################################### # 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 27995 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 . _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' . . . 27995 1 2 '3D HNCACB' . . . 27995 1 3 '3D HNCA' . . . 27995 1 4 '3D HN(CO)CA' . . . 27995 1 5 '3D CBCA(CO)NH' . . . 27995 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 4 4 LEU H H 1 8.193 0.020 . 1 . . . . . 4 LEU H . 27995 1 2 . 1 . 1 4 4 LEU CA C 13 55.271 0.3 . 1 . . . . . 4 LEU CA . 27995 1 3 . 1 . 1 4 4 LEU CB C 13 42.539 0.3 . 1 . . . . . 4 LEU CB . 27995 1 4 . 1 . 1 4 4 LEU N N 15 123.623 0.2 . 1 . . . . . 4 LEU N . 27995 1 5 . 1 . 1 5 5 HIS H H 1 8.255 0.020 . 1 . . . . . 5 HIS H . 27995 1 6 . 1 . 1 5 5 HIS CA C 13 56 0.3 . 1 . . . . . 5 HIS CA . 27995 1 7 . 1 . 1 5 5 HIS CB C 13 30.33 0.3 . 1 . . . . . 5 HIS CB . 27995 1 8 . 1 . 1 5 5 HIS N N 15 120.649 0.2 . 1 . . . . . 5 HIS N . 27995 1 9 . 1 . 1 6 6 ILE H H 1 7.987 0.020 . 1 . . . . . 6 ILE H . 27995 1 10 . 1 . 1 6 6 ILE CA C 13 61.465 0.3 . 1 . . . . . 6 ILE CA . 27995 1 11 . 1 . 1 6 6 ILE CB C 13 38.622 0.3 . 1 . . . . . 6 ILE CB . 27995 1 12 . 1 . 1 6 6 ILE N N 15 122.997 0.2 . 1 . . . . . 6 ILE N . 27995 1 13 . 1 . 1 7 7 GLY H H 1 8.362 0.020 . 1 . . . . . 7 GLY H . 27995 1 14 . 1 . 1 7 7 GLY CA C 13 45.34 0.3 . 1 . . . . . 7 GLY CA . 27995 1 15 . 1 . 1 7 7 GLY N N 15 113.079 0.2 . 1 . . . . . 7 GLY N . 27995 1 16 . 1 . 1 8 8 SER H H 1 8.112 0.020 . 1 . . . . . 8 SER H . 27995 1 17 . 1 . 1 8 8 SER CA C 13 58.505 0.3 . 1 . . . . . 8 SER CA . 27995 1 18 . 1 . 1 8 8 SER CB C 13 63.942 0.3 . 1 . . . . . 8 SER CB . 27995 1 19 . 1 . 1 8 8 SER N N 15 115.393 0.2 . 1 . . . . . 8 SER N . 27995 1 20 . 1 . 1 9 9 SER H H 1 8.28 0.020 . 1 . . . . . 9 SER H . 27995 1 21 . 1 . 1 9 9 SER CA C 13 58.908 0.3 . 1 . . . . . 9 SER CA . 27995 1 22 . 1 . 1 9 9 SER CB C 13 63.62 0.3 . 1 . . . . . 9 SER CB . 27995 1 23 . 1 . 1 9 9 SER N N 15 117.834 0.2 . 1 . . . . . 9 SER N . 27995 1 24 . 1 . 1 11 11 LEU H H 1 7.831 0.020 . 1 . . . . . 11 LEU H . 27995 1 25 . 1 . 1 11 11 LEU CA C 13 54.811 0.3 . 1 . . . . . 11 LEU CA . 27995 1 26 . 1 . 1 11 11 LEU CB C 13 42.409 0.3 . 1 . . . . . 11 LEU CB . 27995 1 27 . 1 . 1 11 11 LEU N N 15 122.941 0.2 . 1 . . . . . 11 LEU N . 27995 1 28 . 1 . 1 12 12 ALA H H 1 8.009 0.020 . 1 . . . . . 12 ALA H . 27995 1 29 . 1 . 1 12 12 ALA CA C 13 50.505 0.3 . 1 . . . . . 12 ALA CA . 27995 1 30 . 1 . 1 12 12 ALA CB C 13 18.186 0.3 . 1 . . . . . 12 ALA CB . 27995 1 31 . 1 . 1 12 12 ALA N N 15 126.167 0.2 . 1 . . . . . 12 ALA N . 27995 1 32 . 1 . 1 15 15 ASN H H 1 8.348 0.020 . 1 . . . . . 15 ASN H . 27995 1 33 . 1 . 1 15 15 ASN CA C 13 51.236 0.3 . 1 . . . . . 15 ASN CA . 27995 1 34 . 1 . 1 15 15 ASN CB C 13 38.752 0.3 . 1 . . . . . 15 ASN CB . 27995 1 35 . 1 . 1 15 15 ASN N N 15 119.541 0.2 . 1 . . . . . 15 ASN N . 27995 1 36 . 1 . 1 17 17 ASP H H 1 8.096 0.020 . 1 . . . . . 17 ASP H . 27995 1 37 . 1 . 1 17 17 ASP CA C 13 54.788 0.3 . 1 . . . . . 17 ASP CA . 27995 1 38 . 1 . 1 17 17 ASP CB C 13 41.103 0.3 . 1 . . . . . 17 ASP CB . 27995 1 39 . 1 . 1 17 17 ASP N N 15 119.241 0.2 . 1 . . . . . 17 ASP N . 27995 1 40 . 1 . 1 18 18 LYS H H 1 7.838 0.020 . 1 . . . . . 18 LYS H . 27995 1 41 . 1 . 1 18 18 LYS CA C 13 56.563 0.3 . 1 . . . . . 18 LYS CA . 27995 1 42 . 1 . 1 18 18 LYS CB C 13 32.746 0.3 . 1 . . . . . 18 LYS CB . 27995 1 43 . 1 . 1 18 18 LYS N N 15 121.018 0.2 . 1 . . . . . 18 LYS N . 27995 1 44 . 1 . 1 19 19 GLN H H 1 8.063 0.020 . 1 . . . . . 19 GLN H . 27995 1 45 . 1 . 1 19 19 GLN CA C 13 56.421 0.3 . 1 . . . . . 19 GLN CA . 27995 1 46 . 1 . 1 19 19 GLN CB C 13 29.416 0.3 . 1 . . . . . 19 GLN CB . 27995 1 47 . 1 . 1 19 19 GLN N N 15 120.467 0.2 . 1 . . . . . 19 GLN N . 27995 1 48 . 1 . 1 20 20 PHE H H 1 7.962 0.020 . 1 . . . . . 20 PHE H . 27995 1 49 . 1 . 1 20 20 PHE CA C 13 57.605 0.3 . 1 . . . . . 20 PHE CA . 27995 1 50 . 1 . 1 20 20 PHE CB C 13 39.536 0.3 . 1 . . . . . 20 PHE CB . 27995 1 51 . 1 . 1 20 20 PHE N N 15 120.14 0.2 . 1 . . . . . 20 PHE N . 27995 1 52 . 1 . 1 21 21 LEU H H 1 7.899 0.020 . 1 . . . . . 21 LEU H . 27995 1 53 . 1 . 1 21 21 LEU CA C 13 54.879 0.3 . 1 . . . . . 21 LEU CA . 27995 1 54 . 1 . 1 21 21 LEU CB C 13 42.539 0.3 . 1 . . . . . 21 LEU CB . 27995 1 55 . 1 . 1 21 21 LEU N N 15 123.459 0.2 . 1 . . . . . 21 LEU N . 27995 1 56 . 1 . 1 22 22 ILE H H 1 7.874 0.020 . 1 . . . . . 22 ILE H . 27995 1 57 . 1 . 1 22 22 ILE CA C 13 60.754 0.3 . 1 . . . . . 22 ILE CA . 27995 1 58 . 1 . 1 22 22 ILE CB C 13 39.014 0.3 . 1 . . . . . 22 ILE CB . 27995 1 59 . 1 . 1 22 22 ILE N N 15 121.798 0.2 . 1 . . . . . 22 ILE N . 27995 1 60 . 1 . 1 23 23 SEP H H 1 8.654 0.020 . 1 . . . . . 23 SEP H . 27995 1 61 . 1 . 1 23 23 SEP CA C 13 56.09 0.3 . 1 . . . . . 23 SEP CA . 27995 1 62 . 1 . 1 23 23 SEP CB C 13 64.673 0.3 . 1 . . . . . 23 SEP CB . 27995 1 63 . 1 . 1 23 23 SEP N N 15 123.345 0.2 . 1 . . . . . 23 SEP N . 27995 1 64 . 1 . 1 26 26 ALA H H 1 8.225 0.020 . 1 . . . . . 26 ALA H . 27995 1 65 . 1 . 1 26 26 ALA CA C 13 52.268 0.3 . 1 . . . . . 26 ALA CA . 27995 1 66 . 1 . 1 26 26 ALA CB C 13 19.622 0.3 . 1 . . . . . 26 ALA CB . 27995 1 67 . 1 . 1 26 26 ALA N N 15 124.709 0.2 . 1 . . . . . 26 ALA N . 27995 1 68 . 1 . 1 27 27 SEP H H 1 8.574 0.020 . 1 . . . . . 27 SEP H . 27995 1 69 . 1 . 1 27 27 SEP CA C 13 55.995 0.3 . 1 . . . . . 27 SEP CA . 27995 1 70 . 1 . 1 27 27 SEP CB C 13 64.794 0.3 . 1 . . . . . 27 SEP CB . 27995 1 71 . 1 . 1 27 27 SEP N N 15 118.297 0.2 . 1 . . . . . 27 SEP N . 27995 1 72 . 1 . 1 30 30 VAL H H 1 8.136 0.020 . 1 . . . . . 30 VAL H . 27995 1 73 . 1 . 1 30 30 VAL CA C 13 63.122 0.3 . 1 . . . . . 30 VAL CA . 27995 1 74 . 1 . 1 30 30 VAL CB C 13 32.485 0.3 . 1 . . . . . 30 VAL CB . 27995 1 75 . 1 . 1 30 30 VAL N N 15 120.718 0.2 . 1 . . . . . 30 VAL N . 27995 1 76 . 1 . 1 31 31 GLY H H 1 8.427 0.020 . 1 . . . . . 31 GLY H . 27995 1 77 . 1 . 1 31 31 GLY CA C 13 45.34 0.3 . 1 . . . . . 31 GLY CA . 27995 1 78 . 1 . 1 31 31 GLY N N 15 112.984 0.2 . 1 . . . . . 31 GLY N . 27995 1 79 . 1 . 1 32 32 TRP H H 1 7.763 0.020 . 1 . . . . . 32 TRP H . 27995 1 80 . 1 . 1 32 32 TRP CA C 13 57.984 0.3 . 1 . . . . . 32 TRP CA . 27995 1 81 . 1 . 1 32 32 TRP CB C 13 29.546 0.3 . 1 . . . . . 32 TRP CB . 27995 1 82 . 1 . 1 32 32 TRP N N 15 120.976 0.2 . 1 . . . . . 32 TRP N . 27995 1 83 . 1 . 1 33 33 LYS H H 1 7.618 0.020 . 1 . . . . . 33 LYS H . 27995 1 84 . 1 . 1 33 33 LYS CA C 13 55.793 0.3 . 1 . . . . . 33 LYS CA . 27995 1 85 . 1 . 1 33 33 LYS CB C 13 33.66 0.3 . 1 . . . . . 33 LYS CB . 27995 1 86 . 1 . 1 33 33 LYS N N 15 123.792 0.2 . 1 . . . . . 33 LYS N . 27995 1 87 . 1 . 1 34 34 GLN H H 1 8.028 0.020 . 1 . . . . . 34 GLN H . 27995 1 88 . 1 . 1 34 34 GLN CA C 13 56.019 0.3 . 1 . . . . . 34 GLN CA . 27995 1 89 . 1 . 1 34 34 GLN CB C 13 29.22 0.3 . 1 . . . . . 34 GLN CB . 27995 1 90 . 1 . 1 34 34 GLN N N 15 122.244 0.2 . 1 . . . . . 34 GLN N . 27995 1 91 . 1 . 1 35 35 VAL H H 1 8.029 0.020 . 1 . . . . . 35 VAL H . 27995 1 92 . 1 . 1 35 35 VAL CA C 13 62.625 0.3 . 1 . . . . . 35 VAL CA . 27995 1 93 . 1 . 1 35 35 VAL CB C 13 32.797 0.3 . 1 . . . . . 35 VAL CB . 27995 1 94 . 1 . 1 35 35 VAL N N 15 121.796 0.2 . 1 . . . . . 35 VAL N . 27995 1 95 . 1 . 1 36 36 GLU H H 1 8.38 0.020 . 1 . . . . . 36 GLU H . 27995 1 96 . 1 . 1 36 36 GLU CA C 13 56.729 0.3 . 1 . . . . . 36 GLU CA . 27995 1 97 . 1 . 1 36 36 GLU CB C 13 30.395 0.3 . 1 . . . . . 36 GLU CB . 27995 1 98 . 1 . 1 36 36 GLU N N 15 124.378 0.2 . 1 . . . . . 36 GLU N . 27995 1 99 . 1 . 1 37 37 ASP H H 1 8.196 0.020 . 1 . . . . . 37 ASP H . 27995 1 100 . 1 . 1 37 37 ASP CA C 13 54.292 0.3 . 1 . . . . . 37 ASP CA . 27995 1 101 . 1 . 1 37 37 ASP CB C 13 41.168 0.3 . 1 . . . . . 37 ASP CB . 27995 1 102 . 1 . 1 37 37 ASP N N 15 121.466 0.2 . 1 . . . . . 37 ASP N . 27995 1 103 . 1 . 1 38 38 ALA H H 1 7.917 0.020 . 1 . . . . . 38 ALA H . 27995 1 104 . 1 . 1 38 38 ALA CA C 13 52.072 0.3 . 1 . . . . . 38 ALA CA . 27995 1 105 . 1 . 1 38 38 ALA CB C 13 19.949 0.3 . 1 . . . . . 38 ALA CB . 27995 1 106 . 1 . 1 38 38 ALA N N 15 124.056 0.2 . 1 . . . . . 38 ALA N . 27995 1 107 . 1 . 1 39 39 TPO H H 1 9.103 0.020 . 1 . . . . . 39 TPO H . 27995 1 108 . 1 . 1 39 39 TPO CA C 13 61.299 0.3 . 1 . . . . . 39 TPO CA . 27995 1 109 . 1 . 1 39 39 TPO CB C 13 72.769 0.3 . 1 . . . . . 39 TPO CB . 27995 1 110 . 1 . 1 39 39 TPO N N 15 121.541 0.2 . 1 . . . . . 39 TPO N . 27995 1 111 . 1 . 1 41 41 VAL H H 1 8.178 0.020 . 1 . . . . . 41 VAL H . 27995 1 112 . 1 . 1 41 41 VAL CA C 13 62.453 0.3 . 1 . . . . . 41 VAL CA . 27995 1 113 . 1 . 1 41 41 VAL CB C 13 32.615 0.3 . 1 . . . . . 41 VAL CB . 27995 1 114 . 1 . 1 41 41 VAL N N 15 122.112 0.2 . 1 . . . . . 41 VAL N . 27995 1 115 . 1 . 1 42 42 ILE H H 1 8.071 0.020 . 1 . . . . . 42 ILE H . 27995 1 116 . 1 . 1 42 42 ILE CA C 13 60.951 0.3 . 1 . . . . . 42 ILE CA . 27995 1 117 . 1 . 1 42 42 ILE CB C 13 38.883 0.3 . 1 . . . . . 42 ILE CB . 27995 1 118 . 1 . 1 42 42 ILE N N 15 126.098 0.2 . 1 . . . . . 42 ILE N . 27995 1 119 . 1 . 1 43 43 ASN H H 1 8.156 0.020 . 1 . . . . . 43 ASN H . 27995 1 120 . 1 . 1 43 43 ASN CA C 13 52.398 0.3 . 1 . . . . . 43 ASN CA . 27995 1 121 . 1 . 1 43 43 ASN CB C 13 38.665 0.3 . 1 . . . . . 43 ASN CB . 27995 1 122 . 1 . 1 43 43 ASN N N 15 123.29 0.2 . 1 . . . . . 43 ASN N . 27995 1 123 . 1 . 1 44 44 TYR H H 1 8.139 0.020 . 1 . . . . . 44 TYR H . 27995 1 124 . 1 . 1 44 44 TYR CA C 13 60.299 0.3 . 1 . . . . . 44 TYR CA . 27995 1 125 . 1 . 1 44 44 TYR CB C 13 38.361 0.3 . 1 . . . . . 44 TYR CB . 27995 1 126 . 1 . 1 44 44 TYR N N 15 122.862 0.2 . 1 . . . . . 44 TYR N . 27995 1 127 . 1 . 1 45 45 ASP H H 1 8.106 0.020 . 1 . . . . . 45 ASP H . 27995 1 128 . 1 . 1 45 45 ASP CA C 13 55.971 0.3 . 1 . . . . . 45 ASP CA . 27995 1 129 . 1 . 1 45 45 ASP CB C 13 40.777 0.3 . 1 . . . . . 45 ASP CB . 27995 1 130 . 1 . 1 45 45 ASP N N 15 119.952 0.2 . 1 . . . . . 45 ASP N . 27995 1 131 . 1 . 1 46 46 LEU H H 1 7.564 0.020 . 1 . . . . . 46 LEU H . 27995 1 132 . 1 . 1 46 46 LEU CA C 13 56.303 0.3 . 1 . . . . . 46 LEU CA . 27995 1 133 . 1 . 1 46 46 LEU CB C 13 42.082 0.3 . 1 . . . . . 46 LEU CB . 27995 1 134 . 1 . 1 46 46 LEU N N 15 121.262 0.2 . 1 . . . . . 46 LEU N . 27995 1 135 . 1 . 1 47 47 LEU H H 1 7.627 0.020 . 1 . . . . . 47 LEU H . 27995 1 136 . 1 . 1 47 47 LEU CA C 13 56.634 0.3 . 1 . . . . . 47 LEU CA . 27995 1 137 . 1 . 1 47 47 LEU CB C 13 41.821 0.3 . 1 . . . . . 47 LEU CB . 27995 1 138 . 1 . 1 47 47 LEU N N 15 119.666 0.2 . 1 . . . . . 47 LEU N . 27995 1 139 . 1 . 1 48 48 TYR H H 1 7.828 0.020 . 1 . . . . . 48 TYR H . 27995 1 140 . 1 . 1 48 48 TYR CA C 13 58.647 0.3 . 1 . . . . . 48 TYR CA . 27995 1 141 . 1 . 1 48 48 TYR CB C 13 38.23 0.3 . 1 . . . . . 48 TYR CB . 27995 1 142 . 1 . 1 48 48 TYR N N 15 119.039 0.2 . 1 . . . . . 48 TYR N . 27995 1 143 . 1 . 1 49 49 ALA H H 1 7.688 0.020 . 1 . . . . . 49 ALA H . 27995 1 144 . 1 . 1 49 49 ALA CA C 13 53.443 0.3 . 1 . . . . . 49 ALA CA . 27995 1 145 . 1 . 1 49 49 ALA CB C 13 18.773 0.3 . 1 . . . . . 49 ALA CB . 27995 1 146 . 1 . 1 49 49 ALA N N 15 123.352 0.2 . 1 . . . . . 49 ALA N . 27995 1 147 . 1 . 1 50 50 ILE H H 1 7.854 0.020 . 1 . . . . . 50 ILE H . 27995 1 148 . 1 . 1 50 50 ILE CA C 13 62.388 0.3 . 1 . . . . . 50 ILE CA . 27995 1 149 . 1 . 1 50 50 ILE CB C 13 38.557 0.3 . 1 . . . . . 50 ILE CB . 27995 1 150 . 1 . 1 50 50 ILE N N 15 118.37 0.2 . 1 . . . . . 50 ILE N . 27995 1 151 . 1 . 1 51 51 SER H H 1 7.953 0.020 . 1 . . . . . 51 SER H . 27995 1 152 . 1 . 1 51 51 SER CA C 13 59.334 0.3 . 1 . . . . . 51 SER CA . 27995 1 153 . 1 . 1 51 51 SER CB C 13 63.628 0.3 . 1 . . . . . 51 SER CB . 27995 1 154 . 1 . 1 51 51 SER N N 15 118.308 0.2 . 1 . . . . . 51 SER N . 27995 1 155 . 1 . 1 52 52 LYS H H 1 8.096 0.020 . 1 . . . . . 52 LYS H . 27995 1 156 . 1 . 1 52 52 LYS CA C 13 56.269 0.3 . 1 . . . . . 52 LYS CA . 27995 1 157 . 1 . 1 52 52 LYS CB C 13 30.821 0.3 . 1 . . . . . 52 LYS CB . 27995 1 158 . 1 . 1 52 52 LYS N N 15 122.797 0.2 . 1 . . . . . 52 LYS N . 27995 1 159 . 1 . 1 54 54 GLY H H 1 8.22 0.020 . 1 . . . . . 54 GLY H . 27995 1 160 . 1 . 1 54 54 GLY CA C 13 44.606 0.3 . 1 . . . . . 54 GLY CA . 27995 1 161 . 1 . 1 54 54 GLY N N 15 109.755 0.2 . 1 . . . . . 54 GLY N . 27995 1 162 . 1 . 1 56 56 GLY H H 1 8.445 0.020 . 1 . . . . . 56 GLY H . 27995 1 163 . 1 . 1 56 56 GLY CA C 13 45.482 0.3 . 1 . . . . . 56 GLY CA . 27995 1 164 . 1 . 1 56 56 GLY N N 15 110.166 0.2 . 1 . . . . . 56 GLY N . 27995 1 165 . 1 . 1 57 57 GLU H H 1 7.8 0.020 . 1 . . . . . 57 GLU H . 27995 1 166 . 1 . 1 57 57 GLU CA C 13 56.642 0.3 . 1 . . . . . 57 GLU CA . 27995 1 167 . 1 . 1 57 57 GLU CB C 13 30.591 0.3 . 1 . . . . . 57 GLU CB . 27995 1 168 . 1 . 1 57 57 GLU N N 15 120.15 0.2 . 1 . . . . . 57 GLU N . 27995 1 169 . 1 . 1 58 58 LYS H H 1 8.328 0.020 . 1 . . . . . 58 LYS H . 27995 1 170 . 1 . 1 58 58 LYS CA C 13 55.663 0.3 . 1 . . . . . 58 LYS CA . 27995 1 171 . 1 . 1 58 58 LYS CB C 13 32.811 0.3 . 1 . . . . . 58 LYS CB . 27995 1 172 . 1 . 1 58 58 LYS N N 15 122.056 0.2 . 1 . . . . . 58 LYS N . 27995 1 173 . 1 . 1 61 61 LEU H H 1 7.828 0.020 . 1 . . . . . 61 LEU H . 27995 1 174 . 1 . 1 61 61 LEU CA C 13 55.219 0.3 . 1 . . . . . 61 LEU CA . 27995 1 175 . 1 . 1 61 61 LEU CB C 13 42.557 0.3 . 1 . . . . . 61 LEU CB . 27995 1 176 . 1 . 1 61 61 LEU N N 15 121.994 0.2 . 1 . . . . . 61 LEU N . 27995 1 177 . 1 . 1 62 62 HIS H H 1 8.238 0.020 . 1 . . . . . 62 HIS H . 27995 1 178 . 1 . 1 62 62 HIS CA C 13 55.158 0.3 . 1 . . . . . 62 HIS CA . 27995 1 179 . 1 . 1 62 62 HIS CB C 13 30.018 0.3 . 1 . . . . . 62 HIS CB . 27995 1 180 . 1 . 1 62 62 HIS N N 15 119.865 0.2 . 1 . . . . . 62 HIS N . 27995 1 181 . 1 . 1 63 63 ALA H H 1 8.196 0.020 . 1 . . . . . 63 ALA H . 27995 1 182 . 1 . 1 63 63 ALA CA C 13 52.464 0.3 . 1 . . . . . 63 ALA CA . 27995 1 183 . 1 . 1 63 63 ALA CB C 13 19.492 0.3 . 1 . . . . . 63 ALA CB . 27995 1 184 . 1 . 1 63 63 ALA N N 15 125.702 0.2 . 1 . . . . . 63 ALA N . 27995 1 185 . 1 . 1 64 64 ALA H H 1 8.297 0.020 . 1 . . . . . 64 ALA H . 27995 1 186 . 1 . 1 64 64 ALA CA C 13 52.725 0.3 . 1 . . . . . 64 ALA CA . 27995 1 187 . 1 . 1 64 64 ALA CB C 13 19.165 0.3 . 1 . . . . . 64 ALA CB . 27995 1 188 . 1 . 1 64 64 ALA N N 15 123.868 0.2 . 1 . . . . . 64 ALA N . 27995 1 189 . 1 . 1 65 65 THR H H 1 7.969 0.020 . 1 . . . . . 65 THR H . 27995 1 190 . 1 . 1 65 65 THR CA C 13 61.702 0.3 . 1 . . . . . 65 THR CA . 27995 1 191 . 1 . 1 65 65 THR CB C 13 69.859 0.3 . 1 . . . . . 65 THR CB . 27995 1 192 . 1 . 1 65 65 THR N N 15 112.357 0.2 . 1 . . . . . 65 THR N . 27995 1 193 . 1 . 1 66 66 ASP H H 1 8.19 0.020 . 1 . . . . . 66 ASP H . 27995 1 194 . 1 . 1 66 66 ASP CA C 13 54.602 0.3 . 1 . . . . . 66 ASP CA . 27995 1 195 . 1 . 1 66 66 ASP CB C 13 41.012 0.3 . 1 . . . . . 66 ASP CB . 27995 1 196 . 1 . 1 66 66 ASP N N 15 122.33 0.2 . 1 . . . . . 66 ASP N . 27995 1 197 . 1 . 1 67 67 TPO H H 1 7.967 0.020 . 1 . . . . . 67 TPO H . 27995 1 198 . 1 . 1 67 67 TPO CA C 13 61.725 0.3 . 1 . . . . . 67 TPO CA . 27995 1 199 . 1 . 1 67 67 TPO CB C 13 69.797 0.3 . 1 . . . . . 67 TPO CB . 27995 1 200 . 1 . 1 67 67 TPO N N 15 113.721 0.2 . 1 . . . . . 67 TPO N . 27995 1 201 . 1 . 1 68 68 TPO H H 1 8.715 0.020 . 1 . . . . . 68 TPO H . 27995 1 202 . 1 . 1 68 68 TPO CA C 13 60.13 0.3 . 1 . . . . . 68 TPO CA . 27995 1 203 . 1 . 1 68 68 TPO CB C 13 72.705 0.3 . 1 . . . . . 68 TPO CB . 27995 1 204 . 1 . 1 68 68 TPO N N 15 122.964 0.2 . 1 . . . . . 68 TPO N . 27995 1 205 . 1 . 1 70 70 SER H H 1 8.301 0.020 . 1 . . . . . 70 SER H . 27995 1 206 . 1 . 1 70 70 SER CA C 13 58.671 0.3 . 1 . . . . . 70 SER CA . 27995 1 207 . 1 . 1 70 70 SER CB C 13 63.743 0.3 . 1 . . . . . 70 SER CB . 27995 1 208 . 1 . 1 70 70 SER N N 15 116.723 0.2 . 1 . . . . . 70 SER N . 27995 1 209 . 1 . 1 71 71 VAL H H 1 8.014 0.020 . 1 . . . . . 71 VAL H . 27995 1 210 . 1 . 1 71 71 VAL CA C 13 62.554 0.3 . 1 . . . . . 71 VAL CA . 27995 1 211 . 1 . 1 71 71 VAL CB C 13 33.072 0.3 . 1 . . . . . 71 VAL CB . 27995 1 212 . 1 . 1 71 71 VAL N N 15 122.244 0.2 . 1 . . . . . 71 VAL N . 27995 1 213 . 1 . 1 72 72 VAL H H 1 8.165 0.020 . 1 . . . . . 72 VAL H . 27995 1 214 . 1 . 1 72 72 VAL CA C 13 61.931 0.3 . 1 . . . . . 72 VAL CA . 27995 1 215 . 1 . 1 72 72 VAL CB C 13 32.985 0.3 . 1 . . . . . 72 VAL CB . 27995 1 216 . 1 . 1 72 72 VAL N N 15 125.639 0.2 . 1 . . . . . 72 VAL N . 27995 1 217 . 1 . 1 73 73 ILE H H 1 8.283 0.020 . 1 . . . . . 73 ILE H . 27995 1 218 . 1 . 1 73 73 ILE CA C 13 60.625 0.3 . 1 . . . . . 73 ILE CA . 27995 1 219 . 1 . 1 73 73 ILE CB C 13 38.687 0.3 . 1 . . . . . 73 ILE CB . 27995 1 220 . 1 . 1 73 73 ILE N N 15 126.839 0.2 . 1 . . . . . 73 ILE N . 27995 1 221 . 1 . 1 74 74 THR H H 1 8.223 0.020 . 1 . . . . . 74 THR H . 27995 1 222 . 1 . 1 74 74 THR CA C 13 62.061 0.3 . 1 . . . . . 74 THR CA . 27995 1 223 . 1 . 1 74 74 THR CB C 13 69.896 0.3 . 1 . . . . . 74 THR CB . 27995 1 224 . 1 . 1 74 74 THR N N 15 120.635 0.2 . 1 . . . . . 74 THR N . 27995 1 225 . 1 . 1 75 75 VAL H H 1 8.199 0.020 . 1 . . . . . 75 VAL H . 27995 1 226 . 1 . 1 75 75 VAL CA C 13 62.199 0.3 . 1 . . . . . 75 VAL CA . 27995 1 227 . 1 . 1 75 75 VAL CB C 13 32.797 0.3 . 1 . . . . . 75 VAL CB . 27995 1 228 . 1 . 1 75 75 VAL N N 15 123.909 0.2 . 1 . . . . . 75 VAL N . 27995 1 229 . 1 . 1 76 76 CYS H H 1 8.431 0.020 . 1 . . . . . 76 CYS H . 27995 1 230 . 1 . 1 76 76 CYS CA C 13 58.505 0.3 . 1 . . . . . 76 CYS CA . 27995 1 231 . 1 . 1 76 76 CYS CB C 13 28.306 0.3 . 1 . . . . . 76 CYS CB . 27995 1 232 . 1 . 1 76 76 CYS N N 15 124.293 0.2 . 1 . . . . . 76 CYS N . 27995 1 233 . 1 . 1 77 77 GLU H H 1 8.571 0.020 . 1 . . . . . 77 GLU H . 27995 1 234 . 1 . 1 77 77 GLU CA C 13 57.321 0.3 . 1 . . . . . 77 GLU CA . 27995 1 235 . 1 . 1 77 77 GLU CB C 13 30.395 0.3 . 1 . . . . . 77 GLU CB . 27995 1 236 . 1 . 1 77 77 GLU N N 15 124.578 0.2 . 1 . . . . . 77 GLU N . 27995 1 237 . 1 . 1 78 78 SER H H 1 8.255 0.020 . 1 . . . . . 78 SER H . 27995 1 238 . 1 . 1 78 78 SER CA C 13 58.671 0.3 . 1 . . . . . 78 SER CA . 27995 1 239 . 1 . 1 78 78 SER CB C 13 63.942 0.3 . 1 . . . . . 78 SER CB . 27995 1 240 . 1 . 1 78 78 SER N N 15 116.472 0.2 . 1 . . . . . 78 SER N . 27995 1 241 . 1 . 1 79 79 ASP H H 1 8.23 0.020 . 1 . . . . . 79 ASP H . 27995 1 242 . 1 . 1 79 79 ASP CA C 13 54.879 0.3 . 1 . . . . . 79 ASP CA . 27995 1 243 . 1 . 1 79 79 ASP CB C 13 40.711 0.3 . 1 . . . . . 79 ASP CB . 27995 1 244 . 1 . 1 79 79 ASP N N 15 122.509 0.2 . 1 . . . . . 79 ASP N . 27995 1 245 . 1 . 1 83 83 GLU H H 1 8.224 0.020 . 1 . . . . . 83 GLU H . 27995 1 246 . 1 . 1 83 83 GLU CA C 13 57.622 0.3 . 1 . . . . . 83 GLU CA . 27995 1 247 . 1 . 1 83 83 GLU CB C 13 30.004 0.3 . 1 . . . . . 83 GLU CB . 27995 1 248 . 1 . 1 83 83 GLU N N 15 121.674 0.2 . 1 . . . . . 83 GLU N . 27995 1 249 . 1 . 1 85 85 GLU H H 1 8.188 0.020 . 1 . . . . . 85 GLU H . 27995 1 250 . 1 . 1 85 85 GLU CA C 13 57.817 0.3 . 1 . . . . . 85 GLU CA . 27995 1 251 . 1 . 1 85 85 GLU CB C 13 30.079 0.3 . 1 . . . . . 85 GLU CB . 27995 1 252 . 1 . 1 85 85 GLU N N 15 121.345 0.2 . 1 . . . . . 85 GLU N . 27995 1 253 . 1 . 1 86 86 GLU H H 1 8.25 0.020 . 1 . . . . . 86 GLU H . 27995 1 254 . 1 . 1 86 86 GLU CA C 13 57.913 0.3 . 1 . . . . . 86 GLU CA . 27995 1 255 . 1 . 1 86 86 GLU CB C 13 29.894 0.3 . 1 . . . . . 86 GLU CB . 27995 1 256 . 1 . 1 86 86 GLU N N 15 121.304 0.2 . 1 . . . . . 86 GLU N . 27995 1 257 . 1 . 1 87 87 GLU H H 1 8.135 0.020 . 1 . . . . . 87 GLU H . 27995 1 258 . 1 . 1 87 87 GLU CA C 13 58.013 0.3 . 1 . . . . . 87 GLU CA . 27995 1 259 . 1 . 1 87 87 GLU CB C 13 29.612 0.3 . 1 . . . . . 87 GLU CB . 27995 1 260 . 1 . 1 87 87 GLU N N 15 121.213 0.2 . 1 . . . . . 87 GLU N . 27995 1 261 . 1 . 1 88 88 MET H H 1 8.035 0.020 . 1 . . . . . 88 MET H . 27995 1 262 . 1 . 1 88 88 MET CA C 13 57.676 0.3 . 1 . . . . . 88 MET CA . 27995 1 263 . 1 . 1 88 88 MET CB C 13 32.419 0.3 . 1 . . . . . 88 MET CB . 27995 1 264 . 1 . 1 88 88 MET N N 15 119.227 0.2 . 1 . . . . . 88 MET N . 27995 1 265 . 1 . 1 89 89 GLU H H 1 7.996 0.020 . 1 . . . . . 89 GLU H . 27995 1 266 . 1 . 1 89 89 GLU CA C 13 58.268 0.3 . 1 . . . . . 89 GLU CA . 27995 1 267 . 1 . 1 89 89 GLU CB C 13 29.416 0.3 . 1 . . . . . 89 GLU CB . 27995 1 268 . 1 . 1 89 89 GLU N N 15 119.952 0.2 . 1 . . . . . 89 GLU N . 27995 1 269 . 1 . 1 90 90 ARG H H 1 7.854 0.020 . 1 . . . . . 90 ARG H . 27995 1 270 . 1 . 1 90 90 ARG CA C 13 58.363 0.3 . 1 . . . . . 90 ARG CA . 27995 1 271 . 1 . 1 90 90 ARG CB C 13 30.33 0.3 . 1 . . . . . 90 ARG CB . 27995 1 272 . 1 . 1 90 90 ARG N N 15 119.52 0.2 . 1 . . . . . 90 ARG N . 27995 1 273 . 1 . 1 91 91 MET H H 1 7.79 0.020 . 1 . . . . . 91 MET H . 27995 1 274 . 1 . 1 91 91 MET CA C 13 56.279 0.3 . 1 . . . . . 91 MET CA . 27995 1 275 . 1 . 1 91 91 MET CB C 13 32.55 0.3 . 1 . . . . . 91 MET CB . 27995 1 276 . 1 . 1 91 91 MET N N 15 117.425 0.2 . 1 . . . . . 91 MET N . 27995 1 277 . 1 . 1 92 92 ARG H H 1 7.68 0.020 . 1 . . . . . 92 ARG H . 27995 1 278 . 1 . 1 92 92 ARG CA C 13 56.634 0.3 . 1 . . . . . 92 ARG CA . 27995 1 279 . 1 . 1 92 92 ARG CB C 13 30.787 0.3 . 1 . . . . . 92 ARG CB . 27995 1 280 . 1 . 1 92 92 ARG N N 15 119.631 0.2 . 1 . . . . . 92 ARG N . 27995 1 281 . 1 . 1 93 93 ARG H H 1 7.799 0.020 . 1 . . . . . 93 ARG H . 27995 1 282 . 1 . 1 93 93 ARG CA C 13 54.338 0.3 . 1 . . . . . 93 ARG CA . 27995 1 283 . 1 . 1 93 93 ARG CB C 13 30.395 0.3 . 1 . . . . . 93 ARG CB . 27995 1 284 . 1 . 1 93 93 ARG N N 15 122.168 0.2 . 1 . . . . . 93 ARG N . 27995 1 285 . 1 . 1 95 95 LYS H H 1 8.322 0.020 . 1 . . . . . 95 LYS H . 27995 1 286 . 1 . 1 95 95 LYS CA C 13 54.422 0.3 . 1 . . . . . 95 LYS CA . 27995 1 287 . 1 . 1 95 95 LYS CB C 13 32.241 0.3 . 1 . . . . . 95 LYS CB . 27995 1 288 . 1 . 1 95 95 LYS N N 15 123.151 0.2 . 1 . . . . . 95 LYS N . 27995 1 289 . 1 . 1 97 97 LYS H H 1 8.261 0.020 . 1 . . . . . 97 LYS H . 27995 1 290 . 1 . 1 97 97 LYS CA C 13 56.381 0.3 . 1 . . . . . 97 LYS CA . 27995 1 291 . 1 . 1 97 97 LYS CB C 13 32.876 0.3 . 1 . . . . . 97 LYS CB . 27995 1 292 . 1 . 1 97 97 LYS N N 15 122.188 0.2 . 1 . . . . . 97 LYS N . 27995 1 293 . 1 . 1 98 98 ILE H H 1 8.078 0.020 . 1 . . . . . 98 ILE H . 27995 1 294 . 1 . 1 98 98 ILE CA C 13 60.886 0.3 . 1 . . . . . 98 ILE CA . 27995 1 295 . 1 . 1 98 98 ILE CB C 13 38.622 0.3 . 1 . . . . . 98 ILE CB . 27995 1 296 . 1 . 1 98 98 ILE N N 15 123.202 0.2 . 1 . . . . . 98 ILE N . 27995 1 297 . 1 . 1 99 99 ILE H H 1 8.207 0.020 . 1 . . . . . 99 ILE H . 27995 1 298 . 1 . 1 99 99 ILE CA C 13 60.92 0.3 . 1 . . . . . 99 ILE CA . 27995 1 299 . 1 . 1 99 99 ILE CB C 13 38.507 0.3 . 1 . . . . . 99 ILE CB . 27995 1 300 . 1 . 1 99 99 ILE N N 15 126.594 0.2 . 1 . . . . . 99 ILE N . 27995 1 301 . 1 . 1 100 100 GLN H H 1 8.409 0.020 . 1 . . . . . 100 GLN H . 27995 1 302 . 1 . 1 100 100 GLN CA C 13 55.663 0.3 . 1 . . . . . 100 GLN CA . 27995 1 303 . 1 . 1 100 100 GLN CB C 13 29.742 0.3 . 1 . . . . . 100 GLN CB . 27995 1 304 . 1 . 1 100 100 GLN N N 15 125.708 0.2 . 1 . . . . . 100 GLN N . 27995 1 305 . 1 . 1 101 101 THR H H 1 8.127 0.020 . 1 . . . . . 101 THR H . 27995 1 306 . 1 . 1 101 101 THR CA C 13 62.151 0.3 . 1 . . . . . 101 THR CA . 27995 1 307 . 1 . 1 101 101 THR CB C 13 69.797 0.3 . 1 . . . . . 101 THR CB . 27995 1 308 . 1 . 1 101 101 THR N N 15 116.93 0.2 . 1 . . . . . 101 THR N . 27995 1 309 . 1 . 1 102 102 ARG H H 1 8.246 0.020 . 1 . . . . . 102 ARG H . 27995 1 310 . 1 . 1 102 102 ARG CA C 13 55.989 0.3 . 1 . . . . . 102 ARG CA . 27995 1 311 . 1 . 1 102 102 ARG CB C 13 30.983 0.3 . 1 . . . . . 102 ARG CB . 27995 1 312 . 1 . 1 102 102 ARG N N 15 123.899 0.2 . 1 . . . . . 102 ARG N . 27995 1 313 . 1 . 1 103 103 ARG H H 1 8.334 0.020 . 1 . . . . . 103 ARG H . 27995 1 314 . 1 . 1 103 103 ARG CA C 13 54.172 0.3 . 1 . . . . . 103 ARG CA . 27995 1 315 . 1 . 1 103 103 ARG CB C 13 30.199 0.3 . 1 . . . . . 103 ARG CB . 27995 1 316 . 1 . 1 103 103 ARG N N 15 124.566 0.2 . 1 . . . . . 103 ARG N . 27995 1 317 . 1 . 1 105 105 GLU H H 1 8.416 0.020 . 1 . . . . . 105 GLU H . 27995 1 318 . 1 . 1 105 105 GLU CA C 13 56.634 0.3 . 1 . . . . . 105 GLU CA . 27995 1 319 . 1 . 1 105 105 GLU CB C 13 30.199 0.3 . 1 . . . . . 105 GLU CB . 27995 1 320 . 1 . 1 105 105 GLU N N 15 120.676 0.2 . 1 . . . . . 105 GLU N . 27995 1 321 . 1 . 1 106 106 TYR H H 1 8.04 0.020 . 1 . . . . . 106 TYR H . 27995 1 322 . 1 . 1 106 106 TYR CA C 13 57.622 0.3 . 1 . . . . . 106 TYR CA . 27995 1 323 . 1 . 1 106 106 TYR CB C 13 39.079 0.3 . 1 . . . . . 106 TYR CB . 27995 1 324 . 1 . 1 106 106 TYR N N 15 121.66 0.2 . 1 . . . . . 106 TYR N . 27995 1 325 . 1 . 1 107 107 TPO H H 1 7.855 0.020 . 1 . . . . . 107 TPO H . 27995 1 326 . 1 . 1 107 107 TPO CA C 13 59.381 0.3 . 1 . . . . . 107 TPO CA . 27995 1 327 . 1 . 1 107 107 TPO CB C 13 70.092 0.3 . 1 . . . . . 107 TPO CB . 27995 1 328 . 1 . 1 107 107 TPO N N 15 120.851 0.2 . 1 . . . . . 107 TPO N . 27995 1 329 . 1 . 1 109 109 ILE H H 1 7.972 0.020 . 1 . . . . . 109 ILE H . 27995 1 330 . 1 . 1 109 109 ILE CA C 13 61.417 0.3 . 1 . . . . . 109 ILE CA . 27995 1 331 . 1 . 1 109 109 ILE CB C 13 38.818 0.3 . 1 . . . . . 109 ILE CB . 27995 1 332 . 1 . 1 109 109 ILE N N 15 120.879 0.2 . 1 . . . . . 109 ILE N . 27995 1 333 . 1 . 1 110 110 HIS H H 1 8.269 0.020 . 1 . . . . . 110 HIS H . 27995 1 334 . 1 . 1 110 110 HIS CA C 13 55.663 0.3 . 1 . . . . . 110 HIS CA . 27995 1 335 . 1 . 1 110 110 HIS CB C 13 30.395 0.3 . 1 . . . . . 110 HIS CB . 27995 1 336 . 1 . 1 110 110 HIS N N 15 123.434 0.2 . 1 . . . . . 110 HIS N . 27995 1 337 . 1 . 1 111 111 LEU H H 1 8.179 0.020 . 1 . . . . . 111 LEU H . 27995 1 338 . 1 . 1 111 111 LEU CA C 13 55.336 0.3 . 1 . . . . . 111 LEU CA . 27995 1 339 . 1 . 1 111 111 LEU CB C 13 42.409 0.3 . 1 . . . . . 111 LEU CB . 27995 1 340 . 1 . 1 111 111 LEU N N 15 125.231 0.2 . 1 . . . . . 111 LEU N . 27995 1 341 . 1 . 1 112 112 SER H H 1 7.719 0.020 . 1 . . . . . 112 SER H . 27995 1 342 . 1 . 1 112 112 SER CA C 13 60.186 0.3 . 1 . . . . . 112 SER CA . 27995 1 343 . 1 . 1 112 112 SER CB C 13 64.804 0.3 . 1 . . . . . 112 SER CB . 27995 1 344 . 1 . 1 112 112 SER N N 15 121.847 0.2 . 1 . . . . . 112 SER N . 27995 1 stop_ save_