################################### # 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 30072 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 '3D HNCACB' . . . 30072 1 2 '3D CBCA(CO)NH' . . . 30072 1 3 '3D HNCO' . . . 30072 1 4 '3D HN(CO)CA' . . . 30072 1 5 '3D HNCA' . . . 30072 1 7 '3D HN(CO)CA' . . . 30072 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 2 $software_2 . . 30072 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 175.676 . . . . . . A 1 MET C . 30072 1 2 . 1 1 1 1 MET CA C 13 55.260 . . . . . . A 1 MET CA . 30072 1 3 . 1 1 1 1 MET CB C 13 32.875 . . . . . . A 1 MET CB . 30072 1 4 . 1 1 1 1 MET N N 15 122.112 . . . . . . A 1 MET N . 30072 1 5 . 1 1 2 2 ALA H H 1 8.380 . . . . . . A 2 ALA H . 30072 1 6 . 1 1 2 2 ALA C C 13 177.661 . . . . . . A 2 ALA C . 30072 1 7 . 1 1 2 2 ALA CA C 13 52.532 . . . . . . A 2 ALA CA . 30072 1 8 . 1 1 2 2 ALA CB C 13 19.112 . . . . . . A 2 ALA CB . 30072 1 9 . 1 1 2 2 ALA N N 15 125.626 . . . . . . A 2 ALA N . 30072 1 10 . 1 1 3 3 ARG H H 1 8.395 . . . . . . A 3 ARG H . 30072 1 11 . 1 1 3 3 ARG C C 13 176.857 . . . . . . A 3 ARG C . 30072 1 12 . 1 1 3 3 ARG CA C 13 56.306 . . . . . . A 3 ARG CA . 30072 1 13 . 1 1 3 3 ARG CB C 13 30.688 . . . . . . A 3 ARG CB . 30072 1 14 . 1 1 3 3 ARG N N 15 120.633 . . . . . . A 3 ARG N . 30072 1 15 . 1 1 4 4 GLY H H 1 8.501 . . . . . . A 4 GLY H . 30072 1 16 . 1 1 4 4 GLY C C 13 173.887 . . . . . . A 4 GLY C . 30072 1 17 . 1 1 4 4 GLY CA C 13 45.244 . . . . . . A 4 GLY CA . 30072 1 18 . 1 1 4 4 GLY N N 15 110.241 . . . . . . A 4 GLY N . 30072 1 19 . 1 1 5 5 SER H H 1 8.200 . . . . . . A 5 SER H . 30072 1 20 . 1 1 5 5 SER C C 13 174.077 . . . . . . A 5 SER C . 30072 1 21 . 1 1 5 5 SER CA C 13 58.174 . . . . . . A 5 SER CA . 30072 1 22 . 1 1 5 5 SER CB C 13 64.180 . . . . . . A 5 SER CB . 30072 1 23 . 1 1 5 5 SER N N 15 115.542 . . . . . . A 5 SER N . 30072 1 24 . 1 1 6 6 VAL H H 1 8.190 . . . . . . A 6 VAL H . 30072 1 25 . 1 1 6 6 VAL C C 13 176.089 . . . . . . A 6 VAL C . 30072 1 26 . 1 1 6 6 VAL CA C 13 61.930 . . . . . . A 6 VAL CA . 30072 1 27 . 1 1 6 6 VAL CB C 13 32.939 . . . . . . A 6 VAL CB . 30072 1 28 . 1 1 6 6 VAL N N 15 121.195 . . . . . . A 6 VAL N . 30072 1 29 . 1 1 7 7 SER H H 1 8.975 . . . . . . A 7 SER H . 30072 1 30 . 1 1 7 7 SER C C 13 174.760 . . . . . . A 7 SER C . 30072 1 31 . 1 1 7 7 SER CA C 13 58.030 . . . . . . A 7 SER CA . 30072 1 32 . 1 1 7 7 SER CB C 13 65.066 . . . . . . A 7 SER CB . 30072 1 33 . 1 1 7 7 SER N N 15 122.651 . . . . . . A 7 SER N . 30072 1 34 . 1 1 8 8 ASP H H 1 8.908 . . . . . . A 8 ASP H . 30072 1 35 . 1 1 8 8 ASP C C 13 178.640 . . . . . . A 8 ASP C . 30072 1 36 . 1 1 8 8 ASP CA C 13 57.369 . . . . . . A 8 ASP CA . 30072 1 37 . 1 1 8 8 ASP CB C 13 40.173 . . . . . . A 8 ASP CB . 30072 1 38 . 1 1 8 8 ASP N N 15 122.175 . . . . . . A 8 ASP N . 30072 1 39 . 1 1 9 9 GLU H H 1 8.819 . . . . . . A 9 GLU H . 30072 1 40 . 1 1 9 9 GLU C C 13 178.996 . . . . . . A 9 GLU C . 30072 1 41 . 1 1 9 9 GLU CA C 13 60.197 . . . . . . A 9 GLU CA . 30072 1 42 . 1 1 9 9 GLU CB C 13 29.137 . . . . . . A 9 GLU CB . 30072 1 43 . 1 1 9 9 GLU N N 15 120.368 . . . . . . A 9 GLU N . 30072 1 44 . 1 1 10 10 GLU H H 1 8.019 . . . . . . A 10 GLU H . 30072 1 45 . 1 1 10 10 GLU C C 13 178.754 . . . . . . A 10 GLU C . 30072 1 46 . 1 1 10 10 GLU CA C 13 59.038 . . . . . . A 10 GLU CA . 30072 1 47 . 1 1 10 10 GLU CB C 13 30.001 . . . . . . A 10 GLU CB . 30072 1 48 . 1 1 10 10 GLU N N 15 121.304 . . . . . . A 10 GLU N . 30072 1 49 . 1 1 11 11 MET H H 1 8.521 . . . . . . A 11 MET H . 30072 1 50 . 1 1 11 11 MET C C 13 178.455 . . . . . . A 11 MET C . 30072 1 51 . 1 1 11 11 MET CA C 13 57.824 . . . . . . A 11 MET CA . 30072 1 52 . 1 1 11 11 MET CB C 13 31.169 . . . . . . A 11 MET CB . 30072 1 53 . 1 1 11 11 MET N N 15 118.400 . . . . . . A 11 MET N . 30072 1 54 . 1 1 12 12 MET H H 1 7.969 . . . . . . A 12 MET H . 30072 1 55 . 1 1 12 12 MET C C 13 178.903 . . . . . . A 12 MET C . 30072 1 56 . 1 1 12 12 MET CA C 13 58.833 . . . . . . A 12 MET CA . 30072 1 57 . 1 1 12 12 MET CB C 13 32.035 . . . . . . A 12 MET CB . 30072 1 58 . 1 1 12 12 MET N N 15 118.095 . . . . . . A 12 MET N . 30072 1 59 . 1 1 13 13 GLU H H 1 7.864 . . . . . . A 13 GLU H . 30072 1 60 . 1 1 13 13 GLU C C 13 180.361 . . . . . . A 13 GLU C . 30072 1 61 . 1 1 13 13 GLU CA C 13 59.340 . . . . . . A 13 GLU CA . 30072 1 62 . 1 1 13 13 GLU CB C 13 29.426 . . . . . . A 13 GLU CB . 30072 1 63 . 1 1 13 13 GLU N N 15 120.041 . . . . . . A 13 GLU N . 30072 1 64 . 1 1 14 14 LEU H H 1 8.525 . . . . . . A 14 LEU H . 30072 1 65 . 1 1 14 14 LEU C C 13 179.174 . . . . . . A 14 LEU C . 30072 1 66 . 1 1 14 14 LEU CA C 13 58.018 . . . . . . A 14 LEU CA . 30072 1 67 . 1 1 14 14 LEU CB C 13 41.373 . . . . . . A 14 LEU CB . 30072 1 68 . 1 1 14 14 LEU N N 15 121.297 . . . . . . A 14 LEU N . 30072 1 69 . 1 1 15 15 ARG H H 1 8.663 . . . . . . A 15 ARG H . 30072 1 70 . 1 1 15 15 ARG C C 13 179.483 . . . . . . A 15 ARG C . 30072 1 71 . 1 1 15 15 ARG CA C 13 59.739 . . . . . . A 15 ARG CA . 30072 1 72 . 1 1 15 15 ARG CB C 13 29.840 . . . . . . A 15 ARG CB . 30072 1 73 . 1 1 15 15 ARG N N 15 121.028 . . . . . . A 15 ARG N . 30072 1 74 . 1 1 16 16 GLU H H 1 7.965 . . . . . . A 16 GLU H . 30072 1 75 . 1 1 16 16 GLU C C 13 178.851 . . . . . . A 16 GLU C . 30072 1 76 . 1 1 16 16 GLU CA C 13 59.159 . . . . . . A 16 GLU CA . 30072 1 77 . 1 1 16 16 GLU CB C 13 29.194 . . . . . . A 16 GLU CB . 30072 1 78 . 1 1 16 16 GLU N N 15 119.816 . . . . . . A 16 GLU N . 30072 1 79 . 1 1 17 17 ALA H H 1 7.934 . . . . . . A 17 ALA H . 30072 1 80 . 1 1 17 17 ALA C C 13 178.758 . . . . . . A 17 ALA C . 30072 1 81 . 1 1 17 17 ALA CA C 13 55.143 . . . . . . A 17 ALA CA . 30072 1 82 . 1 1 17 17 ALA CB C 13 17.687 . . . . . . A 17 ALA CB . 30072 1 83 . 1 1 17 17 ALA N N 15 122.107 . . . . . . A 17 ALA N . 30072 1 84 . 1 1 18 18 PHE H H 1 8.423 . . . . . . A 18 PHE H . 30072 1 85 . 1 1 18 18 PHE C C 13 177.593 . . . . . . A 18 PHE C . 30072 1 86 . 1 1 18 18 PHE CA C 13 61.629 . . . . . . A 18 PHE CA . 30072 1 87 . 1 1 18 18 PHE CB C 13 40.214 . . . . . . A 18 PHE CB . 30072 1 88 . 1 1 18 18 PHE N N 15 118.424 . . . . . . A 18 PHE N . 30072 1 89 . 1 1 19 19 ALA H H 1 7.962 . . . . . . A 19 ALA H . 30072 1 90 . 1 1 19 19 ALA C C 13 178.737 . . . . . . A 19 ALA C . 30072 1 91 . 1 1 19 19 ALA CA C 13 54.174 . . . . . . A 19 ALA CA . 30072 1 92 . 1 1 19 19 ALA CB C 13 18.259 . . . . . . A 19 ALA CB . 30072 1 93 . 1 1 19 19 ALA N N 15 119.188 . . . . . . A 19 ALA N . 30072 1 94 . 1 1 20 20 LYS H H 1 7.426 . . . . . . A 20 LYS H . 30072 1 95 . 1 1 20 20 LYS C C 13 177.479 . . . . . . A 20 LYS C . 30072 1 96 . 1 1 20 20 LYS CA C 13 58.127 . . . . . . A 20 LYS CA . 30072 1 97 . 1 1 20 20 LYS CB C 13 32.370 . . . . . . A 20 LYS CB . 30072 1 98 . 1 1 20 20 LYS N N 15 115.529 . . . . . . A 20 LYS N . 30072 1 99 . 1 1 21 21 VAL H H 1 7.064 . . . . . . A 21 VAL H . 30072 1 100 . 1 1 21 21 VAL C C 13 176.698 . . . . . . A 21 VAL C . 30072 1 101 . 1 1 21 21 VAL CA C 13 63.446 . . . . . . A 21 VAL CA . 30072 1 102 . 1 1 21 21 VAL CB C 13 32.657 . . . . . . A 21 VAL CB . 30072 1 103 . 1 1 21 21 VAL N N 15 116.285 . . . . . . A 21 VAL N . 30072 1 104 . 1 1 22 22 ASP H H 1 8.249 . . . . . . A 22 ASP H . 30072 1 105 . 1 1 22 22 ASP C C 13 177.192 . . . . . . A 22 ASP C . 30072 1 106 . 1 1 22 22 ASP CA C 13 52.250 . . . . . . A 22 ASP CA . 30072 1 107 . 1 1 22 22 ASP CB C 13 39.030 . . . . . . A 22 ASP CB . 30072 1 108 . 1 1 22 22 ASP N N 15 121.879 . . . . . . A 22 ASP N . 30072 1 109 . 1 1 23 23 THR H H 1 7.778 . . . . . . A 23 THR H . 30072 1 110 . 1 1 23 23 THR C C 13 176.835 . . . . . . A 23 THR C . 30072 1 111 . 1 1 23 23 THR CA C 13 64.610 . . . . . . A 23 THR CA . 30072 1 112 . 1 1 23 23 THR CB C 13 68.494 . . . . . . A 23 THR CB . 30072 1 113 . 1 1 23 23 THR N N 15 116.234 . . . . . . A 23 THR N . 30072 1 114 . 1 1 24 24 ASP H H 1 8.949 . . . . . . A 24 ASP H . 30072 1 115 . 1 1 24 24 ASP C C 13 176.846 . . . . . . A 24 ASP C . 30072 1 116 . 1 1 24 24 ASP CA C 13 54.628 . . . . . . A 24 ASP CA . 30072 1 117 . 1 1 24 24 ASP CB C 13 40.573 . . . . . . A 24 ASP CB . 30072 1 118 . 1 1 24 24 ASP N N 15 120.211 . . . . . . A 24 ASP N . 30072 1 119 . 1 1 25 25 GLY H H 1 7.688 . . . . . . A 25 GLY H . 30072 1 120 . 1 1 25 25 GLY C C 13 176.144 . . . . . . A 25 GLY C . 30072 1 121 . 1 1 25 25 GLY CA C 13 47.213 . . . . . . A 25 GLY CA . 30072 1 122 . 1 1 25 25 GLY N N 15 109.921 . . . . . . A 25 GLY N . 30072 1 123 . 1 1 26 26 ASN H H 1 10.161 . . . . . . A 26 ASN H . 30072 1 124 . 1 1 26 26 ASN C C 13 177.016 . . . . . . A 26 ASN C . 30072 1 125 . 1 1 26 26 ASN CA C 13 54.894 . . . . . . A 26 ASN CA . 30072 1 126 . 1 1 26 26 ASN CB C 13 38.577 . . . . . . A 26 ASN CB . 30072 1 127 . 1 1 26 26 ASN N N 15 121.250 . . . . . . A 26 ASN N . 30072 1 128 . 1 1 27 27 GLY H H 1 10.983 . . . . . . A 27 GLY H . 30072 1 129 . 1 1 27 27 GLY C C 13 173.555 . . . . . . A 27 GLY C . 30072 1 130 . 1 1 27 27 GLY CA C 13 44.998 . . . . . . A 27 GLY CA . 30072 1 131 . 1 1 27 27 GLY N N 15 110.680 . . . . . . A 27 GLY N . 30072 1 132 . 1 1 28 28 TYR H H 1 7.340 . . . . . . A 28 TYR H . 30072 1 133 . 1 1 28 28 TYR C C 13 173.419 . . . . . . A 28 TYR C . 30072 1 134 . 1 1 28 28 TYR CA C 13 56.061 . . . . . . A 28 TYR CA . 30072 1 135 . 1 1 28 28 TYR CB C 13 40.901 . . . . . . A 28 TYR CB . 30072 1 136 . 1 1 28 28 TYR N N 15 116.184 . . . . . . A 28 TYR N . 30072 1 137 . 1 1 29 29 ILE H H 1 8.835 . . . . . . A 29 ILE H . 30072 1 138 . 1 1 29 29 ILE C C 13 175.222 . . . . . . A 29 ILE C . 30072 1 139 . 1 1 29 29 ILE CA C 13 59.385 . . . . . . A 29 ILE CA . 30072 1 140 . 1 1 29 29 ILE CB C 13 41.207 . . . . . . A 29 ILE CB . 30072 1 141 . 1 1 29 29 ILE N N 15 113.403 . . . . . . A 29 ILE N . 30072 1 142 . 1 1 30 30 SER H H 1 9.131 . . . . . . A 30 SER H . 30072 1 143 . 1 1 30 30 SER C C 13 176.185 . . . . . . A 30 SER C . 30072 1 144 . 1 1 30 30 SER CA C 13 57.791 . . . . . . A 30 SER CA . 30072 1 145 . 1 1 30 30 SER CB C 13 65.233 . . . . . . A 30 SER CB . 30072 1 146 . 1 1 30 30 SER N N 15 117.855 . . . . . . A 30 SER N . 30072 1 147 . 1 1 31 31 PHE H H 1 8.400 . . . . . . A 31 PHE H . 30072 1 148 . 1 1 31 31 PHE C C 13 178.330 . . . . . . A 31 PHE C . 30072 1 149 . 1 1 31 31 PHE CA C 13 59.816 . . . . . . A 31 PHE CA . 30072 1 150 . 1 1 31 31 PHE CB C 13 37.752 . . . . . . A 31 PHE CB . 30072 1 151 . 1 1 31 31 PHE N N 15 121.046 . . . . . . A 31 PHE N . 30072 1 152 . 1 1 32 32 ASN H H 1 8.542 . . . . . . A 32 ASN H . 30072 1 153 . 1 1 32 32 ASN C C 13 176.648 . . . . . . A 32 ASN C . 30072 1 154 . 1 1 32 32 ASN CA C 13 55.649 . . . . . . A 32 ASN CA . 30072 1 155 . 1 1 32 32 ASN CB C 13 37.837 . . . . . . A 32 ASN CB . 30072 1 156 . 1 1 32 32 ASN N N 15 116.118 . . . . . . A 32 ASN N . 30072 1 157 . 1 1 33 33 GLU H H 1 7.768 . . . . . . A 33 GLU H . 30072 1 158 . 1 1 33 33 GLU C C 13 176.872 . . . . . . A 33 GLU C . 30072 1 159 . 1 1 33 33 GLU CA C 13 57.083 . . . . . . A 33 GLU CA . 30072 1 160 . 1 1 33 33 GLU CB C 13 30.398 . . . . . . A 33 GLU CB . 30072 1 161 . 1 1 33 33 GLU N N 15 118.970 . . . . . . A 33 GLU N . 30072 1 162 . 1 1 34 34 LEU H H 1 7.642 . . . . . . A 34 LEU H . 30072 1 163 . 1 1 34 34 LEU C C 13 177.895 . . . . . . A 34 LEU C . 30072 1 164 . 1 1 34 34 LEU CA C 13 58.215 . . . . . . A 34 LEU CA . 30072 1 165 . 1 1 34 34 LEU CB C 13 41.657 . . . . . . A 34 LEU CB . 30072 1 166 . 1 1 34 34 LEU N N 15 121.370 . . . . . . A 34 LEU N . 30072 1 167 . 1 1 35 35 ASN H H 1 8.487 . . . . . . A 35 ASN H . 30072 1 168 . 1 1 35 35 ASN C C 13 177.761 . . . . . . A 35 ASN C . 30072 1 169 . 1 1 35 35 ASN CA C 13 57.109 . . . . . . A 35 ASN CA . 30072 1 170 . 1 1 35 35 ASN CB C 13 38.194 . . . . . . A 35 ASN CB . 30072 1 171 . 1 1 35 35 ASN N N 15 116.212 . . . . . . A 35 ASN N . 30072 1 172 . 1 1 36 36 ASP H H 1 7.850 . . . . . . A 36 ASP H . 30072 1 173 . 1 1 36 36 ASP C C 13 178.841 . . . . . . A 36 ASP C . 30072 1 174 . 1 1 36 36 ASP CA C 13 57.315 . . . . . . A 36 ASP CA . 30072 1 175 . 1 1 36 36 ASP CB C 13 40.016 . . . . . . A 36 ASP CB . 30072 1 176 . 1 1 36 36 ASP N N 15 119.424 . . . . . . A 36 ASP N . 30072 1 177 . 1 1 37 37 LEU H H 1 8.019 . . . . . . A 37 LEU H . 30072 1 178 . 1 1 37 37 LEU C C 13 177.876 . . . . . . A 37 LEU C . 30072 1 179 . 1 1 37 37 LEU CA C 13 57.899 . . . . . . A 37 LEU CA . 30072 1 180 . 1 1 37 37 LEU CB C 13 41.133 . . . . . . A 37 LEU CB . 30072 1 181 . 1 1 37 37 LEU N N 15 123.531 . . . . . . A 37 LEU N . 30072 1 182 . 1 1 38 38 PHE H H 1 8.349 . . . . . . A 38 PHE H . 30072 1 183 . 1 1 38 38 PHE C C 13 178.393 . . . . . . A 38 PHE C . 30072 1 184 . 1 1 38 38 PHE CA C 13 61.989 . . . . . . A 38 PHE CA . 30072 1 185 . 1 1 38 38 PHE CB C 13 37.255 . . . . . . A 38 PHE CB . 30072 1 186 . 1 1 38 38 PHE N N 15 118.153 . . . . . . A 38 PHE N . 30072 1 187 . 1 1 39 39 LYS H H 1 7.949 . . . . . . A 39 LYS H . 30072 1 188 . 1 1 39 39 LYS C C 13 180.158 . . . . . . A 39 LYS C . 30072 1 189 . 1 1 39 39 LYS CA C 13 59.828 . . . . . . A 39 LYS CA . 30072 1 190 . 1 1 39 39 LYS CB C 13 32.370 . . . . . . A 39 LYS CB . 30072 1 191 . 1 1 39 39 LYS N N 15 118.018 . . . . . . A 39 LYS N . 30072 1 192 . 1 1 40 40 ALA H H 1 8.148 . . . . . . A 40 ALA H . 30072 1 193 . 1 1 40 40 ALA C C 13 178.568 . . . . . . A 40 ALA C . 30072 1 194 . 1 1 40 40 ALA CA C 13 54.581 . . . . . . A 40 ALA CA . 30072 1 195 . 1 1 40 40 ALA CB C 13 18.099 . . . . . . A 40 ALA CB . 30072 1 196 . 1 1 40 40 ALA N N 15 123.625 . . . . . . A 40 ALA N . 30072 1 197 . 1 1 41 41 ALA H H 1 8.092 . . . . . . A 41 ALA H . 30072 1 198 . 1 1 41 41 ALA C C 13 175.289 . . . . . . A 41 ALA C . 30072 1 199 . 1 1 41 41 ALA CA C 13 51.797 . . . . . . A 41 ALA CA . 30072 1 200 . 1 1 41 41 ALA CB C 13 18.421 . . . . . . A 41 ALA CB . 30072 1 201 . 1 1 41 41 ALA N N 15 118.856 . . . . . . A 41 ALA N . 30072 1 202 . 1 1 42 42 CYS H H 1 8.063 . . . . . . A 42 CYS H . 30072 1 203 . 1 1 42 42 CYS C C 13 173.847 . . . . . . A 42 CYS C . 30072 1 204 . 1 1 42 42 CYS CA C 13 59.863 . . . . . . A 42 CYS CA . 30072 1 205 . 1 1 42 42 CYS CB C 13 25.326 . . . . . . A 42 CYS CB . 30072 1 206 . 1 1 42 42 CYS N N 15 112.991 . . . . . . A 42 CYS N . 30072 1 207 . 1 1 43 43 LEU H H 1 8.323 . . . . . . A 43 LEU H . 30072 1 208 . 1 1 43 43 LEU C C 13 173.781 . . . . . . A 43 LEU C . 30072 1 209 . 1 1 43 43 LEU CA C 13 52.345 . . . . . . A 43 LEU CA . 30072 1 210 . 1 1 43 43 LEU CB C 13 43.244 . . . . . . A 43 LEU CB . 30072 1 211 . 1 1 43 43 LEU N N 15 121.165 . . . . . . A 43 LEU N . 30072 1 212 . 1 1 44 44 PRO C C 13 176.326 . . . . . . A 44 PRO C . 30072 1 213 . 1 1 44 44 PRO CA C 13 62.762 . . . . . . A 44 PRO CA . 30072 1 214 . 1 1 44 44 PRO CB C 13 30.697 . . . . . . A 44 PRO CB . 30072 1 215 . 1 1 45 45 LEU H H 1 8.011 . . . . . . A 45 LEU H . 30072 1 216 . 1 1 45 45 LEU C C 13 174.641 . . . . . . A 45 LEU C . 30072 1 217 . 1 1 45 45 LEU CA C 13 52.117 . . . . . . A 45 LEU CA . 30072 1 218 . 1 1 45 45 LEU CB C 13 43.721 . . . . . . A 45 LEU CB . 30072 1 219 . 1 1 45 45 LEU N N 15 124.080 . . . . . . A 45 LEU N . 30072 1 220 . 1 1 46 46 PRO C C 13 177.999 . . . . . . A 46 PRO C . 30072 1 221 . 1 1 46 46 PRO CA C 13 62.265 . . . . . . A 46 PRO CA . 30072 1 222 . 1 1 46 46 PRO CB C 13 32.503 . . . . . . A 46 PRO CB . 30072 1 223 . 1 1 47 47 GLY H H 1 8.844 . . . . . . A 47 GLY H . 30072 1 224 . 1 1 47 47 GLY C C 13 177.045 . . . . . . A 47 GLY C . 30072 1 225 . 1 1 47 47 GLY CA C 13 47.630 . . . . . . A 47 GLY CA . 30072 1 226 . 1 1 47 47 GLY N N 15 111.007 . . . . . . A 47 GLY N . 30072 1 227 . 1 1 48 48 TYR H H 1 8.374 . . . . . . A 48 TYR H . 30072 1 228 . 1 1 48 48 TYR C C 13 177.232 . . . . . . A 48 TYR C . 30072 1 229 . 1 1 48 48 TYR CA C 13 59.648 . . . . . . A 48 TYR CA . 30072 1 230 . 1 1 48 48 TYR CB C 13 36.603 . . . . . . A 48 TYR CB . 30072 1 231 . 1 1 48 48 TYR N N 15 118.400 . . . . . . A 48 TYR N . 30072 1 232 . 1 1 49 49 ARG H H 1 6.905 . . . . . . A 49 ARG H . 30072 1 233 . 1 1 49 49 ARG C C 13 177.672 . . . . . . A 49 ARG C . 30072 1 234 . 1 1 49 49 ARG CA C 13 56.682 . . . . . . A 49 ARG CA . 30072 1 235 . 1 1 49 49 ARG CB C 13 29.225 . . . . . . A 49 ARG CB . 30072 1 236 . 1 1 49 49 ARG N N 15 122.192 . . . . . . A 49 ARG N . 30072 1 237 . 1 1 50 50 VAL H H 1 7.507 . . . . . . A 50 VAL H . 30072 1 238 . 1 1 50 50 VAL C C 13 178.221 . . . . . . A 50 VAL C . 30072 1 239 . 1 1 50 50 VAL CA C 13 66.932 . . . . . . A 50 VAL CA . 30072 1 240 . 1 1 50 50 VAL CB C 13 31.506 . . . . . . A 50 VAL CB . 30072 1 241 . 1 1 50 50 VAL N N 15 119.682 . . . . . . A 50 VAL N . 30072 1 242 . 1 1 51 51 ARG H H 1 7.958 . . . . . . A 51 ARG H . 30072 1 243 . 1 1 51 51 ARG C C 13 177.668 . . . . . . A 51 ARG C . 30072 1 244 . 1 1 51 51 ARG CA C 13 59.303 . . . . . . A 51 ARG CA . 30072 1 245 . 1 1 51 51 ARG CB C 13 29.447 . . . . . . A 51 ARG CB . 30072 1 246 . 1 1 51 51 ARG N N 15 120.158 . . . . . . A 51 ARG N . 30072 1 247 . 1 1 52 52 GLU H H 1 7.686 . . . . . . A 52 GLU H . 30072 1 248 . 1 1 52 52 GLU C C 13 179.155 . . . . . . A 52 GLU C . 30072 1 249 . 1 1 52 52 GLU CA C 13 59.408 . . . . . . A 52 GLU CA . 30072 1 250 . 1 1 52 52 GLU CB C 13 29.966 . . . . . . A 52 GLU CB . 30072 1 251 . 1 1 52 52 GLU N N 15 119.439 . . . . . . A 52 GLU N . 30072 1 252 . 1 1 53 53 ILE H H 1 8.190 . . . . . . A 53 ILE H . 30072 1 253 . 1 1 53 53 ILE C C 13 178.572 . . . . . . A 53 ILE C . 30072 1 254 . 1 1 53 53 ILE CA C 13 64.923 . . . . . . A 53 ILE CA . 30072 1 255 . 1 1 53 53 ILE CB C 13 38.452 . . . . . . A 53 ILE CB . 30072 1 256 . 1 1 53 53 ILE N N 15 119.344 . . . . . . A 53 ILE N . 30072 1 257 . 1 1 54 54 THR H H 1 8.214 . . . . . . A 54 THR H . 30072 1 258 . 1 1 54 54 THR C C 13 176.429 . . . . . . A 54 THR C . 30072 1 259 . 1 1 54 54 THR CA C 13 66.854 . . . . . . A 54 THR CA . 30072 1 260 . 1 1 54 54 THR CB C 13 68.201 . . . . . . A 54 THR CB . 30072 1 261 . 1 1 54 54 THR N N 15 113.811 . . . . . . A 54 THR N . 30072 1 262 . 1 1 55 55 GLU H H 1 8.482 . . . . . . A 55 GLU H . 30072 1 263 . 1 1 55 55 GLU C C 13 179.596 . . . . . . A 55 GLU C . 30072 1 264 . 1 1 55 55 GLU CA C 13 59.535 . . . . . . A 55 GLU CA . 30072 1 265 . 1 1 55 55 GLU CB C 13 29.128 . . . . . . A 55 GLU CB . 30072 1 266 . 1 1 55 55 GLU N N 15 121.469 . . . . . . A 55 GLU N . 30072 1 267 . 1 1 56 56 ASN H H 1 8.086 . . . . . . A 56 ASN H . 30072 1 268 . 1 1 56 56 ASN C C 13 177.671 . . . . . . A 56 ASN C . 30072 1 269 . 1 1 56 56 ASN CA C 13 56.102 . . . . . . A 56 ASN CA . 30072 1 270 . 1 1 56 56 ASN CB C 13 38.604 . . . . . . A 56 ASN CB . 30072 1 271 . 1 1 56 56 ASN N N 15 118.641 . . . . . . A 56 ASN N . 30072 1 272 . 1 1 57 57 LEU H H 1 8.206 . . . . . . A 57 LEU H . 30072 1 273 . 1 1 57 57 LEU C C 13 179.697 . . . . . . A 57 LEU C . 30072 1 274 . 1 1 57 57 LEU CA C 13 57.594 . . . . . . A 57 LEU CA . 30072 1 275 . 1 1 57 57 LEU CB C 13 42.124 . . . . . . A 57 LEU CB . 30072 1 276 . 1 1 57 57 LEU N N 15 120.801 . . . . . . A 57 LEU N . 30072 1 277 . 1 1 58 58 MET H H 1 8.188 . . . . . . A 58 MET H . 30072 1 278 . 1 1 58 58 MET C C 13 178.150 . . . . . . A 58 MET C . 30072 1 279 . 1 1 58 58 MET CA C 13 57.886 . . . . . . A 58 MET CA . 30072 1 280 . 1 1 58 58 MET CB C 13 32.445 . . . . . . A 58 MET CB . 30072 1 281 . 1 1 58 58 MET N N 15 117.865 . . . . . . A 58 MET N . 30072 1 282 . 1 1 59 59 ALA H H 1 7.936 . . . . . . A 59 ALA H . 30072 1 283 . 1 1 59 59 ALA C C 13 179.469 . . . . . . A 59 ALA C . 30072 1 284 . 1 1 59 59 ALA CA C 13 54.204 . . . . . . A 59 ALA CA . 30072 1 285 . 1 1 59 59 ALA CB C 13 18.918 . . . . . . A 59 ALA CB . 30072 1 286 . 1 1 59 59 ALA N N 15 121.504 . . . . . . A 59 ALA N . 30072 1 287 . 1 1 60 60 THR H H 1 7.931 . . . . . . A 60 THR H . 30072 1 288 . 1 1 60 60 THR C C 13 175.848 . . . . . . A 60 THR C . 30072 1 289 . 1 1 60 60 THR CA C 13 62.727 . . . . . . A 60 THR CA . 30072 1 290 . 1 1 60 60 THR CB C 13 69.851 . . . . . . A 60 THR CB . 30072 1 291 . 1 1 60 60 THR N N 15 108.221 . . . . . . A 60 THR N . 30072 1 292 . 1 1 61 61 GLY H H 1 7.900 . . . . . . A 61 GLY H . 30072 1 293 . 1 1 61 61 GLY C C 13 174.274 . . . . . . A 61 GLY C . 30072 1 294 . 1 1 61 61 GLY CA C 13 46.062 . . . . . . A 61 GLY CA . 30072 1 295 . 1 1 61 61 GLY N N 15 109.909 . . . . . . A 61 GLY N . 30072 1 296 . 1 1 62 62 ASP H H 1 8.222 . . . . . . A 62 ASP H . 30072 1 297 . 1 1 62 62 ASP C C 13 175.841 . . . . . . A 62 ASP C . 30072 1 298 . 1 1 62 62 ASP CA C 13 54.811 . . . . . . A 62 ASP CA . 30072 1 299 . 1 1 62 62 ASP CB C 13 41.701 . . . . . . A 62 ASP CB . 30072 1 300 . 1 1 62 62 ASP N N 15 119.745 . . . . . . A 62 ASP N . 30072 1 301 . 1 1 63 63 LEU H H 1 7.882 . . . . . . A 63 LEU H . 30072 1 302 . 1 1 63 63 LEU C C 13 177.165 . . . . . . A 63 LEU C . 30072 1 303 . 1 1 63 63 LEU CA C 13 54.440 . . . . . . A 63 LEU CA . 30072 1 304 . 1 1 63 63 LEU CB C 13 43.057 . . . . . . A 63 LEU CB . 30072 1 305 . 1 1 63 63 LEU N N 15 119.899 . . . . . . A 63 LEU N . 30072 1 306 . 1 1 64 64 ASP H H 1 9.344 . . . . . . A 64 ASP H . 30072 1 307 . 1 1 64 64 ASP C C 13 177.070 . . . . . . A 64 ASP C . 30072 1 308 . 1 1 64 64 ASP CA C 13 55.942 . . . . . . A 64 ASP CA . 30072 1 309 . 1 1 64 64 ASP CB C 13 41.640 . . . . . . A 64 ASP CB . 30072 1 310 . 1 1 64 64 ASP N N 15 124.037 . . . . . . A 64 ASP N . 30072 1 311 . 1 1 65 65 GLN H H 1 8.835 . . . . . . A 65 GLN H . 30072 1 312 . 1 1 65 65 GLN C C 13 174.805 . . . . . . A 65 GLN C . 30072 1 313 . 1 1 65 65 GLN CA C 13 55.663 . . . . . . A 65 GLN CA . 30072 1 314 . 1 1 65 65 GLN CB C 13 30.373 . . . . . . A 65 GLN CB . 30072 1 315 . 1 1 65 65 GLN N N 15 118.728 . . . . . . A 65 GLN N . 30072 1 316 . 1 1 66 66 ASP H H 1 8.265 . . . . . . A 66 ASP H . 30072 1 317 . 1 1 66 66 ASP C C 13 177.286 . . . . . . A 66 ASP C . 30072 1 318 . 1 1 66 66 ASP CA C 13 54.973 . . . . . . A 66 ASP CA . 30072 1 319 . 1 1 66 66 ASP CB C 13 40.879 . . . . . . A 66 ASP CB . 30072 1 320 . 1 1 66 66 ASP N N 15 120.379 . . . . . . A 66 ASP N . 30072 1 321 . 1 1 67 67 GLY H H 1 7.779 . . . . . . A 67 GLY H . 30072 1 322 . 1 1 67 67 GLY C C 13 178.224 . . . . . . A 67 GLY C . 30072 1 323 . 1 1 67 67 GLY CA C 13 45.539 . . . . . . A 67 GLY CA . 30072 1 324 . 1 1 67 67 GLY N N 15 109.192 . . . . . . A 67 GLY N . 30072 1 325 . 1 1 68 68 ARG H H 1 7.960 . . . . . . A 68 ARG H . 30072 1 326 . 1 1 68 68 ARG C C 13 174.472 . . . . . . A 68 ARG C . 30072 1 327 . 1 1 68 68 ARG CA C 13 54.817 . . . . . . A 68 ARG CA . 30072 1 328 . 1 1 68 68 ARG CB C 13 33.597 . . . . . . A 68 ARG CB . 30072 1 329 . 1 1 68 68 ARG N N 15 120.445 . . . . . . A 68 ARG N . 30072 1 330 . 1 1 69 69 ILE H H 1 9.136 . . . . . . A 69 ILE H . 30072 1 331 . 1 1 69 69 ILE C C 13 175.474 . . . . . . A 69 ILE C . 30072 1 332 . 1 1 69 69 ILE CA C 13 59.890 . . . . . . A 69 ILE CA . 30072 1 333 . 1 1 69 69 ILE CB C 13 41.125 . . . . . . A 69 ILE CB . 30072 1 334 . 1 1 69 69 ILE N N 15 119.784 . . . . . . A 69 ILE N . 30072 1 335 . 1 1 70 70 SER H H 1 9.513 . . . . . . A 70 SER H . 30072 1 336 . 1 1 70 70 SER C C 13 174.815 . . . . . . A 70 SER C . 30072 1 337 . 1 1 70 70 SER CA C 13 57.270 . . . . . . A 70 SER CA . 30072 1 338 . 1 1 70 70 SER CB C 13 65.760 . . . . . . A 70 SER CB . 30072 1 339 . 1 1 70 70 SER N N 15 123.577 . . . . . . A 70 SER N . 30072 1 340 . 1 1 71 71 PHE H H 1 8.399 . . . . . . A 71 PHE H . 30072 1 341 . 1 1 71 71 PHE C C 13 176.296 . . . . . . A 71 PHE C . 30072 1 342 . 1 1 71 71 PHE CA C 13 62.545 . . . . . . A 71 PHE CA . 30072 1 343 . 1 1 71 71 PHE CB C 13 38.268 . . . . . . A 71 PHE CB . 30072 1 344 . 1 1 71 71 PHE N N 15 121.796 . . . . . . A 71 PHE N . 30072 1 345 . 1 1 72 72 ASP H H 1 8.345 . . . . . . A 72 ASP H . 30072 1 346 . 1 1 72 72 ASP C C 13 179.476 . . . . . . A 72 ASP C . 30072 1 347 . 1 1 72 72 ASP CA C 13 57.497 . . . . . . A 72 ASP CA . 30072 1 348 . 1 1 72 72 ASP CB C 13 40.599 . . . . . . A 72 ASP CB . 30072 1 349 . 1 1 72 72 ASP N N 15 116.742 . . . . . . A 72 ASP N . 30072 1 350 . 1 1 73 73 GLU H H 1 7.770 . . . . . . A 73 GLU H . 30072 1 351 . 1 1 73 73 GLU C C 13 178.518 . . . . . . A 73 GLU C . 30072 1 352 . 1 1 73 73 GLU CA C 13 59.156 . . . . . . A 73 GLU CA . 30072 1 353 . 1 1 73 73 GLU CB C 13 29.500 . . . . . . A 73 GLU CB . 30072 1 354 . 1 1 73 73 GLU N N 15 119.976 . . . . . . A 73 GLU N . 30072 1 355 . 1 1 74 74 PHE H H 1 8.597 . . . . . . A 74 PHE H . 30072 1 356 . 1 1 74 74 PHE C C 13 176.320 . . . . . . A 74 PHE C . 30072 1 357 . 1 1 74 74 PHE CA C 13 60.411 . . . . . . A 74 PHE CA . 30072 1 358 . 1 1 74 74 PHE CB C 13 38.235 . . . . . . A 74 PHE CB . 30072 1 359 . 1 1 74 74 PHE N N 15 121.208 . . . . . . A 74 PHE N . 30072 1 360 . 1 1 75 75 ILE H H 1 8.019 . . . . . . A 75 ILE H . 30072 1 361 . 1 1 75 75 ILE C C 13 177.583 . . . . . . A 75 ILE C . 30072 1 362 . 1 1 75 75 ILE CA C 13 62.916 . . . . . . A 75 ILE CA . 30072 1 363 . 1 1 75 75 ILE CB C 13 35.610 . . . . . . A 75 ILE CB . 30072 1 364 . 1 1 75 75 ILE N N 15 118.526 . . . . . . A 75 ILE N . 30072 1 365 . 1 1 76 76 LYS H H 1 7.165 . . . . . . A 76 LYS H . 30072 1 366 . 1 1 76 76 LYS C C 13 179.744 . . . . . . A 76 LYS C . 30072 1 367 . 1 1 76 76 LYS CA C 13 59.900 . . . . . . A 76 LYS CA . 30072 1 368 . 1 1 76 76 LYS CB C 13 32.268 . . . . . . A 76 LYS CB . 30072 1 369 . 1 1 76 76 LYS N N 15 119.195 . . . . . . A 76 LYS N . 30072 1 370 . 1 1 77 77 ILE H H 1 7.853 . . . . . . A 77 ILE H . 30072 1 371 . 1 1 77 77 ILE C C 13 178.032 . . . . . . A 77 ILE C . 30072 1 372 . 1 1 77 77 ILE CA C 13 64.512 . . . . . . A 77 ILE CA . 30072 1 373 . 1 1 77 77 ILE CB C 13 38.596 . . . . . . A 77 ILE CB . 30072 1 374 . 1 1 77 77 ILE N N 15 120.076 . . . . . . A 77 ILE N . 30072 1 375 . 1 1 78 78 PHE H H 1 8.621 . . . . . . A 78 PHE H . 30072 1 376 . 1 1 78 78 PHE C C 13 177.446 . . . . . . A 78 PHE C . 30072 1 377 . 1 1 78 78 PHE CA C 13 61.598 . . . . . . A 78 PHE CA . 30072 1 378 . 1 1 78 78 PHE CB C 13 39.361 . . . . . . A 78 PHE CB . 30072 1 379 . 1 1 78 78 PHE N N 15 120.215 . . . . . . A 78 PHE N . 30072 1 380 . 1 1 79 79 HIS H H 1 8.417 . . . . . . A 79 HIS H . 30072 1 381 . 1 1 79 79 HIS C C 13 176.895 . . . . . . A 79 HIS C . 30072 1 382 . 1 1 79 79 HIS CA C 13 58.500 . . . . . . A 79 HIS CA . 30072 1 383 . 1 1 79 79 HIS CB C 13 29.967 . . . . . . A 79 HIS CB . 30072 1 384 . 1 1 79 79 HIS N N 15 116.414 . . . . . . A 79 HIS N . 30072 1 385 . 1 1 80 80 GLY H H 1 7.792 . . . . . . A 80 GLY H . 30072 1 386 . 1 1 80 80 GLY C C 13 174.321 . . . . . . A 80 GLY C . 30072 1 387 . 1 1 80 80 GLY CA C 13 45.699 . . . . . . A 80 GLY CA . 30072 1 388 . 1 1 80 80 GLY N N 15 106.257 . . . . . . A 80 GLY N . 30072 1 389 . 1 1 81 81 LEU H H 1 7.423 . . . . . . A 81 LEU H . 30072 1 390 . 1 1 81 81 LEU C C 13 176.316 . . . . . . A 81 LEU C . 30072 1 391 . 1 1 81 81 LEU CA C 13 55.015 . . . . . . A 81 LEU CA . 30072 1 392 . 1 1 81 81 LEU CB C 13 42.628 . . . . . . A 81 LEU CB . 30072 1 393 . 1 1 81 81 LEU N N 15 120.397 . . . . . . A 81 LEU N . 30072 1 394 . 1 1 82 82 LYS H H 1 7.318 . . . . . . A 82 LYS H . 30072 1 395 . 1 1 82 82 LYS C C 13 181.191 . . . . . . A 82 LYS C . 30072 1 396 . 1 1 82 82 LYS CA C 13 57.831 . . . . . . A 82 LYS CA . 30072 1 397 . 1 1 82 82 LYS CB C 13 33.279 . . . . . . A 82 LYS CB . 30072 1 398 . 1 1 82 82 LYS N N 15 125.340 . . . . . . A 82 LYS N . 30072 1 stop_ save_