################################### # 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 25719 _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 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _Assigned_chem_shift_list.Chem_shift_15N_err 0.03 _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' 1 $sample_1 isotropic 25719 1 2 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 25719 1 3 '2D 1H-13C HSQC aromatic' 1 $sample_1 isotropic 25719 1 8 '3D (HCA)CO(CA)NH' 1 $sample_1 isotropic 25719 1 12 '3D HNCO' 1 $sample_1 isotropic 25719 1 17 '3D 1H-13C NOESY aliphatic' 1 $sample_1 isotropic 25719 1 18 '3D 1H-15N NOESY' 1 $sample_1 isotropic 25719 1 19 '3D 1H-13C NOESY aromatic' 1 $sample_1 isotropic 25719 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $Olivia . . 25719 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.389 0.001 . . . . . A 299 SER HA . 25719 1 2 . 1 1 1 1 SER HB2 H 1 3.902 0.001 . . . . . A 299 SER HB2 . 25719 1 3 . 1 1 1 1 SER HB3 H 1 3.902 0.001 . . . . . A 299 SER HB3 . 25719 1 4 . 1 1 1 1 SER H H 1 8.503 0.001 . . . . . A 299 SER H1 . 25719 1 5 . 1 1 1 1 SER CA C 13 58.588 0.01 . . . . . A 299 SER CA . 25719 1 6 . 1 1 1 1 SER CB C 13 63.851 0.01 . . . . . A 299 SER CB . 25719 1 7 . 1 1 1 1 SER N N 15 117.382 0.03 . . . . . A 299 SER N . 25719 1 8 . 1 1 2 2 GLU H H 1 8.518 0.001 . . . . . A 300 GLU H . 25719 1 9 . 1 1 2 2 GLU HA H 1 4.218 0.001 . . . . . A 300 GLU HA . 25719 1 10 . 1 1 2 2 GLU HB2 H 1 1.972 0.001 . . . . . A 300 GLU HB2 . 25719 1 11 . 1 1 2 2 GLU HB3 H 1 1.886 0.001 . . . . . A 300 GLU HB3 . 25719 1 12 . 1 1 2 2 GLU HG2 H 1 2.199 0.001 . . . . . A 300 GLU HG2 . 25719 1 13 . 1 1 2 2 GLU HG3 H 1 2.157 0.001 . . . . . A 300 GLU HG3 . 25719 1 14 . 1 1 2 2 GLU CA C 13 56.679 0.01 . . . . . A 300 GLU CA . 25719 1 15 . 1 1 2 2 GLU CB C 13 30.147 0.01 . . . . . A 300 GLU CB . 25719 1 16 . 1 1 2 2 GLU CG C 13 36.201 0.01 . . . . . A 300 GLU CG . 25719 1 17 . 1 1 2 2 GLU N N 15 122.933 0.03 . . . . . A 300 GLU N . 25719 1 18 . 1 1 3 3 HIS H H 1 8.291 0.001 . . . . . A 301 HIS H . 25719 1 19 . 1 1 3 3 HIS HA H 1 4.573 0.001 . . . . . A 301 HIS HA . 25719 1 20 . 1 1 3 3 HIS HB2 H 1 3.084 0.001 . . . . . A 301 HIS HB2 . 25719 1 21 . 1 1 3 3 HIS HB3 H 1 2.989 0.001 . . . . . A 301 HIS HB3 . 25719 1 22 . 1 1 3 3 HIS HD2 H 1 7.120 0.001 . . . . . A 301 HIS HD2 . 25719 1 23 . 1 1 3 3 HIS HE1 H 1 7.960 0.001 . . . . . A 301 HIS HE1 . 25719 1 24 . 1 1 3 3 HIS CA C 13 56.343 0.01 . . . . . A 301 HIS CA . 25719 1 25 . 1 1 3 3 HIS CB C 13 30.299 0.01 . . . . . A 301 HIS CB . 25719 1 26 . 1 1 3 3 HIS CD2 C 13 119.960 0.01 . . . . . A 301 HIS CD2 . 25719 1 27 . 1 1 3 3 HIS CE1 C 13 138.070 0.01 . . . . . A 301 HIS CE1 . 25719 1 28 . 1 1 3 3 HIS N N 15 120.364 0.03 . . . . . A 301 HIS N . 25719 1 29 . 1 1 4 4 ARG H H 1 8.187 0.001 . . . . . A 302 ARG H . 25719 1 30 . 1 1 4 4 ARG HA H 1 4.229 0.001 . . . . . A 302 ARG HA . 25719 1 31 . 1 1 4 4 ARG HB2 H 1 1.799 0.001 . . . . . A 302 ARG HB2 . 25719 1 32 . 1 1 4 4 ARG HB3 H 1 1.713 0.001 . . . . . A 302 ARG HB3 . 25719 1 33 . 1 1 4 4 ARG HG2 H 1 1.516 0.001 . . . . . A 302 ARG HG2 . 25719 1 34 . 1 1 4 4 ARG HG3 H 1 1.516 0.001 . . . . . A 302 ARG HG3 . 25719 1 35 . 1 1 4 4 ARG HD2 H 1 3.092 0.001 . . . . . A 302 ARG HD2 . 25719 1 36 . 1 1 4 4 ARG HD3 H 1 3.092 0.001 . . . . . A 302 ARG HD3 . 25719 1 37 . 1 1 4 4 ARG CA C 13 56.291 0.01 . . . . . A 302 ARG CA . 25719 1 38 . 1 1 4 4 ARG CB C 13 30.558 0.01 . . . . . A 302 ARG CB . 25719 1 39 . 1 1 4 4 ARG CG C 13 27.079 0.01 . . . . . A 302 ARG CG . 25719 1 40 . 1 1 4 4 ARG CD C 13 43.303 0.01 . . . . . A 302 ARG CD . 25719 1 41 . 1 1 4 4 ARG N N 15 121.120 0.03 . . . . . A 302 ARG N . 25719 1 42 . 1 1 5 5 LYS H H 1 8.288 0.001 . . . . . A 303 LYS H . 25719 1 43 . 1 1 5 5 LYS HA H 1 4.299 0.001 . . . . . A 303 LYS HA . 25719 1 44 . 1 1 5 5 LYS HB2 H 1 1.733 0.001 . . . . . A 303 LYS HB2 . 25719 1 45 . 1 1 5 5 LYS HB3 H 1 1.633 0.001 . . . . . A 303 LYS HB3 . 25719 1 46 . 1 1 5 5 LYS HG2 H 1 1.366 0.001 . . . . . A 303 LYS HG2 . 25719 1 47 . 1 1 5 5 LYS HG3 H 1 1.286 0.001 . . . . . A 303 LYS HG3 . 25719 1 48 . 1 1 5 5 LYS HD2 H 1 1.464 0.001 . . . . . A 303 LYS HD2 . 25719 1 49 . 1 1 5 5 LYS HD3 H 1 1.464 0.001 . . . . . A 303 LYS HD3 . 25719 1 50 . 1 1 5 5 LYS HE2 H 1 2.812 0.001 . . . . . A 303 LYS HE2 . 25719 1 51 . 1 1 5 5 LYS HE3 H 1 2.812 0.001 . . . . . A 303 LYS HE3 . 25719 1 52 . 1 1 5 5 LYS CA C 13 55.926 0.01 . . . . . A 303 LYS CA . 25719 1 53 . 1 1 5 5 LYS CB C 13 33.441 0.01 . . . . . A 303 LYS CB . 25719 1 54 . 1 1 5 5 LYS CG C 13 25.092 0.01 . . . . . A 303 LYS CG . 25719 1 55 . 1 1 5 5 LYS CD C 13 29.076 0.01 . . . . . A 303 LYS CD . 25719 1 56 . 1 1 5 5 LYS CE C 13 42.039 0.01 . . . . . A 303 LYS CE . 25719 1 57 . 1 1 5 5 LYS N N 15 121.485 0.03 . . . . . A 303 LYS N . 25719 1 58 . 1 1 6 6 GLN H H 1 8.469 0.001 . . . . . A 304 GLN H . 25719 1 59 . 1 1 6 6 GLN HA H 1 4.658 0.001 . . . . . A 304 GLN HA . 25719 1 60 . 1 1 6 6 GLN HB2 H 1 2.237 0.001 . . . . . A 304 GLN HB2 . 25719 1 61 . 1 1 6 6 GLN HB3 H 1 2.164 0.001 . . . . . A 304 GLN HB3 . 25719 1 62 . 1 1 6 6 GLN HG2 H 1 2.478 0.001 . . . . . A 304 GLN HG2 . 25719 1 63 . 1 1 6 6 GLN HG3 H 1 2.478 0.001 . . . . . A 304 GLN HG3 . 25719 1 64 . 1 1 6 6 GLN HE21 H 1 6.889 0.001 . . . . . A 304 GLN HE21 . 25719 1 65 . 1 1 6 6 GLN HE22 H 1 7.463 0.001 . . . . . A 304 GLN HE22 . 25719 1 66 . 1 1 6 6 GLN CA C 13 53.526 0.01 . . . . . A 304 GLN CA . 25719 1 67 . 1 1 6 6 GLN CB C 13 29.366 0.01 . . . . . A 304 GLN CB . 25719 1 68 . 1 1 6 6 GLN CG C 13 33.466 0.01 . . . . . A 304 GLN CG . 25719 1 69 . 1 1 6 6 GLN N N 15 122.683 0.03 . . . . . A 304 GLN N . 25719 1 70 . 1 1 6 6 GLN NE2 N 15 112.015 0.03 . . . . . A 304 GLN NE2 . 25719 1 71 . 1 1 7 7 PRO HA H 1 4.627 0.001 . . . . . A 305 PRO HA . 25719 1 72 . 1 1 7 7 PRO HB2 H 1 1.806 0.001 . . . . . A 305 PRO HB2 . 25719 1 73 . 1 1 7 7 PRO HB3 H 1 2.232 0.001 . . . . . A 305 PRO HB3 . 25719 1 74 . 1 1 7 7 PRO HG2 H 1 2.050 0.001 . . . . . A 305 PRO HG2 . 25719 1 75 . 1 1 7 7 PRO HG3 H 1 1.993 0.001 . . . . . A 305 PRO HG3 . 25719 1 76 . 1 1 7 7 PRO HD2 H 1 3.917 0.001 . . . . . A 305 PRO HD2 . 25719 1 77 . 1 1 7 7 PRO HD3 H 1 3.682 0.001 . . . . . A 305 PRO HD3 . 25719 1 78 . 1 1 7 7 PRO CA C 13 62.432 0.01 . . . . . A 305 PRO CA . 25719 1 79 . 1 1 7 7 PRO CB C 13 32.132 0.01 . . . . . A 305 PRO CB . 25719 1 80 . 1 1 7 7 PRO CG C 13 27.713 0.01 . . . . . A 305 PRO CG . 25719 1 81 . 1 1 7 7 PRO CD C 13 50.815 0.01 . . . . . A 305 PRO CD . 25719 1 82 . 1 1 8 8 CYS H H 1 8.035 0.001 . . . . . A 306 CYS H . 25719 1 83 . 1 1 8 8 CYS HA H 1 3.865 0.001 . . . . . A 306 CYS HA . 25719 1 84 . 1 1 8 8 CYS HB2 H 1 2.322 0.001 . . . . . A 306 CYS HB2 . 25719 1 85 . 1 1 8 8 CYS HB3 H 1 2.071 0.001 . . . . . A 306 CYS HB3 . 25719 1 86 . 1 1 8 8 CYS CA C 13 57.591 0.01 . . . . . A 306 CYS CA . 25719 1 87 . 1 1 8 8 CYS CB C 13 30.810 0.01 . . . . . A 306 CYS CB . 25719 1 88 . 1 1 8 8 CYS N N 15 125.542 0.03 . . . . . A 306 CYS N . 25719 1 89 . 1 1 9 9 PRO HA H 1 4.167 0.001 . . . . . A 307 PRO HA . 25719 1 90 . 1 1 9 9 PRO HB2 H 1 1.272 0.001 . . . . . A 307 PRO HB2 . 25719 1 91 . 1 1 9 9 PRO HB3 H 1 1.916 0.001 . . . . . A 307 PRO HB3 . 25719 1 92 . 1 1 9 9 PRO HG2 H 1 1.376 0.001 . . . . . A 307 PRO HG2 . 25719 1 93 . 1 1 9 9 PRO HG3 H 1 0.899 0.001 . . . . . A 307 PRO HG3 . 25719 1 94 . 1 1 9 9 PRO HD2 H 1 3.301 0.001 . . . . . A 307 PRO HD2 . 25719 1 95 . 1 1 9 9 PRO HD3 H 1 2.582 0.001 . . . . . A 307 PRO HD3 . 25719 1 96 . 1 1 9 9 PRO CA C 13 63.853 0.01 . . . . . A 307 PRO CA . 25719 1 97 . 1 1 9 9 PRO CB C 13 31.835 0.01 . . . . . A 307 PRO CB . 25719 1 98 . 1 1 9 9 PRO CG C 13 25.852 0.01 . . . . . A 307 PRO CG . 25719 1 99 . 1 1 9 9 PRO CD C 13 50.897 0.01 . . . . . A 307 PRO CD . 25719 1 100 . 1 1 10 10 TYR H H 1 8.455 0.001 . . . . . A 308 TYR H . 25719 1 101 . 1 1 10 10 TYR HA H 1 4.533 0.001 . . . . . A 308 TYR HA . 25719 1 102 . 1 1 10 10 TYR HB2 H 1 3.071 0.001 . . . . . A 308 TYR HB2 . 25719 1 103 . 1 1 10 10 TYR HB3 H 1 2.937 0.001 . . . . . A 308 TYR HB3 . 25719 1 104 . 1 1 10 10 TYR HD1 H 1 7.348 0.001 . . . . . A 308 TYR HD1 . 25719 1 105 . 1 1 10 10 TYR HD2 H 1 7.348 0.001 . . . . . A 308 TYR HD2 . 25719 1 106 . 1 1 10 10 TYR HE1 H 1 6.967 0.001 . . . . . A 308 TYR HE1 . 25719 1 107 . 1 1 10 10 TYR HE2 H 1 6.967 0.001 . . . . . A 308 TYR HE2 . 25719 1 108 . 1 1 10 10 TYR CA C 13 58.044 0.01 . . . . . A 308 TYR CA . 25719 1 109 . 1 1 10 10 TYR CB C 13 37.992 0.01 . . . . . A 308 TYR CB . 25719 1 110 . 1 1 10 10 TYR CD1 C 13 133.472 0.01 . . . . . A 308 TYR CD1 . 25719 1 111 . 1 1 10 10 TYR CD2 C 13 133.472 0.01 . . . . . A 308 TYR CD2 . 25719 1 112 . 1 1 10 10 TYR CE1 C 13 118.490 0.01 . . . . . A 308 TYR CE1 . 25719 1 113 . 1 1 10 10 TYR CE2 C 13 118.490 0.01 . . . . . A 308 TYR CE2 . 25719 1 114 . 1 1 10 10 TYR N N 15 119.626 0.03 . . . . . A 308 TYR N . 25719 1 115 . 1 1 11 11 GLY H H 1 7.605 0.001 . . . . . A 309 GLY H . 25719 1 116 . 1 1 11 11 GLY HA2 H 1 4.001 0.001 . . . . . A 309 GLY HA2 . 25719 1 117 . 1 1 11 11 GLY HA3 H 1 3.904 0.001 . . . . . A 309 GLY HA3 . 25719 1 118 . 1 1 11 11 GLY CA C 13 46.994 0.01 . . . . . A 309 GLY CA . 25719 1 119 . 1 1 11 11 GLY N N 15 108.997 0.03 . . . . . A 309 GLY N . 25719 1 120 . 1 1 12 12 LYS H H 1 9.043 0.001 . . . . . A 310 LYS H . 25719 1 121 . 1 1 12 12 LYS HA H 1 4.263 0.001 . . . . . A 310 LYS HA . 25719 1 122 . 1 1 12 12 LYS HB2 H 1 1.964 0.001 . . . . . A 310 LYS HB2 . 25719 1 123 . 1 1 12 12 LYS HB3 H 1 1.879 0.001 . . . . . A 310 LYS HB3 . 25719 1 124 . 1 1 12 12 LYS HG2 H 1 1.563 0.001 . . . . . A 310 LYS HG2 . 25719 1 125 . 1 1 12 12 LYS HG3 H 1 1.563 0.001 . . . . . A 310 LYS HG3 . 25719 1 126 . 1 1 12 12 LYS HD2 H 1 1.743 0.001 . . . . . A 310 LYS HD2 . 25719 1 127 . 1 1 12 12 LYS HD3 H 1 1.743 0.001 . . . . . A 310 LYS HD3 . 25719 1 128 . 1 1 12 12 LYS HE2 H 1 3.018 0.001 . . . . . A 310 LYS HE2 . 25719 1 129 . 1 1 12 12 LYS HE3 H 1 3.018 0.001 . . . . . A 310 LYS HE3 . 25719 1 130 . 1 1 12 12 LYS CA C 13 58.047 0.01 . . . . . A 310 LYS CA . 25719 1 131 . 1 1 12 12 LYS CB C 13 32.149 0.01 . . . . . A 310 LYS CB . 25719 1 132 . 1 1 12 12 LYS CG C 13 25.178 0.01 . . . . . A 310 LYS CG . 25719 1 133 . 1 1 12 12 LYS CD C 13 29.231 0.01 . . . . . A 310 LYS CD . 25719 1 134 . 1 1 12 12 LYS CE C 13 42.067 0.01 . . . . . A 310 LYS CE . 25719 1 135 . 1 1 12 12 LYS N N 15 125.235 0.03 . . . . . A 310 LYS N . 25719 1 136 . 1 1 13 13 LYS H H 1 7.940 0.001 . . . . . A 311 LYS H . 25719 1 137 . 1 1 13 13 LYS HA H 1 4.368 0.001 . . . . . A 311 LYS HA . 25719 1 138 . 1 1 13 13 LYS HB2 H 1 2.083 0.001 . . . . . A 311 LYS HB2 . 25719 1 139 . 1 1 13 13 LYS HB3 H 1 1.890 0.001 . . . . . A 311 LYS HB3 . 25719 1 140 . 1 1 13 13 LYS HG2 H 1 1.566 0.001 . . . . . A 311 LYS HG2 . 25719 1 141 . 1 1 13 13 LYS HG3 H 1 1.454 0.001 . . . . . A 311 LYS HG3 . 25719 1 142 . 1 1 13 13 LYS HD2 H 1 1.709 0.001 . . . . . A 311 LYS HD2 . 25719 1 143 . 1 1 13 13 LYS HD3 H 1 1.709 0.001 . . . . . A 311 LYS HD3 . 25719 1 144 . 1 1 13 13 LYS HE2 H 1 3.018 0.001 . . . . . A 311 LYS HE2 . 25719 1 145 . 1 1 13 13 LYS HE3 H 1 3.018 0.001 . . . . . A 311 LYS HE3 . 25719 1 146 . 1 1 13 13 LYS CA C 13 55.435 0.01 . . . . . A 311 LYS CA . 25719 1 147 . 1 1 13 13 LYS CB C 13 31.838 0.01 . . . . . A 311 LYS CB . 25719 1 148 . 1 1 13 13 LYS CG C 13 25.495 0.01 . . . . . A 311 LYS CG . 25719 1 149 . 1 1 13 13 LYS CD C 13 28.854 0.01 . . . . . A 311 LYS CD . 25719 1 150 . 1 1 13 13 LYS CE C 13 42.067 0.01 . . . . . A 311 LYS CE . 25719 1 151 . 1 1 13 13 LYS N N 15 116.882 0.03 . . . . . A 311 LYS N . 25719 1 152 . 1 1 14 14 CYS H H 1 7.433 0.001 . . . . . A 312 CYS H . 25719 1 153 . 1 1 14 14 CYS HA H 1 3.888 0.001 . . . . . A 312 CYS HA . 25719 1 154 . 1 1 14 14 CYS HB2 H 1 3.622 0.001 . . . . . A 312 CYS HB2 . 25719 1 155 . 1 1 14 14 CYS HB3 H 1 2.991 0.001 . . . . . A 312 CYS HB3 . 25719 1 156 . 1 1 14 14 CYS CA C 13 61.911 0.01 . . . . . A 312 CYS CA . 25719 1 157 . 1 1 14 14 CYS CB C 13 30.803 0.01 . . . . . A 312 CYS CB . 25719 1 158 . 1 1 14 14 CYS N N 15 123.045 0.03 . . . . . A 312 CYS N . 25719 1 159 . 1 1 15 15 THR H H 1 8.316 0.001 . . . . . A 313 THR H . 25719 1 160 . 1 1 15 15 THR HA H 1 4.405 0.001 . . . . . A 313 THR HA . 25719 1 161 . 1 1 15 15 THR HB H 1 4.315 0.001 . . . . . A 313 THR HB . 25719 1 162 . 1 1 15 15 THR HG21 H 1 1.093 0.001 . . . . . A 313 THR HG21 . 25719 1 163 . 1 1 15 15 THR HG22 H 1 1.093 0.001 . . . . . A 313 THR HG22 . 25719 1 164 . 1 1 15 15 THR HG23 H 1 1.093 0.001 . . . . . A 313 THR HG23 . 25719 1 165 . 1 1 15 15 THR CA C 13 61.848 0.01 . . . . . A 313 THR CA . 25719 1 166 . 1 1 15 15 THR CB C 13 69.207 0.01 . . . . . A 313 THR CB . 25719 1 167 . 1 1 15 15 THR CG2 C 13 21.273 0.01 . . . . . A 313 THR CG2 . 25719 1 168 . 1 1 15 15 THR N N 15 120.194 0.03 . . . . . A 313 THR N . 25719 1 169 . 1 1 16 16 TYR H H 1 8.728 0.001 . . . . . A 314 TYR H . 25719 1 170 . 1 1 16 16 TYR HA H 1 4.400 0.001 . . . . . A 314 TYR HA . 25719 1 171 . 1 1 16 16 TYR HB2 H 1 2.961 0.001 . . . . . A 314 TYR HB2 . 25719 1 172 . 1 1 16 16 TYR HB3 H 1 2.848 0.001 . . . . . A 314 TYR HB3 . 25719 1 173 . 1 1 16 16 TYR HD1 H 1 7.395 0.001 . . . . . A 314 TYR HD1 . 25719 1 174 . 1 1 16 16 TYR HD2 H 1 7.395 0.001 . . . . . A 314 TYR HD2 . 25719 1 175 . 1 1 16 16 TYR HE1 H 1 6.767 0.001 . . . . . A 314 TYR HE1 . 25719 1 176 . 1 1 16 16 TYR HE2 H 1 6.767 0.001 . . . . . A 314 TYR HE2 . 25719 1 177 . 1 1 16 16 TYR CA C 13 59.549 0.01 . . . . . A 314 TYR CA . 25719 1 178 . 1 1 16 16 TYR CB C 13 38.638 0.01 . . . . . A 314 TYR CB . 25719 1 179 . 1 1 16 16 TYR CD1 C 13 133.286 0.01 . . . . . A 314 TYR CD1 . 25719 1 180 . 1 1 16 16 TYR CD2 C 13 133.286 0.01 . . . . . A 314 TYR CD2 . 25719 1 181 . 1 1 16 16 TYR CE1 C 13 118.378 0.01 . . . . . A 314 TYR CE1 . 25719 1 182 . 1 1 16 16 TYR CE2 C 13 118.378 0.01 . . . . . A 314 TYR CE2 . 25719 1 183 . 1 1 16 16 TYR N N 15 122.995 0.03 . . . . . A 314 TYR N . 25719 1 184 . 1 1 17 17 GLY H H 1 8.264 0.001 . . . . . A 315 GLY H . 25719 1 185 . 1 1 17 17 GLY HA2 H 1 3.978 0.001 . . . . . A 315 GLY HA2 . 25719 1 186 . 1 1 17 17 GLY HA3 H 1 3.678 0.001 . . . . . A 315 GLY HA3 . 25719 1 187 . 1 1 17 17 GLY CA C 13 46.248 0.01 . . . . . A 315 GLY CA . 25719 1 188 . 1 1 17 17 GLY N N 15 110.767 0.03 . . . . . A 315 GLY N . 25719 1 189 . 1 1 18 18 ILE H H 1 8.709 0.001 . . . . . A 316 ILE H . 25719 1 190 . 1 1 18 18 ILE HA H 1 4.150 0.001 . . . . . A 316 ILE HA . 25719 1 191 . 1 1 18 18 ILE HB H 1 2.047 0.001 . . . . . A 316 ILE HB . 25719 1 192 . 1 1 18 18 ILE HG12 H 1 1.389 0.001 . . . . . A 316 ILE HG12 . 25719 1 193 . 1 1 18 18 ILE HG13 H 1 1.389 0.001 . . . . . A 316 ILE HG13 . 25719 1 194 . 1 1 18 18 ILE HG21 H 1 1.002 0.001 . . . . . A 316 ILE HG21 . 25719 1 195 . 1 1 18 18 ILE HG22 H 1 1.002 0.001 . . . . . A 316 ILE HG22 . 25719 1 196 . 1 1 18 18 ILE HG23 H 1 1.002 0.001 . . . . . A 316 ILE HG23 . 25719 1 197 . 1 1 18 18 ILE HD11 H 1 0.921 0.001 . . . . . A 316 ILE HD11 . 25719 1 198 . 1 1 18 18 ILE HD12 H 1 0.921 0.001 . . . . . A 316 ILE HD12 . 25719 1 199 . 1 1 18 18 ILE HD13 H 1 0.921 0.001 . . . . . A 316 ILE HD13 . 25719 1 200 . 1 1 18 18 ILE CA C 13 62.797 0.01 . . . . . A 316 ILE CA . 25719 1 201 . 1 1 18 18 ILE CB C 13 38.240 0.01 . . . . . A 316 ILE CB . 25719 1 202 . 1 1 18 18 ILE CG1 C 13 27.398 0.01 . . . . . A 316 ILE CG1 . 25719 1 203 . 1 1 18 18 ILE CG2 C 13 17.947 0.01 . . . . . A 316 ILE CG2 . 25719 1 204 . 1 1 18 18 ILE CD1 C 13 14.090 0.01 . . . . . A 316 ILE CD1 . 25719 1 205 . 1 1 18 18 ILE N N 15 123.119 0.03 . . . . . A 316 ILE N . 25719 1 206 . 1 1 19 19 LYS H H 1 7.749 0.001 . . . . . A 317 LYS H . 25719 1 207 . 1 1 19 19 LYS HA H 1 4.310 0.001 . . . . . A 317 LYS HA . 25719 1 208 . 1 1 19 19 LYS HB2 H 1 2.040 0.001 . . . . . A 317 LYS HB2 . 25719 1 209 . 1 1 19 19 LYS HB3 H 1 2.040 0.001 . . . . . A 317 LYS HB3 . 25719 1 210 . 1 1 19 19 LYS HG2 H 1 1.543 0.001 . . . . . A 317 LYS HG2 . 25719 1 211 . 1 1 19 19 LYS HG3 H 1 1.434 0.001 . . . . . A 317 LYS HG3 . 25719 1 212 . 1 1 19 19 LYS HD2 H 1 1.747 0.001 . . . . . A 317 LYS HD2 . 25719 1 213 . 1 1 19 19 LYS HD3 H 1 1.747 0.001 . . . . . A 317 LYS HD3 . 25719 1 214 . 1 1 19 19 LYS HE2 H 1 3.018 0.001 . . . . . A 317 LYS HE2 . 25719 1 215 . 1 1 19 19 LYS HE3 H 1 3.018 0.001 . . . . . A 317 LYS HE3 . 25719 1 216 . 1 1 19 19 LYS CA C 13 55.778 0.01 . . . . . A 317 LYS CA . 25719 1 217 . 1 1 19 19 LYS CB C 13 32.050 0.01 . . . . . A 317 LYS CB . 25719 1 218 . 1 1 19 19 LYS CG C 13 25.283 0.01 . . . . . A 317 LYS CG . 25719 1 219 . 1 1 19 19 LYS CD C 13 28.854 0.01 . . . . . A 317 LYS CD . 25719 1 220 . 1 1 19 19 LYS CE C 13 42.067 0.01 . . . . . A 317 LYS CE . 25719 1 221 . 1 1 19 19 LYS N N 15 118.582 0.03 . . . . . A 317 LYS N . 25719 1 222 . 1 1 20 20 CYS H H 1 7.561 0.001 . . . . . A 318 CYS H . 25719 1 223 . 1 1 20 20 CYS HA H 1 3.939 0.001 . . . . . A 318 CYS HA . 25719 1 224 . 1 1 20 20 CYS HB2 H 1 3.123 0.001 . . . . . A 318 CYS HB2 . 25719 1 225 . 1 1 20 20 CYS HB3 H 1 2.980 0.001 . . . . . A 318 CYS HB3 . 25719 1 226 . 1 1 20 20 CYS CA C 13 61.962 0.01 . . . . . A 318 CYS CA . 25719 1 227 . 1 1 20 20 CYS CB C 13 30.054 0.01 . . . . . A 318 CYS CB . 25719 1 228 . 1 1 20 20 CYS N N 15 123.461 0.03 . . . . . A 318 CYS N . 25719 1 229 . 1 1 21 21 ARG H H 1 8.625 0.001 . . . . . A 319 ARG H . 25719 1 230 . 1 1 21 21 ARG HA H 1 4.298 0.001 . . . . . A 319 ARG HA . 25719 1 231 . 1 1 21 21 ARG HB2 H 1 1.649 0.001 . . . . . A 319 ARG HB2 . 25719 1 232 . 1 1 21 21 ARG HB3 H 1 1.446 0.001 . . . . . A 319 ARG HB3 . 25719 1 233 . 1 1 21 21 ARG HG2 H 1 1.410 0.001 . . . . . A 319 ARG HG2 . 25719 1 234 . 1 1 21 21 ARG HG3 H 1 1.121 0.001 . . . . . A 319 ARG HG3 . 25719 1 235 . 1 1 21 21 ARG HD2 H 1 2.988 0.001 . . . . . A 319 ARG HD2 . 25719 1 236 . 1 1 21 21 ARG HD3 H 1 2.988 0.001 . . . . . A 319 ARG HD3 . 25719 1 237 . 1 1 21 21 ARG CA C 13 56.586 0.01 . . . . . A 319 ARG CA . 25719 1 238 . 1 1 21 21 ARG CB C 13 30.015 0.01 . . . . . A 319 ARG CB . 25719 1 239 . 1 1 21 21 ARG CG C 13 26.518 0.01 . . . . . A 319 ARG CG . 25719 1 240 . 1 1 21 21 ARG CD C 13 43.237 0.01 . . . . . A 319 ARG CD . 25719 1 241 . 1 1 21 21 ARG N N 15 127.758 0.03 . . . . . A 319 ARG N . 25719 1 242 . 1 1 22 22 PHE H H 1 9.146 0.001 . . . . . A 320 PHE H . 25719 1 243 . 1 1 22 22 PHE HA H 1 4.882 0.001 . . . . . A 320 PHE HA . 25719 1 244 . 1 1 22 22 PHE HB2 H 1 3.345 0.001 . . . . . A 320 PHE HB2 . 25719 1 245 . 1 1 22 22 PHE HB3 H 1 3.056 0.001 . . . . . A 320 PHE HB3 . 25719 1 246 . 1 1 22 22 PHE HD1 H 1 7.556 0.001 . . . . . A 320 PHE HD1 . 25719 1 247 . 1 1 22 22 PHE HD2 H 1 7.556 0.001 . . . . . A 320 PHE HD2 . 25719 1 248 . 1 1 22 22 PHE HE1 H 1 7.326 0.001 . . . . . A 320 PHE HE1 . 25719 1 249 . 1 1 22 22 PHE HE2 H 1 7.326 0.001 . . . . . A 320 PHE HE2 . 25719 1 250 . 1 1 22 22 PHE HZ H 1 7.267 0.001 . . . . . A 320 PHE HZ . 25719 1 251 . 1 1 22 22 PHE CA C 13 57.685 0.01 . . . . . A 320 PHE CA . 25719 1 252 . 1 1 22 22 PHE CB C 13 40.019 0.01 . . . . . A 320 PHE CB . 25719 1 253 . 1 1 22 22 PHE CD1 C 13 132.865 0.01 . . . . . A 320 PHE CD1 . 25719 1 254 . 1 1 22 22 PHE CD2 C 13 132.865 0.01 . . . . . A 320 PHE CD2 . 25719 1 255 . 1 1 22 22 PHE CE1 C 13 130.950 0.01 . . . . . A 320 PHE CE1 . 25719 1 256 . 1 1 22 22 PHE CE2 C 13 130.950 0.01 . . . . . A 320 PHE CE2 . 25719 1 257 . 1 1 22 22 PHE CZ C 13 129.763 0.01 . . . . . A 320 PHE CZ . 25719 1 258 . 1 1 22 22 PHE N N 15 122.663 0.03 . . . . . A 320 PHE N . 25719 1 259 . 1 1 23 23 PHE H H 1 8.634 0.001 . . . . . A 321 PHE H . 25719 1 260 . 1 1 23 23 PHE HA H 1 4.712 0.001 . . . . . A 321 PHE HA . 25719 1 261 . 1 1 23 23 PHE HB2 H 1 3.040 0.001 . . . . . A 321 PHE HB2 . 25719 1 262 . 1 1 23 23 PHE HB3 H 1 2.581 0.001 . . . . . A 321 PHE HB3 . 25719 1 263 . 1 1 23 23 PHE HD1 H 1 7.132 0.001 . . . . . A 321 PHE HD1 . 25719 1 264 . 1 1 23 23 PHE HD2 H 1 7.132 0.001 . . . . . A 321 PHE HD2 . 25719 1 265 . 1 1 23 23 PHE HE1 H 1 7.364 0.001 . . . . . A 321 PHE HE1 . 25719 1 266 . 1 1 23 23 PHE HE2 H 1 7.364 0.001 . . . . . A 321 PHE HE2 . 25719 1 267 . 1 1 23 23 PHE HZ H 1 7.360 0.001 . . . . . A 321 PHE HZ . 25719 1 268 . 1 1 23 23 PHE CA C 13 57.782 0.01 . . . . . A 321 PHE CA . 25719 1 269 . 1 1 23 23 PHE CB C 13 40.304 0.01 . . . . . A 321 PHE CB . 25719 1 270 . 1 1 23 23 PHE CD1 C 13 131.530 0.01 . . . . . A 321 PHE CD1 . 25719 1 271 . 1 1 23 23 PHE CD2 C 13 131.530 0.01 . . . . . A 321 PHE CD2 . 25719 1 272 . 1 1 23 23 PHE CE1 C 13 131.593 0.01 . . . . . A 321 PHE CE1 . 25719 1 273 . 1 1 23 23 PHE CE2 C 13 131.593 0.01 . . . . . A 321 PHE CE2 . 25719 1 274 . 1 1 23 23 PHE CZ C 13 130.134 0.01 . . . . . A 321 PHE CZ . 25719 1 275 . 1 1 23 23 PHE N N 15 118.897 0.03 . . . . . A 321 PHE N . 25719 1 276 . 1 1 24 24 HIS H H 1 8.353 0.001 . . . . . A 322 HIS H . 25719 1 277 . 1 1 24 24 HIS HA H 1 4.676 0.001 . . . . . A 322 HIS HA . 25719 1 278 . 1 1 24 24 HIS HB2 H 1 2.917 0.001 . . . . . A 322 HIS HB2 . 25719 1 279 . 1 1 24 24 HIS HB3 H 1 2.817 0.001 . . . . . A 322 HIS HB3 . 25719 1 280 . 1 1 24 24 HIS HD2 H 1 7.000 0.001 . . . . . A 322 HIS HD2 . 25719 1 281 . 1 1 24 24 HIS HE1 H 1 8.145 0.001 . . . . . A 322 HIS HE1 . 25719 1 282 . 1 1 24 24 HIS CA C 13 53.685 0.01 . . . . . A 322 HIS CA . 25719 1 283 . 1 1 24 24 HIS CB C 13 30.210 0.01 . . . . . A 322 HIS CB . 25719 1 284 . 1 1 24 24 HIS CD2 C 13 126.476 0.01 . . . . . A 322 HIS CD2 . 25719 1 285 . 1 1 24 24 HIS CE1 C 13 140.073 0.01 . . . . . A 322 HIS CE1 . 25719 1 286 . 1 1 24 24 HIS N N 15 128.020 0.03 . . . . . A 322 HIS N . 25719 1 287 . 1 1 25 25 PRO HA H 1 4.053 0.001 . . . . . A 323 PRO HA . 25719 1 288 . 1 1 25 25 PRO HB2 H 1 1.932 0.001 . . . . . A 323 PRO HB2 . 25719 1 289 . 1 1 25 25 PRO HB3 H 1 2.311 0.001 . . . . . A 323 PRO HB3 . 25719 1 290 . 1 1 25 25 PRO HG2 H 1 1.998 0.001 . . . . . A 323 PRO HG2 . 25719 1 291 . 1 1 25 25 PRO HG3 H 1 1.922 0.001 . . . . . A 323 PRO HG3 . 25719 1 292 . 1 1 25 25 PRO HD2 H 1 3.730 0.001 . . . . . A 323 PRO HD2 . 25719 1 293 . 1 1 25 25 PRO HD3 H 1 3.112 0.001 . . . . . A 323 PRO HD3 . 25719 1 294 . 1 1 25 25 PRO CA C 13 63.365 0.01 . . . . . A 323 PRO CA . 25719 1 295 . 1 1 25 25 PRO CB C 13 31.931 0.01 . . . . . A 323 PRO CB . 25719 1 296 . 1 1 25 25 PRO CG C 13 26.852 0.01 . . . . . A 323 PRO CG . 25719 1 297 . 1 1 25 25 PRO CD C 13 50.740 0.01 . . . . . A 323 PRO CD . 25719 1 298 . 1 1 26 26 GLU H H 1 9.277 0.001 . . . . . A 324 GLU H . 25719 1 299 . 1 1 26 26 GLU HA H 1 4.262 0.001 . . . . . A 324 GLU HA . 25719 1 300 . 1 1 26 26 GLU HB2 H 1 2.028 0.001 . . . . . A 324 GLU HB2 . 25719 1 301 . 1 1 26 26 GLU HB3 H 1 2.028 0.001 . . . . . A 324 GLU HB3 . 25719 1 302 . 1 1 26 26 GLU HG2 H 1 2.375 0.001 . . . . . A 324 GLU HG2 . 25719 1 303 . 1 1 26 26 GLU HG3 H 1 2.202 0.001 . . . . . A 324 GLU HG3 . 25719 1 304 . 1 1 26 26 GLU CA C 13 56.571 0.01 . . . . . A 324 GLU CA . 25719 1 305 . 1 1 26 26 GLU CB C 13 29.255 0.01 . . . . . A 324 GLU CB . 25719 1 306 . 1 1 26 26 GLU CG C 13 35.997 0.01 . . . . . A 324 GLU CG . 25719 1 307 . 1 1 26 26 GLU N N 15 119.489 0.03 . . . . . A 324 GLU N . 25719 1 308 . 1 1 27 27 ARG H H 1 7.958 0.001 . . . . . A 325 ARG H . 25719 1 309 . 1 1 27 27 ARG HA H 1 4.675 0.001 . . . . . A 325 ARG HA . 25719 1 310 . 1 1 27 27 ARG HB2 H 1 1.857 0.001 . . . . . A 325 ARG HB2 . 25719 1 311 . 1 1 27 27 ARG HB3 H 1 1.749 0.001 . . . . . A 325 ARG HB3 . 25719 1 312 . 1 1 27 27 ARG HG2 H 1 1.695 0.001 . . . . . A 325 ARG HG2 . 25719 1 313 . 1 1 27 27 ARG HG3 H 1 1.641 0.001 . . . . . A 325 ARG HG3 . 25719 1 314 . 1 1 27 27 ARG HD2 H 1 3.220 0.001 . . . . . A 325 ARG HD2 . 25719 1 315 . 1 1 27 27 ARG HD3 H 1 3.220 0.001 . . . . . A 325 ARG HD3 . 25719 1 316 . 1 1 27 27 ARG CA C 13 53.943 0.01 . . . . . A 325 ARG CA . 25719 1 317 . 1 1 27 27 ARG CB C 13 30.458 0.01 . . . . . A 325 ARG CB . 25719 1 318 . 1 1 27 27 ARG CG C 13 26.726 0.01 . . . . . A 325 ARG CG . 25719 1 319 . 1 1 27 27 ARG CD C 13 43.524 0.01 . . . . . A 325 ARG CD . 25719 1 320 . 1 1 27 27 ARG N N 15 123.290 0.03 . . . . . A 325 ARG N . 25719 1 321 . 1 1 28 28 PRO HA H 1 4.493 0.001 . . . . . A 326 PRO HA . 25719 1 322 . 1 1 28 28 PRO HB2 H 1 1.917 0.001 . . . . . A 326 PRO HB2 . 25719 1 323 . 1 1 28 28 PRO HB3 H 1 2.330 0.001 . . . . . A 326 PRO HB3 . 25719 1 324 . 1 1 28 28 PRO HG2 H 1 2.017 0.001 . . . . . A 326 PRO HG2 . 25719 1 325 . 1 1 28 28 PRO HG3 H 1 2.017 0.001 . . . . . A 326 PRO HG3 . 25719 1 326 . 1 1 28 28 PRO HD2 H 1 3.812 0.001 . . . . . A 326 PRO HD2 . 25719 1 327 . 1 1 28 28 PRO HD3 H 1 3.642 0.001 . . . . . A 326 PRO HD3 . 25719 1 328 . 1 1 28 28 PRO CA C 13 63.231 0.01 . . . . . A 326 PRO CA . 25719 1 329 . 1 1 28 28 PRO CB C 13 32.195 0.01 . . . . . A 326 PRO CB . 25719 1 330 . 1 1 28 28 PRO CG C 13 27.438 0.01 . . . . . A 326 PRO CG . 25719 1 331 . 1 1 28 28 PRO CD C 13 50.666 0.01 . . . . . A 326 PRO CD . 25719 1 332 . 1 1 29 29 SER H H 1 8.560 0.001 . . . . . A 327 SER H . 25719 1 333 . 1 1 29 29 SER HA H 1 4.454 0.001 . . . . . A 327 SER HA . 25719 1 334 . 1 1 29 29 SER HB2 H 1 3.921 0.001 . . . . . A 327 SER HB2 . 25719 1 335 . 1 1 29 29 SER HB3 H 1 3.921 0.001 . . . . . A 327 SER HB3 . 25719 1 336 . 1 1 29 29 SER CA C 13 58.346 0.01 . . . . . A 327 SER CA . 25719 1 337 . 1 1 29 29 SER CB C 13 64.056 0.01 . . . . . A 327 SER CB . 25719 1 338 . 1 1 29 29 SER N N 15 117.096 0.03 . . . . . A 327 SER N . 25719 1 stop_ save_