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 52805 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Abl SH3SH2KD in complex with staurosporine' _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 TROSY' . . . 52805 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 . . 52805 1 2 $software_2 . . 52805 1 3 $software_3 . . 52805 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 5 5 PHE H H 1 9.359 . . 1 . . . . . 85 PHE H . 52805 1 2 . 1 . 1 5 5 PHE N N 15 126.537 . . 1 . . . . . 85 PHE N . 52805 1 3 . 1 . 1 6 6 VAL H H 1 9.469 . . 1 . . . . . 86 VAL H . 52805 1 4 . 1 . 1 6 6 VAL N N 15 117.466 . . 1 . . . . . 86 VAL N . 52805 1 5 . 1 . 1 7 7 ALA H H 1 8.472 . . 1 . . . . . 87 ALA H . 52805 1 6 . 1 . 1 7 7 ALA N N 15 127.380 . . 1 . . . . . 87 ALA N . 52805 1 7 . 1 . 1 8 8 LEU H H 1 9.426 . . 1 . . . . . 88 LEU H . 52805 1 8 . 1 . 1 8 8 LEU N N 15 126.975 . . 1 . . . . . 88 LEU N . 52805 1 9 . 1 . 1 9 9 TYR H H 1 7.069 . . 1 . . . . . 89 TYR H . 52805 1 10 . 1 . 1 9 9 TYR N N 15 113.104 . . 1 . . . . . 89 TYR N . 52805 1 11 . 1 . 1 10 10 ASP H H 1 8.222 . . 1 . . . . . 90 ASP H . 52805 1 12 . 1 . 1 10 10 ASP N N 15 118.036 . . 1 . . . . . 90 ASP N . 52805 1 13 . 1 . 1 11 11 PHE H H 1 8.833 . . 1 . . . . . 91 PHE H . 52805 1 14 . 1 . 1 11 11 PHE N N 15 122.773 . . 1 . . . . . 91 PHE N . 52805 1 15 . 1 . 1 12 12 VAL H H 1 7.861 . . 1 . . . . . 92 VAL H . 52805 1 16 . 1 . 1 12 12 VAL N N 15 129.735 . . 1 . . . . . 92 VAL N . 52805 1 17 . 1 . 1 13 13 ALA H H 1 8.320 . . 1 . . . . . 93 ALA H . 52805 1 18 . 1 . 1 13 13 ALA N N 15 130.432 . . 1 . . . . . 93 ALA N . 52805 1 19 . 1 . 1 18 18 THR H H 1 7.816 . . 1 . . . . . 98 THR H . 52805 1 20 . 1 . 1 18 18 THR N N 15 109.299 . . 1 . . . . . 98 THR N . 52805 1 21 . 1 . 1 19 19 LEU H H 1 8.206 . . 1 . . . . . 99 LEU H . 52805 1 22 . 1 . 1 19 19 LEU N N 15 126.004 . . 1 . . . . . 99 LEU N . 52805 1 23 . 1 . 1 20 20 SER H H 1 8.148 . . 1 . . . . . 100 SER H . 52805 1 24 . 1 . 1 20 20 SER N N 15 121.219 . . 1 . . . . . 100 SER N . 52805 1 25 . 1 . 1 21 21 ILE H H 1 9.029 . . 1 . . . . . 101 ILE H . 52805 1 26 . 1 . 1 21 21 ILE N N 15 117.560 . . 1 . . . . . 101 ILE N . 52805 1 27 . 1 . 1 22 22 THR H H 1 8.987 . . 1 . . . . . 102 THR H . 52805 1 28 . 1 . 1 22 22 THR N N 15 119.242 . . 1 . . . . . 102 THR N . 52805 1 29 . 1 . 1 24 24 GLY H H 1 8.901 . . 1 . . . . . 104 GLY H . 52805 1 30 . 1 . 1 24 24 GLY N N 15 114.916 . . 1 . . . . . 104 GLY N . 52805 1 31 . 1 . 1 26 26 LYS H H 1 8.298 . . 1 . . . . . 106 LYS H . 52805 1 32 . 1 . 1 26 26 LYS N N 15 122.339 . . 1 . . . . . 106 LYS N . 52805 1 33 . 1 . 1 27 27 LEU H H 1 9.020 . . 1 . . . . . 107 LEU H . 52805 1 34 . 1 . 1 27 27 LEU N N 15 119.876 . . 1 . . . . . 107 LEU N . 52805 1 35 . 1 . 1 29 29 VAL H H 1 8.505 . . 1 . . . . . 109 VAL H . 52805 1 36 . 1 . 1 29 29 VAL N N 15 125.082 . . 1 . . . . . 109 VAL N . 52805 1 37 . 1 . 1 30 30 LEU H H 1 9.226 . . 1 . . . . . 110 LEU H . 52805 1 38 . 1 . 1 30 30 LEU N N 15 129.043 . . 1 . . . . . 110 LEU N . 52805 1 39 . 1 . 1 31 31 GLY H H 1 6.925 . . 1 . . . . . 111 GLY H . 52805 1 40 . 1 . 1 31 31 GLY N N 15 106.067 . . 1 . . . . . 111 GLY N . 52805 1 41 . 1 . 1 32 32 TYR H H 1 8.729 . . 1 . . . . . 112 TYR H . 52805 1 42 . 1 . 1 32 32 TYR N N 15 117.490 . . 1 . . . . . 112 TYR N . 52805 1 43 . 1 . 1 33 33 ASN H H 1 8.889 . . 1 . . . . . 113 ASN H . 52805 1 44 . 1 . 1 33 33 ASN N N 15 120.878 . . 1 . . . . . 113 ASN N . 52805 1 45 . 1 . 1 35 35 ASN H H 1 6.373 . . 1 . . . . . 115 ASN H . 52805 1 46 . 1 . 1 35 35 ASN N N 15 113.647 . . 1 . . . . . 115 ASN N . 52805 1 47 . 1 . 1 36 36 GLY H H 1 7.601 . . 1 . . . . . 116 GLY H . 52805 1 48 . 1 . 1 36 36 GLY N N 15 108.140 . . 1 . . . . . 116 GLY N . 52805 1 49 . 1 . 1 37 37 GLU H H 1 8.466 . . 1 . . . . . 117 GLU H . 52805 1 50 . 1 . 1 37 37 GLU N N 15 122.714 . . 1 . . . . . 117 GLU N . 52805 1 51 . 1 . 1 38 38 TRP H H 1 8.389 . . 1 . . . . . 118 TRP H . 52805 1 52 . 1 . 1 38 38 TRP N N 15 120.011 . . 1 . . . . . 118 TRP N . 52805 1 53 . 1 . 1 39 39 CYS H H 1 9.735 . . 1 . . . . . 119 CYS H . 52805 1 54 . 1 . 1 39 39 CYS N N 15 118.180 . . 1 . . . . . 119 CYS N . 52805 1 55 . 1 . 1 40 40 GLU H H 1 8.000 . . 1 . . . . . 120 GLU H . 52805 1 56 . 1 . 1 40 40 GLU N N 15 128.453 . . 1 . . . . . 120 GLU N . 52805 1 57 . 1 . 1 41 41 ALA H H 1 9.014 . . 1 . . . . . 121 ALA H . 52805 1 58 . 1 . 1 41 41 ALA N N 15 130.972 . . 1 . . . . . 121 ALA N . 52805 1 59 . 1 . 1 42 42 GLN H H 1 8.729 . . 1 . . . . . 122 GLN H . 52805 1 60 . 1 . 1 42 42 GLN N N 15 117.490 . . 1 . . . . . 122 GLN N . 52805 1 61 . 1 . 1 43 43 THR H H 1 9.059 . . 1 . . . . . 123 THR H . 52805 1 62 . 1 . 1 43 43 THR N N 15 118.058 . . 1 . . . . . 123 THR N . 52805 1 63 . 1 . 1 45 45 ASN H H 1 8.214 . . 1 . . . . . 125 ASN H . 52805 1 64 . 1 . 1 45 45 ASN N N 15 114.380 . . 1 . . . . . 125 ASN N . 52805 1 65 . 1 . 1 46 46 GLY H H 1 7.467 . . 1 . . . . . 126 GLY H . 52805 1 66 . 1 . 1 46 46 GLY N N 15 108.761 . . 1 . . . . . 126 GLY N . 52805 1 67 . 1 . 1 47 47 GLN H H 1 8.228 . . 1 . . . . . 127 GLN H . 52805 1 68 . 1 . 1 47 47 GLN N N 15 120.156 . . 1 . . . . . 127 GLN N . 52805 1 69 . 1 . 1 48 48 GLY H H 1 8.668 . . 1 . . . . . 128 GLY H . 52805 1 70 . 1 . 1 48 48 GLY N N 15 112.897 . . 1 . . . . . 128 GLY N . 52805 1 71 . 1 . 1 49 49 TRP H H 1 8.940 . . 1 . . . . . 129 TRP H . 52805 1 72 . 1 . 1 49 49 TRP N N 15 121.607 . . 1 . . . . . 129 TRP N . 52805 1 73 . 1 . 1 50 50 VAL H H 1 9.619 . . 1 . . . . . 130 VAL H . 52805 1 74 . 1 . 1 50 50 VAL N N 15 115.726 . . 1 . . . . . 130 VAL N . 52805 1 75 . 1 . 1 52 52 SER H H 1 8.445 . . 1 . . . . . 132 SER H . 52805 1 76 . 1 . 1 52 52 SER N N 15 121.524 . . 1 . . . . . 132 SER N . 52805 1 77 . 1 . 1 53 53 ASN H H 1 8.257 . . 1 . . . . . 133 ASN H . 52805 1 78 . 1 . 1 53 53 ASN N N 15 113.843 . . 1 . . . . . 133 ASN N . 52805 1 79 . 1 . 1 54 54 TYR H H 1 7.818 . . 1 . . . . . 134 TYR H . 52805 1 80 . 1 . 1 54 54 TYR N N 15 119.403 . . 1 . . . . . 134 TYR N . 52805 1 81 . 1 . 1 55 55 ILE H H 1 7.330 . . 1 . . . . . 135 ILE H . 52805 1 82 . 1 . 1 55 55 ILE N N 15 112.002 . . 1 . . . . . 135 ILE N . 52805 1 83 . 1 . 1 56 56 THR H H 1 8.585 . . 1 . . . . . 136 THR H . 52805 1 84 . 1 . 1 56 56 THR N N 15 115.647 . . 1 . . . . . 136 THR N . 52805 1 85 . 1 . 1 66 66 TRP H H 1 6.397 . . 1 . . . . . 146 TRP H . 52805 1 86 . 1 . 1 66 66 TRP N N 15 110.842 . . 1 . . . . . 146 TRP N . 52805 1 87 . 1 . 1 68 68 HIS H H 1 8.765 . . 1 . . . . . 148 HIS H . 52805 1 88 . 1 . 1 68 68 HIS N N 15 127.547 . . 1 . . . . . 148 HIS N . 52805 1 89 . 1 . 1 69 69 GLY H H 1 5.879 . . 1 . . . . . 149 GLY H . 52805 1 90 . 1 . 1 69 69 GLY N N 15 105.839 . . 1 . . . . . 149 GLY N . 52805 1 91 . 1 . 1 71 71 VAL H H 1 8.048 . . 1 . . . . . 151 VAL H . 52805 1 92 . 1 . 1 71 71 VAL N N 15 126.866 . . 1 . . . . . 151 VAL N . 52805 1 93 . 1 . 1 72 72 SER H H 1 8.574 . . 1 . . . . . 152 SER H . 52805 1 94 . 1 . 1 72 72 SER N N 15 123.527 . . 1 . . . . . 152 SER N . 52805 1 95 . 1 . 1 76 76 ALA H H 1 8.627 . . 1 . . . . . 156 ALA H . 52805 1 96 . 1 . 1 76 76 ALA N N 15 121.622 . . 1 . . . . . 156 ALA N . 52805 1 97 . 1 . 1 80 80 LEU H H 1 7.486 . . 1 . . . . . 160 LEU H . 52805 1 98 . 1 . 1 80 80 LEU N N 15 116.644 . . 1 . . . . . 160 LEU N . 52805 1 99 . 1 . 1 86 86 GLY H H 1 9.286 . . 1 . . . . . 166 GLY H . 52805 1 100 . 1 . 1 86 86 GLY N N 15 109.534 . . 1 . . . . . 166 GLY N . 52805 1 101 . 1 . 1 88 88 PHE H H 1 8.775 . . 1 . . . . . 168 PHE H . 52805 1 102 . 1 . 1 88 88 PHE N N 15 121.141 . . 1 . . . . . 168 PHE N . 52805 1 103 . 1 . 1 90 90 VAL H H 1 9.241 . . 1 . . . . . 170 VAL H . 52805 1 104 . 1 . 1 90 90 VAL N N 15 121.409 . . 1 . . . . . 170 VAL N . 52805 1 105 . 1 . 1 91 91 ARG H H 1 9.113 . . 1 . . . . . 171 ARG H . 52805 1 106 . 1 . 1 91 91 ARG N N 15 123.273 . . 1 . . . . . 171 ARG N . 52805 1 107 . 1 . 1 92 92 GLU H H 1 8.147 . . 1 . . . . . 172 GLU H . 52805 1 108 . 1 . 1 92 92 GLU N N 15 121.499 . . 1 . . . . . 172 GLU N . 52805 1 109 . 1 . 1 93 93 SER H H 1 8.075 . . 1 . . . . . 173 SER H . 52805 1 110 . 1 . 1 93 93 SER N N 15 117.486 . . 1 . . . . . 173 SER N . 52805 1 111 . 1 . 1 99 99 GLN H H 1 8.042 . . 1 . . . . . 179 GLN H . 52805 1 112 . 1 . 1 99 99 GLN N N 15 121.800 . . 1 . . . . . 179 GLN N . 52805 1 113 . 1 . 1 100 100 ARG H H 1 9.150 . . 1 . . . . . 180 ARG H . 52805 1 114 . 1 . 1 100 100 ARG N N 15 126.922 . . 1 . . . . . 180 ARG N . 52805 1 115 . 1 . 1 101 101 SER H H 1 8.985 . . 1 . . . . . 181 SER H . 52805 1 116 . 1 . 1 101 101 SER N N 15 115.125 . . 1 . . . . . 181 SER N . 52805 1 117 . 1 . 1 102 102 ILE H H 1 9.514 . . 1 . . . . . 182 ILE H . 52805 1 118 . 1 . 1 102 102 ILE N N 15 123.035 . . 1 . . . . . 182 ILE N . 52805 1 119 . 1 . 1 103 103 SER H H 1 9.081 . . 1 . . . . . 183 SER H . 52805 1 120 . 1 . 1 103 103 SER N N 15 124.538 . . 1 . . . . . 183 SER N . 52805 1 121 . 1 . 1 104 104 LEU H H 1 9.329 . . 1 . . . . . 184 LEU H . 52805 1 122 . 1 . 1 104 104 LEU N N 15 127.448 . . 1 . . . . . 184 LEU N . 52805 1 123 . 1 . 1 107 107 GLU H H 1 9.323 . . 1 . . . . . 187 GLU H . 52805 1 124 . 1 . 1 107 107 GLU N N 15 129.129 . . 1 . . . . . 187 GLU N . 52805 1 125 . 1 . 1 108 108 GLY H H 1 8.383 . . 1 . . . . . 188 GLY H . 52805 1 126 . 1 . 1 108 108 GLY N N 15 103.241 . . 1 . . . . . 188 GLY N . 52805 1 127 . 1 . 1 109 109 ARG H H 1 7.765 . . 1 . . . . . 189 ARG H . 52805 1 128 . 1 . 1 109 109 ARG N N 15 120.936 . . 1 . . . . . 189 ARG N . 52805 1 129 . 1 . 1 110 110 VAL H H 1 8.254 . . 1 . . . . . 190 VAL H . 52805 1 130 . 1 . 1 110 110 VAL N N 15 121.308 . . 1 . . . . . 190 VAL N . 52805 1 131 . 1 . 1 111 111 TYR H H 1 9.449 . . 1 . . . . . 191 TYR H . 52805 1 132 . 1 . 1 111 111 TYR N N 15 129.529 . . 1 . . . . . 191 TYR N . 52805 1 133 . 1 . 1 113 113 TYR H H 1 9.657 . . 1 . . . . . 193 TYR H . 52805 1 134 . 1 . 1 113 113 TYR N N 15 122.101 . . 1 . . . . . 193 TYR N . 52805 1 135 . 1 . 1 114 114 ARG H H 1 8.794 . . 1 . . . . . 194 ARG H . 52805 1 136 . 1 . 1 114 114 ARG N N 15 125.618 . . 1 . . . . . 194 ARG N . 52805 1 137 . 1 . 1 115 115 ILE H H 1 8.271 . . 1 . . . . . 195 ILE H . 52805 1 138 . 1 . 1 115 115 ILE N N 15 123.239 . . 1 . . . . . 195 ILE N . 52805 1 139 . 1 . 1 116 116 ASN H H 1 8.741 . . 1 . . . . . 196 ASN H . 52805 1 140 . 1 . 1 116 116 ASN N N 15 128.990 . . 1 . . . . . 196 ASN N . 52805 1 141 . 1 . 1 117 117 THR H H 1 8.303 . . 1 . . . . . 197 THR H . 52805 1 142 . 1 . 1 117 117 THR N N 15 114.528 . . 1 . . . . . 197 THR N . 52805 1 143 . 1 . 1 118 118 ALA H H 1 9.661 . . 1 . . . . . 198 ALA H . 52805 1 144 . 1 . 1 118 118 ALA N N 15 130.083 . . 1 . . . . . 198 ALA N . 52805 1 145 . 1 . 1 120 120 ASP H H 1 7.808 . . 1 . . . . . 200 ASP H . 52805 1 146 . 1 . 1 120 120 ASP N N 15 118.538 . . 1 . . . . . 200 ASP N . 52805 1 147 . 1 . 1 121 121 GLY H H 1 8.126 . . 1 . . . . . 201 GLY H . 52805 1 148 . 1 . 1 121 121 GLY N N 15 108.588 . . 1 . . . . . 201 GLY N . 52805 1 149 . 1 . 1 122 122 LYS H H 1 7.503 . . 1 . . . . . 202 LYS H . 52805 1 150 . 1 . 1 122 122 LYS N N 15 119.689 . . 1 . . . . . 202 LYS N . 52805 1 151 . 1 . 1 123 123 LEU H H 1 9.182 . . 1 . . . . . 203 LEU H . 52805 1 152 . 1 . 1 123 123 LEU N N 15 120.264 . . 1 . . . . . 203 LEU N . 52805 1 153 . 1 . 1 124 124 TYR H H 1 8.691 . . 1 . . . . . 204 TYR H . 52805 1 154 . 1 . 1 124 124 TYR N N 15 114.979 . . 1 . . . . . 204 TYR N . 52805 1 155 . 1 . 1 126 126 SER H H 1 9.220 . . 1 . . . . . 206 SER H . 52805 1 156 . 1 . 1 126 126 SER N N 15 118.133 . . 1 . . . . . 206 SER N . 52805 1 157 . 1 . 1 128 128 GLU H H 1 8.420 . . 1 . . . . . 208 GLU H . 52805 1 158 . 1 . 1 128 128 GLU N N 15 117.188 . . 1 . . . . . 208 GLU N . 52805 1 159 . 1 . 1 130 130 ARG H H 1 7.567 . . 1 . . . . . 210 ARG H . 52805 1 160 . 1 . 1 130 130 ARG N N 15 120.472 . . 1 . . . . . 210 ARG N . 52805 1 161 . 1 . 1 131 131 PHE H H 1 9.108 . . 1 . . . . . 211 PHE H . 52805 1 162 . 1 . 1 131 131 PHE N N 15 118.461 . . 1 . . . . . 211 PHE N . 52805 1 163 . 1 . 1 133 133 THR H H 1 7.400 . . 1 . . . . . 213 THR H . 52805 1 164 . 1 . 1 133 133 THR N N 15 105.236 . . 1 . . . . . 213 THR N . 52805 1 165 . 1 . 1 135 135 ALA H H 1 8.885 . . 1 . . . . . 215 ALA H . 52805 1 166 . 1 . 1 135 135 ALA N N 15 120.271 . . 1 . . . . . 215 ALA N . 52805 1 167 . 1 . 1 137 137 LEU H H 1 7.194 . . 1 . . . . . 217 LEU H . 52805 1 168 . 1 . 1 137 137 LEU N N 15 123.876 . . 1 . . . . . 217 LEU N . 52805 1 169 . 1 . 1 138 138 VAL H H 1 8.068 . . 1 . . . . . 218 VAL H . 52805 1 170 . 1 . 1 138 138 VAL N N 15 120.071 . . 1 . . . . . 218 VAL N . 52805 1 171 . 1 . 1 140 140 HIS H H 1 7.895 . . 1 . . . . . 220 HIS H . 52805 1 172 . 1 . 1 140 140 HIS N N 15 121.192 . . 1 . . . . . 220 HIS N . 52805 1 173 . 1 . 1 141 141 HIS H H 1 7.692 . . 1 . . . . . 221 HIS H . 52805 1 174 . 1 . 1 141 141 HIS N N 15 115.990 . . 1 . . . . . 221 HIS N . 52805 1 175 . 1 . 1 142 142 SER H H 1 7.560 . . 1 . . . . . 222 SER H . 52805 1 176 . 1 . 1 142 142 SER N N 15 116.022 . . 1 . . . . . 222 SER N . 52805 1 177 . 1 . 1 144 144 VAL H H 1 7.615 . . 1 . . . . . 224 VAL H . 52805 1 178 . 1 . 1 144 144 VAL N N 15 121.474 . . 1 . . . . . 224 VAL N . 52805 1 179 . 1 . 1 145 145 ALA H H 1 8.243 . . 1 . . . . . 225 ALA H . 52805 1 180 . 1 . 1 145 145 ALA N N 15 128.272 . . 1 . . . . . 225 ALA N . 52805 1 181 . 1 . 1 146 146 ASP H H 1 8.333 . . 1 . . . . . 226 ASP H . 52805 1 182 . 1 . 1 146 146 ASP N N 15 116.901 . . 1 . . . . . 226 ASP N . 52805 1 183 . 1 . 1 147 147 GLY H H 1 8.180 . . 1 . . . . . 227 GLY H . 52805 1 184 . 1 . 1 147 147 GLY N N 15 105.885 . . 1 . . . . . 227 GLY N . 52805 1 185 . 1 . 1 148 148 LEU H H 1 7.229 . . 1 . . . . . 228 LEU H . 52805 1 186 . 1 . 1 148 148 LEU N N 15 120.191 . . 1 . . . . . 228 LEU N . 52805 1 187 . 1 . 1 149 149 ILE H H 1 7.099 . . 1 . . . . . 229 ILE H . 52805 1 188 . 1 . 1 149 149 ILE N N 15 118.831 . . 1 . . . . . 229 ILE N . 52805 1 189 . 1 . 1 150 150 THR H H 1 6.754 . . 1 . . . . . 230 THR H . 52805 1 190 . 1 . 1 150 150 THR N N 15 111.647 . . 1 . . . . . 230 THR N . 52805 1 191 . 1 . 1 151 151 THR H H 1 7.244 . . 1 . . . . . 231 THR H . 52805 1 192 . 1 . 1 151 151 THR N N 15 107.080 . . 1 . . . . . 231 THR N . 52805 1 193 . 1 . 1 152 152 LEU H H 1 7.523 . . 1 . . . . . 232 LEU H . 52805 1 194 . 1 . 1 152 152 LEU N N 15 118.199 . . 1 . . . . . 232 LEU N . 52805 1 195 . 1 . 1 153 153 HIS H H 1 8.366 . . 1 . . . . . 233 HIS H . 52805 1 196 . 1 . 1 153 153 HIS N N 15 123.918 . . 1 . . . . . 233 HIS N . 52805 1 197 . 1 . 1 156 156 ALA H H 1 8.762 . . 1 . . . . . 236 ALA H . 52805 1 198 . 1 . 1 156 156 ALA N N 15 130.417 . . 1 . . . . . 236 ALA N . 52805 1 199 . 1 . 1 175 175 GLU H H 1 7.446 . . 1 . . . . . 255 GLU H . 52805 1 200 . 1 . 1 175 175 GLU N N 15 120.905 . . 1 . . . . . 255 GLU N . 52805 1 201 . 1 . 1 182 182 THR H H 1 9.038 . . 1 . . . . . 262 THR H . 52805 1 202 . 1 . 1 182 182 THR N N 15 124.467 . . 1 . . . . . 262 THR N . 52805 1 203 . 1 . 1 198 198 GLY H H 1 9.051 . . 1 . . . . . 278 GLY H . 52805 1 204 . 1 . 1 198 198 GLY N N 15 114.886 . . 1 . . . . . 278 GLY N . 52805 1 205 . 1 . 1 200 200 TRP H H 1 9.614 . . 1 . . . . . 280 TRP H . 52805 1 206 . 1 . 1 200 200 TRP N N 15 130.249 . . 1 . . . . . 280 TRP N . 52805 1 207 . 1 . 1 204 204 SER H H 1 7.757 . . 1 . . . . . 284 SER H . 52805 1 208 . 1 . 1 204 204 SER N N 15 115.550 . . 1 . . . . . 284 SER N . 52805 1 209 . 1 . 1 205 205 LEU H H 1 7.173 . . 1 . . . . . 285 LEU H . 52805 1 210 . 1 . 1 205 205 LEU N N 15 120.266 . . 1 . . . . . 285 LEU N . 52805 1 211 . 1 . 1 206 206 THR H H 1 8.941 . . 1 . . . . . 286 THR H . 52805 1 212 . 1 . 1 206 206 THR N N 15 126.779 . . 1 . . . . . 286 THR N . 52805 1 213 . 1 . 1 208 208 ALA H H 1 8.568 . . 1 . . . . . 288 ALA H . 52805 1 214 . 1 . 1 208 208 ALA N N 15 123.362 . . 1 . . . . . 288 ALA N . 52805 1 215 . 1 . 1 224 224 LYS H H 1 8.095 . . 1 . . . . . 304 LYS H . 52805 1 216 . 1 . 1 224 224 LYS N N 15 122.745 . . 1 . . . . . 304 LYS N . 52805 1 217 . 1 . 1 239 239 GLN H H 1 9.254 . . 1 . . . . . 319 GLN H . 52805 1 218 . 1 . 1 239 239 GLN N N 15 127.899 . . 1 . . . . . 319 GLN N . 52805 1 219 . 1 . 1 254 254 THR H H 1 9.551 . . 1 . . . . . 334 THR H . 52805 1 220 . 1 . 1 254 254 THR N N 15 119.119 . . 1 . . . . . 334 THR N . 52805 1 221 . 1 . 1 256 256 PHE H H 1 8.691 . . 1 . . . . . 336 PHE H . 52805 1 222 . 1 . 1 256 256 PHE N N 15 123.188 . . 1 . . . . . 336 PHE N . 52805 1 223 . 1 . 1 268 268 GLU H H 1 7.414 . . 1 . . . . . 348 GLU H . 52805 1 224 . 1 . 1 268 268 GLU N N 15 115.125 . . 1 . . . . . 348 GLU N . 52805 1 225 . 1 . 1 269 269 CYS H H 1 7.076 . . 1 . . . . . 349 CYS H . 52805 1 226 . 1 . 1 269 269 CYS N N 15 117.265 . . 1 . . . . . 349 CYS N . 52805 1 227 . 1 . 1 271 271 ARG H H 1 8.875 . . 1 . . . . . 351 ARG H . 52805 1 228 . 1 . 1 271 271 ARG N N 15 128.130 . . 1 . . . . . 351 ARG N . 52805 1 229 . 1 . 1 272 272 GLN H H 1 8.000 . . 1 . . . . . 352 GLN H . 52805 1 230 . 1 . 1 272 272 GLN N N 15 116.479 . . 1 . . . . . 352 GLN N . 52805 1 231 . 1 . 1 273 273 GLU H H 1 7.154 . . 1 . . . . . 353 GLU H . 52805 1 232 . 1 . 1 273 273 GLU N N 15 119.016 . . 1 . . . . . 353 GLU N . 52805 1 233 . 1 . 1 274 274 VAL H H 1 8.430 . . 1 . . . . . 354 VAL H . 52805 1 234 . 1 . 1 274 274 VAL N N 15 122.802 . . 1 . . . . . 354 VAL N . 52805 1 235 . 1 . 1 275 275 ASN H H 1 6.712 . . 1 . . . . . 355 ASN H . 52805 1 236 . 1 . 1 275 275 ASN N N 15 120.741 . . 1 . . . . . 355 ASN N . 52805 1 237 . 1 . 1 292 292 TYR H H 1 7.323 . . 1 . . . . . 372 TYR H . 52805 1 238 . 1 . 1 292 292 TYR N N 15 122.458 . . 1 . . . . . 372 TYR N . 52805 1 239 . 1 . 1 303 303 LEU H H 1 9.470 . . 1 . . . . . 383 LEU H . 52805 1 240 . 1 . 1 303 303 LEU N N 15 126.228 . . 1 . . . . . 383 LEU N . 52805 1 241 . 1 . 1 310 310 VAL H H 1 8.309 . . 1 . . . . . 390 VAL H . 52805 1 242 . 1 . 1 310 310 VAL N N 15 120.895 . . 1 . . . . . 390 VAL N . 52805 1 243 . 1 . 1 311 311 GLY H H 1 9.100 . . 1 . . . . . 391 GLY H . 52805 1 244 . 1 . 1 311 311 GLY N N 15 115.658 . . 1 . . . . . 391 GLY N . 52805 1 245 . 1 . 1 312 312 GLU H H 1 8.466 . . 1 . . . . . 392 GLU H . 52805 1 246 . 1 . 1 312 312 GLU N N 15 120.021 . . 1 . . . . . 392 GLU N . 52805 1 247 . 1 . 1 315 315 LEU H H 1 6.548 . . 1 . . . . . 395 LEU H . 52805 1 248 . 1 . 1 315 315 LEU N N 15 120.085 . . 1 . . . . . 395 LEU N . 52805 1 249 . 1 . 1 320 320 ASP H H 1 7.295 . . 1 . . . . . 400 ASP H . 52805 1 250 . 1 . 1 320 320 ASP N N 15 116.600 . . 1 . . . . . 400 ASP N . 52805 1 251 . 1 . 1 321 321 PHE H H 1 7.835 . . 1 . . . . . 401 PHE H . 52805 1 252 . 1 . 1 321 321 PHE N N 15 122.918 . . 1 . . . . . 401 PHE N . 52805 1 253 . 1 . 1 322 322 GLY H H 1 8.334 . . 1 . . . . . 402 GLY H . 52805 1 254 . 1 . 1 322 322 GLY N N 15 110.981 . . 1 . . . . . 402 GLY N . 52805 1 255 . 1 . 1 337 337 GLY H H 1 8.353 . . 1 . . . . . 417 GLY H . 52805 1 256 . 1 . 1 337 337 GLY N N 15 107.277 . . 1 . . . . . 417 GLY N . 52805 1 257 . 1 . 1 345 345 THR H H 1 7.463 . . 1 . . . . . 425 THR H . 52805 1 258 . 1 . 1 345 345 THR N N 15 117.370 . . 1 . . . . . 425 THR N . 52805 1 259 . 1 . 1 346 346 ALA H H 1 8.432 . . 1 . . . . . 426 ALA H . 52805 1 260 . 1 . 1 346 346 ALA N N 15 129.765 . . 1 . . . . . 426 ALA N . 52805 1 261 . 1 . 1 348 348 GLU H H 1 9.698 . . 1 . . . . . 428 GLU H . 52805 1 262 . 1 . 1 348 348 GLU N N 15 117.726 . . 1 . . . . . 428 GLU N . 52805 1 263 . 1 . 1 349 349 SER H H 1 6.978 . . 1 . . . . . 429 SER H . 52805 1 264 . 1 . 1 349 349 SER N N 15 123.168 . . 1 . . . . . 429 SER N . 52805 1 265 . 1 . 1 351 351 ALA H H 1 8.060 . . 1 . . . . . 431 ALA H . 52805 1 266 . 1 . 1 351 351 ALA N N 15 117.905 . . 1 . . . . . 431 ALA N . 52805 1 267 . 1 . 1 352 352 TYR H H 1 6.980 . . 1 . . . . . 432 TYR H . 52805 1 268 . 1 . 1 352 352 TYR N N 15 111.959 . . 1 . . . . . 432 TYR N . 52805 1 269 . 1 . 1 354 354 LYS H H 1 6.872 . . 1 . . . . . 434 LYS H . 52805 1 270 . 1 . 1 354 354 LYS N N 15 117.351 . . 1 . . . . . 434 LYS N . 52805 1 271 . 1 . 1 363 363 ALA H H 1 7.977 . . 1 . . . . . 443 ALA H . 52805 1 272 . 1 . 1 363 363 ALA N N 15 122.206 . . 1 . . . . . 443 ALA N . 52805 1 273 . 1 . 1 364 364 PHE H H 1 9.431 . . 1 . . . . . 444 PHE H . 52805 1 274 . 1 . 1 364 364 PHE N N 15 120.639 . . 1 . . . . . 444 PHE N . 52805 1 275 . 1 . 1 374 374 TYR H H 1 7.890 . . 1 . . . . . 454 TYR H . 52805 1 276 . 1 . 1 374 374 TYR N N 15 117.248 . . 1 . . . . . 454 TYR N . 52805 1 277 . 1 . 1 375 375 GLY H H 1 9.456 . . 1 . . . . . 455 GLY H . 52805 1 278 . 1 . 1 375 375 GLY N N 15 104.061 . . 1 . . . . . 455 GLY N . 52805 1 279 . 1 . 1 377 377 SER H H 1 8.257 . . 1 . . . . . 457 SER H . 52805 1 280 . 1 . 1 377 377 SER N N 15 117.755 . . 1 . . . . . 457 SER N . 52805 1 281 . 1 . 1 379 379 TYR H H 1 7.104 . . 1 . . . . . 459 TYR H . 52805 1 282 . 1 . 1 379 379 TYR N N 15 115.462 . . 1 . . . . . 459 TYR N . 52805 1 283 . 1 . 1 382 382 ILE H H 1 7.286 . . 1 . . . . . 462 ILE H . 52805 1 284 . 1 . 1 382 382 ILE N N 15 120.043 . . 1 . . . . . 462 ILE N . 52805 1 285 . 1 . 1 383 383 ASP H H 1 8.548 . . 1 . . . . . 463 ASP H . 52805 1 286 . 1 . 1 383 383 ASP N N 15 128.018 . . 1 . . . . . 463 ASP N . 52805 1 287 . 1 . 1 384 384 LEU H H 1 8.515 . . 1 . . . . . 464 LEU H . 52805 1 288 . 1 . 1 384 384 LEU N N 15 126.440 . . 1 . . . . . 464 LEU N . 52805 1 289 . 1 . 1 385 385 SER H H 1 8.457 . . 1 . . . . . 465 SER H . 52805 1 290 . 1 . 1 385 385 SER N N 15 113.054 . . 1 . . . . . 465 SER N . 52805 1 291 . 1 . 1 386 386 GLN H H 1 7.918 . . 1 . . . . . 466 GLN H . 52805 1 292 . 1 . 1 386 386 GLN N N 15 120.320 . . 1 . . . . . 466 GLN N . 52805 1 293 . 1 . 1 387 387 VAL H H 1 6.893 . . 1 . . . . . 467 VAL H . 52805 1 294 . 1 . 1 387 387 VAL N N 15 119.592 . . 1 . . . . . 467 VAL N . 52805 1 295 . 1 . 1 388 388 TYR H H 1 8.691 . . 1 . . . . . 468 TYR H . 52805 1 296 . 1 . 1 388 388 TYR N N 15 120.131 . . 1 . . . . . 468 TYR N . 52805 1 297 . 1 . 1 389 389 GLU H H 1 8.222 . . 1 . . . . . 469 GLU H . 52805 1 298 . 1 . 1 389 389 GLU N N 15 118.045 . . 1 . . . . . 469 GLU N . 52805 1 299 . 1 . 1 391 391 LEU H H 1 8.571 . . 1 . . . . . 471 LEU H . 52805 1 300 . 1 . 1 391 391 LEU N N 15 121.204 . . 1 . . . . . 471 LEU N . 52805 1 301 . 1 . 1 393 393 LYS H H 1 7.199 . . 1 . . . . . 473 LYS H . 52805 1 302 . 1 . 1 393 393 LYS N N 15 118.663 . . 1 . . . . . 473 LYS N . 52805 1 303 . 1 . 1 394 394 ASP H H 1 7.660 . . 1 . . . . . 474 ASP H . 52805 1 304 . 1 . 1 394 394 ASP N N 15 113.136 . . 1 . . . . . 474 ASP N . 52805 1 305 . 1 . 1 395 395 TYR H H 1 8.098 . . 1 . . . . . 475 TYR H . 52805 1 306 . 1 . 1 395 395 TYR N N 15 121.548 . . 1 . . . . . 475 TYR N . 52805 1 307 . 1 . 1 396 396 ARG H H 1 6.833 . . 1 . . . . . 476 ARG H . 52805 1 308 . 1 . 1 396 396 ARG N N 15 125.919 . . 1 . . . . . 476 ARG N . 52805 1 309 . 1 . 1 397 397 MET H H 1 7.204 . . 1 . . . . . 477 MET H . 52805 1 310 . 1 . 1 397 397 MET N N 15 116.968 . . 1 . . . . . 477 MET N . 52805 1 311 . 1 . 1 398 398 GLU H H 1 8.594 . . 1 . . . . . 478 GLU H . 52805 1 312 . 1 . 1 398 398 GLU N N 15 120.838 . . 1 . . . . . 478 GLU N . 52805 1 313 . 1 . 1 399 399 ARG H H 1 8.217 . . 1 . . . . . 479 ARG H . 52805 1 314 . 1 . 1 399 399 ARG N N 15 125.003 . . 1 . . . . . 479 ARG N . 52805 1 315 . 1 . 1 408 408 TYR H H 1 7.650 . . 1 . . . . . 488 TYR H . 52805 1 316 . 1 . 1 408 408 TYR N N 15 122.239 . . 1 . . . . . 488 TYR N . 52805 1 317 . 1 . 1 409 409 GLU H H 1 8.538 . . 1 . . . . . 489 GLU H . 52805 1 318 . 1 . 1 409 409 GLU N N 15 118.679 . . 1 . . . . . 489 GLU N . 52805 1 319 . 1 . 1 410 410 LEU H H 1 6.851 . . 1 . . . . . 490 LEU H . 52805 1 320 . 1 . 1 410 410 LEU N N 15 121.772 . . 1 . . . . . 490 LEU N . 52805 1 321 . 1 . 1 413 413 ALA H H 1 7.587 . . 1 . . . . . 493 ALA H . 52805 1 322 . 1 . 1 413 413 ALA N N 15 124.829 . . 1 . . . . . 493 ALA N . 52805 1 323 . 1 . 1 416 416 GLN H H 1 6.923 . . 1 . . . . . 496 GLN H . 52805 1 324 . 1 . 1 416 416 GLN N N 15 119.863 . . 1 . . . . . 496 GLN N . 52805 1 325 . 1 . 1 417 417 TRP H H 1 9.501 . . 1 . . . . . 497 TRP H . 52805 1 326 . 1 . 1 417 417 TRP N N 15 125.831 . . 1 . . . . . 497 TRP N . 52805 1 327 . 1 . 1 418 418 ASN H H 1 8.890 . . 1 . . . . . 498 ASN H . 52805 1 328 . 1 . 1 418 418 ASN N N 15 116.929 . . 1 . . . . . 498 ASN N . 52805 1 329 . 1 . 1 420 420 SER H H 1 7.780 . . 1 . . . . . 500 SER H . 52805 1 330 . 1 . 1 420 420 SER N N 15 108.964 . . 1 . . . . . 500 SER N . 52805 1 331 . 1 . 1 421 421 ASP H H 1 7.761 . . 1 . . . . . 501 ASP H . 52805 1 332 . 1 . 1 421 421 ASP N N 15 119.645 . . 1 . . . . . 501 ASP N . 52805 1 333 . 1 . 1 422 422 ARG H H 1 7.294 . . 1 . . . . . 502 ARG H . 52805 1 334 . 1 . 1 422 422 ARG N N 15 121.010 . . 1 . . . . . 502 ARG N . 52805 1 335 . 1 . 1 424 424 SER H H 1 7.916 . . 1 . . . . . 504 SER H . 52805 1 336 . 1 . 1 424 424 SER N N 15 110.976 . . 1 . . . . . 504 SER N . 52805 1 337 . 1 . 1 427 427 GLU H H 1 7.822 . . 1 . . . . . 507 GLU H . 52805 1 338 . 1 . 1 427 427 GLU N N 15 119.771 . . 1 . . . . . 507 GLU N . 52805 1 339 . 1 . 1 429 429 HIS H H 1 8.754 . . 1 . . . . . 509 HIS H . 52805 1 340 . 1 . 1 429 429 HIS N N 15 119.810 . . 1 . . . . . 509 HIS N . 52805 1 341 . 1 . 1 430 430 GLN H H 1 7.672 . . 1 . . . . . 510 GLN H . 52805 1 342 . 1 . 1 430 430 GLN N N 15 117.024 . . 1 . . . . . 510 GLN N . 52805 1 343 . 1 . 1 431 431 ALA H H 1 8.291 . . 1 . . . . . 511 ALA H . 52805 1 344 . 1 . 1 431 431 ALA N N 15 124.386 . . 1 . . . . . 511 ALA N . 52805 1 345 . 1 . 1 450 450 GLY H H 1 7.931 . . 1 . . . . . 530 GLY H . 52805 1 346 . 1 . 1 450 450 GLY N N 15 107.449 . . 1 . . . . . 530 GLY N . 52805 1 347 . 1 . 1 454 454 VAL H H 1 7.513 . . 1 . . . . . 534 VAL H . 52805 1 348 . 1 . 1 454 454 VAL N N 15 123.228 . . 1 . . . . . 534 VAL N . 52805 1 stop_ save_