################################### # 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 52977 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ChemicalShifts _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' . . . 52977 1 2 '3D 1H-15N NOESY' . . . 52977 1 3 '3D 1H-15N TOCSY' . . . 52977 1 4 '2D 1H-13C HSQC' . . . 52977 1 5 '3D 1H-13C NOESY' . . . 52977 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 . . 52977 1 2 $software_2 . . 52977 1 3 $software_3 . . 52977 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 3 3 CYS H H 1 7.859 0.005 . 1 . . 33 . . 3 CYS H . 52977 1 2 . 1 . 1 3 3 CYS HA H 1 5.019 0.004 . 1 . . 159 . . 3 CYS HA . 52977 1 3 . 1 . 1 3 3 CYS HB2 H 1 3.158 0.009 . 2 . . 157 . . 3 CYS HB2 . 52977 1 4 . 1 . 1 3 3 CYS HB3 H 1 2.858 0.003 . 2 . . 158 . . 3 CYS HB3 . 52977 1 5 . 1 . 1 3 3 CYS CA C 13 53.724 . . 1 . . 205 . . 3 CYS CA . 52977 1 6 . 1 . 1 3 3 CYS CB C 13 43.369 0.064 . 1 . . 206 . . 3 CYS CB . 52977 1 7 . 1 . 1 3 3 CYS N N 15 116.869 0.043 . 1 . . 34 . . 3 CYS N . 52977 1 8 . 1 . 1 4 4 GLN H H 1 9.158 0.003 . 1 . . 24 . . 4 GLN H . 52977 1 9 . 1 . 1 4 4 GLN HA H 1 4.496 0.008 . 1 . . 152 . . 4 GLN HA . 52977 1 10 . 1 . 1 4 4 GLN HB2 H 1 2.161 0.012 . 2 . . 153 . . 4 GLN HB2 . 52977 1 11 . 1 . 1 4 4 GLN HB3 H 1 2.327 0.009 . 2 . . 162 . . 4 GLN HB3 . 52977 1 12 . 1 . 1 4 4 GLN HG2 H 1 2.046 0.004 . 2 . . 154 . . 4 GLN HG2 . 52977 1 13 . 1 . 1 4 4 GLN HG3 H 1 2.757 0.001 . 2 . . 163 . . 4 GLN HG3 . 52977 1 14 . 1 . 1 4 4 GLN HE21 H 1 7.226 0.004 . 1 . . 22 . . 4 GLN HE21 . 52977 1 15 . 1 . 1 4 4 GLN HE22 H 1 8.763 0.003 . 1 . . 30 . . 4 GLN HE22 . 52977 1 16 . 1 . 1 4 4 GLN CA C 13 55.576 . . 1 . . 207 . . 4 GLN CA . 52977 1 17 . 1 . 1 4 4 GLN CB C 13 31.523 0.001 . 1 . . 209 . . 4 GLN CB . 52977 1 18 . 1 . 1 4 4 GLN CG C 13 34.241 0.001 . 1 . . 208 . . 4 GLN CG . 52977 1 19 . 1 . 1 4 4 GLN N N 15 117.946 0.06 . 1 . . 25 . . 4 GLN N . 52977 1 20 . 1 . 1 4 4 GLN NE2 N 15 113.119 0.047 . 1 . . 23 . . 4 GLN NE2 . 52977 1 21 . 1 . 1 5 5 LYS HA H 1 3.672 0.003 . 1 . . 290 . . 5 LYS HA . 52977 1 22 . 1 . 1 5 5 LYS CA C 13 54.999 . . 1 . . 291 . . 5 LYS CA . 52977 1 23 . 1 . 1 6 6 TRP H H 1 7.986 0.004 . 1 . . 37 . . 6 TRP H . 52977 1 24 . 1 . 1 6 6 TRP HA H 1 4.105 0.002 . 1 . . 151 . . 6 TRP HA . 52977 1 25 . 1 . 1 6 6 TRP HB2 H 1 3.153 0.014 . 2 . . 160 . . 6 TRP HB2 . 52977 1 26 . 1 . 1 6 6 TRP HB3 H 1 3.045 0.006 . 2 . . 161 . . 6 TRP HB3 . 52977 1 27 . 1 . 1 6 6 TRP HD1 H 1 7.524 0.006 . 1 . . 175 . . 6 TRP HD1 . 52977 1 28 . 1 . 1 6 6 TRP HE1 H 1 11.389 0.003 . 1 . . 173 . . 6 TRP HE1 . 52977 1 29 . 1 . 1 6 6 TRP HE3 H 1 7.529 0.003 . 1 . . 167 . . 6 TRP HE3 . 52977 1 30 . 1 . 1 6 6 TRP CA C 13 59.179 . . 1 . . 198 . . 6 TRP CA . 52977 1 31 . 1 . 1 6 6 TRP CB C 13 28.277 0.011 . 1 . . 197 . . 6 TRP CB . 52977 1 32 . 1 . 1 6 6 TRP N N 15 118.981 0.04 . 1 . . 38 . . 6 TRP N . 52977 1 33 . 1 . 1 6 6 TRP NE1 N 15 132.488 0.053 . 1 . . 174 . . 6 TRP NE1 . 52977 1 34 . 1 . 1 7 7 MET H H 1 9.377 0.007 . 1 . . 14 . . 7 MET H . 52977 1 35 . 1 . 1 7 7 MET HA H 1 3.913 0.002 . 1 . . 115 . . 7 MET HA . 52977 1 36 . 1 . 1 7 7 MET HB2 H 1 1.343 0.005 . 2 . . 211 . . 7 MET HB2 . 52977 1 37 . 1 . 1 7 7 MET HB3 H 1 0.591 0.007 . 2 . . 212 . . 7 MET HB3 . 52977 1 38 . 1 . 1 7 7 MET HG2 H 1 1.752 0.003 . 2 . . 213 . . 7 MET HG2 . 52977 1 39 . 1 . 1 7 7 MET HG3 H 1 1.987 0.004 . 2 . . 214 . . 7 MET HG3 . 52977 1 40 . 1 . 1 7 7 MET HE1 H 1 0.806 . . 1 . . 223 . . 7 MET HE1 . 52977 1 41 . 1 . 1 7 7 MET HE2 H 1 0.806 . . 1 . . 223 . . 7 MET HE2 . 52977 1 42 . 1 . 1 7 7 MET HE3 H 1 0.806 . . 1 . . 223 . . 7 MET HE3 . 52977 1 43 . 1 . 1 7 7 MET CA C 13 56.697 . . 1 . . 210 . . 7 MET CA . 52977 1 44 . 1 . 1 7 7 MET CB C 13 30.681 0.01 . 1 . . 215 . . 7 MET CB . 52977 1 45 . 1 . 1 7 7 MET CG C 13 27.387 0.009 . 1 . . 216 . . 7 MET CG . 52977 1 46 . 1 . 1 7 7 MET N N 15 117.965 0.069 . 1 . . 15 . . 7 MET N . 52977 1 47 . 1 . 1 8 8 TRP H H 1 8.744 0.006 . 1 . . 3 . . 8 TRP H . 52977 1 48 . 1 . 1 8 8 TRP HA H 1 5.048 0.01 . 1 . . 101 . . 8 TRP HA . 52977 1 49 . 1 . 1 8 8 TRP HB2 H 1 3.614 0.008 . 2 . . 102 . . 8 TRP HB2 . 52977 1 50 . 1 . 1 8 8 TRP HB3 H 1 3.465 0.009 . 2 . . 103 . . 8 TRP HB3 . 52977 1 51 . 1 . 1 8 8 TRP HD1 H 1 7.088 0.019 . 1 . . 165 . . 8 TRP HD1 . 52977 1 52 . 1 . 1 8 8 TRP HE1 H 1 10.234 0.005 . 1 . . 168 . . 8 TRP HE1 . 52977 1 53 . 1 . 1 8 8 TRP HE3 H 1 7.743 0.017 . 1 . . 280 . . 8 TRP HE3 . 52977 1 54 . 1 . 1 8 8 TRP HZ3 H 1 7.745 . . 1 . . 281 . . 8 TRP HZ3 . 52977 1 55 . 1 . 1 8 8 TRP HH2 H 1 7.625 . . 1 . . 172 . . 8 TRP HH2 . 52977 1 56 . 1 . 1 8 8 TRP CA C 13 55.872 . . 1 . . 195 . . 8 TRP CA . 52977 1 57 . 1 . 1 8 8 TRP CB C 13 29.612 0.01 . 1 . . 196 . . 8 TRP CB . 52977 1 58 . 1 . 1 8 8 TRP N N 15 122.382 0.056 . 1 . . 4 . . 8 TRP N . 52977 1 59 . 1 . 1 8 8 TRP NE1 N 15 129.248 0.064 . 1 . . 164 . . 8 TRP NE1 . 52977 1 60 . 1 . 1 9 9 THR H H 1 8.547 0.001 . 1 . . 26 . . 9 THR H . 52977 1 61 . 1 . 1 9 9 THR HA H 1 4.513 0.002 . 1 . . 58 . . 9 THR HA . 52977 1 62 . 1 . 1 9 9 THR HB H 1 4.296 0.003 . 1 . . 59 . . 9 THR HB . 52977 1 63 . 1 . 1 9 9 THR HG21 H 1 1.281 0.002 . 1 . . 61 . . 9 THR HG21 . 52977 1 64 . 1 . 1 9 9 THR HG22 H 1 1.281 0.002 . 1 . . 61 . . 9 THR HG22 . 52977 1 65 . 1 . 1 9 9 THR HG23 H 1 1.281 0.002 . 1 . . 61 . . 9 THR HG23 . 52977 1 66 . 1 . 1 9 9 THR CA C 13 62.968 0.002 . 1 . . 182 . . 9 THR CA . 52977 1 67 . 1 . 1 9 9 THR CB C 13 69.920 . . 1 . . 183 . . 9 THR CB . 52977 1 68 . 1 . 1 9 9 THR CG2 C 13 22.139 . . 1 . . 184 . . 9 THR CG2 . 52977 1 69 . 1 . 1 9 9 THR N N 15 113.103 0.067 . 1 . . 27 . . 9 THR N . 52977 1 70 . 1 . 1 10 10 CYS H H 1 7.829 0.01 . 1 . . 35 . . 10 CYS H . 52977 1 71 . 1 . 1 10 10 CYS HA H 1 5.212 0.01 . 1 . . 147 . . 10 CYS HA . 52977 1 72 . 1 . 1 10 10 CYS HB2 H 1 3.371 0.02 . 2 . . 299 . . 10 CYS HB2 . 52977 1 73 . 1 . 1 10 10 CYS HB3 H 1 3.374 0.02 . 2 . . 300 . . 10 CYS HB3 . 52977 1 74 . 1 . 1 10 10 CYS CA C 13 53.779 . . 1 . . 217 . . 10 CYS CA . 52977 1 75 . 1 . 1 10 10 CYS CB C 13 40.516 . . 1 . . 301 . . 10 CYS CB . 52977 1 76 . 1 . 1 10 10 CYS N N 15 115.956 0.056 . 1 . . 36 . . 10 CYS N . 52977 1 77 . 1 . 1 11 11 ASP H H 1 8.666 0.002 . 1 . . 16 . . 11 ASP H . 52977 1 78 . 1 . 1 11 11 ASP HA H 1 4.395 0.005 . 1 . . 131 . . 11 ASP HA . 52977 1 79 . 1 . 1 11 11 ASP HB2 H 1 3.145 0.006 . 1 . . 132 . . 11 ASP HB2 . 52977 1 80 . 1 . 1 11 11 ASP HB3 H 1 3.145 0.006 . 1 . . 133 . . 11 ASP HB3 . 52977 1 81 . 1 . 1 11 11 ASP CA C 13 54.156 . . 1 . . 218 . . 11 ASP CA . 52977 1 82 . 1 . 1 11 11 ASP CB C 13 40.098 . . 1 . . 219 . . 11 ASP CB . 52977 1 83 . 1 . 1 11 11 ASP N N 15 119.118 0.07 . 1 . . 17 . . 11 ASP N . 52977 1 84 . 1 . 1 12 12 GLU H H 1 8.615 0.005 . 1 . . 39 . . 12 GLU H . 52977 1 85 . 1 . 1 12 12 GLU HA H 1 4.000 0.002 . 1 . . 126 . . 12 GLU HA . 52977 1 86 . 1 . 1 12 12 GLU HB2 H 1 2.058 0.009 . 1 . . 129 . . 12 GLU HB2 . 52977 1 87 . 1 . 1 12 12 GLU HB3 H 1 2.058 0.009 . 1 . . 130 . . 12 GLU HB3 . 52977 1 88 . 1 . 1 12 12 GLU HG2 H 1 2.345 0.003 . 1 . . 127 . . 12 GLU HG2 . 52977 1 89 . 1 . 1 12 12 GLU HG3 H 1 2.345 0.003 . 1 . . 128 . . 12 GLU HG3 . 52977 1 90 . 1 . 1 12 12 GLU CA C 13 59.451 . . 1 . . 220 . . 12 GLU CA . 52977 1 91 . 1 . 1 12 12 GLU CB C 13 29.329 . . 1 . . 221 . . 12 GLU CB . 52977 1 92 . 1 . 1 12 12 GLU CG C 13 36.525 . . 1 . . 222 . . 12 GLU CG . 52977 1 93 . 1 . 1 12 12 GLU N N 15 116.327 0.056 . 1 . . 40 . . 12 GLU N . 52977 1 94 . 1 . 1 13 13 GLU H H 1 8.247 0.003 . 1 . . 48 . . 13 GLU H . 52977 1 95 . 1 . 1 13 13 GLU HA H 1 4.376 0.002 . 1 . . 144 . . 13 GLU HA . 52977 1 96 . 1 . 1 13 13 GLU HB2 H 1 1.616 0.008 . 2 . . 294 . . 13 GLU HB2 . 52977 1 97 . 1 . 1 13 13 GLU HB3 H 1 1.831 0.011 . 2 . . 295 . . 13 GLU HB3 . 52977 1 98 . 1 . 1 13 13 GLU HG2 H 1 2.222 0.009 . 2 . . 145 . . 13 GLU HG2 . 52977 1 99 . 1 . 1 13 13 GLU HG3 H 1 2.016 0.017 . 2 . . 146 . . 13 GLU HG3 . 52977 1 100 . 1 . 1 13 13 GLU CA C 13 55.868 . . 1 . . 232 . . 13 GLU CA . 52977 1 101 . 1 . 1 13 13 GLU CB C 13 33.260 0.004 . 1 . . 296 . . 13 GLU CB . 52977 1 102 . 1 . 1 13 13 GLU CG C 13 36.768 0.069 . 1 . . 241 . . 13 GLU CG . 52977 1 103 . 1 . 1 13 13 GLU N N 15 116.563 0.063 . 1 . . 49 . . 13 GLU N . 52977 1 104 . 1 . 1 14 14 ARG H H 1 8.277 0.005 . 1 . . 20 . . 14 ARG H . 52977 1 105 . 1 . 1 14 14 ARG HA H 1 4.511 0.005 . 1 . . 236 . . 14 ARG HA . 52977 1 106 . 1 . 1 14 14 ARG HB2 H 1 1.823 0.013 . 2 . . 98 . . 14 ARG HB2 . 52977 1 107 . 1 . 1 14 14 ARG HB3 H 1 1.625 0.009 . 2 . . 99 . . 14 ARG HB3 . 52977 1 108 . 1 . 1 14 14 ARG HG2 H 1 1.422 0.01 . 2 . . 100 . . 14 ARG HG2 . 52977 1 109 . 1 . 1 14 14 ARG HG3 H 1 1.424 0.011 . 2 . . 268 . . 14 ARG HG3 . 52977 1 110 . 1 . 1 14 14 ARG HD2 H 1 3.232 0.016 . 2 . . 96 . . 14 ARG HD2 . 52977 1 111 . 1 . 1 14 14 ARG HD3 H 1 3.070 0.015 . 2 . . 97 . . 14 ARG HD3 . 52977 1 112 . 1 . 1 14 14 ARG CA C 13 54.593 . . 1 . . 237 . . 14 ARG CA . 52977 1 113 . 1 . 1 14 14 ARG CB C 13 33.260 0.004 . 1 . . 243 . . 14 ARG CB . 52977 1 114 . 1 . 1 14 14 ARG CG C 13 26.946 . . 1 . . 242 . . 14 ARG CG . 52977 1 115 . 1 . 1 14 14 ARG CD C 13 43.688 0.039 . 1 . . 244 . . 14 ARG CD . 52977 1 116 . 1 . 1 14 14 ARG N N 15 124.512 0.074 . 1 . . 21 . . 14 ARG N . 52977 1 117 . 1 . 1 15 15 LYS H H 1 7.852 0.005 . 1 . . 28 . . 15 LYS H . 52977 1 118 . 1 . 1 15 15 LYS HA H 1 4.373 0.004 . 1 . . 245 . . 15 LYS HA . 52977 1 119 . 1 . 1 15 15 LYS HB2 H 1 1.762 0.01 . 2 . . 124 . . 15 LYS HB2 . 52977 1 120 . 1 . 1 15 15 LYS HB3 H 1 1.921 0.007 . 2 . . 125 . . 15 LYS HB3 . 52977 1 121 . 1 . 1 15 15 LYS HG2 H 1 1.461 0.011 . 2 . . 123 . . 15 LYS HG2 . 52977 1 122 . 1 . 1 15 15 LYS HG3 H 1 1.631 0.008 . 2 . . 292 . . 15 LYS HG3 . 52977 1 123 . 1 . 1 15 15 LYS HE2 H 1 3.100 0.005 . 1 . . 121 . . 15 LYS HE2 . 52977 1 124 . 1 . 1 15 15 LYS HE3 H 1 3.100 0.005 . 1 . . 122 . . 15 LYS HE3 . 52977 1 125 . 1 . 1 15 15 LYS CA C 13 55.868 . . 1 . . 246 . . 15 LYS CA . 52977 1 126 . 1 . 1 15 15 LYS CB C 13 33.723 0.001 . 1 . . 247 . . 15 LYS CB . 52977 1 127 . 1 . 1 15 15 LYS CG C 13 26.901 0.044 . 1 . . 293 . . 15 LYS CG . 52977 1 128 . 1 . 1 15 15 LYS CE C 13 42.066 . . 1 . . 248 . . 15 LYS CE . 52977 1 129 . 1 . 1 15 15 LYS N N 15 121.063 0.075 . 1 . . 29 . . 15 LYS N . 52977 1 130 . 1 . 1 16 16 CYS H H 1 9.170 0.001 . 1 . . 1 . . 16 CYS H . 52977 1 131 . 1 . 1 16 16 CYS HA H 1 4.996 0.004 . 1 . . 116 . . 16 CYS HA . 52977 1 132 . 1 . 1 16 16 CYS HB2 H 1 3.181 0.007 . 2 . . 117 . . 16 CYS HB2 . 52977 1 133 . 1 . 1 16 16 CYS HB3 H 1 2.526 0.005 . 2 . . 118 . . 16 CYS HB3 . 52977 1 134 . 1 . 1 16 16 CYS CA C 13 55.597 . . 1 . . 230 . . 16 CYS CA . 52977 1 135 . 1 . 1 16 16 CYS CB C 13 41.115 0.067 . 1 . . 224 . . 16 CYS CB . 52977 1 136 . 1 . 1 16 16 CYS N N 15 119.296 0.072 . 1 . . 2 . . 16 CYS N . 52977 1 137 . 1 . 1 17 17 CYS H H 1 9.121 0.001 . 1 . . 18 . . 17 CYS H . 52977 1 138 . 1 . 1 17 17 CYS HA H 1 4.522 0.003 . 1 . . 119 . . 17 CYS HA . 52977 1 139 . 1 . 1 17 17 CYS HB2 H 1 2.485 0.005 . 2 . . 120 . . 17 CYS HB2 . 52977 1 140 . 1 . 1 17 17 CYS HB3 H 1 3.394 0.005 . 2 . . 227 . . 17 CYS HB3 . 52977 1 141 . 1 . 1 17 17 CYS CA C 13 53.943 . . 1 . . 239 . . 17 CYS CA . 52977 1 142 . 1 . 1 17 17 CYS CB C 13 40.516 0.0 . 1 . . 228 . . 17 CYS CB . 52977 1 143 . 1 . 1 17 17 CYS N N 15 121.105 0.058 . 1 . . 19 . . 17 CYS N . 52977 1 144 . 1 . 1 18 18 GLU H H 1 8.352 0.002 . 1 . . 8 . . 18 GLU H . 52977 1 145 . 1 . 1 18 18 GLU HA H 1 4.078 0.002 . 1 . . 134 . . 18 GLU HA . 52977 1 146 . 1 . 1 18 18 GLU HB2 H 1 1.935 0.01 . 1 . . 137 . . 18 GLU HB2 . 52977 1 147 . 1 . 1 18 18 GLU HB3 H 1 1.935 0.01 . 1 . . 138 . . 18 GLU HB3 . 52977 1 148 . 1 . 1 18 18 GLU HG2 H 1 2.295 0.004 . 1 . . 135 . . 18 GLU HG2 . 52977 1 149 . 1 . 1 18 18 GLU HG3 H 1 2.295 0.004 . 1 . . 136 . . 18 GLU HG3 . 52977 1 150 . 1 . 1 18 18 GLU CA C 13 58.069 . . 1 . . 238 . . 18 GLU CA . 52977 1 151 . 1 . 1 18 18 GLU CB C 13 29.581 . . 1 . . 249 . . 18 GLU CB . 52977 1 152 . 1 . 1 18 18 GLU CG C 13 35.984 . . 1 . . 250 . . 18 GLU CG . 52977 1 153 . 1 . 1 18 18 GLU N N 15 119.173 0.102 . 1 . . 9 . . 18 GLU N . 52977 1 154 . 1 . 1 19 19 GLY HA2 H 1 4.261 0.007 . 2 . . 277 . . 19 GLY HA2 . 52977 1 155 . 1 . 1 19 19 GLY HA3 H 1 3.624 0.007 . 2 . . 278 . . 19 GLY HA3 . 52977 1 156 . 1 . 1 19 19 GLY CA C 13 44.867 0.015 . 1 . . 279 . . 19 GLY CA . 52977 1 157 . 1 . 1 20 20 LEU H H 1 7.603 0.007 . 1 . . 42 . . 20 LEU H . 52977 1 158 . 1 . 1 20 20 LEU HA H 1 5.160 0.003 . 1 . . 139 . . 20 LEU HA . 52977 1 159 . 1 . 1 20 20 LEU HB2 H 1 2.138 0.01 . 1 . . 142 . . 20 LEU HB2 . 52977 1 160 . 1 . 1 20 20 LEU HB3 H 1 2.138 0.01 . 1 . . 143 . . 20 LEU HB3 . 52977 1 161 . 1 . 1 20 20 LEU HG H 1 1.280 0.003 . 1 . . 141 . . 20 LEU HG . 52977 1 162 . 1 . 1 20 20 LEU HD11 H 1 0.806 0.014 . 2 . . 140 . . 20 LEU HD11 . 52977 1 163 . 1 . 1 20 20 LEU HD12 H 1 0.806 0.014 . 2 . . 140 . . 20 LEU HD12 . 52977 1 164 . 1 . 1 20 20 LEU HD13 H 1 0.806 0.014 . 2 . . 140 . . 20 LEU HD13 . 52977 1 165 . 1 . 1 20 20 LEU HD21 H 1 0.796 0.024 . 2 . . 254 . . 20 LEU HD21 . 52977 1 166 . 1 . 1 20 20 LEU HD22 H 1 0.796 0.024 . 2 . . 254 . . 20 LEU HD22 . 52977 1 167 . 1 . 1 20 20 LEU HD23 H 1 0.796 0.024 . 2 . . 254 . . 20 LEU HD23 . 52977 1 168 . 1 . 1 20 20 LEU CA C 13 52.830 . . 1 . . 229 . . 20 LEU CA . 52977 1 169 . 1 . 1 20 20 LEU CB C 13 44.617 . . 1 . . 251 . . 20 LEU CB . 52977 1 170 . 1 . 1 20 20 LEU CG C 13 25.354 . . 1 . . 252 . . 20 LEU CG . 52977 1 171 . 1 . 1 20 20 LEU CD1 C 13 20.819 . . 2 . . 253 . . 20 LEU CD1 . 52977 1 172 . 1 . 1 20 20 LEU CD2 C 13 20.184 . . 2 . . 255 . . 20 LEU CD2 . 52977 1 173 . 1 . 1 20 20 LEU N N 15 120.451 0.076 . 1 . . 43 . . 20 LEU N . 52977 1 174 . 1 . 1 21 21 VAL H H 1 9.507 0.003 . 1 . . 6 . . 21 VAL H . 52977 1 175 . 1 . 1 21 21 VAL HA H 1 4.465 0.003 . 1 . . 62 . . 21 VAL HA . 52977 1 176 . 1 . 1 21 21 VAL HB H 1 1.862 0.001 . 1 . . 63 . . 21 VAL HB . 52977 1 177 . 1 . 1 21 21 VAL HG11 H 1 0.811 0.004 . 2 . . 64 . . 21 VAL HG11 . 52977 1 178 . 1 . 1 21 21 VAL HG12 H 1 0.811 0.004 . 2 . . 64 . . 21 VAL HG12 . 52977 1 179 . 1 . 1 21 21 VAL HG13 H 1 0.811 0.004 . 2 . . 64 . . 21 VAL HG13 . 52977 1 180 . 1 . 1 21 21 VAL HG21 H 1 0.697 0.014 . 2 . . 65 . . 21 VAL HG21 . 52977 1 181 . 1 . 1 21 21 VAL HG22 H 1 0.697 0.014 . 2 . . 65 . . 21 VAL HG22 . 52977 1 182 . 1 . 1 21 21 VAL HG23 H 1 0.697 0.014 . 2 . . 65 . . 21 VAL HG23 . 52977 1 183 . 1 . 1 21 21 VAL CA C 13 59.611 . . 1 . . 201 . . 21 VAL CA . 52977 1 184 . 1 . 1 21 21 VAL CB C 13 35.108 . . 1 . . 202 . . 21 VAL CB . 52977 1 185 . 1 . 1 21 21 VAL CG1 C 13 22.860 . . 2 . . 203 . . 21 VAL CG1 . 52977 1 186 . 1 . 1 21 21 VAL CG2 C 13 25.505 . . 2 . . 204 . . 21 VAL CG2 . 52977 1 187 . 1 . 1 21 21 VAL N N 15 118.400 0.067 . 1 . . 7 . . 21 VAL N . 52977 1 188 . 1 . 1 22 22 CYS H H 1 9.019 0.005 . 1 . . 31 . . 22 CYS H . 52977 1 189 . 1 . 1 22 22 CYS HA H 1 4.746 0.017 . 1 . . 82 . . 22 CYS HA . 52977 1 190 . 1 . 1 22 22 CYS HB2 H 1 3.364 0.008 . 2 . . 83 . . 22 CYS HB2 . 52977 1 191 . 1 . 1 22 22 CYS HB3 H 1 2.829 0.013 . 2 . . 84 . . 22 CYS HB3 . 52977 1 192 . 1 . 1 22 22 CYS CA C 13 57.713 . . 1 . . 256 . . 22 CYS CA . 52977 1 193 . 1 . 1 22 22 CYS CB C 13 39.618 0.018 . 1 . . 226 . . 22 CYS CB . 52977 1 194 . 1 . 1 22 22 CYS N N 15 123.877 0.046 . 1 . . 32 . . 22 CYS N . 52977 1 195 . 1 . 1 23 23 ARG H H 1 8.309 0.005 . 1 . . 46 . . 23 ARG H . 52977 1 196 . 1 . 1 23 23 ARG HA H 1 4.502 0.005 . 1 . . 69 . . 23 ARG HA . 52977 1 197 . 1 . 1 23 23 ARG HB2 H 1 1.672 0.003 . 1 . . 72 . . 23 ARG HB2 . 52977 1 198 . 1 . 1 23 23 ARG HB3 H 1 1.672 0.003 . 1 . . 73 . . 23 ARG HB3 . 52977 1 199 . 1 . 1 23 23 ARG HG2 H 1 1.461 0.003 . 1 . . 74 . . 23 ARG HG2 . 52977 1 200 . 1 . 1 23 23 ARG HG3 H 1 1.461 0.003 . 1 . . 75 . . 23 ARG HG3 . 52977 1 201 . 1 . 1 23 23 ARG HD2 H 1 3.157 0.005 . 2 . . 70 . . 23 ARG HD2 . 52977 1 202 . 1 . 1 23 23 ARG HD3 H 1 2.984 0.008 . 2 . . 71 . . 23 ARG HD3 . 52977 1 203 . 1 . 1 23 23 ARG CA C 13 54.593 . . 1 . . 231 . . 23 ARG CA . 52977 1 204 . 1 . 1 23 23 ARG CB C 13 30.108 . . 1 . . 257 . . 23 ARG CB . 52977 1 205 . 1 . 1 23 23 ARG CG C 13 29.064 . . 1 . . 258 . . 23 ARG CG . 52977 1 206 . 1 . 1 23 23 ARG CD C 13 43.274 0.031 . 1 . . 259 . . 23 ARG CD . 52977 1 207 . 1 . 1 23 23 ARG N N 15 135.434 0.084 . 1 . . 47 . . 23 ARG N . 52977 1 208 . 1 . 1 24 24 LEU H H 1 8.029 0.001 . 1 . . 52 . . 24 LEU H . 52977 1 209 . 1 . 1 24 24 LEU HA H 1 3.753 0.003 . 1 . . 90 . . 24 LEU HA . 52977 1 210 . 1 . 1 24 24 LEU HB2 H 1 1.136 0.003 . 1 . . 91 . . 24 LEU HB2 . 52977 1 211 . 1 . 1 24 24 LEU HB3 H 1 1.136 0.003 . 1 . . 92 . . 24 LEU HB3 . 52977 1 212 . 1 . 1 24 24 LEU HG H 1 1.128 0.01 . 1 . . 93 . . 24 LEU HG . 52977 1 213 . 1 . 1 24 24 LEU HD11 H 1 0.836 0.001 . 1 . . 94 . . 24 LEU HD11 . 52977 1 214 . 1 . 1 24 24 LEU HD12 H 1 0.836 0.001 . 1 . . 94 . . 24 LEU HD12 . 52977 1 215 . 1 . 1 24 24 LEU HD13 H 1 0.836 0.001 . 1 . . 94 . . 24 LEU HD13 . 52977 1 216 . 1 . 1 24 24 LEU HD21 H 1 0.836 0.001 . 1 . . 95 . . 24 LEU HD21 . 52977 1 217 . 1 . 1 24 24 LEU HD22 H 1 0.836 0.001 . 1 . . 95 . . 24 LEU HD22 . 52977 1 218 . 1 . 1 24 24 LEU HD23 H 1 0.836 0.001 . 1 . . 95 . . 24 LEU HD23 . 52977 1 219 . 1 . 1 24 24 LEU CA C 13 61.604 . . 1 . . 185 . . 24 LEU CA . 52977 1 220 . 1 . 1 24 24 LEU CB C 13 40.300 . . 1 . . 187 . . 24 LEU CB . 52977 1 221 . 1 . 1 24 24 LEU CG C 13 25.762 . . 1 . . 188 . . 24 LEU CG . 52977 1 222 . 1 . 1 24 24 LEU CD1 C 13 26.497 . . 1 . . 189 . . 24 LEU CD1 . 52977 1 223 . 1 . 1 24 24 LEU CD2 C 13 26.497 . . 1 . . 190 . . 24 LEU CD2 . 52977 1 224 . 1 . 1 24 24 LEU N N 15 123.683 0.051 . 1 . . 53 . . 24 LEU N . 52977 1 225 . 1 . 1 25 25 TRP H H 1 8.117 0.004 . 1 . . 166 . . 25 TRP H . 52977 1 226 . 1 . 1 25 25 TRP HA H 1 5.250 0.004 . 1 . . 148 . . 25 TRP HA . 52977 1 227 . 1 . 1 25 25 TRP HB2 H 1 3.008 0.008 . 2 . . 149 . . 25 TRP HB2 . 52977 1 228 . 1 . 1 25 25 TRP HB3 H 1 2.728 0.015 . 2 . . 150 . . 25 TRP HB3 . 52977 1 229 . 1 . 1 25 25 TRP HD1 H 1 7.054 0.008 . 1 . . 274 . . 25 TRP HD1 . 52977 1 230 . 1 . 1 25 25 TRP HE1 H 1 10.300 0.011 . 1 . . 176 . . 25 TRP HE1 . 52977 1 231 . 1 . 1 25 25 TRP HE3 H 1 7.457 . . 1 . . 275 . . 25 TRP HE3 . 52977 1 232 . 1 . 1 25 25 TRP CA C 13 56.499 . . 1 . . 193 . . 25 TRP CA . 52977 1 233 . 1 . 1 25 25 TRP CB C 13 32.250 0.003 . 1 . . 194 . . 25 TRP CB . 52977 1 234 . 1 . 1 25 25 TRP N N 15 116.487 0.067 . 1 . . 41 . . 25 TRP N . 52977 1 235 . 1 . 1 25 25 TRP NE1 N 15 129.993 0.053 . 1 . . 177 . . 25 TRP NE1 . 52977 1 236 . 1 . 1 26 26 CYS H H 1 8.824 0.002 . 1 . . 54 . . 26 CYS H . 52977 1 237 . 1 . 1 26 26 CYS HA H 1 4.918 0.009 . 1 . . 112 . . 26 CYS HA . 52977 1 238 . 1 . 1 26 26 CYS HB2 H 1 3.485 0.008 . 2 . . 113 . . 26 CYS HB2 . 52977 1 239 . 1 . 1 26 26 CYS HB3 H 1 2.815 0.009 . 2 . . 114 . . 26 CYS HB3 . 52977 1 240 . 1 . 1 26 26 CYS CA C 13 55.842 . . 1 . . 260 . . 26 CYS CA . 52977 1 241 . 1 . 1 26 26 CYS CB C 13 40.721 0.019 . 1 . . 225 . . 26 CYS CB . 52977 1 242 . 1 . 1 26 26 CYS N N 15 118.525 0.061 . 1 . . 55 . . 26 CYS N . 52977 1 243 . 1 . 1 27 27 LYS H H 1 9.519 0.007 . 1 . . 12 . . 27 LYS H . 52977 1 244 . 1 . 1 27 27 LYS HA H 1 5.029 0.011 . 1 . . 76 . . 27 LYS HA . 52977 1 245 . 1 . 1 27 27 LYS HB2 H 1 2.114 0.01 . 2 . . 79 . . 27 LYS HB2 . 52977 1 246 . 1 . 1 27 27 LYS HB3 H 1 1.691 0.011 . 2 . . 80 . . 27 LYS HB3 . 52977 1 247 . 1 . 1 27 27 LYS HG2 H 1 1.515 0.019 . 2 . . 81 . . 27 LYS HG2 . 52977 1 248 . 1 . 1 27 27 LYS HG3 H 1 1.279 0.008 . 2 . . 276 . . 27 LYS HG3 . 52977 1 249 . 1 . 1 27 27 LYS HD2 H 1 2.216 . . 2 . . 297 . . 27 LYS HD2 . 52977 1 250 . 1 . 1 27 27 LYS HD3 H 1 2.236 . . 2 . . 298 . . 27 LYS HD3 . 52977 1 251 . 1 . 1 27 27 LYS HE2 H 1 2.747 0.005 . 1 . . 77 . . 27 LYS HE2 . 52977 1 252 . 1 . 1 27 27 LYS HE3 H 1 2.747 0.005 . 1 . . 78 . . 27 LYS HE3 . 52977 1 253 . 1 . 1 27 27 LYS CA C 13 55.022 . . 1 . . 240 . . 27 LYS CA . 52977 1 254 . 1 . 1 27 27 LYS CB C 13 35.918 0.018 . 1 . . 283 . . 27 LYS CB . 52977 1 255 . 1 . 1 27 27 LYS CG C 13 25.319 0.036 . 1 . . 282 . . 27 LYS CG . 52977 1 256 . 1 . 1 27 27 LYS CE C 13 41.767 . . 1 . . 261 . . 27 LYS CE . 52977 1 257 . 1 . 1 27 27 LYS N N 15 126.762 0.069 . 1 . . 13 . . 27 LYS N . 52977 1 258 . 1 . 1 28 28 LYS H H 1 8.956 0.004 . 1 . . 50 . . 28 LYS H . 52977 1 259 . 1 . 1 28 28 LYS HA H 1 4.364 0.005 . 1 . . 108 . . 28 LYS HA . 52977 1 260 . 1 . 1 28 28 LYS HB2 H 1 1.598 0.008 . 2 . . 110 . . 28 LYS HB2 . 52977 1 261 . 1 . 1 28 28 LYS HB3 H 1 1.856 0.008 . 2 . . 111 . . 28 LYS HB3 . 52977 1 262 . 1 . 1 28 28 LYS HG2 H 1 1.122 0.015 . 2 . . 109 . . 28 LYS HG2 . 52977 1 263 . 1 . 1 28 28 LYS HG3 H 1 1.330 0.01 . 2 . . 284 . . 28 LYS HG3 . 52977 1 264 . 1 . 1 28 28 LYS CA C 13 57.222 . . 1 . . 234 . . 28 LYS CA . 52977 1 265 . 1 . 1 28 28 LYS CB C 13 33.260 0.004 . 1 . . 285 . . 28 LYS CB . 52977 1 266 . 1 . 1 28 28 LYS CG C 13 27.067 0.009 . 1 . . 262 . . 28 LYS CG . 52977 1 267 . 1 . 1 28 28 LYS N N 15 120.375 0.051 . 1 . . 51 . . 28 LYS N . 52977 1 268 . 1 . 1 29 29 LYS H H 1 8.257 0.005 . 1 . . 10 . . 29 LYS H . 52977 1 269 . 1 . 1 29 29 LYS HA H 1 3.958 0.008 . 1 . . 104 . . 29 LYS HA . 52977 1 270 . 1 . 1 29 29 LYS HB2 H 1 1.753 0.008 . 2 . . 107 . . 29 LYS HB2 . 52977 1 271 . 1 . 1 29 29 LYS HB3 H 1 1.607 0.009 . 2 . . 263 . . 29 LYS HB3 . 52977 1 272 . 1 . 1 29 29 LYS HG2 H 1 1.291 0.004 . 2 . . 287 . . 29 LYS HG2 . 52977 1 273 . 1 . 1 29 29 LYS HG3 H 1 1.291 0.004 . 2 . . 288 . . 29 LYS HG3 . 52977 1 274 . 1 . 1 29 29 LYS HE2 H 1 2.854 0.002 . 1 . . 105 . . 29 LYS HE2 . 52977 1 275 . 1 . 1 29 29 LYS HE3 H 1 2.854 0.002 . 1 . . 106 . . 29 LYS HE3 . 52977 1 276 . 1 . 1 29 29 LYS CA C 13 58.362 . . 1 . . 235 . . 29 LYS CA . 52977 1 277 . 1 . 1 29 29 LYS CB C 13 32.828 0.008 . 1 . . 286 . . 29 LYS CB . 52977 1 278 . 1 . 1 29 29 LYS CG C 13 25.354 . . 1 . . 289 . . 29 LYS CG . 52977 1 279 . 1 . 1 29 29 LYS CE C 13 41.865 . . 1 . . 264 . . 29 LYS CE . 52977 1 280 . 1 . 1 29 29 LYS N N 15 121.900 0.055 . 1 . . 11 . . 29 LYS N . 52977 1 281 . 1 . 1 30 30 ILE H H 1 7.709 0.001 . 1 . . 57 . . 30 ILE H . 52977 1 282 . 1 . 1 30 30 ILE HA H 1 4.124 0.004 . 1 . . 155 . . 30 ILE HA . 52977 1 283 . 1 . 1 30 30 ILE HB H 1 1.847 0.001 . 1 . . 156 . . 30 ILE HB . 52977 1 284 . 1 . 1 30 30 ILE HG12 H 1 1.118 . . 2 . . 269 . . 30 ILE HG12 . 52977 1 285 . 1 . 1 30 30 ILE HG13 H 1 1.118 0.0 . 2 . . 272 . . 30 ILE HG13 . 52977 1 286 . 1 . 1 30 30 ILE HG21 H 1 1.311 0.011 . 1 . . 270 . . 30 ILE HG21 . 52977 1 287 . 1 . 1 30 30 ILE HG22 H 1 1.311 0.011 . 1 . . 270 . . 30 ILE HG22 . 52977 1 288 . 1 . 1 30 30 ILE HG23 H 1 1.311 0.011 . 1 . . 270 . . 30 ILE HG23 . 52977 1 289 . 1 . 1 30 30 ILE HD11 H 1 0.766 0.006 . 1 . . 265 . . 30 ILE HD11 . 52977 1 290 . 1 . 1 30 30 ILE HD12 H 1 0.766 0.006 . 1 . . 265 . . 30 ILE HD12 . 52977 1 291 . 1 . 1 30 30 ILE HD13 H 1 0.766 0.006 . 1 . . 265 . . 30 ILE HD13 . 52977 1 292 . 1 . 1 30 30 ILE CA C 13 60.991 . . 1 . . 186 . . 30 ILE CA . 52977 1 293 . 1 . 1 30 30 ILE CB C 13 38.497 . . 1 . . 191 . . 30 ILE CB . 52977 1 294 . 1 . 1 30 30 ILE CG1 C 13 27.075 . . 1 . . 273 . . 30 ILE CG1 . 52977 1 295 . 1 . 1 30 30 ILE CG2 C 13 14.821 . . 1 . . 271 . . 30 ILE CG2 . 52977 1 296 . 1 . 1 30 30 ILE CD1 C 13 17.563 . . 1 . . 192 . . 30 ILE CD1 . 52977 1 297 . 1 . 1 30 30 ILE N N 15 116.712 0.072 . 1 . . 56 . . 30 ILE N . 52977 1 298 . 1 . 1 31 31 GLU H H 1 7.940 0.005 . 1 . . 44 . . 31 GLU H . 52977 1 299 . 1 . 1 31 31 GLU HA H 1 4.312 0.005 . 1 . . 85 . . 31 GLU HA . 52977 1 300 . 1 . 1 31 31 GLU HB2 H 1 2.040 0.023 . 1 . . 88 . . 31 GLU HB2 . 52977 1 301 . 1 . 1 31 31 GLU HB3 H 1 2.040 0.023 . 1 . . 89 . . 31 GLU HB3 . 52977 1 302 . 1 . 1 31 31 GLU HG2 H 1 2.232 0.006 . 2 . . 86 . . 31 GLU HG2 . 52977 1 303 . 1 . 1 31 31 GLU HG3 H 1 2.231 0.006 . 2 . . 87 . . 31 GLU HG3 . 52977 1 304 . 1 . 1 31 31 GLU CA C 13 56.116 . . 1 . . 233 . . 31 GLU CA . 52977 1 305 . 1 . 1 31 31 GLU CB C 13 31.001 . . 1 . . 266 . . 31 GLU CB . 52977 1 306 . 1 . 1 31 31 GLU CG C 13 40.279 . . 1 . . 267 . . 31 GLU CG . 52977 1 307 . 1 . 1 31 31 GLU N N 15 123.738 0.064 . 1 . . 45 . . 31 GLU N . 52977 1 308 . 1 . 1 32 32 TRP H H 1 7.663 0.001 . 1 . . 171 . . 32 TRP H . 52977 1 309 . 1 . 1 32 32 TRP HA H 1 4.467 0.001 . 1 . . 66 . . 32 TRP HA . 52977 1 310 . 1 . 1 32 32 TRP HB2 H 1 3.326 0.002 . 2 . . 67 . . 32 TRP HB2 . 52977 1 311 . 1 . 1 32 32 TRP HB3 H 1 3.157 0.006 . 2 . . 68 . . 32 TRP HB3 . 52977 1 312 . 1 . 1 32 32 TRP HD1 H 1 7.189 0.001 . 1 . . 178 . . 32 TRP HD1 . 52977 1 313 . 1 . 1 32 32 TRP HE1 H 1 9.972 0.005 . 1 . . 169 . . 32 TRP HE1 . 52977 1 314 . 1 . 1 32 32 TRP HE3 H 1 7.515 . . 1 . . 179 . . 32 TRP HE3 . 52977 1 315 . 1 . 1 32 32 TRP CA C 13 58.760 . . 1 . . 200 . . 32 TRP CA . 52977 1 316 . 1 . 1 32 32 TRP CB C 13 30.112 0.077 . 1 . . 199 . . 32 TRP CB . 52977 1 317 . 1 . 1 32 32 TRP N N 15 127.169 0.066 . 1 . . 5 . . 32 TRP N . 52977 1 318 . 1 . 1 32 32 TRP NE1 N 15 128.527 0.055 . 1 . . 170 . . 32 TRP NE1 . 52977 1 stop_ save_