################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26003 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Standard _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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/HMQC' 1 $15N-13C isotropic 26003 1 2 '2D 1H-15N HSQC/HMQC' 1 $15N-13C isotropic 26003 1 3 '2D 1H-13C HSQC/HMQC' 1 $15N-13C isotropic 26003 1 4 '2D 1H-13C HSQC/HMQC' 1 $15N-13C isotropic 26003 1 5 '2D 1H-13C HSQC/HMQC' 1 $15N-13C isotropic 26003 1 6 '3D HNCO' 1 $15N-13C isotropic 26003 1 7 'HNCACO (H[N[ca[CO]]])' 1 $15N-13C isotropic 26003 1 8 'HNCOCACB (H[N[co[{CA|ca[C]}]]])' 1 $15N-13C isotropic 26003 1 9 '3D HNCACB' 1 $15N-13C isotropic 26003 1 10 '2D 1H-1H TOCSY' 1 $15N-13C isotropic 26003 1 11 '2D 1H-1H NOESY' 1 $15N-13C isotropic 26003 1 12 '3D HCCH-TOCSY' 1 $15N-13C isotropic 26003 1 13 '13C HSQC NOESY (H_H[{N|C}].through-space)' 1 $15N-13C isotropic 26003 1 14 '13C Aro HSQC NOESY (H_H[{N|C}].through-space)' 1 $15N-13C isotropic 26003 1 15 '15N HSQC NOESY (H_H[{N|C}].through-space)' 1 $15N-13C isotropic 26003 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 4 $CcpNmr_Analysis . . 26003 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.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 1 1 GLY HA2 H 1 3.772 0.005 . 1 . . 288 . . 1 GLY HA2 . 26003 1 2 . 1 1 1 1 GLY HA3 H 1 3.772 0.005 . 1 . . 287 . . 1 GLY HA3 . 26003 1 3 . 1 1 1 1 GLY C C 13 169.781 0.014 . 1 . . 92 . . 1 GLY C . 26003 1 4 . 1 1 1 1 GLY CA C 13 43.151 0.064 . 1 . . 91 . . 1 GLY CA . 26003 1 5 . 1 1 2 2 LEU H H 1 8.469 0.008 . 1 . . 280 . . 2 LEU H . 26003 1 6 . 1 1 2 2 LEU HA H 1 4.291 0.003 . 1 . . 281 . . 2 LEU HA . 26003 1 7 . 1 1 2 2 LEU HB2 H 1 1.524 0.002 . 1 . . 283 . . 2 LEU HB2 . 26003 1 8 . 1 1 2 2 LEU HB3 H 1 1.524 0.002 . 1 . . 282 . . 2 LEU HB3 . 26003 1 9 . 1 1 2 2 LEU HG H 1 1.527 0.004 . 1 . . 284 . . 2 LEU HG . 26003 1 10 . 1 1 2 2 LEU HD11 H 1 0.802 0.003 . 2 . . 285 . . 2 LEU HD11 . 26003 1 11 . 1 1 2 2 LEU HD12 H 1 0.802 0.003 . 2 . . 285 . . 2 LEU HD12 . 26003 1 12 . 1 1 2 2 LEU HD13 H 1 0.802 0.003 . 2 . . 285 . . 2 LEU HD13 . 26003 1 13 . 1 1 2 2 LEU HD21 H 1 0.839 0.005 . 2 . . 286 . . 2 LEU HD21 . 26003 1 14 . 1 1 2 2 LEU HD22 H 1 0.839 0.005 . 2 . . 286 . . 2 LEU HD22 . 26003 1 15 . 1 1 2 2 LEU HD23 H 1 0.839 0.005 . 2 . . 286 . . 2 LEU HD23 . 26003 1 16 . 1 1 2 2 LEU C C 13 177.323 0.007 . 1 . . 88 . . 2 LEU C . 26003 1 17 . 1 1 2 2 LEU CA C 13 55.569 0.022 . 1 . . 90 . . 2 LEU CA . 26003 1 18 . 1 1 2 2 LEU CB C 13 42.598 0.036 . 1 . . 89 . . 2 LEU CB . 26003 1 19 . 1 1 2 2 LEU CG C 13 26.926 0.043 . 1 . . 251 . . 2 LEU CG . 26003 1 20 . 1 1 2 2 LEU CD1 C 13 23.608 0.017 . 2 . . 250 . . 2 LEU CD1 . 26003 1 21 . 1 1 2 2 LEU CD2 C 13 24.626 0.028 . 2 . . 249 . . 2 LEU CD2 . 26003 1 22 . 1 1 2 2 LEU N N 15 121.784 0.058 . 1 . . 294 . . 2 LEU N . 26003 1 23 . 1 1 3 3 ILE H H 1 8.173 0.008 . 1 . . 22 . . 3 ILE H . 26003 1 24 . 1 1 3 3 ILE HA H 1 4.094 0.002 . 1 . . 201 . . 3 ILE HA . 26003 1 25 . 1 1 3 3 ILE HB H 1 1.772 0.003 . 1 . . 184 . . 3 ILE HB . 26003 1 26 . 1 1 3 3 ILE HG12 H 1 1.119 0.003 . 2 . . 346 . . 3 ILE HG12 . 26003 1 27 . 1 1 3 3 ILE HG13 H 1 1.409 0.003 . 2 . . 347 . . 3 ILE HG13 . 26003 1 28 . 1 1 3 3 ILE HG21 H 1 0.820 0.003 . 1 . . 247 . . 3 ILE HG21 . 26003 1 29 . 1 1 3 3 ILE HG22 H 1 0.820 0.003 . 1 . . 247 . . 3 ILE HG22 . 26003 1 30 . 1 1 3 3 ILE HG23 H 1 0.820 0.003 . 1 . . 247 . . 3 ILE HG23 . 26003 1 31 . 1 1 3 3 ILE HD11 H 1 0.777 0.002 . 1 . . 345 . . 3 ILE HD11 . 26003 1 32 . 1 1 3 3 ILE HD12 H 1 0.777 0.002 . 1 . . 345 . . 3 ILE HD12 . 26003 1 33 . 1 1 3 3 ILE HD13 H 1 0.777 0.002 . 1 . . 345 . . 3 ILE HD13 . 26003 1 34 . 1 1 3 3 ILE C C 13 176.124 0.008 . 1 . . 87 . . 3 ILE C . 26003 1 35 . 1 1 3 3 ILE CA C 13 61.078 0.025 . 1 . . 86 . . 3 ILE CA . 26003 1 36 . 1 1 3 3 ILE CB C 13 38.485 0.011 . 1 . . 85 . . 3 ILE CB . 26003 1 37 . 1 1 3 3 ILE CG1 C 13 27.322 0.011 . 1 . . 245 . . 3 ILE CG1 . 26003 1 38 . 1 1 3 3 ILE CG2 C 13 17.344 0.011 . 1 . . 246 . . 3 ILE CG2 . 26003 1 39 . 1 1 3 3 ILE CD1 C 13 12.642 0.021 . 1 . . 248 . . 3 ILE CD1 . 26003 1 40 . 1 1 3 3 ILE N N 15 121.967 0.018 . 1 . . 23 . . 3 ILE N . 26003 1 41 . 1 1 4 4 GLU H H 1 8.430 0.008 . 1 . . 47 . . 4 GLU H . 26003 1 42 . 1 1 4 4 GLU HA H 1 4.250 0.003 . 1 . . 314 . . 4 GLU HA . 26003 1 43 . 1 1 4 4 GLU HB2 H 1 1.866 0.003 . 2 . . 63 . . 4 GLU HB2 . 26003 1 44 . 1 1 4 4 GLU HB3 H 1 1.976 0.004 . 2 . . 313 . . 4 GLU HB3 . 26003 1 45 . 1 1 4 4 GLU HG2 H 1 2.212 0.003 . 1 . . 178 . . 4 GLU HG2 . 26003 1 46 . 1 1 4 4 GLU HG3 H 1 2.212 0.003 . 1 . . 177 . . 4 GLU HG3 . 26003 1 47 . 1 1 4 4 GLU C C 13 176.124 0.014 . 1 . . 82 . . 4 GLU C . 26003 1 48 . 1 1 4 4 GLU CA C 13 56.472 0.027 . 1 . . 84 . . 4 GLU CA . 26003 1 49 . 1 1 4 4 GLU CB C 13 30.043 0.022 . 1 . . 83 . . 4 GLU CB . 26003 1 50 . 1 1 4 4 GLU CG C 13 35.591 0.007 . 1 . . 229 . . 4 GLU CG . 26003 1 51 . 1 1 4 4 GLU N N 15 125.313 0.027 . 1 . . 48 . . 4 GLU N . 26003 1 52 . 1 1 5 5 SER H H 1 8.230 0.007 . 1 . . 17 . . 5 SER H . 26003 1 53 . 1 1 5 5 SER HA H 1 4.377 0.003 . 1 . . 296 . . 5 SER HA . 26003 1 54 . 1 1 5 5 SER HB2 H 1 3.764 0.004 . 1 . . 129 . . 5 SER HB2 . 26003 1 55 . 1 1 5 5 SER HB3 H 1 3.764 0.004 . 1 . . 130 . . 5 SER HB3 . 26003 1 56 . 1 1 5 5 SER C C 13 174.195 0.012 . 1 . . 79 . . 5 SER C . 26003 1 57 . 1 1 5 5 SER CA C 13 58.215 0.032 . 1 . . 80 . . 5 SER CA . 26003 1 58 . 1 1 5 5 SER CB C 13 63.800 0.025 . 1 . . 81 . . 5 SER CB . 26003 1 59 . 1 1 5 5 SER N N 15 117.155 0.028 . 1 . . 295 . . 5 SER N . 26003 1 60 . 1 1 6 6 ILE H H 1 8.054 0.008 . 1 . . 13 . . 6 ILE H . 26003 1 61 . 1 1 6 6 ILE HA H 1 4.130 0.004 . 1 . . 138 . . 6 ILE HA . 26003 1 62 . 1 1 6 6 ILE HB H 1 1.803 0.003 . 1 . . 137 . . 6 ILE HB . 26003 1 63 . 1 1 6 6 ILE HG12 H 1 1.108 0.004 . 2 . . 343 . . 6 ILE HG12 . 26003 1 64 . 1 1 6 6 ILE HG13 H 1 1.383 0.003 . 2 . . 344 . . 6 ILE HG13 . 26003 1 65 . 1 1 6 6 ILE HG21 H 1 0.847 0.003 . 1 . . 242 . . 6 ILE HG21 . 26003 1 66 . 1 1 6 6 ILE HG22 H 1 0.847 0.003 . 1 . . 242 . . 6 ILE HG22 . 26003 1 67 . 1 1 6 6 ILE HG23 H 1 0.847 0.003 . 1 . . 242 . . 6 ILE HG23 . 26003 1 68 . 1 1 6 6 ILE HD11 H 1 0.784 0.003 . 1 . . 342 . . 6 ILE HD11 . 26003 1 69 . 1 1 6 6 ILE HD12 H 1 0.784 0.003 . 1 . . 342 . . 6 ILE HD12 . 26003 1 70 . 1 1 6 6 ILE HD13 H 1 0.784 0.003 . 1 . . 342 . . 6 ILE HD13 . 26003 1 71 . 1 1 6 6 ILE C C 13 175.751 0.005 . 1 . . 76 . . 6 ILE C . 26003 1 72 . 1 1 6 6 ILE CA C 13 61.144 0.023 . 1 . . 78 . . 6 ILE CA . 26003 1 73 . 1 1 6 6 ILE CB C 13 38.864 0.038 . 1 . . 77 . . 6 ILE CB . 26003 1 74 . 1 1 6 6 ILE CG1 C 13 27.084 0.013 . 1 . . 241 . . 6 ILE CG1 . 26003 1 75 . 1 1 6 6 ILE CG2 C 13 17.495 0.041 . 1 . . 243 . . 6 ILE CG2 . 26003 1 76 . 1 1 6 6 ILE CD1 C 13 13.029 0.014 . 1 . . 244 . . 6 ILE CD1 . 26003 1 77 . 1 1 6 6 ILE N N 15 122.530 0.035 . 1 . . 14 . . 6 ILE N . 26003 1 78 . 1 1 7 7 ALA H H 1 8.288 0.007 . 1 . . 45 . . 7 ALA H . 26003 1 79 . 1 1 7 7 ALA HA H 1 4.363 0.005 . 1 . . 289 . . 7 ALA HA . 26003 1 80 . 1 1 7 7 ALA HB1 H 1 1.310 0.003 . 1 . . 66 . . 7 ALA HB1 . 26003 1 81 . 1 1 7 7 ALA HB2 H 1 1.310 0.003 . 1 . . 66 . . 7 ALA HB2 . 26003 1 82 . 1 1 7 7 ALA HB3 H 1 1.310 0.003 . 1 . . 66 . . 7 ALA HB3 . 26003 1 83 . 1 1 7 7 ALA C C 13 176.569 0.001 . 1 . . 74 . . 7 ALA C . 26003 1 84 . 1 1 7 7 ALA CA C 13 52.089 0.03 . 1 . . 70 . . 7 ALA CA . 26003 1 85 . 1 1 7 7 ALA CB C 13 19.111 0.038 . 1 . . 69 . . 7 ALA CB . 26003 1 86 . 1 1 7 7 ALA N N 15 128.324 0.042 . 1 . . 46 . . 7 ALA N . 26003 1 87 . 1 1 8 8 CYS H H 1 7.877 0.007 . 1 . . 55 . . 8 CYS H . 26003 1 88 . 1 1 8 8 CYS HA H 1 4.720 0.001 . 1 . . 73 . . 8 CYS HA . 26003 1 89 . 1 1 8 8 CYS HB2 H 1 2.861 0.006 . 2 . . 292 . . 8 CYS HB2 . 26003 1 90 . 1 1 8 8 CYS HB3 H 1 3.130 0.008 . 2 . . 293 . . 8 CYS HB3 . 26003 1 91 . 1 1 8 8 CYS C C 13 173.374 0.009 . 1 . . 75 . . 8 CYS C . 26003 1 92 . 1 1 8 8 CYS CA C 13 54.218 0.02 . 1 . . 71 . . 8 CYS CA . 26003 1 93 . 1 1 8 8 CYS CB C 13 42.154 0.032 . 1 . . 72 . . 8 CYS CB . 26003 1 94 . 1 1 8 8 CYS N N 15 115.591 0.06 . 1 . . 56 . . 8 CYS N . 26003 1 95 . 1 1 9 9 MET H H 1 9.109 0.01 . 1 . . 9 . . 9 MET H . 26003 1 96 . 1 1 9 9 MET HA H 1 4.882 0.006 . 1 . . 156 . . 9 MET HA . 26003 1 97 . 1 1 9 9 MET HB2 H 1 1.955 0.006 . 2 . . 157 . . 9 MET HB2 . 26003 1 98 . 1 1 9 9 MET HB3 H 1 2.288 0.004 . 2 . . 158 . . 9 MET HB3 . 26003 1 99 . 1 1 9 9 MET HG2 H 1 2.613 0.006 . 2 . . 159 . . 9 MET HG2 . 26003 1 100 . 1 1 9 9 MET HG3 H 1 3.035 0.006 . 2 . . 316 . . 9 MET HG3 . 26003 1 101 . 1 1 9 9 MET HE1 H 1 2.068 0.005 . 1 . . 318 . . 9 MET HE1 . 26003 1 102 . 1 1 9 9 MET HE2 H 1 2.068 0.005 . 1 . . 318 . . 9 MET HE2 . 26003 1 103 . 1 1 9 9 MET HE3 H 1 2.068 0.005 . 1 . . 318 . . 9 MET HE3 . 26003 1 104 . 1 1 9 9 MET C C 13 176.934 0.007 . 1 . . 93 . . 9 MET C . 26003 1 105 . 1 1 9 9 MET CA C 13 53.866 0.037 . 1 . . 95 . . 9 MET CA . 26003 1 106 . 1 1 9 9 MET CB C 13 34.470 0.027 . 1 . . 94 . . 9 MET CB . 26003 1 107 . 1 1 9 9 MET CG C 13 32.007 0.017 . 1 . . 160 . . 9 MET CG . 26003 1 108 . 1 1 9 9 MET CE C 13 18.298 0.018 . 1 . . 234 . . 9 MET CE . 26003 1 109 . 1 1 9 9 MET N N 15 117.859 0.023 . 1 . . 10 . . 9 MET N . 26003 1 110 . 1 1 10 10 GLN H H 1 8.124 0.008 . 1 . . 57 . . 10 GLN H . 26003 1 111 . 1 1 10 10 GLN HA H 1 4.327 0.004 . 1 . . 213 . . 10 GLN HA . 26003 1 112 . 1 1 10 10 GLN HB2 H 1 1.903 0.002 . 2 . . 169 . . 10 GLN HB2 . 26003 1 113 . 1 1 10 10 GLN HB3 H 1 2.318 0.003 . 2 . . 170 . . 10 GLN HB3 . 26003 1 114 . 1 1 10 10 GLN HG2 H 1 2.462 0.004 . 2 . . 320 . . 10 GLN HG2 . 26003 1 115 . 1 1 10 10 GLN HG3 H 1 2.517 0.003 . 2 . . 321 . . 10 GLN HG3 . 26003 1 116 . 1 1 10 10 GLN HE21 H 1 7.535 0.006 . 1 . . 26 . . 10 GLN HE21 . 26003 1 117 . 1 1 10 10 GLN HE22 H 1 6.808 0.005 . 1 . . 30 . . 10 GLN HE22 . 26003 1 118 . 1 1 10 10 GLN C C 13 172.974 0.019 . 1 . . 98 . . 10 GLN C . 26003 1 119 . 1 1 10 10 GLN CA C 13 55.201 0.012 . 1 . . 96 . . 10 GLN CA . 26003 1 120 . 1 1 10 10 GLN CB C 13 29.807 0.027 . 1 . . 97 . . 10 GLN CB . 26003 1 121 . 1 1 10 10 GLN CG C 13 33.544 0.036 . 1 . . 102 . . 10 GLN CG . 26003 1 122 . 1 1 10 10 GLN CD C 13 180.259 0.001 . 1 . . 103 . . 10 GLN CD . 26003 1 123 . 1 1 10 10 GLN N N 15 123.943 0.026 . 1 . . 58 . . 10 GLN N . 26003 1 124 . 1 1 10 10 GLN NE2 N 15 112.824 0.053 . 1 . . 27 . . 10 GLN NE2 . 26003 1 125 . 1 1 11 11 LYS H H 1 8.267 0.004 . 1 . . 49 . . 11 LYS H . 26003 1 126 . 1 1 11 11 LYS HA H 1 3.526 0.005 . 1 . . 329 . . 11 LYS HA . 26003 1 127 . 1 1 11 11 LYS HB2 H 1 1.496 0.003 . 2 . . 332 . . 11 LYS HB2 . 26003 1 128 . 1 1 11 11 LYS HB3 H 1 1.787 0.002 . 2 . . 335 . . 11 LYS HB3 . 26003 1 129 . 1 1 11 11 LYS HG2 H 1 1.078 0.003 . 2 . . 330 . . 11 LYS HG2 . 26003 1 130 . 1 1 11 11 LYS HG3 H 1 1.146 0.002 . 2 . . 331 . . 11 LYS HG3 . 26003 1 131 . 1 1 11 11 LYS HD2 H 1 1.568 0.004 . 2 . . 333 . . 11 LYS HD2 . 26003 1 132 . 1 1 11 11 LYS HD3 H 1 1.652 0.003 . 2 . . 334 . . 11 LYS HD3 . 26003 1 133 . 1 1 11 11 LYS HE2 H 1 2.961 0.002 . 2 . . 336 . . 11 LYS HE2 . 26003 1 134 . 1 1 11 11 LYS HE3 H 1 3.003 0.003 . 2 . . 337 . . 11 LYS HE3 . 26003 1 135 . 1 1 11 11 LYS HZ1 H 1 7.495 0.006 . 1 . . 67 . . 11 LYS HZ1 . 26003 1 136 . 1 1 11 11 LYS HZ2 H 1 7.495 0.006 . 1 . . 67 . . 11 LYS HZ2 . 26003 1 137 . 1 1 11 11 LYS HZ3 H 1 7.495 0.006 . 1 . . 67 . . 11 LYS HZ3 . 26003 1 138 . 1 1 11 11 LYS C C 13 177.296 0.018 . 1 . . 99 . . 11 LYS C . 26003 1 139 . 1 1 11 11 LYS CA C 13 58.665 0.018 . 1 . . 101 . . 11 LYS CA . 26003 1 140 . 1 1 11 11 LYS CB C 13 32.942 0.031 . 1 . . 100 . . 11 LYS CB . 26003 1 141 . 1 1 11 11 LYS CG C 13 23.972 0.003 . 1 . . 196 . . 11 LYS CG . 26003 1 142 . 1 1 11 11 LYS CD C 13 29.779 0.008 . 1 . . 195 . . 11 LYS CD . 26003 1 143 . 1 1 11 11 LYS CE C 13 42.050 0.007 . 1 . . 194 . . 11 LYS CE . 26003 1 144 . 1 1 11 11 LYS N N 15 118.817 0.049 . 1 . . 50 . . 11 LYS N . 26003 1 145 . 1 1 11 11 LYS NZ N 15 32.610 0.009 . 1 . . 68 . . 11 LYS NZ . 26003 1 146 . 1 1 12 12 GLY H H 1 9.436 0.007 . 1 . . 20 . . 12 GLY H . 26003 1 147 . 1 1 12 12 GLY HA2 H 1 3.619 0.006 . 2 . . 290 . . 12 GLY HA2 . 26003 1 148 . 1 1 12 12 GLY HA3 H 1 4.147 0.004 . 2 . . 291 . . 12 GLY HA3 . 26003 1 149 . 1 1 12 12 GLY C C 13 173.552 0.019 . 1 . . 116 . . 12 GLY C . 26003 1 150 . 1 1 12 12 GLY CA C 13 44.979 0.02 . 1 . . 112 . . 12 GLY CA . 26003 1 151 . 1 1 12 12 GLY N N 15 113.396 0.029 . 1 . . 21 . . 12 GLY N . 26003 1 152 . 1 1 13 13 LEU H H 1 7.574 0.01 . 1 . . 5 . . 13 LEU H . 26003 1 153 . 1 1 13 13 LEU HA H 1 4.864 0.003 . 1 . . 207 . . 13 LEU HA . 26003 1 154 . 1 1 13 13 LEU HB2 H 1 2.008 0.003 . 2 . . 139 . . 13 LEU HB2 . 26003 1 155 . 1 1 13 13 LEU HB3 H 1 1.692 0.005 . 2 . . 348 . . 13 LEU HB3 . 26003 1 156 . 1 1 13 13 LEU HG H 1 1.724 0.004 . 1 . . 254 . . 13 LEU HG . 26003 1 157 . 1 1 13 13 LEU HD11 H 1 0.878 0.007 . 2 . . 349 . . 13 LEU HD11 . 26003 1 158 . 1 1 13 13 LEU HD12 H 1 0.878 0.007 . 2 . . 349 . . 13 LEU HD12 . 26003 1 159 . 1 1 13 13 LEU HD13 H 1 0.878 0.007 . 2 . . 349 . . 13 LEU HD13 . 26003 1 160 . 1 1 13 13 LEU HD21 H 1 0.989 0.003 . 2 . . 350 . . 13 LEU HD21 . 26003 1 161 . 1 1 13 13 LEU HD22 H 1 0.989 0.003 . 2 . . 350 . . 13 LEU HD22 . 26003 1 162 . 1 1 13 13 LEU HD23 H 1 0.989 0.003 . 2 . . 350 . . 13 LEU HD23 . 26003 1 163 . 1 1 13 13 LEU C C 13 173.727 . . 1 . . 115 . . 13 LEU C . 26003 1 164 . 1 1 13 13 LEU CA C 13 52.748 0.044 . 1 . . 114 . . 13 LEU CA . 26003 1 165 . 1 1 13 13 LEU CB C 13 40.034 0.03 . 1 . . 113 . . 13 LEU CB . 26003 1 166 . 1 1 13 13 LEU CG C 13 28.301 0.055 . 1 . . 255 . . 13 LEU CG . 26003 1 167 . 1 1 13 13 LEU CD1 C 13 22.836 0.057 . 2 . . 252 . . 13 LEU CD1 . 26003 1 168 . 1 1 13 13 LEU CD2 C 13 25.528 0.047 . 2 . . 253 . . 13 LEU CD2 . 26003 1 169 . 1 1 13 13 LEU N N 15 123.385 0.028 . 1 . . 6 . . 13 LEU N . 26003 1 170 . 1 1 14 14 PRO HA H 1 4.476 0.003 . 1 . . 328 . . 14 PRO HA . 26003 1 171 . 1 1 14 14 PRO HB2 H 1 1.622 0.004 . 2 . . 322 . . 14 PRO HB2 . 26003 1 172 . 1 1 14 14 PRO HB3 H 1 2.112 0.002 . 2 . . 323 . . 14 PRO HB3 . 26003 1 173 . 1 1 14 14 PRO HG2 H 1 1.915 0.004 . 2 . . 324 . . 14 PRO HG2 . 26003 1 174 . 1 1 14 14 PRO HG3 H 1 2.011 0.005 . 2 . . 325 . . 14 PRO HG3 . 26003 1 175 . 1 1 14 14 PRO HD2 H 1 3.599 0.004 . 2 . . 326 . . 14 PRO HD2 . 26003 1 176 . 1 1 14 14 PRO HD3 H 1 3.928 0.004 . 2 . . 327 . . 14 PRO HD3 . 26003 1 177 . 1 1 14 14 PRO C C 13 174.875 . . 1 . . 220 . . 14 PRO C . 26003 1 178 . 1 1 14 14 PRO CA C 13 62.899 0.048 . 1 . . 168 . . 14 PRO CA . 26003 1 179 . 1 1 14 14 PRO CB C 13 32.786 0.028 . 1 . . 167 . . 14 PRO CB . 26003 1 180 . 1 1 14 14 PRO CG C 13 27.917 0.021 . 1 . . 235 . . 14 PRO CG . 26003 1 181 . 1 1 14 14 PRO CD C 13 51.038 0.036 . 1 . . 227 . . 14 PRO CD . 26003 1 182 . 1 1 15 15 CYS H H 1 7.766 0.008 . 1 . . 1 . . 15 CYS H . 26003 1 183 . 1 1 15 15 CYS HA H 1 4.555 0.004 . 1 . . 262 . . 15 CYS HA . 26003 1 184 . 1 1 15 15 CYS HB2 H 1 2.976 0.006 . 2 . . 310 . . 15 CYS HB2 . 26003 1 185 . 1 1 15 15 CYS HB3 H 1 3.022 0.004 . 2 . . 311 . . 15 CYS HB3 . 26003 1 186 . 1 1 15 15 CYS C C 13 172.360 0.042 . 1 . . 133 . . 15 CYS C . 26003 1 187 . 1 1 15 15 CYS CA C 13 53.543 0.045 . 1 . . 123 . . 15 CYS CA . 26003 1 188 . 1 1 15 15 CYS CB C 13 47.719 0.033 . 1 . . 122 . . 15 CYS CB . 26003 1 189 . 1 1 15 15 CYS N N 15 114.567 0.051 . 1 . . 2 . . 15 CYS N . 26003 1 190 . 1 1 16 16 MET H H 1 8.910 0.008 . 1 . . 24 . . 16 MET H . 26003 1 191 . 1 1 16 16 MET HA H 1 4.509 0.007 . 1 . . 134 . . 16 MET HA . 26003 1 192 . 1 1 16 16 MET HB2 H 1 1.944 0.003 . 2 . . 171 . . 16 MET HB2 . 26003 1 193 . 1 1 16 16 MET HB3 H 1 1.911 0.002 . 2 . . 319 . . 16 MET HB3 . 26003 1 194 . 1 1 16 16 MET HG2 H 1 2.328 0.005 . 2 . . 172 . . 16 MET HG2 . 26003 1 195 . 1 1 16 16 MET HG3 H 1 2.446 0.003 . 2 . . 173 . . 16 MET HG3 . 26003 1 196 . 1 1 16 16 MET HE1 H 1 1.969 0.005 . 1 . . 317 . . 16 MET HE1 . 26003 1 197 . 1 1 16 16 MET HE2 H 1 1.969 0.005 . 1 . . 317 . . 16 MET HE2 . 26003 1 198 . 1 1 16 16 MET HE3 H 1 1.969 0.005 . 1 . . 317 . . 16 MET HE3 . 26003 1 199 . 1 1 16 16 MET C C 13 175.754 . . 1 . . 136 . . 16 MET C . 26003 1 200 . 1 1 16 16 MET CA C 13 55.834 0.047 . 1 . . 131 . . 16 MET CA . 26003 1 201 . 1 1 16 16 MET CB C 13 34.827 0.019 . 1 . . 132 . . 16 MET CB . 26003 1 202 . 1 1 16 16 MET CG C 13 32.300 0.014 . 1 . . 174 . . 16 MET CG . 26003 1 203 . 1 1 16 16 MET CE C 13 16.684 0.016 . 1 . . 233 . . 16 MET CE . 26003 1 204 . 1 1 16 16 MET N N 15 116.714 0.002 . 1 . . 25 . . 16 MET N . 26003 1 205 . 1 1 17 17 GLU H H 1 7.994 0.008 . 1 . . 35 . . 17 GLU H . 26003 1 206 . 1 1 17 17 GLU HA H 1 4.510 0.005 . 1 . . 64 . . 17 GLU HA . 26003 1 207 . 1 1 17 17 GLU HB2 H 1 1.609 0.006 . 1 . . 231 . . 17 GLU HB2 . 26003 1 208 . 1 1 17 17 GLU HB3 H 1 1.609 0.006 . 1 . . 230 . . 17 GLU HB3 . 26003 1 209 . 1 1 17 17 GLU HG2 H 1 2.168 0.004 . 2 . . 175 . . 17 GLU HG2 . 26003 1 210 . 1 1 17 17 GLU HG3 H 1 2.107 0.005 . 2 . . 315 . . 17 GLU HG3 . 26003 1 211 . 1 1 17 17 GLU C C 13 175.396 . . 1 . . 271 . . 17 GLU C . 26003 1 212 . 1 1 17 17 GLU CA C 13 53.378 0.012 . 1 . . 135 . . 17 GLU CA . 26003 1 213 . 1 1 17 17 GLU CB C 13 33.047 0.015 . 1 . . 232 . . 17 GLU CB . 26003 1 214 . 1 1 17 17 GLU CG C 13 34.486 0.014 . 1 . . 176 . . 17 GLU CG . 26003 1 215 . 1 1 17 17 GLU N N 15 118.189 0.038 . 1 . . 36 . . 17 GLU N . 26003 1 216 . 1 1 18 18 HIS H H 1 7.917 0.008 . 1 . . 212 . . 18 HIS H . 26003 1 217 . 1 1 18 18 HIS HA H 1 4.190 0.004 . 1 . . 210 . . 18 HIS HA . 26003 1 218 . 1 1 18 18 HIS HB2 H 1 2.926 0.004 . 2 . . 268 . . 18 HIS HB2 . 26003 1 219 . 1 1 18 18 HIS HB3 H 1 3.264 0.005 . 2 . . 269 . . 18 HIS HB3 . 26003 1 220 . 1 1 18 18 HIS HD2 H 1 7.108 0.005 . 1 . . 218 . . 18 HIS HD2 . 26003 1 221 . 1 1 18 18 HIS HE1 H 1 7.888 0.003 . 1 . . 216 . . 18 HIS HE1 . 26003 1 222 . 1 1 18 18 HIS C C 13 178.183 . . 1 . . 206 . . 18 HIS C . 26003 1 223 . 1 1 18 18 HIS CA C 13 60.510 0.049 . 1 . . 211 . . 18 HIS CA . 26003 1 224 . 1 1 18 18 HIS CB C 13 30.335 0.047 . 1 . . 226 . . 18 HIS CB . 26003 1 225 . 1 1 18 18 HIS CD2 C 13 118.592 . . 1 . . 219 . . 18 HIS CD2 . 26003 1 226 . 1 1 18 18 HIS CE1 C 13 139.787 . . 1 . . 217 . . 18 HIS CE1 . 26003 1 227 . 1 1 18 18 HIS N N 15 122.893 0.005 . 1 . . 270 . . 18 HIS N . 26003 1 228 . 1 1 19 19 VAL H H 1 7.487 0.01 . 1 . . 39 . . 19 VAL H . 26003 1 229 . 1 1 19 19 VAL HA H 1 4.059 0.003 . 1 . . 62 . . 19 VAL HA . 26003 1 230 . 1 1 19 19 VAL HB H 1 2.208 0.004 . 1 . . 302 . . 19 VAL HB . 26003 1 231 . 1 1 19 19 VAL HG11 H 1 0.889 0.005 . 2 . . 300 . . 19 VAL HG11 . 26003 1 232 . 1 1 19 19 VAL HG12 H 1 0.889 0.005 . 2 . . 300 . . 19 VAL HG12 . 26003 1 233 . 1 1 19 19 VAL HG13 H 1 0.889 0.005 . 2 . . 300 . . 19 VAL HG13 . 26003 1 234 . 1 1 19 19 VAL HG21 H 1 0.898 0.003 . 2 . . 301 . . 19 VAL HG21 . 26003 1 235 . 1 1 19 19 VAL HG22 H 1 0.898 0.003 . 2 . . 301 . . 19 VAL HG22 . 26003 1 236 . 1 1 19 19 VAL HG23 H 1 0.898 0.003 . 2 . . 301 . . 19 VAL HG23 . 26003 1 237 . 1 1 19 19 VAL C C 13 175.999 0.038 . 1 . . 204 . . 19 VAL C . 26003 1 238 . 1 1 19 19 VAL CA C 13 63.040 0.052 . 1 . . 154 . . 19 VAL CA . 26003 1 239 . 1 1 19 19 VAL CB C 13 31.595 0.051 . 1 . . 236 . . 19 VAL CB . 26003 1 240 . 1 1 19 19 VAL CG1 C 13 20.014 0.006 . 2 . . 237 . . 19 VAL CG1 . 26003 1 241 . 1 1 19 19 VAL CG2 C 13 20.389 0.07 . 2 . . 238 . . 19 VAL CG2 . 26003 1 242 . 1 1 19 19 VAL N N 15 109.681 0.02 . 1 . . 40 . . 19 VAL N . 26003 1 243 . 1 1 20 20 ASP H H 1 7.677 0.013 . 1 . . 41 . . 20 ASP H . 26003 1 244 . 1 1 20 20 ASP HA H 1 4.354 0.004 . 1 . . 197 . . 20 ASP HA . 26003 1 245 . 1 1 20 20 ASP HB2 H 1 2.740 0.011 . 2 . . 198 . . 20 ASP HB2 . 26003 1 246 . 1 1 20 20 ASP HB3 H 1 2.966 0.007 . 2 . . 199 . . 20 ASP HB3 . 26003 1 247 . 1 1 20 20 ASP C C 13 177.457 0.041 . 1 . . 205 . . 20 ASP C . 26003 1 248 . 1 1 20 20 ASP CA C 13 56.242 0.029 . 1 . . 209 . . 20 ASP CA . 26003 1 249 . 1 1 20 20 ASP CB C 13 41.769 0.048 . 1 . . 200 . . 20 ASP CB . 26003 1 250 . 1 1 20 20 ASP N N 15 120.154 0.055 . 1 . . 42 . . 20 ASP N . 26003 1 251 . 1 1 21 21 CYS H H 1 7.843 0.014 . 1 . . 53 . . 21 CYS H . 26003 1 252 . 1 1 21 21 CYS HA H 1 5.070 0.008 . 1 . . 182 . . 21 CYS HA . 26003 1 253 . 1 1 21 21 CYS HB2 H 1 3.578 0.007 . 2 . . 181 . . 21 CYS HB2 . 26003 1 254 . 1 1 21 21 CYS HB3 H 1 2.709 0.004 . 2 . . 312 . . 21 CYS HB3 . 26003 1 255 . 1 1 21 21 CYS C C 13 176.411 0.005 . 1 . . 193 . . 21 CYS C . 26003 1 256 . 1 1 21 21 CYS CA C 13 54.252 0.052 . 1 . . 189 . . 21 CYS CA . 26003 1 257 . 1 1 21 21 CYS CB C 13 39.756 0.04 . 1 . . 180 . . 21 CYS CB . 26003 1 258 . 1 1 21 21 CYS N N 15 116.632 0.053 . 1 . . 54 . . 21 CYS N . 26003 1 259 . 1 1 22 22 CYS H H 1 9.733 0.004 . 1 . . 51 . . 22 CYS H . 26003 1 260 . 1 1 22 22 CYS HA H 1 4.354 0.004 . 1 . . 65 . . 22 CYS HA . 26003 1 261 . 1 1 22 22 CYS HB2 H 1 2.314 0.004 . 2 . . 187 . . 22 CYS HB2 . 26003 1 262 . 1 1 22 22 CYS HB3 H 1 2.908 0.005 . 2 . . 188 . . 22 CYS HB3 . 26003 1 263 . 1 1 22 22 CYS C C 13 176.512 . . 1 . . 203 . . 22 CYS C . 26003 1 264 . 1 1 22 22 CYS CA C 13 56.860 0.032 . 1 . . 185 . . 22 CYS CA . 26003 1 265 . 1 1 22 22 CYS CB C 13 38.289 0.024 . 1 . . 186 . . 22 CYS CB . 26003 1 266 . 1 1 22 22 CYS N N 15 127.308 0.034 . 1 . . 52 . . 22 CYS N . 26003 1 267 . 1 1 23 23 HIS H H 1 9.143 0.008 . 1 . . 11 . . 23 HIS H . 26003 1 268 . 1 1 23 23 HIS HA H 1 4.855 0.004 . 1 . . 274 . . 23 HIS HA . 26003 1 269 . 1 1 23 23 HIS HB2 H 1 2.786 0.003 . 2 . . 272 . . 23 HIS HB2 . 26003 1 270 . 1 1 23 23 HIS HB3 H 1 3.485 0.004 . 2 . . 273 . . 23 HIS HB3 . 26003 1 271 . 1 1 23 23 HIS HD2 H 1 7.290 0.004 . 1 . . 276 . . 23 HIS HD2 . 26003 1 272 . 1 1 23 23 HIS HE1 H 1 8.548 0.003 . 1 . . 275 . . 23 HIS HE1 . 26003 1 273 . 1 1 23 23 HIS C C 13 175.931 0.052 . 1 . . 202 . . 23 HIS C . 26003 1 274 . 1 1 23 23 HIS CA C 13 54.650 0.028 . 1 . . 183 . . 23 HIS CA . 26003 1 275 . 1 1 23 23 HIS CB C 13 28.101 0.046 . 1 . . 161 . . 23 HIS CB . 26003 1 276 . 1 1 23 23 HIS CD2 C 13 119.450 . . 1 . . 215 . . 23 HIS CD2 . 26003 1 277 . 1 1 23 23 HIS CE1 C 13 136.169 . . 1 . . 214 . . 23 HIS CE1 . 26003 1 278 . 1 1 23 23 HIS N N 15 113.422 0.037 . 1 . . 12 . . 23 HIS N . 26003 1 279 . 1 1 24 24 GLY H H 1 7.420 0.007 . 1 . . 18 . . 24 GLY H . 26003 1 280 . 1 1 24 24 GLY HA2 H 1 3.841 0.003 . 1 . . 264 . . 24 GLY HA2 . 26003 1 281 . 1 1 24 24 GLY HA3 H 1 3.844 0.008 . 1 . . 263 . . 24 GLY HA3 . 26003 1 282 . 1 1 24 24 GLY C C 13 173.518 . . 1 . . 127 . . 24 GLY C . 26003 1 283 . 1 1 24 24 GLY CA C 13 47.148 0.019 . 1 . . 124 . . 24 GLY CA . 26003 1 284 . 1 1 24 24 GLY N N 15 103.912 0.006 . 1 . . 19 . . 24 GLY N . 26003 1 285 . 1 1 25 25 VAL H H 1 7.744 0.008 . 1 . . 43 . . 25 VAL H . 26003 1 286 . 1 1 25 25 VAL HA H 1 4.620 0.004 . 1 . . 306 . . 25 VAL HA . 26003 1 287 . 1 1 25 25 VAL HB H 1 2.032 0.003 . 1 . . 305 . . 25 VAL HB . 26003 1 288 . 1 1 25 25 VAL HG11 H 1 0.857 0.003 . 2 . . 303 . . 25 VAL HG11 . 26003 1 289 . 1 1 25 25 VAL HG12 H 1 0.857 0.003 . 2 . . 303 . . 25 VAL HG12 . 26003 1 290 . 1 1 25 25 VAL HG13 H 1 0.857 0.003 . 2 . . 303 . . 25 VAL HG13 . 26003 1 291 . 1 1 25 25 VAL HG21 H 1 0.923 0.004 . 2 . . 304 . . 25 VAL HG21 . 26003 1 292 . 1 1 25 25 VAL HG22 H 1 0.923 0.004 . 2 . . 304 . . 25 VAL HG22 . 26003 1 293 . 1 1 25 25 VAL HG23 H 1 0.923 0.004 . 2 . . 304 . . 25 VAL HG23 . 26003 1 294 . 1 1 25 25 VAL C C 13 174.766 . . 1 . . 128 . . 25 VAL C . 26003 1 295 . 1 1 25 25 VAL CA C 13 61.625 0.056 . 1 . . 126 . . 25 VAL CA . 26003 1 296 . 1 1 25 25 VAL CB C 13 34.454 0.04 . 1 . . 125 . . 25 VAL CB . 26003 1 297 . 1 1 25 25 VAL CG1 C 13 22.165 0.057 . 2 . . 240 . . 25 VAL CG1 . 26003 1 298 . 1 1 25 25 VAL CG2 C 13 20.189 0.037 . 2 . . 239 . . 25 VAL CG2 . 26003 1 299 . 1 1 25 25 VAL N N 15 116.860 0.034 . 1 . . 44 . . 25 VAL N . 26003 1 300 . 1 1 26 26 CYS HA H 1 4.901 0.003 . 1 . . 279 . . 26 CYS HA . 26003 1 301 . 1 1 26 26 CYS HB2 H 1 2.587 0.009 . 2 . . 277 . . 26 CYS HB2 . 26003 1 302 . 1 1 26 26 CYS HB3 H 1 2.654 0.002 . 2 . . 278 . . 26 CYS HB3 . 26003 1 303 . 1 1 26 26 CYS C C 13 173.219 0.013 . 1 . . 109 . . 26 CYS C . 26003 1 304 . 1 1 26 26 CYS CA C 13 55.324 0.045 . 1 . . 110 . . 26 CYS CA . 26003 1 305 . 1 1 26 26 CYS CB C 13 40.279 0.009 . 1 . . 111 . . 26 CYS CB . 26003 1 306 . 1 1 27 27 ASP H H 1 8.779 0.011 . 1 . . 7 . . 27 ASP H . 26003 1 307 . 1 1 27 27 ASP HA H 1 4.935 0.003 . 1 . . 163 . . 27 ASP HA . 26003 1 308 . 1 1 27 27 ASP HB2 H 1 2.766 0.003 . 2 . . 162 . . 27 ASP HB2 . 26003 1 309 . 1 1 27 27 ASP HB3 H 1 2.315 0.007 . 2 . . 297 . . 27 ASP HB3 . 26003 1 310 . 1 1 27 27 ASP C C 13 174.619 0.001 . 1 . . 108 . . 27 ASP C . 26003 1 311 . 1 1 27 27 ASP CA C 13 53.434 0.045 . 1 . . 105 . . 27 ASP CA . 26003 1 312 . 1 1 27 27 ASP CB C 13 45.213 0.048 . 1 . . 104 . . 27 ASP CB . 26003 1 313 . 1 1 27 27 ASP N N 15 129.144 0.006 . 1 . . 8 . . 27 ASP N . 26003 1 314 . 1 1 28 28 SER H H 1 8.974 0.008 . 1 . . 31 . . 28 SER H . 26003 1 315 . 1 1 28 28 SER HA H 1 3.848 0.004 . 1 . . 146 . . 28 SER HA . 26003 1 316 . 1 1 28 28 SER HB2 H 1 3.975 0.004 . 1 . . 148 . . 28 SER HB2 . 26003 1 317 . 1 1 28 28 SER HB3 H 1 3.975 0.004 . 1 . . 147 . . 28 SER HB3 . 26003 1 318 . 1 1 28 28 SER C C 13 174.036 0.014 . 1 . . 153 . . 28 SER C . 26003 1 319 . 1 1 28 28 SER CA C 13 58.879 0.048 . 1 . . 106 . . 28 SER CA . 26003 1 320 . 1 1 28 28 SER CB C 13 61.798 0.043 . 1 . . 107 . . 28 SER CB . 26003 1 321 . 1 1 28 28 SER N N 15 121.156 0.033 . 1 . . 32 . . 28 SER N . 26003 1 322 . 1 1 29 29 LEU H H 1 7.930 0.008 . 1 . . 3 . . 29 LEU H . 26003 1 323 . 1 1 29 29 LEU HA H 1 3.717 0.004 . 1 . . 59 . . 29 LEU HA . 26003 1 324 . 1 1 29 29 LEU HB2 H 1 1.444 0.003 . 2 . . 60 . . 29 LEU HB2 . 26003 1 325 . 1 1 29 29 LEU HB3 H 1 1.923 0.003 . 2 . . 61 . . 29 LEU HB3 . 26003 1 326 . 1 1 29 29 LEU HG H 1 1.271 0.006 . 1 . . 256 . . 29 LEU HG . 26003 1 327 . 1 1 29 29 LEU HD11 H 1 0.781 0.003 . 2 . . 351 . . 29 LEU HD11 . 26003 1 328 . 1 1 29 29 LEU HD12 H 1 0.781 0.003 . 2 . . 351 . . 29 LEU HD12 . 26003 1 329 . 1 1 29 29 LEU HD13 H 1 0.781 0.003 . 2 . . 351 . . 29 LEU HD13 . 26003 1 330 . 1 1 29 29 LEU HD21 H 1 0.780 0.002 . 2 . . 352 . . 29 LEU HD21 . 26003 1 331 . 1 1 29 29 LEU HD22 H 1 0.780 0.002 . 2 . . 352 . . 29 LEU HD22 . 26003 1 332 . 1 1 29 29 LEU HD23 H 1 0.780 0.002 . 2 . . 352 . . 29 LEU HD23 . 26003 1 333 . 1 1 29 29 LEU C C 13 176.489 0.012 . 1 . . 121 . . 29 LEU C . 26003 1 334 . 1 1 29 29 LEU CA C 13 56.989 0.05 . 1 . . 120 . . 29 LEU CA . 26003 1 335 . 1 1 29 29 LEU CB C 13 37.962 0.028 . 1 . . 119 . . 29 LEU CB . 26003 1 336 . 1 1 29 29 LEU CG C 13 26.800 0.009 . 1 . . 257 . . 29 LEU CG . 26003 1 337 . 1 1 29 29 LEU CD1 C 13 25.678 0.006 . 2 . . 259 . . 29 LEU CD1 . 26003 1 338 . 1 1 29 29 LEU CD2 C 13 22.563 0.056 . 2 . . 258 . . 29 LEU CD2 . 26003 1 339 . 1 1 29 29 LEU N N 15 107.564 0.016 . 1 . . 4 . . 29 LEU N . 26003 1 340 . 1 1 30 30 PHE H H 1 7.630 0.009 . 1 . . 15 . . 30 PHE H . 26003 1 341 . 1 1 30 30 PHE HA H 1 5.087 0.003 . 1 . . 151 . . 30 PHE HA . 26003 1 342 . 1 1 30 30 PHE HB2 H 1 2.521 0.004 . 2 . . 149 . . 30 PHE HB2 . 26003 1 343 . 1 1 30 30 PHE HB3 H 1 2.614 0.003 . 2 . . 150 . . 30 PHE HB3 . 26003 1 344 . 1 1 30 30 PHE HD1 H 1 7.046 0.002 . 1 . . 308 . . 30 PHE HD1 . 26003 1 345 . 1 1 30 30 PHE HD2 H 1 7.046 0.002 . 1 . . 308 . . 30 PHE HD2 . 26003 1 346 . 1 1 30 30 PHE HE1 H 1 7.216 0.001 . 1 . . 307 . . 30 PHE HE1 . 26003 1 347 . 1 1 30 30 PHE HE2 H 1 7.216 0.001 . 1 . . 307 . . 30 PHE HE2 . 26003 1 348 . 1 1 30 30 PHE HZ H 1 7.174 0.001 . 1 . . 309 . . 30 PHE HZ . 26003 1 349 . 1 1 30 30 PHE C C 13 177.461 0.018 . 1 . . 152 . . 30 PHE C . 26003 1 350 . 1 1 30 30 PHE CA C 13 57.505 0.059 . 1 . . 117 . . 30 PHE CA . 26003 1 351 . 1 1 30 30 PHE CB C 13 43.952 0.047 . 1 . . 118 . . 30 PHE CB . 26003 1 352 . 1 1 30 30 PHE CD1 C 13 132.667 . . 1 . . 225 . . 30 PHE CD1 . 26003 1 353 . 1 1 30 30 PHE CD2 C 13 132.667 . . 1 . . 225 . . 30 PHE CD2 . 26003 1 354 . 1 1 30 30 PHE CE1 C 13 130.610 . . 1 . . 224 . . 30 PHE CE1 . 26003 1 355 . 1 1 30 30 PHE CE2 C 13 130.610 . . 1 . . 224 . . 30 PHE CE2 . 26003 1 356 . 1 1 30 30 PHE CZ C 13 129.351 . . 1 . . 223 . . 30 PHE CZ . 26003 1 357 . 1 1 30 30 PHE N N 15 116.360 0.032 . 1 . . 16 . . 30 PHE N . 26003 1 358 . 1 1 31 31 CYS H H 1 9.089 0.007 . 1 . . 28 . . 31 CYS H . 26003 1 359 . 1 1 31 31 CYS HA H 1 5.104 0.006 . 1 . . 166 . . 31 CYS HA . 26003 1 360 . 1 1 31 31 CYS HB2 H 1 3.049 0.005 . 2 . . 164 . . 31 CYS HB2 . 26003 1 361 . 1 1 31 31 CYS HB3 H 1 2.955 0.007 . 2 . . 165 . . 31 CYS HB3 . 26003 1 362 . 1 1 31 31 CYS C C 13 176.647 0.03 . 1 . . 145 . . 31 CYS C . 26003 1 363 . 1 1 31 31 CYS CA C 13 55.478 0.045 . 1 . . 144 . . 31 CYS CA . 26003 1 364 . 1 1 31 31 CYS CB C 13 37.679 0.052 . 1 . . 142 . . 31 CYS CB . 26003 1 365 . 1 1 31 31 CYS N N 15 121.396 0.038 . 1 . . 29 . . 31 CYS N . 26003 1 366 . 1 1 32 32 LEU H H 1 8.212 0.008 . 1 . . 33 . . 32 LEU H . 26003 1 367 . 1 1 32 32 LEU HA H 1 4.022 0.004 . 1 . . 208 . . 32 LEU HA . 26003 1 368 . 1 1 32 32 LEU HB2 H 1 1.168 0.003 . 2 . . 338 . . 32 LEU HB2 . 26003 1 369 . 1 1 32 32 LEU HB3 H 1 1.246 0.005 . 2 . . 339 . . 32 LEU HB3 . 26003 1 370 . 1 1 32 32 LEU HG H 1 0.600 0.006 . 1 . . 341 . . 32 LEU HG . 26003 1 371 . 1 1 32 32 LEU HD11 H 1 0.633 0.002 . 2 . . 140 . . 32 LEU HD11 . 26003 1 372 . 1 1 32 32 LEU HD12 H 1 0.633 0.002 . 2 . . 140 . . 32 LEU HD12 . 26003 1 373 . 1 1 32 32 LEU HD13 H 1 0.633 0.002 . 2 . . 140 . . 32 LEU HD13 . 26003 1 374 . 1 1 32 32 LEU HD21 H 1 0.763 0.002 . 2 . . 340 . . 32 LEU HD21 . 26003 1 375 . 1 1 32 32 LEU HD22 H 1 0.763 0.002 . 2 . . 340 . . 32 LEU HD22 . 26003 1 376 . 1 1 32 32 LEU HD23 H 1 0.763 0.002 . 2 . . 340 . . 32 LEU HD23 . 26003 1 377 . 1 1 32 32 LEU C C 13 174.689 . . 1 . . 228 . . 32 LEU C . 26003 1 378 . 1 1 32 32 LEU CA C 13 57.593 0.067 . 1 . . 143 . . 32 LEU CA . 26003 1 379 . 1 1 32 32 LEU CB C 13 44.237 0.014 . 1 . . 141 . . 32 LEU CB . 26003 1 380 . 1 1 32 32 LEU CG C 13 26.470 0.018 . 1 . . 265 . . 32 LEU CG . 26003 1 381 . 1 1 32 32 LEU CD1 C 13 25.947 0.031 . 2 . . 261 . . 32 LEU CD1 . 26003 1 382 . 1 1 32 32 LEU CD2 C 13 22.419 0.049 . 2 . . 260 . . 32 LEU CD2 . 26003 1 383 . 1 1 32 32 LEU N N 15 131.050 0.004 . 1 . . 34 . . 32 LEU N . 26003 1 384 . 1 1 33 33 TYR H H 1 7.076 0.009 . 1 . . 37 . . 33 TYR H . 26003 1 385 . 1 1 33 33 TYR HA H 1 4.499 0.004 . 1 . . 155 . . 33 TYR HA . 26003 1 386 . 1 1 33 33 TYR HB2 H 1 3.124 0.007 . 2 . . 190 . . 33 TYR HB2 . 26003 1 387 . 1 1 33 33 TYR HB3 H 1 2.535 0.008 . 2 . . 191 . . 33 TYR HB3 . 26003 1 388 . 1 1 33 33 TYR HD1 H 1 6.951 0.003 . 1 . . 298 . . 33 TYR HD1 . 26003 1 389 . 1 1 33 33 TYR HD2 H 1 6.951 0.003 . 1 . . 298 . . 33 TYR HD2 . 26003 1 390 . 1 1 33 33 TYR HE1 H 1 6.740 0.007 . 1 . . 299 . . 33 TYR HE1 . 26003 1 391 . 1 1 33 33 TYR HE2 H 1 6.740 0.007 . 1 . . 299 . . 33 TYR HE2 . 26003 1 392 . 1 1 33 33 TYR CA C 13 56.654 0.047 . 1 . . 192 . . 33 TYR CA . 26003 1 393 . 1 1 33 33 TYR CB C 13 40.927 0.025 . 1 . . 179 . . 33 TYR CB . 26003 1 394 . 1 1 33 33 TYR CD1 C 13 132.758 . . 1 . . 222 . . 33 TYR CD1 . 26003 1 395 . 1 1 33 33 TYR CD2 C 13 132.758 . . 1 . . 222 . . 33 TYR CD2 . 26003 1 396 . 1 1 33 33 TYR CE1 C 13 118.040 . . 1 . . 221 . . 33 TYR CE1 . 26003 1 397 . 1 1 33 33 TYR CE2 C 13 118.040 . . 1 . . 221 . . 33 TYR CE2 . 26003 1 398 . 1 1 33 33 TYR N N 15 118.258 0.028 . 1 . . 38 . . 33 TYR N . 26003 1 stop_ save_ ################################### # 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_chem_shift_list_1_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1_2 _Assigned_chem_shift_list.Entry_ID 26003 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Standard _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 16 '2D 1H-15N HSQC/HMQC' 2 $15N isotropic 26003 2 17 '2D 1H-1H TOCSY' 2 $15N isotropic 26003 2 18 '2D 1H-1H NOESY' 2 $15N isotropic 26003 2 18 '2D 1H-1H NOESY' 2 $15N isotropic 26003 2 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 4 $CcpNmr_Analysis 1 $CNS 26003 2 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.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 1 1 GLY HA2 H 1 3.763 0.0 . 1 . . 288 . . 1 GLY HA2 . 26003 2 2 . 1 1 1 1 GLY HA3 H 1 3.763 0.0 . 1 . . 287 . . 1 GLY HA3 . 26003 2 3 . 1 1 2 2 LEU H H 1 8.468 0.002 . 1 . . 280 . . 2 LEU H . 26003 2 4 . 1 1 2 2 LEU HA H 1 4.291 0.004 . 1 . . 281 . . 2 LEU HA . 26003 2 5 . 1 1 2 2 LEU HB2 H 1 1.524 0.002 . 1 . . 283 . . 2 LEU HB2 . 26003 2 6 . 1 1 2 2 LEU HB3 H 1 1.524 0.002 . 1 . . 282 . . 2 LEU HB3 . 26003 2 7 . 1 1 2 2 LEU HG H 1 1.532 0.003 . 1 . . 284 . . 2 LEU HG . 26003 2 8 . 1 1 2 2 LEU HD11 H 1 0.809 0.002 . 2 . . 285 . . 2 LEU HD11 . 26003 2 9 . 1 1 2 2 LEU HD12 H 1 0.809 0.002 . 2 . . 285 . . 2 LEU HD12 . 26003 2 10 . 1 1 2 2 LEU HD13 H 1 0.809 0.002 . 2 . . 285 . . 2 LEU HD13 . 26003 2 11 . 1 1 2 2 LEU HD21 H 1 0.844 0.003 . 2 . . 286 . . 2 LEU HD21 . 26003 2 12 . 1 1 2 2 LEU HD22 H 1 0.844 0.003 . 2 . . 286 . . 2 LEU HD22 . 26003 2 13 . 1 1 2 2 LEU HD23 H 1 0.844 0.003 . 2 . . 286 . . 2 LEU HD23 . 26003 2 14 . 1 1 2 2 LEU N N 15 126.390 . . 1 . . 294 . . 2 LEU N . 26003 2 15 . 1 1 3 3 ILE H H 1 8.180 0.01 . 1 . . 22 . . 3 ILE H . 26003 2 16 . 1 1 3 3 ILE HA H 1 4.095 0.003 . 1 . . 201 . . 3 ILE HA . 26003 2 17 . 1 1 3 3 ILE HB H 1 1.775 0.004 . 1 . . 184 . . 3 ILE HB . 26003 2 18 . 1 1 3 3 ILE HG12 H 1 1.119 0.001 . 2 . . 346 . . 3 ILE HG12 . 26003 2 19 . 1 1 3 3 ILE HG13 H 1 1.409 0.001 . 2 . . 347 . . 3 ILE HG13 . 26003 2 20 . 1 1 3 3 ILE HG21 H 1 0.821 0.005 . 1 . . 247 . . 3 ILE HG21 . 26003 2 21 . 1 1 3 3 ILE HG22 H 1 0.821 0.005 . 1 . . 247 . . 3 ILE HG22 . 26003 2 22 . 1 1 3 3 ILE HG23 H 1 0.821 0.005 . 1 . . 247 . . 3 ILE HG23 . 26003 2 23 . 1 1 3 3 ILE HD11 H 1 0.778 0.001 . 1 . . 345 . . 3 ILE HD11 . 26003 2 24 . 1 1 3 3 ILE HD12 H 1 0.778 0.001 . 1 . . 345 . . 3 ILE HD12 . 26003 2 25 . 1 1 3 3 ILE HD13 H 1 0.778 0.001 . 1 . . 345 . . 3 ILE HD13 . 26003 2 26 . 1 1 3 3 ILE N N 15 121.989 . . 1 . . 23 . . 3 ILE N . 26003 2 27 . 1 1 4 4 GLU H H 1 8.454 0.001 . 1 . . 47 . . 4 GLU H . 26003 2 28 . 1 1 4 4 GLU HA H 1 4.233 0.001 . 1 . . 314 . . 4 GLU HA . 26003 2 29 . 1 1 4 4 GLU HB2 H 1 1.866 0.002 . 2 . . 63 . . 4 GLU HB2 . 26003 2 30 . 1 1 4 4 GLU HB3 H 1 1.971 0.003 . 2 . . 313 . . 4 GLU HB3 . 26003 2 31 . 1 1 4 4 GLU HG2 H 1 2.178 0.0 . 1 . . 178 . . 4 GLU HG2 . 26003 2 32 . 1 1 4 4 GLU HG3 H 1 2.178 0.0 . 1 . . 177 . . 4 GLU HG3 . 26003 2 33 . 1 1 4 4 GLU N N 15 125.446 . . 1 . . 48 . . 4 GLU N . 26003 2 34 . 1 1 5 5 SER H H 1 8.230 0.001 . 1 . . 17 . . 5 SER H . 26003 2 35 . 1 1 5 5 SER HA H 1 4.384 0.001 . 1 . . 296 . . 5 SER HA . 26003 2 36 . 1 1 5 5 SER HB2 H 1 3.773 0.002 . 1 . . 129 . . 5 SER HB2 . 26003 2 37 . 1 1 5 5 SER HB3 H 1 3.773 0.002 . 1 . . 130 . . 5 SER HB3 . 26003 2 38 . 1 1 5 5 SER N N 15 117.164 . . 1 . . 295 . . 5 SER N . 26003 2 39 . 1 1 6 6 ILE H H 1 8.067 0.003 . 1 . . 13 . . 6 ILE H . 26003 2 40 . 1 1 6 6 ILE HA H 1 4.131 0.003 . 1 . . 138 . . 6 ILE HA . 26003 2 41 . 1 1 6 6 ILE HB H 1 1.804 0.003 . 1 . . 137 . . 6 ILE HB . 26003 2 42 . 1 1 6 6 ILE HG12 H 1 1.110 0.001 . 2 . . 343 . . 6 ILE HG12 . 26003 2 43 . 1 1 6 6 ILE HG13 H 1 1.383 0.001 . 2 . . 344 . . 6 ILE HG13 . 26003 2 44 . 1 1 6 6 ILE HG21 H 1 0.847 0.001 . 1 . . 242 . . 6 ILE HG21 . 26003 2 45 . 1 1 6 6 ILE HG22 H 1 0.847 0.001 . 1 . . 242 . . 6 ILE HG22 . 26003 2 46 . 1 1 6 6 ILE HG23 H 1 0.847 0.001 . 1 . . 242 . . 6 ILE HG23 . 26003 2 47 . 1 1 6 6 ILE HD11 H 1 0.785 0.001 . 1 . . 342 . . 6 ILE HD11 . 26003 2 48 . 1 1 6 6 ILE HD12 H 1 0.785 0.001 . 1 . . 342 . . 6 ILE HD12 . 26003 2 49 . 1 1 6 6 ILE HD13 H 1 0.785 0.001 . 1 . . 342 . . 6 ILE HD13 . 26003 2 50 . 1 1 6 6 ILE N N 15 122.664 . . 1 . . 14 . . 6 ILE N . 26003 2 51 . 1 1 7 7 ALA H H 1 8.317 0.002 . 1 . . 45 . . 7 ALA H . 26003 2 52 . 1 1 7 7 ALA HA H 1 4.368 0.001 . 1 . . 289 . . 7 ALA HA . 26003 2 53 . 1 1 7 7 ALA HB1 H 1 1.316 0.001 . 1 . . 66 . . 7 ALA HB1 . 26003 2 54 . 1 1 7 7 ALA HB2 H 1 1.316 0.001 . 1 . . 66 . . 7 ALA HB2 . 26003 2 55 . 1 1 7 7 ALA HB3 H 1 1.316 0.001 . 1 . . 66 . . 7 ALA HB3 . 26003 2 56 . 1 1 7 7 ALA N N 15 128.409 . . 1 . . 46 . . 7 ALA N . 26003 2 57 . 1 1 8 8 CYS H H 1 8.084 0.001 . 1 . . 55 . . 8 CYS H . 26003 2 58 . 1 1 8 8 CYS HA H 1 4.721 . . 1 . . 73 . . 8 CYS HA . 26003 2 59 . 1 1 8 8 CYS HB2 H 1 2.879 0.001 . 2 . . 292 . . 8 CYS HB2 . 26003 2 60 . 1 1 8 8 CYS HB3 H 1 3.139 0.001 . 2 . . 293 . . 8 CYS HB3 . 26003 2 61 . 1 1 8 8 CYS N N 15 116.494 . . 1 . . 56 . . 8 CYS N . 26003 2 62 . 1 1 9 9 MET H H 1 9.140 0.002 . 1 . . 9 . . 9 MET H . 26003 2 63 . 1 1 9 9 MET HA H 1 4.890 0.002 . 1 . . 156 . . 9 MET HA . 26003 2 64 . 1 1 9 9 MET HB2 H 1 1.968 0.003 . 2 . . 157 . . 9 MET HB2 . 26003 2 65 . 1 1 9 9 MET HB3 H 1 2.314 0.001 . 2 . . 158 . . 9 MET HB3 . 26003 2 66 . 1 1 9 9 MET HG2 H 1 2.629 0.002 . 2 . . 159 . . 9 MET HG2 . 26003 2 67 . 1 1 9 9 MET HG3 H 1 3.050 0.003 . 2 . . 316 . . 9 MET HG3 . 26003 2 68 . 1 1 9 9 MET HE1 H 1 2.075 0.0 . 1 . . 318 . . 9 MET HE1 . 26003 2 69 . 1 1 9 9 MET HE2 H 1 2.075 0.0 . 1 . . 318 . . 9 MET HE2 . 26003 2 70 . 1 1 9 9 MET HE3 H 1 2.075 0.0 . 1 . . 318 . . 9 MET HE3 . 26003 2 71 . 1 1 9 9 MET N N 15 118.041 . . 1 . . 10 . . 9 MET N . 26003 2 72 . 1 1 10 10 GLN H H 1 8.118 0.002 . 1 . . 57 . . 10 GLN H . 26003 2 73 . 1 1 10 10 GLN HA H 1 4.374 0.002 . 1 . . 213 . . 10 GLN HA . 26003 2 74 . 1 1 10 10 GLN HB2 H 1 1.922 0.001 . 2 . . 169 . . 10 GLN HB2 . 26003 2 75 . 1 1 10 10 GLN HB3 H 1 2.318 0.003 . 2 . . 170 . . 10 GLN HB3 . 26003 2 76 . 1 1 10 10 GLN HG2 H 1 2.463 0.003 . 2 . . 320 . . 10 GLN HG2 . 26003 2 77 . 1 1 10 10 GLN HG3 H 1 2.516 0.002 . 2 . . 321 . . 10 GLN HG3 . 26003 2 78 . 1 1 10 10 GLN HE21 H 1 7.532 0.0 . 1 . . 26 . . 10 GLN HE21 . 26003 2 79 . 1 1 10 10 GLN HE22 H 1 6.823 0.001 . 1 . . 30 . . 10 GLN HE22 . 26003 2 80 . 1 1 10 10 GLN N N 15 123.848 . . 1 . . 58 . . 10 GLN N . 26003 2 81 . 1 1 10 10 GLN NE2 N 15 112.684 0.013 . 1 . . 27 . . 10 GLN NE2 . 26003 2 82 . 1 1 11 11 LYS H H 1 8.318 . . 1 . . 49 . . 11 LYS H . 26003 2 83 . 1 1 11 11 LYS HA H 1 3.526 0.002 . 1 . . 329 . . 11 LYS HA . 26003 2 84 . 1 1 11 11 LYS HB2 H 1 1.495 0.002 . 2 . . 332 . . 11 LYS HB2 . 26003 2 85 . 1 1 11 11 LYS HB3 H 1 1.792 0.004 . 2 . . 335 . . 11 LYS HB3 . 26003 2 86 . 1 1 11 11 LYS HG2 H 1 1.080 0.002 . 2 . . 330 . . 11 LYS HG2 . 26003 2 87 . 1 1 11 11 LYS HG3 H 1 1.148 0.002 . 2 . . 331 . . 11 LYS HG3 . 26003 2 88 . 1 1 11 11 LYS HD2 H 1 1.568 0.002 . 2 . . 333 . . 11 LYS HD2 . 26003 2 89 . 1 1 11 11 LYS HD3 H 1 1.652 0.002 . 2 . . 334 . . 11 LYS HD3 . 26003 2 90 . 1 1 11 11 LYS HE2 H 1 2.963 0.002 . 2 . . 336 . . 11 LYS HE2 . 26003 2 91 . 1 1 11 11 LYS HE3 H 1 2.997 0.003 . 2 . . 337 . . 11 LYS HE3 . 26003 2 92 . 1 1 11 11 LYS N N 15 118.947 . . 1 . . 50 . . 11 LYS N . 26003 2 93 . 1 1 12 12 GLY H H 1 9.449 0.001 . 1 . . 20 . . 12 GLY H . 26003 2 94 . 1 1 12 12 GLY HA2 H 1 3.625 0.001 . 2 . . 290 . . 12 GLY HA2 . 26003 2 95 . 1 1 12 12 GLY HA3 H 1 4.147 0.002 . 2 . . 291 . . 12 GLY HA3 . 26003 2 96 . 1 1 12 12 GLY N N 15 113.311 . . 1 . . 21 . . 12 GLY N . 26003 2 97 . 1 1 13 13 LEU H H 1 7.593 0.003 . 1 . . 5 . . 13 LEU H . 26003 2 98 . 1 1 13 13 LEU HA H 1 4.869 0.002 . 1 . . 207 . . 13 LEU HA . 26003 2 99 . 1 1 13 13 LEU HB2 H 1 2.015 0.007 . 2 . . 139 . . 13 LEU HB2 . 26003 2 100 . 1 1 13 13 LEU HB3 H 1 1.725 0.002 . 2 . . 348 . . 13 LEU HB3 . 26003 2 101 . 1 1 13 13 LEU HG H 1 1.692 0.003 . 1 . . 254 . . 13 LEU HG . 26003 2 102 . 1 1 13 13 LEU HD11 H 1 0.882 0.002 . 2 . . 349 . . 13 LEU HD11 . 26003 2 103 . 1 1 13 13 LEU HD12 H 1 0.882 0.002 . 2 . . 349 . . 13 LEU HD12 . 26003 2 104 . 1 1 13 13 LEU HD13 H 1 0.882 0.002 . 2 . . 349 . . 13 LEU HD13 . 26003 2 105 . 1 1 13 13 LEU HD21 H 1 0.990 0.002 . 2 . . 350 . . 13 LEU HD21 . 26003 2 106 . 1 1 13 13 LEU HD22 H 1 0.990 0.002 . 2 . . 350 . . 13 LEU HD22 . 26003 2 107 . 1 1 13 13 LEU HD23 H 1 0.990 0.002 . 2 . . 350 . . 13 LEU HD23 . 26003 2 108 . 1 1 13 13 LEU N N 15 123.469 . . 1 . . 6 . . 13 LEU N . 26003 2 109 . 1 1 14 14 PRO HA H 1 4.476 0.002 . 1 . . 328 . . 14 PRO HA . 26003 2 110 . 1 1 14 14 PRO HB2 H 1 1.624 0.003 . 2 . . 322 . . 14 PRO HB2 . 26003 2 111 . 1 1 14 14 PRO HB3 H 1 2.113 0.002 . 2 . . 323 . . 14 PRO HB3 . 26003 2 112 . 1 1 14 14 PRO HG2 H 1 1.918 0.003 . 2 . . 324 . . 14 PRO HG2 . 26003 2 113 . 1 1 14 14 PRO HG3 H 1 2.013 0.002 . 2 . . 325 . . 14 PRO HG3 . 26003 2 114 . 1 1 14 14 PRO HD2 H 1 3.603 0.003 . 2 . . 326 . . 14 PRO HD2 . 26003 2 115 . 1 1 14 14 PRO HD3 H 1 3.932 0.002 . 2 . . 327 . . 14 PRO HD3 . 26003 2 116 . 1 1 15 15 CYS H H 1 7.785 0.001 . 1 . . 1 . . 15 CYS H . 26003 2 117 . 1 1 15 15 CYS HA H 1 4.553 0.002 . 1 . . 262 . . 15 CYS HA . 26003 2 118 . 1 1 15 15 CYS HB2 H 1 2.978 0.003 . 2 . . 310 . . 15 CYS HB2 . 26003 2 119 . 1 1 15 15 CYS HB3 H 1 3.035 0.002 . 2 . . 311 . . 15 CYS HB3 . 26003 2 120 . 1 1 15 15 CYS N N 15 114.655 . . 1 . . 2 . . 15 CYS N . 26003 2 121 . 1 1 16 16 MET H H 1 8.979 0.003 . 1 . . 24 . . 16 MET H . 26003 2 122 . 1 1 16 16 MET HA H 1 4.512 0.003 . 1 . . 134 . . 16 MET HA . 26003 2 123 . 1 1 16 16 MET HB2 H 1 1.951 0.001 . 2 . . 171 . . 16 MET HB2 . 26003 2 124 . 1 1 16 16 MET HB3 H 1 1.911 0.001 . 2 . . 319 . . 16 MET HB3 . 26003 2 125 . 1 1 16 16 MET HG2 H 1 2.329 0.001 . 2 . . 172 . . 16 MET HG2 . 26003 2 126 . 1 1 16 16 MET HG3 H 1 2.450 0.002 . 2 . . 173 . . 16 MET HG3 . 26003 2 127 . 1 1 16 16 MET HE1 H 1 1.970 0.0 . 1 . . 317 . . 16 MET HE1 . 26003 2 128 . 1 1 16 16 MET HE2 H 1 1.970 0.0 . 1 . . 317 . . 16 MET HE2 . 26003 2 129 . 1 1 16 16 MET HE3 H 1 1.970 0.0 . 1 . . 317 . . 16 MET HE3 . 26003 2 130 . 1 1 16 16 MET N N 15 116.906 . . 1 . . 25 . . 16 MET N . 26003 2 131 . 1 1 17 17 GLU H H 1 8.025 0.003 . 1 . . 35 . . 17 GLU H . 26003 2 132 . 1 1 17 17 GLU HA H 1 4.502 0.001 . 1 . . 64 . . 17 GLU HA . 26003 2 133 . 1 1 17 17 GLU HB2 H 1 1.567 0.001 . 1 . . 231 . . 17 GLU HB2 . 26003 2 134 . 1 1 17 17 GLU HB3 H 1 1.567 0.001 . 1 . . 230 . . 17 GLU HB3 . 26003 2 135 . 1 1 17 17 GLU HG2 H 1 2.127 0.001 . 2 . . 175 . . 17 GLU HG2 . 26003 2 136 . 1 1 17 17 GLU HG3 H 1 2.046 0.002 . 2 . . 315 . . 17 GLU HG3 . 26003 2 137 . 1 1 17 17 GLU N N 15 118.685 . . 1 . . 36 . . 17 GLU N . 26003 2 138 . 1 1 18 18 HIS H H 1 7.923 0.002 . 1 . . 212 . . 18 HIS H . 26003 2 139 . 1 1 18 18 HIS HA H 1 4.194 0.004 . 1 . . 210 . . 18 HIS HA . 26003 2 140 . 1 1 18 18 HIS HB2 H 1 2.891 0.003 . 2 . . 268 . . 18 HIS HB2 . 26003 2 141 . 1 1 18 18 HIS HB3 H 1 3.259 0.002 . 2 . . 269 . . 18 HIS HB3 . 26003 2 142 . 1 1 18 18 HIS HD2 H 1 7.085 0.001 . 1 . . 218 . . 18 HIS HD2 . 26003 2 143 . 1 1 18 18 HIS HE1 H 1 7.854 0.002 . 1 . . 216 . . 18 HIS HE1 . 26003 2 144 . 1 1 18 18 HIS N N 15 122.984 . . 1 . . 270 . . 18 HIS N . 26003 2 145 . 1 1 19 19 VAL H H 1 7.550 0.001 . 1 . . 39 . . 19 VAL H . 26003 2 146 . 1 1 19 19 VAL HA H 1 4.067 0.002 . 1 . . 62 . . 19 VAL HA . 26003 2 147 . 1 1 19 19 VAL HB H 1 2.218 0.002 . 1 . . 302 . . 19 VAL HB . 26003 2 148 . 1 1 19 19 VAL HG11 H 1 0.919 0.001 . 2 . . 300 . . 19 VAL HG11 . 26003 2 149 . 1 1 19 19 VAL HG12 H 1 0.919 0.001 . 2 . . 300 . . 19 VAL HG12 . 26003 2 150 . 1 1 19 19 VAL HG13 H 1 0.919 0.001 . 2 . . 300 . . 19 VAL HG13 . 26003 2 151 . 1 1 19 19 VAL HG21 H 1 0.904 0.003 . 2 . . 301 . . 19 VAL HG21 . 26003 2 152 . 1 1 19 19 VAL HG22 H 1 0.904 0.003 . 2 . . 301 . . 19 VAL HG22 . 26003 2 153 . 1 1 19 19 VAL HG23 H 1 0.904 0.003 . 2 . . 301 . . 19 VAL HG23 . 26003 2 154 . 1 1 19 19 VAL N N 15 109.732 . . 1 . . 40 . . 19 VAL N . 26003 2 155 . 1 1 20 20 ASP H H 1 7.707 0.001 . 1 . . 41 . . 20 ASP H . 26003 2 156 . 1 1 20 20 ASP HA H 1 4.345 0.003 . 1 . . 197 . . 20 ASP HA . 26003 2 157 . 1 1 20 20 ASP HB2 H 1 2.718 0.002 . 2 . . 198 . . 20 ASP HB2 . 26003 2 158 . 1 1 20 20 ASP HB3 H 1 2.990 0.004 . 2 . . 199 . . 20 ASP HB3 . 26003 2 159 . 1 1 20 20 ASP N N 15 120.414 . . 1 . . 42 . . 20 ASP N . 26003 2 160 . 1 1 21 21 CYS H H 1 7.891 0.001 . 1 . . 53 . . 21 CYS H . 26003 2 161 . 1 1 21 21 CYS HA H 1 5.083 0.002 . 1 . . 182 . . 21 CYS HA . 26003 2 162 . 1 1 21 21 CYS HB2 H 1 3.600 0.003 . 2 . . 181 . . 21 CYS HB2 . 26003 2 163 . 1 1 21 21 CYS HB3 H 1 2.734 0.002 . 2 . . 312 . . 21 CYS HB3 . 26003 2 164 . 1 1 21 21 CYS N N 15 116.897 . . 1 . . 54 . . 21 CYS N . 26003 2 165 . 1 1 22 22 CYS H H 1 9.753 0.001 . 1 . . 51 . . 22 CYS H . 26003 2 166 . 1 1 22 22 CYS HA H 1 4.342 0.001 . 1 . . 65 . . 22 CYS HA . 26003 2 167 . 1 1 22 22 CYS HB2 H 1 2.364 0.005 . 2 . . 187 . . 22 CYS HB2 . 26003 2 168 . 1 1 22 22 CYS HB3 H 1 2.907 0.001 . 2 . . 188 . . 22 CYS HB3 . 26003 2 169 . 1 1 22 22 CYS N N 15 127.540 . . 1 . . 52 . . 22 CYS N . 26003 2 170 . 1 1 23 23 HIS H H 1 9.167 0.002 . 1 . . 11 . . 23 HIS H . 26003 2 171 . 1 1 23 23 HIS HA H 1 4.814 0.001 . 1 . . 274 . . 23 HIS HA . 26003 2 172 . 1 1 23 23 HIS HB2 H 1 2.764 0.002 . 2 . . 272 . . 23 HIS HB2 . 26003 2 173 . 1 1 23 23 HIS HB3 H 1 3.451 0.004 . 2 . . 273 . . 23 HIS HB3 . 26003 2 174 . 1 1 23 23 HIS HD2 H 1 7.209 0.0 . 1 . . 276 . . 23 HIS HD2 . 26003 2 175 . 1 1 23 23 HIS HE1 H 1 8.248 0.003 . 1 . . 275 . . 23 HIS HE1 . 26003 2 176 . 1 1 23 23 HIS N N 15 114.237 . . 1 . . 12 . . 23 HIS N . 26003 2 177 . 1 1 24 24 GLY H H 1 7.405 0.001 . 1 . . 18 . . 24 GLY H . 26003 2 178 . 1 1 24 24 GLY HA2 H 1 3.834 0.0 . 1 . . 264 . . 24 GLY HA2 . 26003 2 179 . 1 1 24 24 GLY HA3 H 1 3.834 0.0 . 1 . . 263 . . 24 GLY HA3 . 26003 2 180 . 1 1 24 24 GLY N N 15 103.835 . . 1 . . 19 . . 24 GLY N . 26003 2 181 . 1 1 25 25 VAL H H 1 7.755 0.002 . 1 . . 43 . . 25 VAL H . 26003 2 182 . 1 1 25 25 VAL HA H 1 4.646 0.001 . 1 . . 306 . . 25 VAL HA . 26003 2 183 . 1 1 25 25 VAL HB H 1 2.047 0.003 . 1 . . 305 . . 25 VAL HB . 26003 2 184 . 1 1 25 25 VAL HG11 H 1 0.863 0.001 . 2 . . 303 . . 25 VAL HG11 . 26003 2 185 . 1 1 25 25 VAL HG12 H 1 0.863 0.001 . 2 . . 303 . . 25 VAL HG12 . 26003 2 186 . 1 1 25 25 VAL HG13 H 1 0.863 0.001 . 2 . . 303 . . 25 VAL HG13 . 26003 2 187 . 1 1 25 25 VAL HG21 H 1 0.927 0.002 . 2 . . 304 . . 25 VAL HG21 . 26003 2 188 . 1 1 25 25 VAL HG22 H 1 0.927 0.002 . 2 . . 304 . . 25 VAL HG22 . 26003 2 189 . 1 1 25 25 VAL HG23 H 1 0.927 0.002 . 2 . . 304 . . 25 VAL HG23 . 26003 2 190 . 1 1 25 25 VAL N N 15 116.838 . . 1 . . 44 . . 25 VAL N . 26003 2 191 . 1 1 26 26 CYS H H 1 12.660 0.002 . 1 . . 266 . . 26 CYS H . 26003 2 192 . 1 1 26 26 CYS HA H 1 4.905 0.002 . 1 . . 279 . . 26 CYS HA . 26003 2 193 . 1 1 26 26 CYS HB2 H 1 2.588 0.002 . 2 . . 277 . . 26 CYS HB2 . 26003 2 194 . 1 1 26 26 CYS HB3 H 1 2.661 0.007 . 2 . . 278 . . 26 CYS HB3 . 26003 2 195 . 1 1 26 26 CYS N N 15 138.678 . . 1 . . 267 . . 26 CYS N . 26003 2 196 . 1 1 27 27 ASP H H 1 8.806 0.002 . 1 . . 7 . . 27 ASP H . 26003 2 197 . 1 1 27 27 ASP HA H 1 4.930 0.001 . 1 . . 163 . . 27 ASP HA . 26003 2 198 . 1 1 27 27 ASP HB2 H 1 2.758 0.002 . 2 . . 162 . . 27 ASP HB2 . 26003 2 199 . 1 1 27 27 ASP HB3 H 1 2.293 0.002 . 2 . . 297 . . 27 ASP HB3 . 26003 2 200 . 1 1 27 27 ASP N N 15 129.432 . . 1 . . 8 . . 27 ASP N . 26003 2 201 . 1 1 28 28 SER H H 1 8.975 0.003 . 1 . . 31 . . 28 SER H . 26003 2 202 . 1 1 28 28 SER HA H 1 3.849 0.001 . 1 . . 146 . . 28 SER HA . 26003 2 203 . 1 1 28 28 SER HB2 H 1 3.978 0.003 . 1 . . 148 . . 28 SER HB2 . 26003 2 204 . 1 1 28 28 SER HB3 H 1 3.978 0.003 . 1 . . 147 . . 28 SER HB3 . 26003 2 205 . 1 1 28 28 SER N N 15 121.225 . . 1 . . 32 . . 28 SER N . 26003 2 206 . 1 1 29 29 LEU H H 1 7.924 0.002 . 1 . . 3 . . 29 LEU H . 26003 2 207 . 1 1 29 29 LEU HA H 1 3.715 0.003 . 1 . . 59 . . 29 LEU HA . 26003 2 208 . 1 1 29 29 LEU HB2 H 1 1.444 0.003 . 2 . . 60 . . 29 LEU HB2 . 26003 2 209 . 1 1 29 29 LEU HB3 H 1 1.924 0.004 . 2 . . 61 . . 29 LEU HB3 . 26003 2 210 . 1 1 29 29 LEU HG H 1 1.275 0.003 . 1 . . 256 . . 29 LEU HG . 26003 2 211 . 1 1 29 29 LEU HD11 H 1 0.794 0.001 . 2 . . 351 . . 29 LEU HD11 . 26003 2 212 . 1 1 29 29 LEU HD12 H 1 0.794 0.001 . 2 . . 351 . . 29 LEU HD12 . 26003 2 213 . 1 1 29 29 LEU HD13 H 1 0.794 0.001 . 2 . . 351 . . 29 LEU HD13 . 26003 2 214 . 1 1 29 29 LEU HD21 H 1 0.769 0.002 . 2 . . 352 . . 29 LEU HD21 . 26003 2 215 . 1 1 29 29 LEU HD22 H 1 0.769 0.002 . 2 . . 352 . . 29 LEU HD22 . 26003 2 216 . 1 1 29 29 LEU HD23 H 1 0.769 0.002 . 2 . . 352 . . 29 LEU HD23 . 26003 2 217 . 1 1 29 29 LEU N N 15 107.658 . . 1 . . 4 . . 29 LEU N . 26003 2 218 . 1 1 30 30 PHE H H 1 7.641 0.003 . 1 . . 15 . . 30 PHE H . 26003 2 219 . 1 1 30 30 PHE HA H 1 5.093 0.006 . 1 . . 151 . . 30 PHE HA . 26003 2 220 . 1 1 30 30 PHE HB2 H 1 2.522 0.003 . 2 . . 149 . . 30 PHE HB2 . 26003 2 221 . 1 1 30 30 PHE HB3 H 1 2.622 0.001 . 2 . . 150 . . 30 PHE HB3 . 26003 2 222 . 1 1 30 30 PHE HD1 H 1 7.049 0.002 . 1 . . 308 . . 30 PHE HD1 . 26003 2 223 . 1 1 30 30 PHE HD2 H 1 7.049 0.002 . 1 . . 308 . . 30 PHE HD2 . 26003 2 224 . 1 1 30 30 PHE HE1 H 1 7.217 0.002 . 1 . . 307 . . 30 PHE HE1 . 26003 2 225 . 1 1 30 30 PHE HE2 H 1 7.217 0.002 . 1 . . 307 . . 30 PHE HE2 . 26003 2 226 . 1 1 30 30 PHE HZ H 1 7.178 0.002 . 1 . . 309 . . 30 PHE HZ . 26003 2 227 . 1 1 30 30 PHE N N 15 116.431 . . 1 . . 16 . . 30 PHE N . 26003 2 228 . 1 1 31 31 CYS H H 1 9.104 0.001 . 1 . . 28 . . 31 CYS H . 26003 2 229 . 1 1 31 31 CYS HA H 1 5.102 0.003 . 1 . . 166 . . 31 CYS HA . 26003 2 230 . 1 1 31 31 CYS HB2 H 1 3.058 0.003 . 2 . . 164 . . 31 CYS HB2 . 26003 2 231 . 1 1 31 31 CYS HB3 H 1 2.962 0.004 . 2 . . 165 . . 31 CYS HB3 . 26003 2 232 . 1 1 31 31 CYS N N 15 121.516 . . 1 . . 29 . . 31 CYS N . 26003 2 233 . 1 1 32 32 LEU H H 1 8.254 0.001 . 1 . . 33 . . 32 LEU H . 26003 2 234 . 1 1 32 32 LEU HA H 1 4.022 0.005 . 1 . . 208 . . 32 LEU HA . 26003 2 235 . 1 1 32 32 LEU HB2 H 1 1.169 0.004 . 2 . . 338 . . 32 LEU HB2 . 26003 2 236 . 1 1 32 32 LEU HB3 H 1 1.246 0.002 . 2 . . 339 . . 32 LEU HB3 . 26003 2 237 . 1 1 32 32 LEU HG H 1 0.597 0.004 . 1 . . 341 . . 32 LEU HG . 26003 2 238 . 1 1 32 32 LEU HD11 H 1 0.633 0.002 . 2 . . 140 . . 32 LEU HD11 . 26003 2 239 . 1 1 32 32 LEU HD12 H 1 0.633 0.002 . 2 . . 140 . . 32 LEU HD12 . 26003 2 240 . 1 1 32 32 LEU HD13 H 1 0.633 0.002 . 2 . . 140 . . 32 LEU HD13 . 26003 2 241 . 1 1 32 32 LEU HD21 H 1 0.761 0.002 . 2 . . 340 . . 32 LEU HD21 . 26003 2 242 . 1 1 32 32 LEU HD22 H 1 0.761 0.002 . 2 . . 340 . . 32 LEU HD22 . 26003 2 243 . 1 1 32 32 LEU HD23 H 1 0.761 0.002 . 2 . . 340 . . 32 LEU HD23 . 26003 2 244 . 1 1 32 32 LEU N N 15 131.088 . . 1 . . 34 . . 32 LEU N . 26003 2 245 . 1 1 33 33 TYR H H 1 7.105 0.003 . 1 . . 37 . . 33 TYR H . 26003 2 246 . 1 1 33 33 TYR HA H 1 4.494 0.003 . 1 . . 155 . . 33 TYR HA . 26003 2 247 . 1 1 33 33 TYR HB2 H 1 3.106 0.002 . 2 . . 190 . . 33 TYR HB2 . 26003 2 248 . 1 1 33 33 TYR HB3 H 1 2.531 0.002 . 2 . . 191 . . 33 TYR HB3 . 26003 2 249 . 1 1 33 33 TYR HD1 H 1 6.950 0.001 . 1 . . 298 . . 33 TYR HD1 . 26003 2 250 . 1 1 33 33 TYR HD2 H 1 6.950 0.001 . 1 . . 298 . . 33 TYR HD2 . 26003 2 251 . 1 1 33 33 TYR HE1 H 1 6.738 0.001 . 1 . . 299 . . 33 TYR HE1 . 26003 2 252 . 1 1 33 33 TYR HE2 H 1 6.738 0.001 . 1 . . 299 . . 33 TYR HE2 . 26003 2 253 . 1 1 33 33 TYR N N 15 118.704 . . 1 . . 38 . . 33 TYR N . 26003 2 stop_ save_