################################### # 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 25648 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 3 '3D CBCA(CO)NH' . . . 25648 1 4 '3D HNCA' . . . 25648 1 5 '3D HNCO' . . . 25648 1 6 '3D HNCACB' . . . 25648 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 $CARA . . 25648 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 THR H H 1 8.130 0.020 . 1 . . . . 245 THR H . 25648 1 2 . 1 1 2 2 THR HA H 1 4.365 0.020 . 1 . . . . 245 THR HA . 25648 1 3 . 1 1 2 2 THR HB H 1 4.221 0.020 . 1 . . . . 245 THR HB . 25648 1 4 . 1 1 2 2 THR HG21 H 1 1.168 0.020 . 1 . . . . 245 THR HG2 . 25648 1 5 . 1 1 2 2 THR HG22 H 1 1.168 0.020 . 1 . . . . 245 THR HG2 . 25648 1 6 . 1 1 2 2 THR HG23 H 1 1.168 0.020 . 1 . . . . 245 THR HG2 . 25648 1 7 . 1 1 2 2 THR C C 13 174.077 0.3 . 1 . . . . 245 THR C . 25648 1 8 . 1 1 2 2 THR CA C 13 61.486 0.3 . 1 . . . . 245 THR CA . 25648 1 9 . 1 1 2 2 THR CB C 13 69.459 0.3 . 1 . . . . 245 THR CB . 25648 1 10 . 1 1 2 2 THR CG2 C 13 21.355 0.3 . 1 . . . . 245 THR CG2 . 25648 1 11 . 1 1 2 2 THR N N 15 113.342 0.3 . 1 . . . . 245 THR N . 25648 1 12 . 1 1 3 3 ARG H H 1 8.330 0.020 . 1 . . . . 246 ARG H . 25648 1 13 . 1 1 3 3 ARG HA H 1 4.343 0.020 . 1 . . . . 246 ARG HA . 25648 1 14 . 1 1 3 3 ARG HB2 H 1 1.891 0.020 . 2 . . . . 246 ARG HB2 . 25648 1 15 . 1 1 3 3 ARG HB3 H 1 1.787 0.020 . 2 . . . . 246 ARG HB3 . 25648 1 16 . 1 1 3 3 ARG HG2 H 1 1.648 0.020 . 1 . . . . 246 ARG HG2 . 25648 1 17 . 1 1 3 3 ARG HG3 H 1 1.648 0.020 . 1 . . . . 246 ARG HG3 . 25648 1 18 . 1 1 3 3 ARG HD2 H 1 3.181 0.020 . 1 . . . . 246 ARG HD2 . 25648 1 19 . 1 1 3 3 ARG HD3 H 1 3.181 0.020 . 1 . . . . 246 ARG HD3 . 25648 1 20 . 1 1 3 3 ARG HE H 1 7.350 0.020 . 1 . . . . 246 ARG HE . 25648 1 21 . 1 1 3 3 ARG C C 13 176.241 0.3 . 1 . . . . 246 ARG C . 25648 1 22 . 1 1 3 3 ARG CA C 13 56.072 0.3 . 1 . . . . 246 ARG CA . 25648 1 23 . 1 1 3 3 ARG CB C 13 30.496 0.3 . 1 . . . . 246 ARG CB . 25648 1 24 . 1 1 3 3 ARG CG C 13 26.859 0.3 . 1 . . . . 246 ARG CG . 25648 1 25 . 1 1 3 3 ARG CD C 13 43.072 0.3 . 1 . . . . 246 ARG CD . 25648 1 26 . 1 1 3 3 ARG N N 15 123.152 0.3 . 1 . . . . 246 ARG N . 25648 1 27 . 1 1 3 3 ARG NE N 15 84.984 0.3 . 1 . . . . 246 ARG NE . 25648 1 28 . 1 1 4 4 GLY H H 1 8.426 0.020 . 1 . . . . 247 GLY H . 25648 1 29 . 1 1 4 4 GLY HA2 H 1 3.986 0.020 . 1 . . . . 247 GLY HA2 . 25648 1 30 . 1 1 4 4 GLY C C 13 174.001 0.3 . 1 . . . . 247 GLY C . 25648 1 31 . 1 1 4 4 GLY CA C 13 45.015 0.3 . 1 . . . . 247 GLY CA . 25648 1 32 . 1 1 4 4 GLY N N 15 109.871 0.3 . 1 . . . . 247 GLY N . 25648 1 33 . 1 1 5 5 THR H H 1 8.027 0.020 . 1 . . . . 248 THR H . 25648 1 34 . 1 1 5 5 THR HA H 1 4.393 0.020 . 1 . . . . 248 THR HA . 25648 1 35 . 1 1 5 5 THR HB H 1 4.280 0.020 . 1 . . . . 248 THR HB . 25648 1 36 . 1 1 5 5 THR HG1 H 1 4.548 0.020 . 1 . . . . 248 THR HG1 . 25648 1 37 . 1 1 5 5 THR HG21 H 1 1.191 0.020 . 1 . . . . 248 THR HG2 . 25648 1 38 . 1 1 5 5 THR HG22 H 1 1.191 0.020 . 1 . . . . 248 THR HG2 . 25648 1 39 . 1 1 5 5 THR HG23 H 1 1.191 0.020 . 1 . . . . 248 THR HG2 . 25648 1 40 . 1 1 5 5 THR C C 13 174.718 0.3 . 1 . . . . 248 THR C . 25648 1 41 . 1 1 5 5 THR CA C 13 61.853 0.3 . 1 . . . . 248 THR CA . 25648 1 42 . 1 1 5 5 THR CB C 13 69.020 0.3 . 1 . . . . 248 THR CB . 25648 1 43 . 1 1 5 5 THR CG2 C 13 21.446 0.3 . 1 . . . . 248 THR CG2 . 25648 1 44 . 1 1 5 5 THR N N 15 113.370 0.3 . 1 . . . . 248 THR N . 25648 1 45 . 1 1 6 6 THR H H 1 8.134 0.020 . 1 . . . . 249 THR H . 25648 1 46 . 1 1 6 6 THR HA H 1 4.303 0.020 . 1 . . . . 249 THR HA . 25648 1 47 . 1 1 6 6 THR HB H 1 4.283 0.020 . 1 . . . . 249 THR HB . 25648 1 48 . 1 1 6 6 THR HG1 H 1 4.528 0.020 . 1 . . . . 249 THR HG1 . 25648 1 49 . 1 1 6 6 THR HG21 H 1 1.193 0.020 . 1 . . . . 249 THR HG2 . 25648 1 50 . 1 1 6 6 THR HG22 H 1 1.193 0.020 . 1 . . . . 249 THR HG2 . 25648 1 51 . 1 1 6 6 THR HG23 H 1 1.193 0.020 . 1 . . . . 249 THR HG2 . 25648 1 52 . 1 1 6 6 THR C C 13 174.099 0.3 . 1 . . . . 249 THR C . 25648 1 53 . 1 1 6 6 THR CA C 13 62.039 0.3 . 1 . . . . 249 THR CA . 25648 1 54 . 1 1 6 6 THR CB C 13 69.069 0.3 . 1 . . . . 249 THR CB . 25648 1 55 . 1 1 6 6 THR CG2 C 13 21.459 0.3 . 1 . . . . 249 THR CG2 . 25648 1 56 . 1 1 6 6 THR N N 15 114.753 0.3 . 1 . . . . 249 THR N . 25648 1 57 . 1 1 7 7 ASP H H 1 8.197 0.020 . 1 . . . . 250 ASP H . 25648 1 58 . 1 1 7 7 ASP HA H 1 4.545 0.020 . 1 . . . . 250 ASP HA . 25648 1 59 . 1 1 7 7 ASP HB2 H 1 2.681 0.020 . 2 . . . . 250 ASP HB2 . 25648 1 60 . 1 1 7 7 ASP HB3 H 1 2.639 0.020 . 2 . . . . 250 ASP HB3 . 25648 1 61 . 1 1 7 7 ASP C C 13 175.632 0.3 . 1 . . . . 250 ASP C . 25648 1 62 . 1 1 7 7 ASP CA C 13 54.479 0.3 . 1 . . . . 250 ASP CA . 25648 1 63 . 1 1 7 7 ASP CB C 13 40.490 0.3 . 1 . . . . 250 ASP CB . 25648 1 64 . 1 1 7 7 ASP N N 15 121.522 0.3 . 1 . . . . 250 ASP N . 25648 1 65 . 1 1 35 35 SER H H 1 7.785 0.020 . 1 . . . . 278 SER H . 25648 1 66 . 1 1 35 35 SER HA H 1 4.293 0.020 . 1 . . . . 278 SER HA . 25648 1 67 . 1 1 35 35 SER HB2 H 1 3.926 0.020 . 1 . . . . 278 SER HB2 . 25648 1 68 . 1 1 35 35 SER HB3 H 1 3.926 0.020 . 1 . . . . 278 SER HB3 . 25648 1 69 . 1 1 35 35 SER C C 13 174.719 0.3 . 1 . . . . 278 SER C . 25648 1 70 . 1 1 35 35 SER CA C 13 59.312 0.3 . 1 . . . . 278 SER CA . 25648 1 71 . 1 1 35 35 SER CB C 13 63.289 0.3 . 1 . . . . 278 SER CB . 25648 1 72 . 1 1 35 35 SER N N 15 114.953 0.3 . 1 . . . . 278 SER N . 25648 1 73 . 1 1 36 36 CYS H H 1 7.979 0.020 . 1 . . . . 279 CYS H . 25648 1 74 . 1 1 36 36 CYS HA H 1 4.414 0.020 . 1 . . . . 279 CYS HA . 25648 1 75 . 1 1 36 36 CYS HB2 H 1 2.913 0.020 . 1 . . . . 279 CYS HB2 . 25648 1 76 . 1 1 36 36 CYS HB3 H 1 2.913 0.020 . 1 . . . . 279 CYS HB3 . 25648 1 77 . 1 1 36 36 CYS N N 15 119.968 0.3 . 1 . . . . 279 CYS N . 25648 1 78 . 1 1 37 37 LYS H H 1 7.970 0.020 . 1 . . . . 280 LYS H . 25648 1 79 . 1 1 37 37 LYS HA H 1 4.153 0.020 . 1 . . . . 280 LYS HA . 25648 1 80 . 1 1 37 37 LYS HB2 H 1 1.713 0.020 . 1 . . . . 280 LYS HB2 . 25648 1 81 . 1 1 37 37 LYS HB3 H 1 1.643 0.020 . 2 . . . . 280 LYS HB3 . 25648 1 82 . 1 1 37 37 LYS HG2 H 1 1.270 0.020 . 1 . . . . 280 LYS HG2 . 25648 1 83 . 1 1 37 37 LYS HG3 H 1 1.270 0.020 . 1 . . . . 280 LYS HG3 . 25648 1 84 . 1 1 37 37 LYS HD2 H 1 1.535 0.020 . 1 . . . . 280 LYS HD2 . 25648 1 85 . 1 1 37 37 LYS HD3 H 1 1.535 0.020 . 1 . . . . 280 LYS HD3 . 25648 1 86 . 1 1 37 37 LYS HE2 H 1 2.853 0.020 . 1 . . . . 280 LYS HE2 . 25648 1 87 . 1 1 37 37 LYS HE3 H 1 2.853 0.020 . 1 . . . . 280 LYS HE3 . 25648 1 88 . 1 1 37 37 LYS C C 13 176.404 0.3 . 1 . . . . 280 LYS C . 25648 1 89 . 1 1 37 37 LYS CA C 13 56.371 0.3 . 1 . . . . 280 LYS CA . 25648 1 90 . 1 1 37 37 LYS CB C 13 32.250 0.3 . 1 . . . . 280 LYS CB . 25648 1 91 . 1 1 37 37 LYS CG C 13 24.194 0.3 . 1 . . . . 280 LYS CG . 25648 1 92 . 1 1 37 37 LYS CD C 13 28.608 0.3 . 1 . . . . 280 LYS CD . 25648 1 93 . 1 1 37 37 LYS CE C 13 41.759 0.3 . 1 . . . . 280 LYS CE . 25648 1 94 . 1 1 37 37 LYS N N 15 122.221 0.3 . 1 . . . . 280 LYS N . 25648 1 95 . 1 1 38 38 GLN H H 1 8.132 0.020 . 1 . . . . 281 GLN H . 25648 1 96 . 1 1 38 38 GLN HA H 1 4.251 0.020 . 1 . . . . 281 GLN HA . 25648 1 97 . 1 1 38 38 GLN HB2 H 1 2.056 0.020 . 2 . . . . 281 GLN HB2 . 25648 1 98 . 1 1 38 38 GLN HB3 H 1 1.935 0.020 . 2 . . . . 281 GLN HB3 . 25648 1 99 . 1 1 38 38 GLN HG2 H 1 2.315 0.020 . 1 . . . . 281 GLN HG2 . 25648 1 100 . 1 1 38 38 GLN HG3 H 1 2.315 0.020 . 1 . . . . 281 GLN HG3 . 25648 1 101 . 1 1 38 38 GLN C C 13 175.491 0.3 . 1 . . . . 281 GLN C . 25648 1 102 . 1 1 38 38 GLN CA C 13 55.646 0.3 . 1 . . . . 281 GLN CA . 25648 1 103 . 1 1 38 38 GLN CB C 13 29.053 0.3 . 1 . . . . 281 GLN CB . 25648 1 104 . 1 1 38 38 GLN CG C 13 33.505 0.3 . 1 . . . . 281 GLN CG . 25648 1 105 . 1 1 38 38 GLN N N 15 120.054 0.3 . 1 . . . . 281 GLN N . 25648 1 106 . 1 1 40 40 LYS H H 1 8.160 0.020 . 1 . . . . 283 LYS H . 25648 1 107 . 1 1 40 40 LYS HA H 1 4.273 0.020 . 1 . . . . 283 LYS HA . 25648 1 108 . 1 1 40 40 LYS HB2 H 1 1.827 0.020 . 2 . . . . 283 LYS HB2 . 25648 1 109 . 1 1 40 40 LYS HB3 H 1 1.827 0.020 . 1 . . . . 283 LYS HB3 . 25648 1 110 . 1 1 40 40 LYS HG2 H 1 1.391 0.020 . 1 . . . . 283 LYS HG2 . 25648 1 111 . 1 1 40 40 LYS HG3 H 1 1.391 0.020 . 1 . . . . 283 LYS HG3 . 25648 1 112 . 1 1 40 40 LYS HD2 H 1 1.647 0.020 . 1 . . . . 283 LYS HD2 . 25648 1 113 . 1 1 40 40 LYS HD3 H 1 1.647 0.020 . 1 . . . . 283 LYS HD3 . 25648 1 114 . 1 1 40 40 LYS HE2 H 1 2.957 0.020 . 1 . . . . 283 LYS HE2 . 25648 1 115 . 1 1 40 40 LYS HE3 H 1 2.957 0.020 . 1 . . . . 283 LYS HE3 . 25648 1 116 . 1 1 40 40 LYS C C 13 176.154 0.3 . 1 . . . . 283 LYS C . 25648 1 117 . 1 1 40 40 LYS CA C 13 56.078 0.3 . 1 . . . . 283 LYS CA . 25648 1 118 . 1 1 40 40 LYS CB C 13 32.523 0.3 . 1 . . . . 283 LYS CB . 25648 1 119 . 1 1 40 40 LYS CG C 13 24.356 0.3 . 1 . . . . 283 LYS CG . 25648 1 120 . 1 1 40 40 LYS N N 15 121.876 0.3 . 1 . . . . 283 LYS N . 25648 1 121 . 1 1 41 41 GLN H H 1 8.279 0.020 . 1 . . . . 284 GLN H . 25648 1 122 . 1 1 41 41 GLN HA H 1 4.305 0.020 . 1 . . . . 284 GLN HA . 25648 1 123 . 1 1 41 41 GLN HB2 H 1 2.095 0.020 . 2 . . . . 284 GLN HB2 . 25648 1 124 . 1 1 41 41 GLN HB3 H 1 1.984 0.020 . 2 . . . . 284 GLN HB3 . 25648 1 125 . 1 1 41 41 GLN HG2 H 1 2.359 0.020 . 1 . . . . 284 GLN HG2 . 25648 1 126 . 1 1 41 41 GLN HG3 H 1 2.359 0.020 . 1 . . . . 284 GLN HG3 . 25648 1 127 . 1 1 41 41 GLN C C 13 176.143 0.3 . 1 . . . . 284 GLN C . 25648 1 128 . 1 1 41 41 GLN CA C 13 55.775 0.3 . 1 . . . . 284 GLN CA . 25648 1 129 . 1 1 41 41 GLN CB C 13 29.092 0.3 . 1 . . . . 284 GLN CB . 25648 1 130 . 1 1 41 41 GLN CG C 13 33.525 0.3 . 1 . . . . 284 GLN CG . 25648 1 131 . 1 1 41 41 GLN N N 15 121.239 0.3 . 1 . . . . 284 GLN N . 25648 1 132 . 1 1 42 42 GLY H H 1 8.304 0.020 . 1 . . . . 285 GLY H . 25648 1 133 . 1 1 42 42 GLY HA2 H 1 3.944 0.020 . 1 . . . . 285 GLY HA2 . 25648 1 134 . 1 1 42 42 GLY HA3 H 1 3.944 0.020 . 1 . . . . 285 GLY HA3 . 25648 1 135 . 1 1 42 42 GLY C C 13 173.653 0.3 . 1 . . . . 285 GLY C . 25648 1 136 . 1 1 42 42 GLY CA C 13 44.905 0.3 . 1 . . . . 285 GLY CA . 25648 1 137 . 1 1 42 42 GLY N N 15 110.205 0.3 . 1 . . . . 285 GLY N . 25648 1 138 . 1 1 43 43 ALA H H 1 8.110 0.020 . 1 . . . . 286 ALA H . 25648 1 139 . 1 1 43 43 ALA HA H 1 4.286 0.020 . 1 . . . . 286 ALA HA . 25648 1 140 . 1 1 43 43 ALA HB1 H 1 1.359 0.020 . 1 . . . . 286 ALA HB . 25648 1 141 . 1 1 43 43 ALA HB2 H 1 1.359 0.020 . 1 . . . . 286 ALA HB . 25648 1 142 . 1 1 43 43 ALA HB3 H 1 1.359 0.020 . 1 . . . . 286 ALA HB . 25648 1 143 . 1 1 43 43 ALA C C 13 177.296 0.3 . 1 . . . . 286 ALA C . 25648 1 144 . 1 1 43 43 ALA CA C 13 52.404 0.3 . 1 . . . . 286 ALA CA . 25648 1 145 . 1 1 43 43 ALA CB C 13 18.868 0.3 . 1 . . . . 286 ALA CB . 25648 1 146 . 1 1 43 43 ALA N N 15 123.677 0.3 . 1 . . . . 286 ALA N . 25648 1 147 . 1 1 45 45 SER H H 1 8.044 0.020 . 1 . . . . 288 SER H . 25648 1 148 . 1 1 45 45 SER HA H 1 4.400 0.020 . 1 . . . . 288 SER HA . 25648 1 149 . 1 1 45 45 SER HB2 H 1 3.821 0.020 . 1 . . . . 288 SER HB2 . 25648 1 150 . 1 1 45 45 SER HB3 H 1 3.821 0.020 . 1 . . . . 288 SER HB3 . 25648 1 151 . 1 1 45 45 SER C C 13 173.599 0.3 . 1 . . . . 288 SER C . 25648 1 152 . 1 1 45 45 SER CA C 13 58.015 0.3 . 1 . . . . 288 SER CA . 25648 1 153 . 1 1 45 45 SER CB C 13 63.542 0.3 . 1 . . . . 288 SER CB . 25648 1 154 . 1 1 45 45 SER N N 15 115.887 0.3 . 1 . . . . 288 SER N . 25648 1 155 . 1 1 46 46 ARG H H 1 8.123 0.020 . 1 . . . . 289 ARG H . 25648 1 156 . 1 1 46 46 ARG HA H 1 4.621 0.020 . 1 . . . . 289 ARG HA . 25648 1 157 . 1 1 46 46 ARG HB2 H 1 1.804 0.020 . 2 . . . . 289 ARG HB2 . 25648 1 158 . 1 1 46 46 ARG HB3 H 1 1.708 0.020 . 2 . . . . 289 ARG HB3 . 25648 1 159 . 1 1 46 46 ARG HG2 H 1 1.637 0.020 . 1 . . . . 289 ARG HG2 . 25648 1 160 . 1 1 46 46 ARG HG3 H 1 1.637 0.020 . 1 . . . . 289 ARG HG3 . 25648 1 161 . 1 1 46 46 ARG HD2 H 1 3.179 0.020 . 1 . . . . 289 ARG HD2 . 25648 1 162 . 1 1 46 46 ARG HD3 H 1 3.179 0.020 . 1 . . . . 289 ARG HD3 . 25648 1 163 . 1 1 46 46 ARG HE H 1 7.124 0.020 . 1 . . . . 289 ARG HE . 25648 1 164 . 1 1 46 46 ARG C C 13 173.707 0.3 . 1 . . . . 289 ARG C . 25648 1 165 . 1 1 46 46 ARG CA C 13 53.630 0.3 . 1 . . . . 289 ARG CA . 25648 1 166 . 1 1 46 46 ARG CB C 13 30.018 0.3 . 1 . . . . 289 ARG CB . 25648 1 167 . 1 1 46 46 ARG CG C 13 26.462 0.3 . 1 . . . . 289 ARG CG . 25648 1 168 . 1 1 46 46 ARG CD C 13 43.087 0.3 . 1 . . . . 289 ARG CD . 25648 1 169 . 1 1 46 46 ARG N N 15 123.486 0.3 . 1 . . . . 289 ARG N . 25648 1 170 . 1 1 46 46 ARG NE N 15 85.203 0.3 . 1 . . . . 289 ARG NE . 25648 1 171 . 1 1 47 47 PRO HA H 1 4.437 0.020 . 1 . . . . 290 PRO HA . 25648 1 172 . 1 1 47 47 PRO HB2 H 1 2.258 0.020 . 2 . . . . 290 PRO HB2 . 25648 1 173 . 1 1 47 47 PRO HB3 H 1 1.879 0.020 . 2 . . . . 290 PRO HB3 . 25648 1 174 . 1 1 47 47 PRO HG2 H 1 1.995 0.020 . 1 . . . . 290 PRO HG2 . 25648 1 175 . 1 1 47 47 PRO HG3 H 1 1.995 0.020 . 1 . . . . 290 PRO HG3 . 25648 1 176 . 1 1 47 47 PRO HD2 H 1 3.781 0.020 . 2 . . . . 290 PRO HD2 . 25648 1 177 . 1 1 47 47 PRO HD3 H 1 3.583 0.020 . 2 . . . . 290 PRO HD3 . 25648 1 178 . 1 1 47 47 PRO CA C 13 62.738 0.3 . 1 . . . . 290 PRO CA . 25648 1 179 . 1 1 47 47 PRO CB C 13 31.666 0.3 . 1 . . . . 290 PRO CB . 25648 1 180 . 1 1 47 47 PRO CG C 13 27.067 0.3 . 1 . . . . 290 PRO CG . 25648 1 181 . 1 1 47 47 PRO CD C 13 50.266 0.3 . 1 . . . . 290 PRO CD . 25648 1 182 . 1 1 48 48 VAL H H 1 8.132 0.020 . 1 . . . . 291 VAL H . 25648 1 183 . 1 1 48 48 VAL HA H 1 4.062 0.020 . 1 . . . . 291 VAL HA . 25648 1 184 . 1 1 48 48 VAL HB H 1 2.045 0.020 . 1 . . . . 291 VAL HB . 25648 1 185 . 1 1 48 48 VAL HG11 H 1 0.928 0.020 . 2 . . . . 291 VAL HG1 . 25648 1 186 . 1 1 48 48 VAL HG12 H 1 0.928 0.020 . 2 . . . . 291 VAL HG1 . 25648 1 187 . 1 1 48 48 VAL HG13 H 1 0.928 0.020 . 2 . . . . 291 VAL HG1 . 25648 1 188 . 1 1 48 48 VAL HG21 H 1 0.915 0.020 . 2 . . . . 291 VAL HG2 . 25648 1 189 . 1 1 48 48 VAL HG22 H 1 0.915 0.020 . 2 . . . . 291 VAL HG2 . 25648 1 190 . 1 1 48 48 VAL HG23 H 1 0.915 0.020 . 2 . . . . 291 VAL HG2 . 25648 1 191 . 1 1 48 48 VAL C C 13 175.599 0.3 . 1 . . . . 291 VAL C . 25648 1 192 . 1 1 48 48 VAL CA C 13 62.066 0.3 . 1 . . . . 291 VAL CA . 25648 1 193 . 1 1 48 48 VAL CB C 13 32.471 0.3 . 1 . . . . 291 VAL CB . 25648 1 194 . 1 1 48 48 VAL CG1 C 13 20.051 0.3 . 1 . . . . 291 VAL CG1 . 25648 1 195 . 1 1 48 48 VAL CG2 C 13 20.754 0.3 . 1 . . . . 291 VAL CG2 . 25648 1 196 . 1 1 48 48 VAL N N 15 119.882 0.3 . 1 . . . . 291 VAL N . 25648 1 197 . 1 1 50 50 GLN H H 1 8.219 0.020 . 1 . . . . 293 GLN H . 25648 1 198 . 1 1 50 50 GLN HA H 1 4.371 0.020 . 1 . . . . 293 GLN HA . 25648 1 199 . 1 1 50 50 GLN HB2 H 1 2.090 0.020 . 2 . . . . 293 GLN HB2 . 25648 1 200 . 1 1 50 50 GLN HB3 H 1 1.913 0.020 . 2 . . . . 293 GLN HB3 . 25648 1 201 . 1 1 50 50 GLN HG2 H 1 2.305 0.020 . 1 . . . . 293 GLN HG2 . 25648 1 202 . 1 1 50 50 GLN HG3 H 1 2.305 0.020 . 1 . . . . 293 GLN HG3 . 25648 1 203 . 1 1 50 50 GLN C C 13 175.295 0.3 . 1 . . . . 293 GLN C . 25648 1 204 . 1 1 50 50 GLN CA C 13 55.313 0.3 . 1 . . . . 293 GLN CA . 25648 1 205 . 1 1 50 50 GLN CB C 13 29.413 0.3 . 1 . . . . 293 GLN CB . 25648 1 206 . 1 1 50 50 GLN CG C 13 33.525 0.3 . 1 . . . . 293 GLN CG . 25648 1 207 . 1 1 50 50 GLN N N 15 120.858 0.3 . 1 . . . . 293 GLN N . 25648 1 208 . 1 1 51 51 THR H H 1 8.127 0.020 . 1 . . . . 294 THR H . 25648 1 209 . 1 1 51 51 THR HA H 1 4.534 0.020 . 1 . . . . 294 THR HA . 25648 1 210 . 1 1 51 51 THR HB H 1 4.097 0.020 . 1 . . . . 294 THR HB . 25648 1 211 . 1 1 51 51 THR HG21 H 1 1.214 0.020 . 1 . . . . 294 THR HG2 . 25648 1 212 . 1 1 51 51 THR HG22 H 1 1.214 0.020 . 1 . . . . 294 THR HG2 . 25648 1 213 . 1 1 51 51 THR HG23 H 1 1.214 0.020 . 1 . . . . 294 THR HG2 . 25648 1 214 . 1 1 51 51 THR C C 13 181.951 0.3 . 1 . . . . 294 THR C . 25648 1 215 . 1 1 51 51 THR CA C 13 59.620 0.3 . 1 . . . . 294 THR CA . 25648 1 216 . 1 1 51 51 THR CB C 13 69.456 0.3 . 1 . . . . 294 THR CB . 25648 1 217 . 1 1 51 51 THR CG2 C 13 21.134 0.3 . 1 . . . . 294 THR CG2 . 25648 1 218 . 1 1 51 51 THR N N 15 118.395 0.3 . 1 . . . . 294 THR N . 25648 1 219 . 1 1 54 54 PRO HA H 1 4.379 0.020 . 1 . . . . 297 PRO HA . 25648 1 220 . 1 1 54 54 PRO HB2 H 1 2.259 0.020 . 2 . . . . 297 PRO HB2 . 25648 1 221 . 1 1 54 54 PRO HB3 H 1 1.888 0.020 . 2 . . . . 297 PRO HB3 . 25648 1 222 . 1 1 54 54 PRO HG2 H 1 1.999 0.020 . 1 . . . . 297 PRO HG2 . 25648 1 223 . 1 1 54 54 PRO HG3 H 1 1.999 0.020 . 1 . . . . 297 PRO HG3 . 25648 1 224 . 1 1 54 54 PRO HD2 H 1 3.774 0.020 . 2 . . . . 297 PRO HD2 . 25648 1 225 . 1 1 54 54 PRO HD3 H 1 3.618 0.020 . 2 . . . . 297 PRO HD3 . 25648 1 226 . 1 1 54 54 PRO CA C 13 62.753 0.3 . 1 . . . . 297 PRO CA . 25648 1 227 . 1 1 54 54 PRO CB C 13 31.574 0.3 . 1 . . . . 297 PRO CB . 25648 1 228 . 1 1 54 54 PRO CG C 13 27.043 0.3 . 1 . . . . 297 PRO CG . 25648 1 229 . 1 1 54 54 PRO CD C 13 50.055 0.3 . 1 . . . . 297 PRO CD . 25648 1 230 . 1 1 55 55 GLU H H 1 8.445 0.020 . 1 . . . . 298 GLU H . 25648 1 231 . 1 1 55 55 GLU HA H 1 4.229 0.020 . 1 . . . . 298 GLU HA . 25648 1 232 . 1 1 55 55 GLU HB2 H 1 1.948 0.020 . 2 . . . . 298 GLU HB2 . 25648 1 233 . 1 1 55 55 GLU HB3 H 1 2.045 0.020 . 2 . . . . 298 GLU HB3 . 25648 1 234 . 1 1 55 55 GLU HG2 H 1 2.305 0.020 . 1 . . . . 298 GLU HG2 . 25648 1 235 . 1 1 55 55 GLU HG3 H 1 2.305 0.020 . 1 . . . . 298 GLU HG3 . 25648 1 236 . 1 1 55 55 GLU C C 13 176.759 0.3 . 1 . . . . 298 GLU C . 25648 1 237 . 1 1 55 55 GLU CA C 13 56.553 0.3 . 1 . . . . 298 GLU CA . 25648 1 238 . 1 1 55 55 GLU CB C 13 29.615 0.3 . 1 . . . . 298 GLU CB . 25648 1 239 . 1 1 55 55 GLU CG C 13 35.203 0.3 . 1 . . . . 298 GLU CG . 25648 1 240 . 1 1 55 55 GLU N N 15 120.550 0.3 . 1 . . . . 298 GLU N . 25648 1 241 . 1 1 56 56 GLY H H 1 8.256 0.020 . 1 . . . . 299 GLY H . 25648 1 242 . 1 1 56 56 GLY HA2 H 1 3.929 0.020 . 1 . . . . 299 GLY HA2 . 25648 1 243 . 1 1 56 56 GLY HA3 H 1 3.929 0.020 . 1 . . . . 299 GLY HA3 . 25648 1 244 . 1 1 56 56 GLY C C 13 173.761 0.3 . 1 . . . . 299 GLY C . 25648 1 245 . 1 1 56 56 GLY CA C 13 44.905 0.3 . 1 . . . . 299 GLY CA . 25648 1 246 . 1 1 56 56 GLY N N 15 109.534 0.3 . 1 . . . . 299 GLY N . 25648 1 247 . 1 1 57 57 GLU H H 1 8.126 0.020 . 1 . . . . 300 GLU H . 25648 1 248 . 1 1 57 57 GLU HA H 1 4.251 0.020 . 1 . . . . 300 GLU HA . 25648 1 249 . 1 1 57 57 GLU HB2 H 1 2.025 0.020 . 2 . . . . 300 GLU HB2 . 25648 1 250 . 1 1 57 57 GLU HB3 H 1 1.911 0.020 . 2 . . . . 300 GLU HB3 . 25648 1 251 . 1 1 57 57 GLU HG2 H 1 2.244 0.020 . 1 . . . . 300 GLU HG2 . 25648 1 252 . 1 1 57 57 GLU HG3 H 1 2.244 0.020 . 1 . . . . 300 GLU HG3 . 25648 1 253 . 1 1 57 57 GLU C C 13 176.056 0.3 . 1 . . . . 300 GLU C . 25648 1 254 . 1 1 57 57 GLU CA C 13 56.208 0.3 . 1 . . . . 300 GLU CA . 25648 1 255 . 1 1 57 57 GLU CB C 13 29.751 0.3 . 1 . . . . 300 GLU CB . 25648 1 256 . 1 1 57 57 GLU CG C 13 35.175 0.3 . 1 . . . . 300 GLU CG . 25648 1 257 . 1 1 57 57 GLU N N 15 120.654 0.3 . 1 . . . . 300 GLU N . 25648 1 258 . 1 1 58 58 LYS H H 1 8.201 0.020 . 1 . . . . 301 LYS H . 25648 1 259 . 1 1 58 58 LYS HA H 1 4.273 0.020 . 1 . . . . 301 LYS HA . 25648 1 260 . 1 1 58 58 LYS HB2 H 1 1.710 0.020 . 2 . . . . 301 LYS HB2 . 25648 1 261 . 1 1 58 58 LYS HB3 H 1 1.787 0.020 . 2 . . . . 301 LYS HB3 . 25648 1 262 . 1 1 58 58 LYS HG2 H 1 1.369 0.020 . 2 . . . . 301 LYS HG2 . 25648 1 263 . 1 1 58 58 LYS HG3 H 1 1.411 0.020 . 2 . . . . 301 LYS HG3 . 25648 1 264 . 1 1 58 58 LYS HD2 H 1 1.648 0.020 . 1 . . . . 301 LYS HD2 . 25648 1 265 . 1 1 58 58 LYS HD3 H 1 1.648 0.020 . 1 . . . . 301 LYS HD3 . 25648 1 266 . 1 1 58 58 LYS HE2 H 1 2.966 0.020 . 1 . . . . 301 LYS HE2 . 25648 1 267 . 1 1 58 58 LYS HE3 H 1 2.966 0.020 . 1 . . . . 301 LYS HE3 . 25648 1 268 . 1 1 58 58 LYS C C 13 176.035 0.3 . 1 . . . . 301 LYS C . 25648 1 269 . 1 1 58 58 LYS CA C 13 55.770 0.3 . 1 . . . . 301 LYS CA . 25648 1 270 . 1 1 58 58 LYS CB C 13 32.509 0.3 . 1 . . . . 301 LYS CB . 25648 1 271 . 1 1 58 58 LYS CG C 13 24.390 0.3 . 1 . . . . 301 LYS CG . 25648 1 272 . 1 1 58 58 LYS CD C 13 28.696 0.3 . 1 . . . . 301 LYS CD . 25648 1 273 . 1 1 58 58 LYS CE C 13 41.850 0.3 . 1 . . . . 301 LYS CE . 25648 1 274 . 1 1 58 58 LYS N N 15 122.237 0.3 . 1 . . . . 301 LYS N . 25648 1 275 . 1 1 59 59 LEU H H 1 8.087 0.020 . 1 . . . . 302 LEU H . 25648 1 276 . 1 1 59 59 LEU HA H 1 4.240 0.020 . 1 . . . . 302 LEU HA . 25648 1 277 . 1 1 59 59 LEU HB2 H 1 1.559 0.020 . 2 . . . . 302 LEU HB2 . 25648 1 278 . 1 1 59 59 LEU HB3 H 1 1.459 0.020 . 2 . . . . 302 LEU HB3 . 25648 1 279 . 1 1 59 59 LEU HG H 1 1.513 0.020 . 1 . . . . 302 LEU HG . 25648 1 280 . 1 1 59 59 LEU HD11 H 1 0.874 0.020 . 2 . . . . 302 LEU HD1 . 25648 1 281 . 1 1 59 59 LEU HD12 H 1 0.874 0.020 . 2 . . . . 302 LEU HD1 . 25648 1 282 . 1 1 59 59 LEU HD13 H 1 0.874 0.020 . 2 . . . . 302 LEU HD1 . 25648 1 283 . 1 1 59 59 LEU HD21 H 1 0.815 0.020 . 2 . . . . 302 LEU HD2 . 25648 1 284 . 1 1 59 59 LEU HD22 H 1 0.815 0.020 . 2 . . . . 302 LEU HD2 . 25648 1 285 . 1 1 59 59 LEU HD23 H 1 0.815 0.020 . 2 . . . . 302 LEU HD2 . 25648 1 286 . 1 1 59 59 LEU C C 13 176.785 0.3 . 1 . . . . 302 LEU C . 25648 1 287 . 1 1 59 59 LEU CA C 13 54.889 0.3 . 1 . . . . 302 LEU CA . 25648 1 288 . 1 1 59 59 LEU CB C 13 42.059 0.3 . 1 . . . . 302 LEU CB . 25648 1 289 . 1 1 59 59 LEU CG C 13 26.648 0.3 . 1 . . . . 302 LEU CG . 25648 1 290 . 1 1 59 59 LEU CD1 C 13 24.421 0.3 . 1 . . . . 302 LEU CD1 . 25648 1 291 . 1 1 59 59 LEU CD2 C 13 23.141 0.3 . 1 . . . . 302 LEU CD2 . 25648 1 292 . 1 1 59 59 LEU N N 15 122.847 0.3 . 1 . . . . 302 LEU N . 25648 1 293 . 1 1 60 60 HIS H H 1 8.316 0.020 . 1 . . . . 303 HIS H . 25648 1 294 . 1 1 60 60 HIS HA H 1 4.708 0.020 . 1 . . . . 303 HIS HA . 25648 1 295 . 1 1 60 60 HIS HB2 H 1 3.269 0.020 . 2 . . . . 303 HIS HB2 . 25648 1 296 . 1 1 60 60 HIS HB3 H 1 3.170 0.020 . 2 . . . . 303 HIS HB3 . 25648 1 297 . 1 1 60 60 HIS HD2 H 1 7.266 0.020 . 1 . . . . 303 HIS HD2 . 25648 1 298 . 1 1 60 60 HIS HE1 H 1 8.552 0.020 . 1 . . . . 303 HIS HE1 . 25648 1 299 . 1 1 60 60 HIS C C 13 174.044 0.3 . 1 . . . . 303 HIS C . 25648 1 300 . 1 1 60 60 HIS CA C 13 54.838 0.3 . 1 . . . . 303 HIS CA . 25648 1 301 . 1 1 60 60 HIS CB C 13 28.770 0.3 . 1 . . . . 303 HIS CB . 25648 1 302 . 1 1 60 60 HIS CD2 C 13 119.962 0.3 . 1 . . . . 303 HIS CD2 . 25648 1 303 . 1 1 60 60 HIS CE1 C 13 136.253 0.3 . 1 . . . . 303 HIS CE1 . 25648 1 304 . 1 1 60 60 HIS N N 15 119.367 0.3 . 1 . . . . 303 HIS N . 25648 1 305 . 1 1 61 61 SER H H 1 8.214 0.020 . 1 . . . . 304 SER H . 25648 1 306 . 1 1 61 61 SER HA H 1 4.436 0.020 . 1 . . . . 304 SER HA . 25648 1 307 . 1 1 61 61 SER HB2 H 1 3.827 0.020 . 1 . . . . 304 SER HB2 . 25648 1 308 . 1 1 61 61 SER HB3 H 1 3.827 0.020 . 1 . . . . 304 SER HB3 . 25648 1 309 . 1 1 61 61 SER C C 13 173.914 0.3 . 1 . . . . 304 SER C . 25648 1 310 . 1 1 61 61 SER CA C 13 57.905 0.3 . 1 . . . . 304 SER CA . 25648 1 311 . 1 1 61 61 SER CB C 13 63.652 0.3 . 1 . . . . 304 SER CB . 25648 1 312 . 1 1 61 61 SER N N 15 117.251 0.3 . 1 . . . . 304 SER N . 25648 1 313 . 1 1 62 62 ASP H H 1 8.412 0.020 . 1 . . . . 305 ASP H . 25648 1 314 . 1 1 62 62 ASP HA H 1 4.653 0.020 . 1 . . . . 305 ASP HA . 25648 1 315 . 1 1 62 62 ASP HB2 H 1 2.728 0.020 . 2 . . . . 305 ASP HB2 . 25648 1 316 . 1 1 62 62 ASP HB3 H 1 2.665 0.020 . 2 . . . . 305 ASP HB3 . 25648 1 317 . 1 1 62 62 ASP C C 13 175.828 0.3 . 1 . . . . 305 ASP C . 25648 1 318 . 1 1 62 62 ASP CA C 13 54.120 0.3 . 1 . . . . 305 ASP CA . 25648 1 319 . 1 1 62 62 ASP CB C 13 40.663 0.3 . 1 . . . . 305 ASP CB . 25648 1 320 . 1 1 62 62 ASP N N 15 122.714 0.3 . 1 . . . . 305 ASP N . 25648 1 321 . 1 1 63 63 SER H H 1 8.170 0.020 . 1 . . . . 306 SER H . 25648 1 322 . 1 1 63 63 SER HA H 1 4.425 0.020 . 1 . . . . 306 SER HA . 25648 1 323 . 1 1 63 63 SER HB2 H 1 3.870 0.020 . 1 . . . . 306 SER HB2 . 25648 1 324 . 1 1 63 63 SER HB3 H 1 3.870 0.020 . 1 . . . . 306 SER HB3 . 25648 1 325 . 1 1 63 63 SER C C 13 174.610 0.3 . 1 . . . . 306 SER C . 25648 1 326 . 1 1 63 63 SER CA C 13 58.329 0.3 . 1 . . . . 306 SER CA . 25648 1 327 . 1 1 63 63 SER CB C 13 63.652 0.3 . 1 . . . . 306 SER CB . 25648 1 328 . 1 1 63 63 SER N N 15 115.536 0.3 . 1 . . . . 306 SER N . 25648 1 329 . 1 1 64 64 GLY H H 1 8.302 0.020 . 1 . . . . 307 GLY H . 25648 1 330 . 1 1 64 64 GLY HA2 H 1 3.936 0.020 . 1 . . . . 307 GLY HA2 . 25648 1 331 . 1 1 64 64 GLY HA3 H 1 3.936 0.020 . 1 . . . . 307 GLY HA3 . 25648 1 332 . 1 1 64 64 GLY C C 13 172.805 0.3 . 1 . . . . 307 GLY C . 25648 1 333 . 1 1 64 64 GLY CA C 13 45.199 0.3 . 1 . . . . 307 GLY CA . 25648 1 334 . 1 1 64 64 GLY N N 15 111.167 0.3 . 1 . . . . 307 GLY N . 25648 1 335 . 1 1 65 65 ILE H H 1 7.424 0.020 . 1 . . . . 308 ILE H . 25648 1 336 . 1 1 65 65 ILE HA H 1 4.088 0.020 . 1 . . . . 308 ILE HA . 25648 1 337 . 1 1 65 65 ILE HB H 1 1.810 0.020 . 1 . . . . 308 ILE HB . 25648 1 338 . 1 1 65 65 ILE HG12 H 1 1.365 0.020 . 2 . . . . 308 ILE HG12 . 25648 1 339 . 1 1 65 65 ILE HG13 H 1 1.078 0.020 . 2 . . . . 308 ILE HG13 . 25648 1 340 . 1 1 65 65 ILE HG21 H 1 0.853 0.020 . 1 . . . . 308 ILE HG2 . 25648 1 341 . 1 1 65 65 ILE HG22 H 1 0.853 0.020 . 1 . . . . 308 ILE HG2 . 25648 1 342 . 1 1 65 65 ILE HG23 H 1 0.853 0.020 . 1 . . . . 308 ILE HG2 . 25648 1 343 . 1 1 65 65 ILE HD11 H 1 0.829 0.020 . 1 . . . . 308 ILE HD1 . 25648 1 344 . 1 1 65 65 ILE HD12 H 1 0.829 0.020 . 1 . . . . 308 ILE HD1 . 25648 1 345 . 1 1 65 65 ILE HD13 H 1 0.829 0.020 . 1 . . . . 308 ILE HD1 . 25648 1 346 . 1 1 65 65 ILE C C 13 180.374 0.3 . 1 . . . . 308 ILE C . 25648 1 347 . 1 1 65 65 ILE CA C 13 62.426 0.3 . 1 . . . . 308 ILE CA . 25648 1 348 . 1 1 65 65 ILE CB C 13 39.263 0.3 . 1 . . . . 308 ILE CB . 25648 1 349 . 1 1 65 65 ILE CG1 C 13 26.862 0.3 . 1 . . . . 308 ILE CG1 . 25648 1 350 . 1 1 65 65 ILE CG2 C 13 17.697 0.3 . 1 . . . . 308 ILE CG2 . 25648 1 351 . 1 1 65 65 ILE CD1 C 13 13.223 0.3 . 1 . . . . 308 ILE CD1 . 25648 1 352 . 1 1 65 65 ILE N N 15 123.672 0.3 . 1 . . . . 308 ILE N . 25648 1 stop_ save_