################################### # 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 52570 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name shift_list_2 _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' . . . 52570 1 2 '3D HNCACB' . . . 52570 1 3 '3D HN(CO)CACB' . . . 52570 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 3 $software_3 . . 52570 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 GLN CA C 13 59.145 0.001 . 1 . . . . . 202 GLN CA . 52570 1 2 . 1 . 1 2 2 GLN CB C 13 26.725 0.018 . 1 . . . . . 202 GLN CB . 52570 1 3 . 1 . 1 3 3 PHE H H 1 9.538 0.003 . 1 . . . . . 203 PHE H . 52570 1 4 . 1 . 1 3 3 PHE CA C 13 58.965 0.000 . 1 . . . . . 203 PHE CA . 52570 1 5 . 1 . 1 3 3 PHE CB C 13 35.330 0.000 . 1 . . . . . 203 PHE CB . 52570 1 6 . 1 . 1 3 3 PHE N N 15 116.155 0.030 . 1 . . . . . 203 PHE N . 52570 1 7 . 1 . 1 4 4 LYS CA C 13 54.351 0.001 . 1 . . . . . 204 LYS CA . 52570 1 8 . 1 . 1 4 4 LYS CB C 13 31.992 0.002 . 1 . . . . . 204 LYS CB . 52570 1 9 . 1 . 1 5 5 VAL H H 1 8.234 0.001 . 1 . . . . . 205 VAL H . 52570 1 10 . 1 . 1 5 5 VAL CA C 13 59.542 0.046 . 1 . . . . . 205 VAL CA . 52570 1 11 . 1 . 1 5 5 VAL CB C 13 31.653 0.109 . 1 . . . . . 205 VAL CB . 52570 1 12 . 1 . 1 5 5 VAL N N 15 120.412 0.014 . 1 . . . . . 205 VAL N . 52570 1 13 . 1 . 1 6 6 TYR H H 1 8.901 0.005 . 1 . . . . . 206 TYR H . 52570 1 14 . 1 . 1 6 6 TYR CA C 13 55.602 0.077 . 1 . . . . . 206 TYR CA . 52570 1 15 . 1 . 1 6 6 TYR CB C 13 43.032 0.026 . 1 . . . . . 206 TYR CB . 52570 1 16 . 1 . 1 6 6 TYR N N 15 124.541 0.012 . 1 . . . . . 206 TYR N . 52570 1 17 . 1 . 1 7 7 THR H H 1 7.916 0.002 . 1 . . . . . 207 THR H . 52570 1 18 . 1 . 1 7 7 THR CA C 13 60.963 0.000 . 1 . . . . . 207 THR CA . 52570 1 19 . 1 . 1 7 7 THR CB C 13 69.313 0.000 . 1 . . . . . 207 THR CB . 52570 1 20 . 1 . 1 7 7 THR N N 15 110.149 0.020 . 1 . . . . . 207 THR N . 52570 1 21 . 1 . 1 8 8 TYR CA C 13 52.143 0.165 . 1 . . . . . 208 TYR CA . 52570 1 22 . 1 . 1 8 8 TYR CB C 13 39.538 0.027 . 1 . . . . . 208 TYR CB . 52570 1 23 . 1 . 1 9 9 LYS H H 1 8.824 0.003 . 1 . . . . . 209 LYS H . 52570 1 24 . 1 . 1 9 9 LYS CA C 13 56.348 0.064 . 1 . . . . . 209 LYS CA . 52570 1 25 . 1 . 1 9 9 LYS CB C 13 30.780 0.054 . 1 . . . . . 209 LYS CB . 52570 1 26 . 1 . 1 9 9 LYS N N 15 126.292 0.035 . 1 . . . . . 209 LYS N . 52570 1 27 . 1 . 1 10 10 ARG H H 1 6.191 0.003 . 1 . . . . . 210 ARG H . 52570 1 28 . 1 . 1 10 10 ARG CA C 13 54.290 0.116 . 1 . . . . . 210 ARG CA . 52570 1 29 . 1 . 1 10 10 ARG CB C 13 31.499 0.014 . 1 . . . . . 210 ARG CB . 52570 1 30 . 1 . 1 10 10 ARG N N 15 117.196 0.012 . 1 . . . . . 210 ARG N . 52570 1 31 . 1 . 1 11 11 GLU H H 1 8.310 0.004 . 1 . . . . . 211 GLU H . 52570 1 32 . 1 . 1 11 11 GLU CA C 13 56.585 0.000 . 1 . . . . . 211 GLU CA . 52570 1 33 . 1 . 1 11 11 GLU CB C 13 28.274 0.014 . 1 . . . . . 211 GLU CB . 52570 1 34 . 1 . 1 11 11 GLU N N 15 122.201 0.040 . 1 . . . . . 211 GLU N . 52570 1 35 . 1 . 1 12 12 SER H H 1 7.967 0.001 . 1 . . . . . 212 SER H . 52570 1 36 . 1 . 1 12 12 SER CA C 13 56.403 0.006 . 1 . . . . . 212 SER CA . 52570 1 37 . 1 . 1 12 12 SER CB C 13 62.414 0.109 . 1 . . . . . 212 SER CB . 52570 1 38 . 1 . 1 12 12 SER N N 15 120.178 0.007 . 1 . . . . . 212 SER N . 52570 1 39 . 1 . 1 13 13 ARG H H 1 8.976 0.002 . 1 . . . . . 213 ARG H . 52570 1 40 . 1 . 1 13 13 ARG CA C 13 57.302 0.063 . 1 . . . . . 213 ARG CA . 52570 1 41 . 1 . 1 13 13 ARG CB C 13 28.557 0.014 . 1 . . . . . 213 ARG CB . 52570 1 42 . 1 . 1 13 13 ARG N N 15 123.196 0.010 . 1 . . . . . 213 ARG N . 52570 1 43 . 1 . 1 14 14 TYR H H 1 8.871 0.002 . 1 . . . . . 214 TYR H . 52570 1 44 . 1 . 1 14 14 TYR CA C 13 58.649 0.063 . 1 . . . . . 214 TYR CA . 52570 1 45 . 1 . 1 14 14 TYR CB C 13 38.505 0.048 . 1 . . . . . 214 TYR CB . 52570 1 46 . 1 . 1 14 14 TYR N N 15 119.467 0.011 . 1 . . . . . 214 TYR N . 52570 1 47 . 1 . 1 15 15 ARG H H 1 10.038 0.003 . 1 . . . . . 215 ARG H . 52570 1 48 . 1 . 1 15 15 ARG CA C 13 55.833 0.104 . 1 . . . . . 215 ARG CA . 52570 1 49 . 1 . 1 15 15 ARG CB C 13 31.634 0.000 . 1 . . . . . 215 ARG CB . 52570 1 50 . 1 . 1 15 15 ARG N N 15 118.564 0.038 . 1 . . . . . 215 ARG N . 52570 1 51 . 1 . 1 16 16 LEU H H 1 7.555 0.003 . 1 . . . . . 216 LEU H . 52570 1 52 . 1 . 1 16 16 LEU CA C 13 52.425 0.063 . 1 . . . . . 216 LEU CA . 52570 1 53 . 1 . 1 16 16 LEU CB C 13 48.067 0.007 . 1 . . . . . 216 LEU CB . 52570 1 54 . 1 . 1 16 16 LEU N N 15 118.175 0.014 . 1 . . . . . 216 LEU N . 52570 1 55 . 1 . 1 17 17 PHE H H 1 7.946 0.002 . 1 . . . . . 217 PHE H . 52570 1 56 . 1 . 1 17 17 PHE CA C 13 54.717 0.034 . 1 . . . . . 217 PHE CA . 52570 1 57 . 1 . 1 17 17 PHE CB C 13 41.128 0.018 . 1 . . . . . 217 PHE CB . 52570 1 58 . 1 . 1 17 17 PHE N N 15 111.411 0.012 . 1 . . . . . 217 PHE N . 52570 1 59 . 1 . 1 18 18 VAL H H 1 9.486 0.004 . 1 . . . . . 218 VAL H . 52570 1 60 . 1 . 1 18 18 VAL CA C 13 58.101 0.086 . 1 . . . . . 218 VAL CA . 52570 1 61 . 1 . 1 18 18 VAL CB C 13 34.033 0.049 . 1 . . . . . 218 VAL CB . 52570 1 62 . 1 . 1 18 18 VAL N N 15 118.413 0.033 . 1 . . . . . 218 VAL N . 52570 1 63 . 1 . 1 19 19 ASP H H 1 9.086 0.003 . 1 . . . . . 219 ASP H . 52570 1 64 . 1 . 1 19 19 ASP CA C 13 54.175 0.000 . 1 . . . . . 219 ASP CA . 52570 1 65 . 1 . 1 19 19 ASP CB C 13 41.033 0.000 . 1 . . . . . 219 ASP CB . 52570 1 66 . 1 . 1 19 19 ASP N N 15 130.021 0.053 . 1 . . . . . 219 ASP N . 52570 1 67 . 1 . 1 21 21 GLN H H 1 7.938 0.000 . 1 . . . . . 221 GLN H . 52570 1 68 . 1 . 1 21 21 GLN CA C 13 55.435 0.000 . 1 . . . . . 221 GLN CA . 52570 1 69 . 1 . 1 21 21 GLN CB C 13 28.912 0.000 . 1 . . . . . 221 GLN CB . 52570 1 70 . 1 . 1 21 21 GLN N N 15 126.736 0.000 . 1 . . . . . 221 GLN N . 52570 1 71 . 1 . 1 22 22 SER H H 1 8.027 0.000 . 1 . . . . . 222 SER H . 52570 1 72 . 1 . 1 22 22 SER CA C 13 58.142 0.086 . 1 . . . . . 222 SER CA . 52570 1 73 . 1 . 1 22 22 SER CB C 13 63.011 0.123 . 1 . . . . . 222 SER CB . 52570 1 74 . 1 . 1 22 22 SER N N 15 114.504 0.000 . 1 . . . . . 222 SER N . 52570 1 75 . 1 . 1 23 23 ASP H H 1 8.918 0.003 . 1 . . . . . 223 ASP H . 52570 1 76 . 1 . 1 23 23 ASP CA C 13 56.279 0.054 . 1 . . . . . 223 ASP CA . 52570 1 77 . 1 . 1 23 23 ASP CB C 13 40.306 0.074 . 1 . . . . . 223 ASP CB . 52570 1 78 . 1 . 1 23 23 ASP N N 15 126.092 0.028 . 1 . . . . . 223 ASP N . 52570 1 79 . 1 . 1 24 24 ILE H H 1 8.119 0.007 . 1 . . . . . 224 ILE H . 52570 1 80 . 1 . 1 24 24 ILE CA C 13 60.366 0.027 . 1 . . . . . 224 ILE CA . 52570 1 81 . 1 . 1 24 24 ILE CB C 13 37.117 0.027 . 1 . . . . . 224 ILE CB . 52570 1 82 . 1 . 1 24 24 ILE N N 15 116.094 0.039 . 1 . . . . . 224 ILE N . 52570 1 83 . 1 . 1 25 25 ILE H H 1 6.622 0.011 . 1 . . . . . 225 ILE H . 52570 1 84 . 1 . 1 25 25 ILE CA C 13 56.971 0.044 . 1 . . . . . 225 ILE CA . 52570 1 85 . 1 . 1 25 25 ILE CB C 13 34.304 0.021 . 1 . . . . . 225 ILE CB . 52570 1 86 . 1 . 1 25 25 ILE N N 15 121.879 0.019 . 1 . . . . . 225 ILE N . 52570 1 87 . 1 . 1 26 26 ASP H H 1 8.241 0.002 . 1 . . . . . 226 ASP H . 52570 1 88 . 1 . 1 26 26 ASP CA C 13 52.053 0.082 . 1 . . . . . 226 ASP CA . 52570 1 89 . 1 . 1 26 26 ASP CB C 13 40.834 0.048 . 1 . . . . . 226 ASP CB . 52570 1 90 . 1 . 1 26 26 ASP N N 15 127.274 0.022 . 1 . . . . . 226 ASP N . 52570 1 91 . 1 . 1 27 27 THR H H 1 7.941 0.006 . 1 . . . . . 227 THR H . 52570 1 92 . 1 . 1 27 27 THR CA C 13 53.712 0.000 . 1 . . . . . 227 THR CA . 52570 1 93 . 1 . 1 27 27 THR CB C 13 68.499 0.000 . 1 . . . . . 227 THR CB . 52570 1 94 . 1 . 1 27 27 THR N N 15 114.217 0.010 . 1 . . . . . 227 THR N . 52570 1 95 . 1 . 1 29 29 GLY CA C 13 45.288 0.007 . 1 . . . . . 229 GLY CA . 52570 1 96 . 1 . 1 30 30 ARG H H 1 8.361 0.002 . 1 . . . . . 230 ARG H . 52570 1 97 . 1 . 1 30 30 ARG CA C 13 55.885 0.088 . 1 . . . . . 230 ARG CA . 52570 1 98 . 1 . 1 30 30 ARG CB C 13 35.823 0.026 . 1 . . . . . 230 ARG CB . 52570 1 99 . 1 . 1 30 30 ARG N N 15 122.447 0.013 . 1 . . . . . 230 ARG N . 52570 1 100 . 1 . 1 31 31 ARG H H 1 8.204 0.001 . 1 . . . . . 231 ARG H . 52570 1 101 . 1 . 1 31 31 ARG CA C 13 53.001 0.022 . 1 . . . . . 231 ARG CA . 52570 1 102 . 1 . 1 31 31 ARG CB C 13 32.146 0.004 . 1 . . . . . 231 ARG CB . 52570 1 103 . 1 . 1 31 31 ARG N N 15 116.237 0.006 . 1 . . . . . 231 ARG N . 52570 1 104 . 1 . 1 32 32 MET H H 1 8.206 0.003 . 1 . . . . . 232 MET H . 52570 1 105 . 1 . 1 32 32 MET CA C 13 54.764 0.031 . 1 . . . . . 232 MET CA . 52570 1 106 . 1 . 1 32 32 MET CB C 13 31.808 0.000 . 1 . . . . . 232 MET CB . 52570 1 107 . 1 . 1 32 32 MET N N 15 120.927 0.026 . 1 . . . . . 232 MET N . 52570 1 108 . 1 . 1 33 33 VAL H H 1 8.663 0.006 . 1 . . . . . 233 VAL H . 52570 1 109 . 1 . 1 33 33 VAL CA C 13 57.869 0.074 . 1 . . . . . 233 VAL CA . 52570 1 110 . 1 . 1 33 33 VAL CB C 13 34.816 0.000 . 1 . . . . . 233 VAL CB . 52570 1 111 . 1 . 1 33 33 VAL N N 15 118.811 0.036 . 1 . . . . . 233 VAL N . 52570 1 112 . 1 . 1 34 34 ILE H H 1 9.030 0.004 . 1 . . . . . 234 ILE H . 52570 1 113 . 1 . 1 34 34 ILE CA C 13 57.662 0.000 . 1 . . . . . 234 ILE CA . 52570 1 114 . 1 . 1 34 34 ILE CB C 13 40.378 0.000 . 1 . . . . . 234 ILE CB . 52570 1 115 . 1 . 1 34 34 ILE N N 15 116.530 0.040 . 1 . . . . . 234 ILE N . 52570 1 116 . 1 . 1 35 35 PRO CA C 13 61.700 0.125 . 1 . . . . . 235 PRO CA . 52570 1 117 . 1 . 1 35 35 PRO CB C 13 29.424 0.069 . 1 . . . . . 235 PRO CB . 52570 1 118 . 1 . 1 36 36 LEU H H 1 7.700 0.002 . 1 . . . . . 236 LEU H . 52570 1 119 . 1 . 1 36 36 LEU CA C 13 52.158 0.108 . 1 . . . . . 236 LEU CA . 52570 1 120 . 1 . 1 36 36 LEU CB C 13 42.594 0.063 . 1 . . . . . 236 LEU CB . 52570 1 121 . 1 . 1 36 36 LEU N N 15 117.161 0.007 . 1 . . . . . 236 LEU N . 52570 1 122 . 1 . 1 37 37 ALA H H 1 9.115 0.003 . 1 . . . . . 237 ALA H . 52570 1 123 . 1 . 1 37 37 ALA CA C 13 49.205 0.133 . 1 . . . . . 237 ALA CA . 52570 1 124 . 1 . 1 37 37 ALA CB C 13 22.149 0.078 . 1 . . . . . 237 ALA CB . 52570 1 125 . 1 . 1 37 37 ALA N N 15 122.765 0.027 . 1 . . . . . 237 ALA N . 52570 1 126 . 1 . 1 38 38 SER H H 1 9.182 0.003 . 1 . . . . . 238 SER H . 52570 1 127 . 1 . 1 38 38 SER CA C 13 59.058 0.000 . 1 . . . . . 238 SER CA . 52570 1 128 . 1 . 1 38 38 SER CB C 13 62.010 0.000 . 1 . . . . . 238 SER CB . 52570 1 129 . 1 . 1 38 38 SER N N 15 118.406 0.040 . 1 . . . . . 238 SER N . 52570 1 130 . 1 . 1 39 39 ALA CA C 13 54.298 0.000 . 1 . . . . . 239 ALA CA . 52570 1 131 . 1 . 1 39 39 ALA CB C 13 16.648 0.000 . 1 . . . . . 239 ALA CB . 52570 1 132 . 1 . 1 40 40 ARG H H 1 7.765 0.005 . 1 . . . . . 240 ARG H . 52570 1 133 . 1 . 1 40 40 ARG CA C 13 56.620 0.076 . 1 . . . . . 240 ARG CA . 52570 1 134 . 1 . 1 40 40 ARG CB C 13 28.561 0.015 . 1 . . . . . 240 ARG CB . 52570 1 135 . 1 . 1 40 40 ARG N N 15 114.158 0.046 . 1 . . . . . 240 ARG N . 52570 1 136 . 1 . 1 41 41 LEU H H 1 7.401 0.004 . 1 . . . . . 241 LEU H . 52570 1 137 . 1 . 1 41 41 LEU CA C 13 54.513 0.084 . 1 . . . . . 241 LEU CA . 52570 1 138 . 1 . 1 41 41 LEU CB C 13 41.189 0.134 . 1 . . . . . 241 LEU CB . 52570 1 139 . 1 . 1 41 41 LEU N N 15 116.691 0.043 . 1 . . . . . 241 LEU N . 52570 1 140 . 1 . 1 42 42 LEU H H 1 7.157 0.003 . 1 . . . . . 242 LEU H . 52570 1 141 . 1 . 1 42 42 LEU CA C 13 52.655 0.047 . 1 . . . . . 242 LEU CA . 52570 1 142 . 1 . 1 42 42 LEU CB C 13 43.998 0.029 . 1 . . . . . 242 LEU CB . 52570 1 143 . 1 . 1 42 42 LEU N N 15 119.062 0.048 . 1 . . . . . 242 LEU N . 52570 1 144 . 1 . 1 43 43 SER H H 1 10.017 0.003 . 1 . . . . . 243 SER H . 52570 1 145 . 1 . 1 43 43 SER CA C 13 58.226 0.000 . 1 . . . . . 243 SER CA . 52570 1 146 . 1 . 1 43 43 SER CB C 13 63.800 0.000 . 1 . . . . . 243 SER CB . 52570 1 147 . 1 . 1 43 43 SER N N 15 120.722 0.018 . 1 . . . . . 243 SER N . 52570 1 148 . 1 . 1 47 47 SER CA C 13 58.067 0.000 . 1 . . . . . 247 SER CA . 52570 1 149 . 1 . 1 47 47 SER CB C 13 63.701 0.000 . 1 . . . . . 247 SER CB . 52570 1 150 . 1 . 1 48 48 ARG H H 1 9.295 0.006 . 1 . . . . . 248 ARG H . 52570 1 151 . 1 . 1 48 48 ARG CA C 13 56.713 0.013 . 1 . . . . . 248 ARG CA . 52570 1 152 . 1 . 1 48 48 ARG CB C 13 29.116 0.037 . 1 . . . . . 248 ARG CB . 52570 1 153 . 1 . 1 48 48 ARG N N 15 129.869 0.056 . 1 . . . . . 248 ARG N . 52570 1 154 . 1 . 1 49 49 GLU H H 1 7.876 0.002 . 1 . . . . . 249 GLU H . 52570 1 155 . 1 . 1 49 49 GLU CA C 13 57.965 0.178 . 1 . . . . . 249 GLU CA . 52570 1 156 . 1 . 1 49 49 GLU CB C 13 29.028 0.024 . 1 . . . . . 249 GLU CB . 52570 1 157 . 1 . 1 49 49 GLU N N 15 117.729 0.016 . 1 . . . . . 249 GLU N . 52570 1 158 . 1 . 1 50 50 LEU H H 1 7.046 0.004 . 1 . . . . . 250 LEU H . 52570 1 159 . 1 . 1 50 50 LEU CA C 13 54.597 0.017 . 1 . . . . . 250 LEU CA . 52570 1 160 . 1 . 1 50 50 LEU CB C 13 42.136 0.140 . 1 . . . . . 250 LEU CB . 52570 1 161 . 1 . 1 50 50 LEU N N 15 115.676 0.059 . 1 . . . . . 250 LEU N . 52570 1 162 . 1 . 1 51 51 TYR H H 1 7.296 0.003 . 1 . . . . . 251 TYR H . 52570 1 163 . 1 . 1 51 51 TYR CA C 13 53.878 0.000 . 1 . . . . . 251 TYR CA . 52570 1 164 . 1 . 1 51 51 TYR CB C 13 36.271 0.000 . 1 . . . . . 251 TYR CB . 52570 1 165 . 1 . 1 51 51 TYR N N 15 114.218 0.010 . 1 . . . . . 251 TYR N . 52570 1 166 . 1 . 1 52 52 PRO CA C 13 63.325 0.005 . 1 . . . . . 252 PRO CA . 52570 1 167 . 1 . 1 52 52 PRO CB C 13 31.063 0.000 . 1 . . . . . 252 PRO CB . 52570 1 168 . 1 . 1 53 53 VAL H H 1 8.583 0.006 . 1 . . . . . 253 VAL H . 52570 1 169 . 1 . 1 53 53 VAL CA C 13 60.554 0.024 . 1 . . . . . 253 VAL CA . 52570 1 170 . 1 . 1 53 53 VAL CB C 13 31.580 0.125 . 1 . . . . . 253 VAL CB . 52570 1 171 . 1 . 1 53 53 VAL N N 15 120.608 0.027 . 1 . . . . . 253 VAL N . 52570 1 172 . 1 . 1 54 54 VAL H H 1 9.514 0.001 . 1 . . . . . 254 VAL H . 52570 1 173 . 1 . 1 54 54 VAL CA C 13 58.238 0.000 . 1 . . . . . 254 VAL CA . 52570 1 174 . 1 . 1 54 54 VAL CB C 13 33.838 0.000 . 1 . . . . . 254 VAL CB . 52570 1 175 . 1 . 1 54 54 VAL N N 15 121.503 0.014 . 1 . . . . . 254 VAL N . 52570 1 176 . 1 . 1 55 55 HIS CA C 13 55.778 0.106 . 1 . . . . . 255 HIS CA . 52570 1 177 . 1 . 1 55 55 HIS CB C 13 31.530 0.007 . 1 . . . . . 255 HIS CB . 52570 1 178 . 1 . 1 56 56 ILE H H 1 8.642 0.002 . 1 . . . . . 256 ILE H . 52570 1 179 . 1 . 1 56 56 ILE CA C 13 60.514 0.000 . 1 . . . . . 256 ILE CA . 52570 1 180 . 1 . 1 56 56 ILE CB C 13 39.226 0.000 . 1 . . . . . 256 ILE CB . 52570 1 181 . 1 . 1 56 56 ILE N N 15 123.724 0.012 . 1 . . . . . 256 ILE N . 52570 1 182 . 1 . 1 58 58 ASP CA C 13 53.903 0.002 . 1 . . . . . 258 ASP CA . 52570 1 183 . 1 . 1 58 58 ASP CB C 13 40.338 0.004 . 1 . . . . . 258 ASP CB . 52570 1 184 . 1 . 1 59 59 GLU H H 1 7.783 0.002 . 1 . . . . . 259 GLU H . 52570 1 185 . 1 . 1 59 59 GLU CA C 13 54.771 0.018 . 1 . . . . . 259 GLU CA . 52570 1 186 . 1 . 1 59 59 GLU CB C 13 32.779 0.035 . 1 . . . . . 259 GLU CB . 52570 1 187 . 1 . 1 59 59 GLU N N 15 118.754 0.019 . 1 . . . . . 259 GLU N . 52570 1 188 . 1 . 1 60 60 SER H H 1 8.125 0.002 . 1 . . . . . 260 SER H . 52570 1 189 . 1 . 1 60 60 SER CA C 13 56.545 0.076 . 1 . . . . . 260 SER CA . 52570 1 190 . 1 . 1 60 60 SER CB C 13 63.893 0.014 . 1 . . . . . 260 SER CB . 52570 1 191 . 1 . 1 60 60 SER N N 15 114.933 0.009 . 1 . . . . . 260 SER N . 52570 1 192 . 1 . 1 61 61 TRP H H 1 9.353 0.002 . 1 . . . . . 261 TRP H . 52570 1 193 . 1 . 1 61 61 TRP CA C 13 55.767 0.100 . 1 . . . . . 261 TRP CA . 52570 1 194 . 1 . 1 61 61 TRP CB C 13 32.941 0.051 . 1 . . . . . 261 TRP CB . 52570 1 195 . 1 . 1 61 61 TRP N N 15 124.123 0.007 . 1 . . . . . 261 TRP N . 52570 1 196 . 1 . 1 62 62 ARG H H 1 9.979 0.001 . 1 . . . . . 262 ARG H . 52570 1 197 . 1 . 1 62 62 ARG CA C 13 53.213 0.047 . 1 . . . . . 262 ARG CA . 52570 1 198 . 1 . 1 62 62 ARG CB C 13 31.948 0.005 . 1 . . . . . 262 ARG CB . 52570 1 199 . 1 . 1 62 62 ARG N N 15 120.399 0.027 . 1 . . . . . 262 ARG N . 52570 1 200 . 1 . 1 63 63 MET H H 1 8.964 0.002 . 1 . . . . . 263 MET H . 52570 1 201 . 1 . 1 63 63 MET CA C 13 55.331 0.036 . 1 . . . . . 263 MET CA . 52570 1 202 . 1 . 1 63 63 MET CB C 13 32.765 0.058 . 1 . . . . . 263 MET CB . 52570 1 203 . 1 . 1 63 63 MET N N 15 122.080 0.008 . 1 . . . . . 263 MET N . 52570 1 204 . 1 . 1 64 64 MET H H 1 8.416 0.002 . 1 . . . . . 264 MET H . 52570 1 205 . 1 . 1 64 64 MET CA C 13 51.475 0.038 . 1 . . . . . 264 MET CA . 52570 1 206 . 1 . 1 64 64 MET CB C 13 26.284 0.010 . 1 . . . . . 264 MET CB . 52570 1 207 . 1 . 1 64 64 MET N N 15 124.249 0.027 . 1 . . . . . 264 MET N . 52570 1 208 . 1 . 1 65 65 THR H H 1 8.449 0.002 . 1 . . . . . 265 THR H . 52570 1 209 . 1 . 1 65 65 THR CA C 13 66.311 0.083 . 1 . . . . . 265 THR CA . 52570 1 210 . 1 . 1 65 65 THR CB C 13 69.170 0.149 . 1 . . . . . 265 THR CB . 52570 1 211 . 1 . 1 65 65 THR N N 15 119.821 0.022 . 1 . . . . . 265 THR N . 52570 1 212 . 1 . 1 66 66 THR H H 1 6.409 0.006 . 1 . . . . . 266 THR H . 52570 1 213 . 1 . 1 66 66 THR CA C 13 62.003 0.017 . 1 . . . . . 266 THR CA . 52570 1 214 . 1 . 1 66 66 THR CB C 13 67.134 0.120 . 1 . . . . . 266 THR CB . 52570 1 215 . 1 . 1 66 66 THR N N 15 100.555 0.027 . 1 . . . . . 266 THR N . 52570 1 216 . 1 . 1 67 67 ASP H H 1 8.313 0.004 . 1 . . . . . 267 ASP H . 52570 1 217 . 1 . 1 67 67 ASP CA C 13 53.743 0.196 . 1 . . . . . 267 ASP CA . 52570 1 218 . 1 . 1 67 67 ASP CB C 13 40.531 0.007 . 1 . . . . . 267 ASP CB . 52570 1 219 . 1 . 1 67 67 ASP N N 15 123.096 0.045 . 1 . . . . . 267 ASP N . 52570 1 220 . 1 . 1 68 68 MET H H 1 7.272 0.003 . 1 . . . . . 268 MET H . 52570 1 221 . 1 . 1 68 68 MET CA C 13 56.580 0.075 . 1 . . . . . 268 MET CA . 52570 1 222 . 1 . 1 68 68 MET CB C 13 33.850 0.029 . 1 . . . . . 268 MET CB . 52570 1 223 . 1 . 1 68 68 MET N N 15 117.793 0.009 . 1 . . . . . 268 MET N . 52570 1 224 . 1 . 1 69 69 ALA H H 1 9.095 0.002 . 1 . . . . . 269 ALA H . 52570 1 225 . 1 . 1 69 69 ALA CA C 13 51.448 0.000 . 1 . . . . . 269 ALA CA . 52570 1 226 . 1 . 1 69 69 ALA CB C 13 21.782 0.000 . 1 . . . . . 269 ALA CB . 52570 1 227 . 1 . 1 69 69 ALA N N 15 125.458 0.009 . 1 . . . . . 269 ALA N . 52570 1 228 . 1 . 1 70 70 SER CA C 13 56.064 0.000 . 1 . . . . . 270 SER CA . 52570 1 229 . 1 . 1 70 70 SER CB C 13 62.852 0.026 . 1 . . . . . 270 SER CB . 52570 1 230 . 1 . 1 71 71 VAL H H 1 8.597 0.003 . 1 . . . . . 271 VAL H . 52570 1 231 . 1 . 1 71 71 VAL CA C 13 55.828 0.000 . 1 . . . . . 271 VAL CA . 52570 1 232 . 1 . 1 71 71 VAL CB C 13 31.407 0.000 . 1 . . . . . 271 VAL CB . 52570 1 233 . 1 . 1 71 71 VAL N N 15 116.875 0.033 . 1 . . . . . 271 VAL N . 52570 1 234 . 1 . 1 72 72 PRO CA C 13 60.504 0.049 . 1 . . . . . 272 PRO CA . 52570 1 235 . 1 . 1 72 72 PRO CB C 13 31.209 0.001 . 1 . . . . . 272 PRO CB . 52570 1 236 . 1 . 1 73 73 VAL H H 1 8.187 0.003 . 1 . . . . . 273 VAL H . 52570 1 237 . 1 . 1 73 73 VAL CA C 13 63.857 0.000 . 1 . . . . . 273 VAL CA . 52570 1 238 . 1 . 1 73 73 VAL CB C 13 30.634 0.000 . 1 . . . . . 273 VAL CB . 52570 1 239 . 1 . 1 73 73 VAL N N 15 117.314 0.012 . 1 . . . . . 273 VAL N . 52570 1 240 . 1 . 1 74 74 SER CA C 13 59.554 0.007 . 1 . . . . . 274 SER CA . 52570 1 241 . 1 . 1 74 74 SER CB C 13 61.635 0.001 . 1 . . . . . 274 SER CB . 52570 1 242 . 1 . 1 75 75 VAL H H 1 7.693 0.002 . 1 . . . . . 275 VAL H . 52570 1 243 . 1 . 1 75 75 VAL CA C 13 60.166 0.153 . 1 . . . . . 275 VAL CA . 52570 1 244 . 1 . 1 75 75 VAL CB C 13 30.496 0.052 . 1 . . . . . 275 VAL CB . 52570 1 245 . 1 . 1 75 75 VAL N N 15 112.511 0.020 . 1 . . . . . 275 VAL N . 52570 1 246 . 1 . 1 76 76 ILE H H 1 7.686 0.007 . 1 . . . . . 276 ILE H . 52570 1 247 . 1 . 1 76 76 ILE CA C 13 62.788 0.054 . 1 . . . . . 276 ILE CA . 52570 1 248 . 1 . 1 76 76 ILE CB C 13 36.236 0.048 . 1 . . . . . 276 ILE CB . 52570 1 249 . 1 . 1 76 76 ILE N N 15 124.212 0.027 . 1 . . . . . 276 ILE N . 52570 1 250 . 1 . 1 77 77 GLY H H 1 8.763 0.002 . 1 . . . . . 277 GLY H . 52570 1 251 . 1 . 1 77 77 GLY CA C 13 43.727 0.087 . 1 . . . . . 277 GLY CA . 52570 1 252 . 1 . 1 77 77 GLY N N 15 118.077 0.028 . 1 . . . . . 277 GLY N . 52570 1 253 . 1 . 1 78 78 GLU H H 1 8.086 0.004 . 1 . . . . . 278 GLU H . 52570 1 254 . 1 . 1 78 78 GLU CA C 13 55.645 0.000 . 1 . . . . . 278 GLU CA . 52570 1 255 . 1 . 1 78 78 GLU CB C 13 30.006 0.000 . 1 . . . . . 278 GLU CB . 52570 1 256 . 1 . 1 78 78 GLU N N 15 120.432 0.059 . 1 . . . . . 278 GLU N . 52570 1 257 . 1 . 1 79 79 GLU CA C 13 55.702 0.061 . 1 . . . . . 279 GLU CA . 52570 1 258 . 1 . 1 79 79 GLU CB C 13 29.699 0.057 . 1 . . . . . 279 GLU CB . 52570 1 259 . 1 . 1 80 80 VAL H H 1 9.043 0.002 . 1 . . . . . 280 VAL H . 52570 1 260 . 1 . 1 80 80 VAL CA C 13 60.994 0.000 . 1 . . . . . 280 VAL CA . 52570 1 261 . 1 . 1 80 80 VAL CB C 13 33.402 0.000 . 1 . . . . . 280 VAL CB . 52570 1 262 . 1 . 1 80 80 VAL N N 15 121.924 0.014 . 1 . . . . . 280 VAL N . 52570 1 263 . 1 . 1 82 82 ASP CA C 13 53.039 0.000 . 1 . . . . . 282 ASP CA . 52570 1 264 . 1 . 1 82 82 ASP CB C 13 43.116 0.012 . 1 . . . . . 282 ASP CB . 52570 1 265 . 1 . 1 83 83 LEU H H 1 9.112 0.000 . 1 . . . . . 283 LEU H . 52570 1 266 . 1 . 1 83 83 LEU CA C 13 52.950 0.000 . 1 . . . . . 283 LEU CA . 52570 1 267 . 1 . 1 83 83 LEU CB C 13 40.804 0.000 . 1 . . . . . 283 LEU CB . 52570 1 268 . 1 . 1 83 83 LEU N N 15 124.259 0.001 . 1 . . . . . 283 LEU N . 52570 1 269 . 1 . 1 85 85 HIS CA C 13 57.651 0.000 . 1 . . . . . 285 HIS CA . 52570 1 270 . 1 . 1 85 85 HIS CB C 13 28.182 0.000 . 1 . . . . . 285 HIS CB . 52570 1 271 . 1 . 1 86 86 ARG H H 1 7.690 0.000 . 1 . . . . . 286 ARG H . 52570 1 272 . 1 . 1 86 86 ARG CA C 13 51.144 0.070 . 1 . . . . . 286 ARG CA . 52570 1 273 . 1 . 1 86 86 ARG CB C 13 24.981 0.053 . 1 . . . . . 286 ARG CB . 52570 1 274 . 1 . 1 86 86 ARG N N 15 119.258 0.001 . 1 . . . . . 286 ARG N . 52570 1 275 . 1 . 1 87 87 GLU H H 1 7.020 0.002 . 1 . . . . . 287 GLU H . 52570 1 276 . 1 . 1 87 87 GLU CA C 13 59.357 0.000 . 1 . . . . . 287 GLU CA . 52570 1 277 . 1 . 1 87 87 GLU CB C 13 28.307 0.000 . 1 . . . . . 287 GLU CB . 52570 1 278 . 1 . 1 87 87 GLU N N 15 120.012 0.021 . 1 . . . . . 287 GLU N . 52570 1 279 . 1 . 1 90 90 ILE CA C 13 65.626 0.019 . 1 . . . . . 290 ILE CA . 52570 1 280 . 1 . 1 90 90 ILE CB C 13 37.206 0.013 . 1 . . . . . 290 ILE CB . 52570 1 281 . 1 . 1 91 91 LYS H H 1 8.580 0.002 . 1 . . . . . 291 LYS H . 52570 1 282 . 1 . 1 91 91 LYS CA C 13 58.711 0.065 . 1 . . . . . 291 LYS CA . 52570 1 283 . 1 . 1 91 91 LYS CB C 13 30.681 0.102 . 1 . . . . . 291 LYS CB . 52570 1 284 . 1 . 1 91 91 LYS N N 15 118.492 0.013 . 1 . . . . . 291 LYS N . 52570 1 285 . 1 . 1 92 92 ASN H H 1 7.933 0.004 . 1 . . . . . 292 ASN H . 52570 1 286 . 1 . 1 92 92 ASN CA C 13 55.738 0.000 . 1 . . . . . 292 ASN CA . 52570 1 287 . 1 . 1 92 92 ASN CB C 13 37.706 0.000 . 1 . . . . . 292 ASN CB . 52570 1 288 . 1 . 1 92 92 ASN N N 15 115.228 0.023 . 1 . . . . . 292 ASN N . 52570 1 289 . 1 . 1 93 93 ALA H H 1 7.206 0.000 . 1 . . . . . 293 ALA H . 52570 1 290 . 1 . 1 93 93 ALA CA C 13 55.113 0.076 . 1 . . . . . 293 ALA CA . 52570 1 291 . 1 . 1 93 93 ALA CB C 13 17.534 0.034 . 1 . . . . . 293 ALA CB . 52570 1 292 . 1 . 1 93 93 ALA N N 15 122.136 0.000 . 1 . . . . . 293 ALA N . 52570 1 293 . 1 . 1 94 94 ILE H H 1 7.500 0.003 . 1 . . . . . 294 ILE H . 52570 1 294 . 1 . 1 94 94 ILE CA C 13 65.075 0.000 . 1 . . . . . 294 ILE CA . 52570 1 295 . 1 . 1 94 94 ILE CB C 13 37.764 0.000 . 1 . . . . . 294 ILE CB . 52570 1 296 . 1 . 1 94 94 ILE N N 15 115.214 0.045 . 1 . . . . . 294 ILE N . 52570 1 297 . 1 . 1 95 95 ASN CA C 13 55.336 0.000 . 1 . . . . . 295 ASN CA . 52570 1 298 . 1 . 1 95 95 ASN CB C 13 37.569 0.000 . 1 . . . . . 295 ASN CB . 52570 1 299 . 1 . 1 96 96 LEU H H 1 7.910 0.003 . 1 . . . . . 296 LEU H . 52570 1 300 . 1 . 1 96 96 LEU CA C 13 56.733 0.073 . 1 . . . . . 296 LEU CA . 52570 1 301 . 1 . 1 96 96 LEU CB C 13 41.460 0.027 . 1 . . . . . 296 LEU CB . 52570 1 302 . 1 . 1 96 96 LEU N N 15 120.379 0.026 . 1 . . . . . 296 LEU N . 52570 1 303 . 1 . 1 97 97 MET H H 1 7.119 0.003 . 1 . . . . . 297 MET H . 52570 1 304 . 1 . 1 97 97 MET CA C 13 58.254 0.131 . 1 . . . . . 297 MET CA . 52570 1 305 . 1 . 1 97 97 MET CB C 13 31.168 0.047 . 1 . . . . . 297 MET CB . 52570 1 306 . 1 . 1 97 97 MET N N 15 114.758 0.044 . 1 . . . . . 297 MET N . 52570 1 307 . 1 . 1 98 98 PHE H H 1 6.818 0.003 . 1 . . . . . 298 PHE H . 52570 1 308 . 1 . 1 98 98 PHE CA C 13 58.246 0.000 . 1 . . . . . 298 PHE CA . 52570 1 309 . 1 . 1 98 98 PHE CB C 13 38.084 0.000 . 1 . . . . . 298 PHE CB . 52570 1 310 . 1 . 1 98 98 PHE N N 15 112.027 0.051 . 1 . . . . . 298 PHE N . 52570 1 311 . 1 . 1 99 99 TRP CA C 13 55.624 0.000 . 1 . . . . . 299 TRP CA . 52570 1 312 . 1 . 1 99 99 TRP CB C 13 30.080 0.000 . 1 . . . . . 299 TRP CB . 52570 1 313 . 1 . 1 100 100 THR H H 1 7.883 0.004 . 1 . . . . . 300 THR H . 52570 1 314 . 1 . 1 100 100 THR CA C 13 63.222 0.099 . 1 . . . . . 300 THR CA . 52570 1 315 . 1 . 1 100 100 THR CB C 13 68.758 0.064 . 1 . . . . . 300 THR CB . 52570 1 316 . 1 . 1 100 100 THR N N 15 118.491 0.040 . 1 . . . . . 300 THR N . 52570 1 317 . 1 . 1 101 101 ILE H H 1 7.830 0.001 . 1 . . . . . 301 ILE H . 52570 1 318 . 1 . 1 101 101 ILE CA C 13 62.555 0.000 . 1 . . . . . 301 ILE CA . 52570 1 319 . 1 . 1 101 101 ILE CB C 13 39.264 0.000 . 1 . . . . . 301 ILE CB . 52570 1 320 . 1 . 1 101 101 ILE N N 15 129.535 0.010 . 1 . . . . . 301 ILE N . 52570 1 stop_ save_