################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52647 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52647 1 2 '2D 1H-13C HSQC' . . . 52647 1 3 '2D 1H-15N HSQC BEST TROSY' . . . 52647 1 4 '3D HNCO BEST TROSY' . . . 52647 1 5 '3D HNCA BEST TROSY' . . . 52647 1 6 '3D CBCA(CO) BEST TROSYNH' . . . 52647 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52647 1 2 $software_2 . . 52647 1 3 $software_3 . . 52647 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 21 21 MET C C 13 175.731 0.400 . 1 . . . . . 1 MET C . 52647 1 2 . 1 . 1 21 21 MET CA C 13 55.618 0.400 . 1 . . . . . 1 MET CA . 52647 1 3 . 1 . 1 21 21 MET CB C 13 32.873 0.400 . 1 . . . . . 1 MET CB . 52647 1 4 . 1 . 1 21 21 MET CG C 13 29.268 0.400 . 1 . . . . . 1 MET CG . 52647 1 5 . 1 . 1 22 22 SER H H 1 8.409 0.020 . 1 . . . . . 2 SER H . 52647 1 6 . 1 . 1 22 22 SER C C 13 174.242 0.400 . 1 . . . . . 2 SER C . 52647 1 7 . 1 . 1 22 22 SER CA C 13 58.008 0.400 . 1 . . . . . 2 SER CA . 52647 1 8 . 1 . 1 22 22 SER CB C 13 63.881 0.400 . 1 . . . . . 2 SER CB . 52647 1 9 . 1 . 1 22 22 SER N N 15 117.880 0.400 . 1 . . . . . 2 SER N . 52647 1 10 . 1 . 1 23 23 SER H H 1 8.348 0.020 . 1 . . . . . 3 SER H . 52647 1 11 . 1 . 1 23 23 SER HA H 1 4.833 0.020 . 1 . . . . . 3 SER HA . 52647 1 12 . 1 . 1 23 23 SER C C 13 173.814 0.400 . 1 . . . . . 3 SER C . 52647 1 13 . 1 . 1 23 23 SER CA C 13 58.299 0.400 . 1 . . . . . 3 SER CA . 52647 1 14 . 1 . 1 23 23 SER N N 15 117.880 0.400 . 1 . . . . . 3 SER N . 52647 1 15 . 1 . 1 24 24 SER H H 1 8.349 0.020 . 1 . . . . . 4 SER H . 52647 1 16 . 1 . 1 24 24 SER CA C 13 55.464 0.400 . 1 . . . . . 4 SER CA . 52647 1 17 . 1 . 1 24 24 SER N N 15 117.994 0.400 . 1 . . . . . 4 SER N . 52647 1 18 . 1 . 1 25 25 PRO C C 13 177.141 0.400 . 1 . . . . . 5 PRO C . 52647 1 19 . 1 . 1 25 25 PRO CA C 13 64.657 0.400 . 1 . . . . . 5 PRO CA . 52647 1 20 . 1 . 1 25 25 PRO CB C 13 30.555 0.400 . 1 . . . . . 5 PRO CB . 52647 1 21 . 1 . 1 26 26 CYS H H 1 7.207 0.020 . 1 . . . . . 6 CYS H . 52647 1 22 . 1 . 1 26 26 CYS HA H 1 3.046 0.020 . 1 . . . . . 6 CYS HA . 52647 1 23 . 1 . 1 26 26 CYS C C 13 177.863 0.400 . 1 . . . . . 6 CYS C . 52647 1 24 . 1 . 1 26 26 CYS CA C 13 61.749 0.400 . 1 . . . . . 6 CYS CA . 52647 1 25 . 1 . 1 26 26 CYS CB C 13 29.388 0.400 . 1 . . . . . 6 CYS CB . 52647 1 26 . 1 . 1 26 26 CYS N N 15 115.129 0.400 . 1 . . . . . 6 CYS N . 52647 1 27 . 1 . 1 27 27 ASP H H 1 7.656 0.020 . 1 . . . . . 7 ASP H . 52647 1 28 . 1 . 1 27 27 ASP HA H 1 4.336 0.020 . 1 . . . . . 7 ASP HA . 52647 1 29 . 1 . 1 27 27 ASP C C 13 177.620 0.400 . 1 . . . . . 7 ASP C . 52647 1 30 . 1 . 1 27 27 ASP CA C 13 56.408 0.400 . 1 . . . . . 7 ASP CA . 52647 1 31 . 1 . 1 27 27 ASP CB C 13 40.371 0.400 . 1 . . . . . 7 ASP CB . 52647 1 32 . 1 . 1 27 27 ASP N N 15 116.626 0.400 . 1 . . . . . 7 ASP N . 52647 1 33 . 1 . 1 28 28 GLN H H 1 7.659 0.020 . 1 . . . . . 8 GLN H . 52647 1 34 . 1 . 1 28 28 GLN C C 13 174.630 0.400 . 1 . . . . . 8 GLN C . 52647 1 35 . 1 . 1 28 28 GLN CA C 13 56.012 0.400 . 1 . . . . . 8 GLN CA . 52647 1 36 . 1 . 1 28 28 GLN CB C 13 29.292 0.400 . 1 . . . . . 8 GLN CB . 52647 1 37 . 1 . 1 28 28 GLN N N 15 117.595 0.400 . 1 . . . . . 8 GLN N . 52647 1 38 . 1 . 1 29 29 LEU H H 1 7.261 0.020 . 1 . . . . . 9 LEU H . 52647 1 39 . 1 . 1 29 29 LEU C C 13 177.796 0.400 . 1 . . . . . 9 LEU C . 52647 1 40 . 1 . 1 29 29 LEU CA C 13 59.084 0.400 . 1 . . . . . 9 LEU CA . 52647 1 41 . 1 . 1 29 29 LEU N N 15 120.618 0.400 . 1 . . . . . 9 LEU N . 52647 1 42 . 1 . 1 30 30 GLN H H 1 8.443 0.020 . 1 . . . . . 10 GLN H . 52647 1 43 . 1 . 1 30 30 GLN C C 13 177.634 0.400 . 1 . . . . . 10 GLN C . 52647 1 44 . 1 . 1 30 30 GLN CA C 13 59.388 0.400 . 1 . . . . . 10 GLN CA . 52647 1 45 . 1 . 1 30 30 GLN CB C 13 27.750 0.400 . 1 . . . . . 10 GLN CB . 52647 1 46 . 1 . 1 30 30 GLN CG C 13 31.122 0.400 . 1 . . . . . 10 GLN CG . 52647 1 47 . 1 . 1 30 30 GLN N N 15 117.994 0.400 . 1 . . . . . 10 GLN N . 52647 1 48 . 1 . 1 31 31 SER H H 1 8.038 0.020 . 1 . . . . . 11 SER H . 52647 1 49 . 1 . 1 31 31 SER HA H 1 4.322 0.020 . 1 . . . . . 11 SER HA . 52647 1 50 . 1 . 1 31 31 SER C C 13 176.614 0.400 . 1 . . . . . 11 SER C . 52647 1 51 . 1 . 1 31 31 SER CA C 13 61.756 0.400 . 1 . . . . . 11 SER CA . 52647 1 52 . 1 . 1 31 31 SER CB C 13 63.108 0.400 . 1 . . . . . 11 SER CB . 52647 1 53 . 1 . 1 31 31 SER N N 15 114.060 0.400 . 1 . . . . . 11 SER N . 52647 1 54 . 1 . 1 32 32 PHE H H 1 8.084 0.020 . 1 . . . . . 12 PHE H . 52647 1 55 . 1 . 1 32 32 PHE C C 13 178.543 0.400 . 1 . . . . . 12 PHE C . 52647 1 56 . 1 . 1 32 32 PHE CA C 13 61.945 0.400 . 1 . . . . . 12 PHE CA . 52647 1 57 . 1 . 1 32 32 PHE CB C 13 39.158 0.400 . 1 . . . . . 12 PHE CB . 52647 1 58 . 1 . 1 32 32 PHE N N 15 122.671 0.400 . 1 . . . . . 12 PHE N . 52647 1 59 . 1 . 1 33 33 ALA H H 1 8.767 0.020 . 1 . . . . . 13 ALA H . 52647 1 60 . 1 . 1 33 33 ALA CA C 13 55.216 0.400 . 1 . . . . . 13 ALA CA . 52647 1 61 . 1 . 1 33 33 ALA CB C 13 18.211 0.400 . 1 . . . . . 13 ALA CB . 52647 1 62 . 1 . 1 33 33 ALA N N 15 123.298 0.400 . 1 . . . . . 13 ALA N . 52647 1 63 . 1 . 1 34 34 ASP H H 1 8.036 0.020 . 1 . . . . . 14 ASP H . 52647 1 64 . 1 . 1 34 34 ASP C C 13 177.308 0.400 . 1 . . . . . 14 ASP C . 52647 1 65 . 1 . 1 34 34 ASP CA C 13 54.898 0.400 . 1 . . . . . 14 ASP CA . 52647 1 66 . 1 . 1 34 34 ASP CB C 13 40.843 0.400 . 1 . . . . . 14 ASP CB . 52647 1 67 . 1 . 1 34 34 ASP N N 15 113.891 0.400 . 1 . . . . . 14 ASP N . 52647 1 68 . 1 . 1 35 35 GLY H H 1 7.647 0.020 . 1 . . . . . 15 GLY H . 52647 1 69 . 1 . 1 35 35 GLY C C 13 174.471 0.400 . 1 . . . . . 15 GLY C . 52647 1 70 . 1 . 1 35 35 GLY CA C 13 45.442 0.400 . 1 . . . . . 15 GLY CA . 52647 1 71 . 1 . 1 35 35 GLY N N 15 108.357 0.400 . 1 . . . . . 15 GLY N . 52647 1 72 . 1 . 1 36 36 ASP H H 1 7.992 0.020 . 1 . . . . . 16 ASP H . 52647 1 73 . 1 . 1 36 36 ASP HA H 1 4.626 0.020 . 1 . . . . . 16 ASP HA . 52647 1 74 . 1 . 1 36 36 ASP C C 13 176.513 0.400 . 1 . . . . . 16 ASP C . 52647 1 75 . 1 . 1 36 36 ASP CA C 13 54.175 0.400 . 1 . . . . . 16 ASP CA . 52647 1 76 . 1 . 1 36 36 ASP CB C 13 42.212 0.400 . 1 . . . . . 16 ASP CB . 52647 1 77 . 1 . 1 36 36 ASP N N 15 117.481 0.400 . 1 . . . . . 16 ASP N . 52647 1 78 . 1 . 1 37 37 LEU H H 1 7.379 0.020 . 1 . . . . . 17 LEU H . 52647 1 79 . 1 . 1 37 37 LEU CA C 13 52.461 0.400 . 1 . . . . . 17 LEU CA . 52647 1 80 . 1 . 1 37 37 LEU N N 15 120.732 0.400 . 1 . . . . . 17 LEU N . 52647 1 81 . 1 . 1 39 39 PRO C C 13 178.421 0.400 . 1 . . . . . 19 PRO C . 52647 1 82 . 1 . 1 39 39 PRO CA C 13 67.056 0.400 . 1 . . . . . 19 PRO CA . 52647 1 83 . 1 . 1 39 39 PRO CB C 13 32.445 0.400 . 1 . . . . . 19 PRO CB . 52647 1 84 . 1 . 1 40 40 MET H H 1 9.031 0.020 . 1 . . . . . 20 MET H . 52647 1 85 . 1 . 1 40 40 MET C C 13 179.801 0.400 . 1 . . . . . 20 MET C . 52647 1 86 . 1 . 1 40 40 MET CA C 13 59.120 0.400 . 1 . . . . . 20 MET CA . 52647 1 87 . 1 . 1 40 40 MET CB C 13 31.863 0.400 . 1 . . . . . 20 MET CB . 52647 1 88 . 1 . 1 40 40 MET CG C 13 29.681 0.400 . 1 . . . . . 20 MET CG . 52647 1 89 . 1 . 1 40 40 MET N N 15 116.340 0.400 . 1 . . . . . 20 MET N . 52647 1 90 . 1 . 1 41 41 GLU H H 1 8.014 0.020 . 1 . . . . . 21 GLU H . 52647 1 91 . 1 . 1 41 41 GLU C C 13 179.481 0.400 . 1 . . . . . 21 GLU C . 52647 1 92 . 1 . 1 41 41 GLU CA C 13 59.416 0.400 . 1 . . . . . 21 GLU CA . 52647 1 93 . 1 . 1 41 41 GLU N N 15 120.846 0.400 . 1 . . . . . 21 GLU N . 52647 1 94 . 1 . 1 42 42 ALA H H 1 9.139 0.020 . 1 . . . . . 22 ALA H . 52647 1 95 . 1 . 1 42 42 ALA C C 13 179.497 0.400 . 1 . . . . . 22 ALA C . 52647 1 96 . 1 . 1 42 42 ALA CA C 13 55.827 0.400 . 1 . . . . . 22 ALA CA . 52647 1 97 . 1 . 1 42 42 ALA CB C 13 17.416 0.400 . 1 . . . . . 22 ALA CB . 52647 1 98 . 1 . 1 42 42 ALA N N 15 125.123 0.400 . 1 . . . . . 22 ALA N . 52647 1 99 . 1 . 1 43 43 GLN H H 1 8.401 0.020 . 1 . . . . . 23 GLN H . 52647 1 100 . 1 . 1 43 43 GLN C C 13 179.211 0.400 . 1 . . . . . 23 GLN C . 52647 1 101 . 1 . 1 43 43 GLN CA C 13 59.041 0.400 . 1 . . . . . 23 GLN CA . 52647 1 102 . 1 . 1 43 43 GLN CB C 13 27.861 0.400 . 1 . . . . . 23 GLN CB . 52647 1 103 . 1 . 1 43 43 GLN CG C 13 31.709 0.400 . 1 . . . . . 23 GLN CG . 52647 1 104 . 1 . 1 43 43 GLN N N 15 118.108 0.400 . 1 . . . . . 23 GLN N . 52647 1 105 . 1 . 1 44 44 ALA H H 1 7.655 0.020 . 1 . . . . . 24 ALA H . 52647 1 106 . 1 . 1 44 44 ALA HA H 1 4.136 0.020 . 1 . . . . . 24 ALA HA . 52647 1 107 . 1 . 1 44 44 ALA C C 13 181.050 0.400 . 1 . . . . . 24 ALA C . 52647 1 108 . 1 . 1 44 44 ALA CA C 13 55.049 0.400 . 1 . . . . . 24 ALA CA . 52647 1 109 . 1 . 1 44 44 ALA CB C 13 17.725 0.400 . 1 . . . . . 24 ALA CB . 52647 1 110 . 1 . 1 44 44 ALA N N 15 122.728 0.400 . 1 . . . . . 24 ALA N . 52647 1 111 . 1 . 1 45 45 PHE H H 1 8.579 0.020 . 1 . . . . . 25 PHE H . 52647 1 112 . 1 . 1 45 45 PHE C C 13 177.864 0.400 . 1 . . . . . 25 PHE C . 52647 1 113 . 1 . 1 45 45 PHE CA C 13 60.108 0.400 . 1 . . . . . 25 PHE CA . 52647 1 114 . 1 . 1 45 45 PHE N N 15 121.929 0.400 . 1 . . . . . 25 PHE N . 52647 1 115 . 1 . 1 46 46 GLY H H 1 8.636 0.020 . 1 . . . . . 26 GLY H . 52647 1 116 . 1 . 1 46 46 GLY C C 13 175.003 0.400 . 1 . . . . . 26 GLY C . 52647 1 117 . 1 . 1 46 46 GLY CA C 13 46.745 0.400 . 1 . . . . . 26 GLY CA . 52647 1 118 . 1 . 1 46 46 GLY N N 15 108.487 0.400 . 1 . . . . . 26 GLY N . 52647 1 119 . 1 . 1 47 47 GLN H H 1 7.325 0.020 . 1 . . . . . 27 GLN H . 52647 1 120 . 1 . 1 47 47 GLN C C 13 178.631 0.400 . 1 . . . . . 27 GLN C . 52647 1 121 . 1 . 1 47 47 GLN CA C 13 58.588 0.400 . 1 . . . . . 27 GLN CA . 52647 1 122 . 1 . 1 47 47 GLN CB C 13 28.423 0.400 . 1 . . . . . 27 GLN CB . 52647 1 123 . 1 . 1 47 47 GLN N N 15 117.481 0.400 . 1 . . . . . 27 GLN N . 52647 1 124 . 1 . 1 48 48 HIS H H 1 7.152 0.020 . 1 . . . . . 28 HIS H . 52647 1 125 . 1 . 1 48 48 HIS CA C 13 58.732 0.400 . 1 . . . . . 28 HIS CA . 52647 1 126 . 1 . 1 48 48 HIS N N 15 119.249 0.400 . 1 . . . . . 28 HIS N . 52647 1 127 . 1 . 1 49 49 LEU C C 13 176.022 0.400 . 1 . . . . . 29 LEU C . 52647 1 128 . 1 . 1 49 49 LEU CA C 13 56.529 0.400 . 1 . . . . . 29 LEU CA . 52647 1 129 . 1 . 1 49 49 LEU CB C 13 42.180 0.400 . 1 . . . . . 29 LEU CB . 52647 1 130 . 1 . 1 50 50 ALA H H 1 6.989 0.020 . 1 . . . . . 30 ALA H . 52647 1 131 . 1 . 1 50 50 ALA C C 13 176.099 0.400 . 1 . . . . . 30 ALA C . 52647 1 132 . 1 . 1 50 50 ALA CA C 13 54.690 0.400 . 1 . . . . . 30 ALA CA . 52647 1 133 . 1 . 1 50 50 ALA CB C 13 18.545 0.400 . 1 . . . . . 30 ALA CB . 52647 1 134 . 1 . 1 50 50 ALA N N 15 116.397 0.400 . 1 . . . . . 30 ALA N . 52647 1 135 . 1 . 1 51 51 ASP H H 1 6.695 0.020 . 1 . . . . . 31 ASP H . 52647 1 136 . 1 . 1 51 51 ASP C C 13 174.694 0.400 . 1 . . . . . 31 ASP C . 52647 1 137 . 1 . 1 51 51 ASP CA C 13 53.227 0.400 . 1 . . . . . 31 ASP CA . 52647 1 138 . 1 . 1 51 51 ASP CB C 13 43.526 0.400 . 1 . . . . . 31 ASP CB . 52647 1 139 . 1 . 1 51 51 ASP N N 15 111.460 0.400 . 1 . . . . . 31 ASP N . 52647 1 140 . 1 . 1 52 52 CYS H H 1 6.900 0.020 . 1 . . . . . 32 CYS H . 52647 1 141 . 1 . 1 52 52 CYS HA H 1 4.192 0.020 . 1 . . . . . 32 CYS HA . 52647 1 142 . 1 . 1 52 52 CYS C C 13 173.999 0.400 . 1 . . . . . 32 CYS C . 52647 1 143 . 1 . 1 52 52 CYS CA C 13 58.353 0.400 . 1 . . . . . 32 CYS CA . 52647 1 144 . 1 . 1 52 52 CYS CB C 13 29.695 0.400 . 1 . . . . . 32 CYS CB . 52647 1 145 . 1 . 1 52 52 CYS N N 15 122.899 0.400 . 1 . . . . . 32 CYS N . 52647 1 146 . 1 . 1 53 53 GLU H H 1 8.573 0.020 . 1 . . . . . 33 GLU H . 52647 1 147 . 1 . 1 53 53 GLU C C 13 177.667 0.400 . 1 . . . . . 33 GLU C . 52647 1 148 . 1 . 1 53 53 GLU CA C 13 59.583 0.400 . 1 . . . . . 33 GLU CA . 52647 1 149 . 1 . 1 53 53 GLU CB C 13 29.541 0.400 . 1 . . . . . 33 GLU CB . 52647 1 150 . 1 . 1 53 53 GLU CG C 13 33.850 0.400 . 1 . . . . . 33 GLU CG . 52647 1 151 . 1 . 1 53 53 GLU N N 15 129.058 0.400 . 1 . . . . . 33 GLU N . 52647 1 152 . 1 . 1 54 54 LYS H H 1 7.798 0.020 . 1 . . . . . 34 LYS H . 52647 1 153 . 1 . 1 54 54 LYS HA H 1 3.911 0.020 . 1 . . . . . 34 LYS HA . 52647 1 154 . 1 . 1 54 54 LYS C C 13 179.519 0.400 . 1 . . . . . 34 LYS C . 52647 1 155 . 1 . 1 54 54 LYS CA C 13 59.937 0.400 . 1 . . . . . 34 LYS CA . 52647 1 156 . 1 . 1 54 54 LYS CB C 13 32.575 0.400 . 1 . . . . . 34 LYS CB . 52647 1 157 . 1 . 1 54 54 LYS CG C 13 22.033 0.400 . 1 . . . . . 34 LYS CG . 52647 1 158 . 1 . 1 54 54 LYS N N 15 119.990 0.400 . 1 . . . . . 34 LYS N . 52647 1 159 . 1 . 1 55 55 CYS H H 1 9.114 0.020 . 1 . . . . . 35 CYS H . 52647 1 160 . 1 . 1 55 55 CYS C C 13 177.334 0.400 . 1 . . . . . 35 CYS C . 52647 1 161 . 1 . 1 55 55 CYS CA C 13 66.500 0.400 . 1 . . . . . 35 CYS CA . 52647 1 162 . 1 . 1 55 55 CYS CB C 13 29.379 0.400 . 1 . . . . . 35 CYS CB . 52647 1 163 . 1 . 1 55 55 CYS N N 15 122.215 0.400 . 1 . . . . . 35 CYS N . 52647 1 164 . 1 . 1 56 56 GLN H H 1 7.794 0.020 . 1 . . . . . 36 GLN H . 52647 1 165 . 1 . 1 56 56 GLN C C 13 180.030 0.400 . 1 . . . . . 36 GLN C . 52647 1 166 . 1 . 1 56 56 GLN CA C 13 58.719 0.400 . 1 . . . . . 36 GLN CA . 52647 1 167 . 1 . 1 56 56 GLN N N 15 117.709 0.400 . 1 . . . . . 36 GLN N . 52647 1 168 . 1 . 1 57 57 VAL H H 1 7.849 0.020 . 1 . . . . . 37 VAL H . 52647 1 169 . 1 . 1 57 57 VAL C C 13 179.194 0.400 . 1 . . . . . 37 VAL C . 52647 1 170 . 1 . 1 57 57 VAL CA C 13 65.925 0.400 . 1 . . . . . 37 VAL CA . 52647 1 171 . 1 . 1 57 57 VAL CB C 13 32.284 0.400 . 1 . . . . . 37 VAL CB . 52647 1 172 . 1 . 1 57 57 VAL N N 15 119.078 0.400 . 1 . . . . . 37 VAL N . 52647 1 173 . 1 . 1 58 58 GLU H H 1 8.159 0.020 . 1 . . . . . 38 GLU H . 52647 1 174 . 1 . 1 58 58 GLU C C 13 178.571 0.400 . 1 . . . . . 38 GLU C . 52647 1 175 . 1 . 1 58 58 GLU CA C 13 58.275 0.400 . 1 . . . . . 38 GLU CA . 52647 1 176 . 1 . 1 58 58 GLU CB C 13 29.382 0.400 . 1 . . . . . 38 GLU CB . 52647 1 177 . 1 . 1 58 58 GLU N N 15 121.644 0.400 . 1 . . . . . 38 GLU N . 52647 1 178 . 1 . 1 59 59 LEU H H 1 9.311 0.020 . 1 . . . . . 39 LEU H . 52647 1 179 . 1 . 1 59 59 LEU C C 13 178.448 0.400 . 1 . . . . . 39 LEU C . 52647 1 180 . 1 . 1 59 59 LEU CA C 13 58.298 0.400 . 1 . . . . . 39 LEU CA . 52647 1 181 . 1 . 1 59 59 LEU CB C 13 40.315 0.400 . 1 . . . . . 39 LEU CB . 52647 1 182 . 1 . 1 59 59 LEU N N 15 121.086 0.400 . 1 . . . . . 39 LEU N . 52647 1 183 . 1 . 1 60 60 THR H H 1 7.598 0.020 . 1 . . . . . 40 THR H . 52647 1 184 . 1 . 1 60 60 THR C C 13 175.047 0.400 . 1 . . . . . 40 THR C . 52647 1 185 . 1 . 1 60 60 THR CA C 13 68.724 0.400 . 1 . . . . . 40 THR CA . 52647 1 186 . 1 . 1 60 60 THR N N 15 114.196 0.400 . 1 . . . . . 40 THR N . 52647 1 187 . 1 . 1 61 61 ARG H H 1 7.333 0.020 . 1 . . . . . 41 ARG H . 52647 1 188 . 1 . 1 61 61 ARG C C 13 178.994 0.400 . 1 . . . . . 41 ARG C . 52647 1 189 . 1 . 1 61 61 ARG CA C 13 59.702 0.400 . 1 . . . . . 41 ARG CA . 52647 1 190 . 1 . 1 61 61 ARG N N 15 120.047 0.400 . 1 . . . . . 41 ARG N . 52647 1 191 . 1 . 1 62 62 LEU H H 1 8.713 0.020 . 1 . . . . . 42 LEU H . 52647 1 192 . 1 . 1 62 62 LEU C C 13 180.781 0.400 . 1 . . . . . 42 LEU C . 52647 1 193 . 1 . 1 62 62 LEU CA C 13 58.089 0.400 . 1 . . . . . 42 LEU CA . 52647 1 194 . 1 . 1 62 62 LEU N N 15 119.306 0.400 . 1 . . . . . 42 LEU N . 52647 1 195 . 1 . 1 63 63 LEU H H 1 8.475 0.020 . 1 . . . . . 43 LEU H . 52647 1 196 . 1 . 1 63 63 LEU C C 13 179.879 0.400 . 1 . . . . . 43 LEU C . 52647 1 197 . 1 . 1 63 63 LEU CA C 13 57.155 0.400 . 1 . . . . . 43 LEU CA . 52647 1 198 . 1 . 1 63 63 LEU N N 15 118.336 0.400 . 1 . . . . . 43 LEU N . 52647 1 199 . 1 . 1 64 64 GLN H H 1 8.121 0.020 . 1 . . . . . 44 GLN H . 52647 1 200 . 1 . 1 64 64 GLN C C 13 177.995 0.400 . 1 . . . . . 44 GLN C . 52647 1 201 . 1 . 1 64 64 GLN CA C 13 59.260 0.400 . 1 . . . . . 44 GLN CA . 52647 1 202 . 1 . 1 64 64 GLN N N 15 119.477 0.400 . 1 . . . . . 44 GLN N . 52647 1 203 . 1 . 1 65 65 LEU H H 1 8.017 0.020 . 1 . . . . . 45 LEU H . 52647 1 204 . 1 . 1 65 65 LEU C C 13 179.242 0.400 . 1 . . . . . 45 LEU C . 52647 1 205 . 1 . 1 65 65 LEU CA C 13 57.384 0.400 . 1 . . . . . 45 LEU CA . 52647 1 206 . 1 . 1 65 65 LEU CB C 13 41.867 0.400 . 1 . . . . . 45 LEU CB . 52647 1 207 . 1 . 1 65 65 LEU N N 15 120.047 0.400 . 1 . . . . . 45 LEU N . 52647 1 208 . 1 . 1 66 66 ASP H H 1 7.867 0.020 . 1 . . . . . 46 ASP H . 52647 1 209 . 1 . 1 66 66 ASP C C 13 177.345 0.400 . 1 . . . . . 46 ASP C . 52647 1 210 . 1 . 1 66 66 ASP CA C 13 56.361 0.400 . 1 . . . . . 46 ASP CA . 52647 1 211 . 1 . 1 66 66 ASP CB C 13 41.893 0.400 . 1 . . . . . 46 ASP CB . 52647 1 212 . 1 . 1 66 66 ASP N N 15 118.964 0.400 . 1 . . . . . 46 ASP N . 52647 1 213 . 1 . 1 67 67 GLN H H 1 7.678 0.020 . 1 . . . . . 47 GLN H . 52647 1 214 . 1 . 1 67 67 GLN HA H 1 4.885 0.020 . 1 . . . . . 47 GLN HA . 52647 1 215 . 1 . 1 67 67 GLN C C 13 177.348 0.400 . 1 . . . . . 47 GLN C . 52647 1 216 . 1 . 1 67 67 GLN CA C 13 57.340 0.400 . 1 . . . . . 47 GLN CA . 52647 1 217 . 1 . 1 67 67 GLN N N 15 116.968 0.400 . 1 . . . . . 47 GLN N . 52647 1 218 . 1 . 1 68 68 LEU H H 1 8.015 0.020 . 1 . . . . . 48 LEU H . 52647 1 219 . 1 . 1 68 68 LEU C C 13 178.502 0.400 . 1 . . . . . 48 LEU C . 52647 1 220 . 1 . 1 68 68 LEU CA C 13 56.098 0.400 . 1 . . . . . 48 LEU CA . 52647 1 221 . 1 . 1 68 68 LEU CB C 13 41.606 0.400 . 1 . . . . . 48 LEU CB . 52647 1 222 . 1 . 1 68 68 LEU N N 15 118.736 0.400 . 1 . . . . . 48 LEU N . 52647 1 223 . 1 . 1 69 69 GLY H H 1 7.940 0.020 . 1 . . . . . 49 GLY H . 52647 1 224 . 1 . 1 69 69 GLY C C 13 174.558 0.400 . 1 . . . . . 49 GLY C . 52647 1 225 . 1 . 1 69 69 GLY CA C 13 45.542 0.400 . 1 . . . . . 49 GLY CA . 52647 1 226 . 1 . 1 69 69 GLY N N 15 107.544 0.400 . 1 . . . . . 49 GLY N . 52647 1 227 . 1 . 1 70 70 ARG H H 1 7.936 0.020 . 1 . . . . . 50 ARG H . 52647 1 228 . 1 . 1 70 70 ARG C C 13 177.166 0.400 . 1 . . . . . 50 ARG C . 52647 1 229 . 1 . 1 70 70 ARG CA C 13 57.040 0.400 . 1 . . . . . 50 ARG CA . 52647 1 230 . 1 . 1 70 70 ARG CB C 13 30.296 0.400 . 1 . . . . . 50 ARG CB . 52647 1 231 . 1 . 1 70 70 ARG N N 15 119.876 0.400 . 1 . . . . . 50 ARG N . 52647 1 232 . 1 . 1 71 71 GLY H H 1 8.332 0.020 . 1 . . . . . 51 GLY H . 52647 1 233 . 1 . 1 71 71 GLY C C 13 174.104 0.400 . 1 . . . . . 51 GLY C . 52647 1 234 . 1 . 1 71 71 GLY CA C 13 49.427 0.400 . 1 . . . . . 51 GLY CA . 52647 1 235 . 1 . 1 71 71 GLY N N 15 108.605 0.400 . 1 . . . . . 51 GLY N . 52647 1 236 . 1 . 1 72 72 TYR H H 1 7.857 0.020 . 1 . . . . . 52 TYR H . 52647 1 237 . 1 . 1 72 72 TYR CA C 13 58.893 0.400 . 1 . . . . . 52 TYR CA . 52647 1 238 . 1 . 1 72 72 TYR N N 15 120.390 0.400 . 1 . . . . . 52 TYR N . 52647 1 239 . 1 . 1 73 73 ILE H H 1 7.804 0.020 . 1 . . . . . 53 ILE H . 52647 1 240 . 1 . 1 73 73 ILE HA H 1 4.433 0.020 . 1 . . . . . 53 ILE HA . 52647 1 241 . 1 . 1 73 73 ILE C C 13 176.070 0.400 . 1 . . . . . 53 ILE C . 52647 1 242 . 1 . 1 73 73 ILE CA C 13 61.246 0.400 . 1 . . . . . 53 ILE CA . 52647 1 243 . 1 . 1 73 73 ILE CB C 13 38.819 0.400 . 1 . . . . . 53 ILE CB . 52647 1 244 . 1 . 1 73 73 ILE N N 15 122.386 0.400 . 1 . . . . . 53 ILE N . 52647 1 245 . 1 . 1 74 74 GLU H H 1 8.245 0.020 . 1 . . . . . 54 GLU H . 52647 1 246 . 1 . 1 74 74 GLU HA H 1 4.040 0.020 . 1 . . . . . 54 GLU HA . 52647 1 247 . 1 . 1 74 74 GLU C C 13 176.343 0.400 . 1 . . . . . 54 GLU C . 52647 1 248 . 1 . 1 74 74 GLU CA C 13 56.934 0.400 . 1 . . . . . 54 GLU CA . 52647 1 249 . 1 . 1 74 74 GLU CB C 13 30.068 0.400 . 1 . . . . . 54 GLU CB . 52647 1 250 . 1 . 1 74 74 GLU CG C 13 33.722 0.400 . 1 . . . . . 54 GLU CG . 52647 1 251 . 1 . 1 74 74 GLU N N 15 123.925 0.400 . 1 . . . . . 54 GLU N . 52647 1 252 . 1 . 1 75 75 ARG H H 1 8.001 0.020 . 1 . . . . . 55 ARG H . 52647 1 253 . 1 . 1 75 75 ARG CA C 13 56.271 0.400 . 1 . . . . . 55 ARG CA . 52647 1 254 . 1 . 1 75 75 ARG N N 15 121.245 0.400 . 1 . . . . . 55 ARG N . 52647 1 255 . 1 . 1 76 76 HIS C C 13 175.186 0.400 . 1 . . . . . 56 HIS C . 52647 1 256 . 1 . 1 76 76 HIS CA C 13 55.810 0.400 . 1 . . . . . 56 HIS CA . 52647 1 257 . 1 . 1 76 76 HIS CB C 13 30.700 0.400 . 1 . . . . . 56 HIS CB . 52647 1 258 . 1 . 1 77 77 GLY H H 1 8.147 0.020 . 1 . . . . . 57 GLY H . 52647 1 259 . 1 . 1 77 77 GLY CA C 13 44.577 0.400 . 1 . . . . . 57 GLY CA . 52647 1 260 . 1 . 1 77 77 GLY N N 15 110.029 0.400 . 1 . . . . . 57 GLY N . 52647 1 261 . 1 . 1 78 78 PRO C C 13 177.002 0.400 . 1 . . . . . 58 PRO C . 52647 1 262 . 1 . 1 78 78 PRO CA C 13 63.124 0.400 . 1 . . . . . 58 PRO CA . 52647 1 263 . 1 . 1 78 78 PRO CB C 13 31.862 0.400 . 1 . . . . . 58 PRO CB . 52647 1 264 . 1 . 1 78 78 PRO CG C 13 24.562 0.400 . 1 . . . . . 58 PRO CG . 52647 1 265 . 1 . 1 78 78 PRO CD C 13 49.662 0.400 . 1 . . . . . 58 PRO CD . 52647 1 266 . 1 . 1 79 79 VAL H H 1 8.109 0.020 . 1 . . . . . 59 VAL H . 52647 1 267 . 1 . 1 79 79 VAL HA H 1 4.037 0.020 . 1 . . . . . 59 VAL HA . 52647 1 268 . 1 . 1 79 79 VAL C C 13 175.540 0.400 . 1 . . . . . 59 VAL C . 52647 1 269 . 1 . 1 79 79 VAL CA C 13 61.947 0.400 . 1 . . . . . 59 VAL CA . 52647 1 270 . 1 . 1 79 79 VAL CB C 13 32.856 0.400 . 1 . . . . . 59 VAL CB . 52647 1 271 . 1 . 1 79 79 VAL CG1 C 13 18.313 0.400 . 2 . . . . . 59 VAL CG1 . 52647 1 272 . 1 . 1 79 79 VAL N N 15 119.021 0.400 . 1 . . . . . 59 VAL N . 52647 1 273 . 1 . 1 80 80 ASP H H 1 8.254 0.020 . 1 . . . . . 60 ASP H . 52647 1 274 . 1 . 1 80 80 ASP HA H 1 4.508 0.020 . 1 . . . . . 60 ASP HA . 52647 1 275 . 1 . 1 80 80 ASP C C 13 175.323 0.400 . 1 . . . . . 60 ASP C . 52647 1 276 . 1 . 1 80 80 ASP CA C 13 54.044 0.400 . 1 . . . . . 60 ASP CA . 52647 1 277 . 1 . 1 80 80 ASP CB C 13 40.873 0.400 . 1 . . . . . 60 ASP CB . 52647 1 278 . 1 . 1 80 80 ASP N N 15 123.583 0.400 . 1 . . . . . 60 ASP N . 52647 1 279 . 1 . 1 81 81 ILE H H 1 7.841 0.020 . 1 . . . . . 61 ILE H . 52647 1 280 . 1 . 1 81 81 ILE HA H 1 4.126 0.020 . 1 . . . . . 61 ILE HA . 52647 1 281 . 1 . 1 81 81 ILE CA C 13 58.294 0.400 . 1 . . . . . 61 ILE CA . 52647 1 282 . 1 . 1 81 81 ILE N N 15 122.043 0.400 . 1 . . . . . 61 ILE N . 52647 1 283 . 1 . 1 82 82 PRO C C 13 176.569 0.400 . 1 . . . . . 62 PRO C . 52647 1 284 . 1 . 1 82 82 PRO CA C 13 62.965 0.400 . 1 . . . . . 62 PRO CA . 52647 1 285 . 1 . 1 82 82 PRO CB C 13 31.501 0.400 . 1 . . . . . 62 PRO CB . 52647 1 286 . 1 . 1 82 82 PRO CG C 13 24.231 0.400 . 1 . . . . . 62 PRO CG . 52647 1 287 . 1 . 1 83 83 TRP H H 1 7.875 0.020 . 1 . . . . . 63 TRP H . 52647 1 288 . 1 . 1 83 83 TRP CA C 13 58.140 0.400 . 1 . . . . . 63 TRP CA . 52647 1 289 . 1 . 1 83 83 TRP N N 15 120.732 0.400 . 1 . . . . . 63 TRP N . 52647 1 290 . 1 . 1 84 84 HIS C C 13 174.235 0.400 . 1 . . . . . 64 HIS C . 52647 1 291 . 1 . 1 84 84 HIS CA C 13 55.920 0.400 . 1 . . . . . 64 HIS CA . 52647 1 292 . 1 . 1 84 84 HIS CB C 13 30.295 0.400 . 1 . . . . . 64 HIS CB . 52647 1 293 . 1 . 1 85 85 ALA H H 1 7.694 0.020 . 1 . . . . . 65 ALA H . 52647 1 294 . 1 . 1 85 85 ALA C C 13 176.968 0.400 . 1 . . . . . 65 ALA C . 52647 1 295 . 1 . 1 85 85 ALA CA C 13 51.877 0.400 . 1 . . . . . 65 ALA CA . 52647 1 296 . 1 . 1 85 85 ALA CB C 13 19.481 0.400 . 1 . . . . . 65 ALA CB . 52647 1 297 . 1 . 1 85 85 ALA N N 15 123.811 0.400 . 1 . . . . . 65 ALA N . 52647 1 298 . 1 . 1 86 86 LEU H H 1 7.775 0.020 . 1 . . . . . 66 LEU H . 52647 1 299 . 1 . 1 86 86 LEU HA H 1 4.416 0.020 . 1 . . . . . 66 LEU HA . 52647 1 300 . 1 . 1 86 86 LEU CA C 13 52.965 0.400 . 1 . . . . . 66 LEU CA . 52647 1 301 . 1 . 1 86 86 LEU N N 15 122.158 0.400 . 1 . . . . . 66 LEU N . 52647 1 302 . 1 . 1 87 87 PRO C C 13 176.724 0.400 . 1 . . . . . 67 PRO C . 52647 1 303 . 1 . 1 87 87 PRO CA C 13 63.107 0.400 . 1 . . . . . 67 PRO CA . 52647 1 304 . 1 . 1 87 87 PRO CB C 13 31.972 0.400 . 1 . . . . . 67 PRO CB . 52647 1 305 . 1 . 1 87 87 PRO CG C 13 24.922 0.400 . 1 . . . . . 67 PRO CG . 52647 1 306 . 1 . 1 87 87 PRO CD C 13 47.768 0.400 . 1 . . . . . 67 PRO CD . 52647 1 307 . 1 . 1 88 88 ARG H H 1 8.297 0.020 . 1 . . . . . 68 ARG H . 52647 1 308 . 1 . 1 88 88 ARG HA H 1 4.232 0.020 . 1 . . . . . 68 ARG HA . 52647 1 309 . 1 . 1 88 88 ARG C C 13 175.992 0.400 . 1 . . . . . 68 ARG C . 52647 1 310 . 1 . 1 88 88 ARG CA C 13 55.936 0.400 . 1 . . . . . 68 ARG CA . 52647 1 311 . 1 . 1 88 88 ARG CB C 13 30.965 0.400 . 1 . . . . . 68 ARG CB . 52647 1 312 . 1 . 1 88 88 ARG CG C 13 24.218 0.400 . 1 . . . . . 68 ARG CG . 52647 1 313 . 1 . 1 88 88 ARG CD C 13 40.495 0.400 . 1 . . . . . 68 ARG CD . 52647 1 314 . 1 . 1 88 88 ARG N N 15 120.675 0.400 . 1 . . . . . 68 ARG N . 52647 1 315 . 1 . 1 89 89 ASN H H 1 8.338 0.020 . 1 . . . . . 69 ASN H . 52647 1 316 . 1 . 1 89 89 ASN HA H 1 4.644 0.020 . 1 . . . . . 69 ASN HA . 52647 1 317 . 1 . 1 89 89 ASN C C 13 173.991 0.400 . 1 . . . . . 69 ASN C . 52647 1 318 . 1 . 1 89 89 ASN CA C 13 53.277 0.400 . 1 . . . . . 69 ASN CA . 52647 1 319 . 1 . 1 89 89 ASN CB C 13 38.855 0.400 . 1 . . . . . 69 ASN CB . 52647 1 320 . 1 . 1 89 89 ASN N N 15 119.591 0.400 . 1 . . . . . 69 ASN N . 52647 1 321 . 1 . 1 90 90 ARG H H 1 7.780 0.020 . 1 . . . . . 70 ARG H . 52647 1 322 . 1 . 1 90 90 ARG CA C 13 57.429 0.400 . 1 . . . . . 70 ARG CA . 52647 1 323 . 1 . 1 90 90 ARG N N 15 125.808 0.400 . 1 . . . . . 70 ARG N . 52647 1 stop_ save_