################################### # 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 51066 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assignment of S100A8 in Calprotectin in the Presence of Excess Ca(II) Ions' _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' . . . 51066 1 2 '2D 1H-15N HSQC' . . . 51066 1 3 '2D 1H-15N HSQC' . . . 51066 1 4 '2D 1H-15N HSQC' . . . 51066 1 5 '2D 1H-15N TROSY' . . . 51066 1 6 '2D H(N)CACB' . . . 51066 1 7 '2D H(N)CO' . . . 51066 1 8 '2D H(N)CACB' . . . 51066 1 9 '2D H(N)CO' . . . 51066 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 . . 51066 1 2 $software_2 . . 51066 1 4 $software_4 . . 51066 1 5 $software_5 . . 51066 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 1 1 MET CB C 13 26.997 . . . . . . . . 1 M CB . 51066 1 2 . 1 . 1 2 2 LEU H H 1 8.069 . . . . . . . . 2 L H . 51066 1 3 . 1 . 1 2 2 LEU CA C 13 51.885 . . . . . . . . 2 L CA . 51066 1 4 . 1 . 1 2 2 LEU CB C 13 39.307 . . . . . . . . 2 L CB . 51066 1 5 . 1 . 1 2 2 LEU N N 15 123.625 . . . . . . . . 2 L N . 51066 1 6 . 1 . 1 3 3 THR H H 1 9.35 . . . . . . . . 3 T H . 51066 1 7 . 1 . 1 3 3 THR CA C 13 57.695 . . . . . . . . 3 T CA . 51066 1 8 . 1 . 1 3 3 THR CB C 13 67.094 . . . . . . . . 3 T CB . 51066 1 9 . 1 . 1 3 3 THR N N 15 114.079 . . . . . . . . 3 T N . 51066 1 10 . 1 . 1 4 4 GLU H H 1 8.848 . . . . . . . . 4 E H . 51066 1 11 . 1 . 1 4 4 GLU CA C 13 56.883 . . . . . . . . 4 E CA . 51066 1 12 . 1 . 1 4 4 GLU CB C 13 25.253 . . . . . . . . 4 E CB . 51066 1 13 . 1 . 1 4 4 GLU N N 15 119.651 . . . . . . . . 4 E N . 51066 1 14 . 1 . 1 5 5 LEU H H 1 8.815 . . . . . . . . 5 L H . 51066 1 15 . 1 . 1 5 5 LEU CA C 13 55.073 . . . . . . . . 5 L CA . 51066 1 16 . 1 . 1 5 5 LEU CB C 13 37.785 . . . . . . . . 5 L CB . 51066 1 17 . 1 . 1 5 5 LEU N N 15 121.672 . . . . . . . . 5 L N . 51066 1 18 . 1 . 1 6 6 GLU H H 1 7.542 . . . . . . . . 6 E H . 51066 1 19 . 1 . 1 6 6 GLU CA C 13 56.128 . . . . . . . . 6 E CA . 51066 1 20 . 1 . 1 6 6 GLU CB C 13 26.709 . . . . . . . . 6 E CB . 51066 1 21 . 1 . 1 6 6 GLU N N 15 119.366 . . . . . . . . 6 E N . 51066 1 22 . 1 . 1 7 7 LYS H H 1 8.674 . . . . . . . . 7 K H . 51066 1 23 . 1 . 1 7 7 LYS CA C 13 56.988 . . . . . . . . 7 K CA . 51066 1 24 . 1 . 1 7 7 LYS CB C 13 29.159 . . . . . . . . 7 K CB . 51066 1 25 . 1 . 1 7 7 LYS N N 15 116.229 . . . . . . . . 7 K N . 51066 1 26 . 1 . 1 8 8 ALA H H 1 7.962 . . . . . . . . 8 A H . 51066 1 27 . 1 . 1 8 8 ALA CA C 13 52.249 . . . . . . . . 8 A CA . 51066 1 28 . 1 . 1 8 8 ALA CB C 13 14.441 . . . . . . . . 8 A CB . 51066 1 29 . 1 . 1 8 8 ALA N N 15 124.307 . . . . . . . . 8 A N . 51066 1 30 . 1 . 1 9 9 LEU H H 1 7.77 . . . . . . . . 9 L H . 51066 1 31 . 1 . 1 9 9 LEU CA C 13 54.891 . . . . . . . . 9 L CA . 51066 1 32 . 1 . 1 9 9 LEU CB C 13 35.055 . . . . . . . . 9 L CB . 51066 1 33 . 1 . 1 9 9 LEU N N 15 116.967 . . . . . . . . 9 L N . 51066 1 34 . 1 . 1 10 10 ASN H H 1 8.014 . . . . . . . . 10 N H . 51066 1 35 . 1 . 1 10 10 ASN CA C 13 52.01 . . . . . . . . 10 N CA . 51066 1 36 . 1 . 1 10 10 ASN CB C 13 34.134 . . . . . . . . 10 N CB . 51066 1 37 . 1 . 1 10 10 ASN N N 15 116.831 . . . . . . . . 10 N N . 51066 1 38 . 1 . 1 11 11 SER H H 1 8.29 . . . . . . . . 11 S H . 51066 1 39 . 1 . 1 11 11 SER CA C 13 56.733 . . . . . . . . 11 S CA . 51066 1 40 . 1 . 1 11 11 SER CB C 13 58.638 . . . . . . . . 11 S CB . 51066 1 41 . 1 . 1 11 11 SER N N 15 117.309 . . . . . . . . 11 S N . 51066 1 42 . 1 . 1 12 12 ILE H H 1 7.751 . . . . . . . . 12 I H . 51066 1 43 . 1 . 1 12 12 ILE CA C 13 63.528 . . . . . . . . 12 I CA . 51066 1 44 . 1 . 1 12 12 ILE CB C 13 33.949 . . . . . . . . 12 I CB . 51066 1 45 . 1 . 1 12 12 ILE N N 15 122.757 . . . . . . . . 12 I N . 51066 1 46 . 1 . 1 13 13 ILE H H 1 7.093 . . . . . . . . 13 I H . 51066 1 47 . 1 . 1 13 13 ILE CA C 13 62.607 . . . . . . . . 13 I CA . 51066 1 48 . 1 . 1 13 13 ILE CB C 13 34.283 . . . . . . . . 13 I CB . 51066 1 49 . 1 . 1 13 13 ILE N N 15 118.361 . . . . . . . . 13 I N . 51066 1 50 . 1 . 1 14 14 ASP H H 1 7.443 . . . . . . . . 14 D H . 51066 1 51 . 1 . 1 14 14 ASP CA C 13 54.791 . . . . . . . . 14 D CA . 51066 1 52 . 1 . 1 14 14 ASP CB C 13 37.748 . . . . . . . . 14 D CB . 51066 1 53 . 1 . 1 14 14 ASP N N 15 119.772 . . . . . . . . 14 D N . 51066 1 54 . 1 . 1 15 15 VAL H H 1 8.589 . . . . . . . . 15 V H . 51066 1 55 . 1 . 1 15 15 VAL CA C 13 63.873 . . . . . . . . 15 V CA . 51066 1 56 . 1 . 1 15 15 VAL CB C 13 27.57 . . . . . . . . 15 V CB . 51066 1 57 . 1 . 1 15 15 VAL N N 15 120.113 . . . . . . . . 15 V N . 51066 1 58 . 1 . 1 16 16 TYR H H 1 7.477 . . . . . . . . 16 Y H . 51066 1 59 . 1 . 1 16 16 TYR CA C 13 59.371 . . . . . . . . 16 Y CA . 51066 1 60 . 1 . 1 16 16 TYR CB C 13 34.934 . . . . . . . . 16 Y CB . 51066 1 61 . 1 . 1 16 16 TYR N N 15 118.399 . . . . . . . . 16 Y N . 51066 1 62 . 1 . 1 17 17 HIS H H 1 8.136 . . . . . . . . 17 H H . 51066 1 63 . 1 . 1 17 17 HIS CA C 13 54.987 . . . . . . . . 17 H CA . 51066 1 64 . 1 . 1 17 17 HIS CB C 13 26.097 . . . . . . . . 17 H CB . 51066 1 65 . 1 . 1 17 17 HIS N N 15 114.815 . . . . . . . . 17 H N . 51066 1 66 . 1 . 1 20 20 SER H H 1 7.187 . . . . . . . . 20 S H . 51066 1 67 . 1 . 1 20 20 SER CA C 13 55.072 . . . . . . . . 20 S CA . 51066 1 68 . 1 . 1 20 20 SER CB C 13 61.335 . . . . . . . . 20 S CB . 51066 1 69 . 1 . 1 20 20 SER N N 15 113.682 . . . . . . . . 20 S N . 51066 1 70 . 1 . 1 21 21 LEU H H 1 8.918 . . . . . . . . 21 L H . 51066 1 71 . 1 . 1 21 21 LEU CA C 13 51.307 . . . . . . . . 21 L CA . 51066 1 72 . 1 . 1 21 21 LEU CB C 13 41.24 . . . . . . . . 21 L CB . 51066 1 73 . 1 . 1 21 21 LEU N N 15 122.482 . . . . . . . . 21 L N . 51066 1 74 . 1 . 1 22 22 ILE H H 1 8.231 . . . . . . . . 22 I H . 51066 1 75 . 1 . 1 22 22 ILE CA C 13 58.014 . . . . . . . . 22 I CA . 51066 1 76 . 1 . 1 22 22 ILE CB C 13 34.901 . . . . . . . . 22 I CB . 51066 1 77 . 1 . 1 22 22 ILE N N 15 122.726 . . . . . . . . 22 I N . 51066 1 78 . 1 . 1 25 25 ASN CA C 13 50.3 . . . . . . . . 25 N CA . 51066 1 79 . 1 . 1 25 25 ASN CB C 13 35.512 . . . . . . . . 25 N CB . 51066 1 80 . 1 . 1 26 26 PHE H H 1 7.876 . . . . . . . . 26 F H . 51066 1 81 . 1 . 1 26 26 PHE CA C 13 53.677 . . . . . . . . 26 F CA . 51066 1 82 . 1 . 1 26 26 PHE CB C 13 37.807 . . . . . . . . 26 F CB . 51066 1 83 . 1 . 1 26 26 PHE N N 15 119.12 . . . . . . . . 26 F N . 51066 1 84 . 1 . 1 27 27 HIS CA C 13 53.041 . . . . . . . . 27 H CA . 51066 1 85 . 1 . 1 27 27 HIS CB C 13 28.927 . . . . . . . . 27 H CB . 51066 1 86 . 1 . 1 28 28 ALA H H 1 8.6 . . . . . . . . 28 A H . 51066 1 87 . 1 . 1 28 28 ALA CA C 13 48.737 . . . . . . . . 28 A CA . 51066 1 88 . 1 . 1 28 28 ALA CB C 13 19.307 . . . . . . . . 28 A CB . 51066 1 89 . 1 . 1 28 28 ALA N N 15 123.889 . . . . . . . . 28 A N . 51066 1 90 . 1 . 1 29 29 VAL H H 1 7.672 . . . . . . . . 29 V H . 51066 1 91 . 1 . 1 29 29 VAL CA C 13 58.2 . . . . . . . . 29 V CA . 51066 1 92 . 1 . 1 29 29 VAL CB C 13 29.889 . . . . . . . . 29 V CB . 51066 1 93 . 1 . 1 29 29 VAL N N 15 117.885 . . . . . . . . 29 V N . 51066 1 94 . 1 . 1 30 30 TYR H H 1 9.356 . . . . . . . . 30 Y H . 51066 1 95 . 1 . 1 30 30 TYR CA C 13 55.029 . . . . . . . . 30 Y CA . 51066 1 96 . 1 . 1 30 30 TYR CB C 13 34.67 . . . . . . . . 30 Y CB . 51066 1 97 . 1 . 1 30 30 TYR N N 15 127.705 . . . . . . . . 30 Y N . 51066 1 98 . 1 . 1 31 31 ARG H H 1 8.59 . . . . . . . . 31 R H . 51066 1 99 . 1 . 1 31 31 ARG CA C 13 58.623 . . . . . . . . 31 R CA . 51066 1 100 . 1 . 1 31 31 ARG CB C 13 26.064 . . . . . . . . 31 R CB . 51066 1 101 . 1 . 1 31 31 ARG N N 15 122.203 . . . . . . . . 31 R N . 51066 1 102 . 1 . 1 32 32 ASP H H 1 8.997 . . . . . . . . 32 D H . 51066 1 103 . 1 . 1 32 32 ASP CA C 13 54.287 . . . . . . . . 32 D CA . 51066 1 104 . 1 . 1 32 32 ASP CB C 13 36.651 . . . . . . . . 32 D CB . 51066 1 105 . 1 . 1 32 32 ASP N N 15 117.463 . . . . . . . . 32 D N . 51066 1 106 . 1 . 1 33 33 ASP H H 1 7.29 . . . . . . . . 33 D H . 51066 1 107 . 1 . 1 33 33 ASP CA C 13 53.826 . . . . . . . . 33 D CA . 51066 1 108 . 1 . 1 33 33 ASP CB C 13 38.408 . . . . . . . . 33 D CB . 51066 1 109 . 1 . 1 33 33 ASP N N 15 120.11 . . . . . . . . 33 D N . 51066 1 110 . 1 . 1 34 34 LEU H H 1 8.543 . . . . . . . . 34 L H . 51066 1 111 . 1 . 1 34 34 LEU CA C 13 53.916 . . . . . . . . 34 L CA . 51066 1 112 . 1 . 1 34 34 LEU CB C 13 36.961 . . . . . . . . 34 L CB . 51066 1 113 . 1 . 1 34 34 LEU N N 15 121.141 . . . . . . . . 34 L N . 51066 1 114 . 1 . 1 35 35 LYS H H 1 7.707 . . . . . . . . 35 K H . 51066 1 115 . 1 . 1 35 35 LYS CA C 13 57.523 . . . . . . . . 35 K CA . 51066 1 116 . 1 . 1 35 35 LYS CB C 13 28.415 . . . . . . . . 35 K CB . 51066 1 117 . 1 . 1 35 35 LYS N N 15 118.743 . . . . . . . . 35 K N . 51066 1 118 . 1 . 1 36 36 LYS H H 1 7.114 . . . . . . . . 36 K H . 51066 1 119 . 1 . 1 36 36 LYS CA C 13 56.254 . . . . . . . . 36 K CA . 51066 1 120 . 1 . 1 36 36 LYS CB C 13 28.849 . . . . . . . . 36 K CB . 51066 1 121 . 1 . 1 36 36 LYS N N 15 118.187 . . . . . . . . 36 K N . 51066 1 122 . 1 . 1 39 39 GLU H H 1 7.916 . . . . . . . . 39 E H . 51066 1 123 . 1 . 1 39 39 GLU CA C 13 56.094 . . . . . . . . 39 E CA . 51066 1 124 . 1 . 1 39 39 GLU CB C 13 26.113 . . . . . . . . 39 E CB . 51066 1 125 . 1 . 1 39 39 GLU N N 15 120.873 . . . . . . . . 39 E N . 51066 1 126 . 1 . 1 40 40 THR H H 1 7.678 . . . . . . . . 40 T H . 51066 1 127 . 1 . 1 40 40 THR CA C 13 62.144 . . . . . . . . 40 T CA . 51066 1 128 . 1 . 1 40 40 THR CB C 13 67.151 . . . . . . . . 40 T CB . 51066 1 129 . 1 . 1 40 40 THR N N 15 112.072 . . . . . . . . 40 T N . 51066 1 130 . 1 . 1 44 44 GLN CB C 13 24.47 . . . . . . . . 44 Q CB . 51066 1 131 . 1 . 1 52 52 ASP CA C 13 54.454 . . . . . . . . 52 D CA . 51066 1 132 . 1 . 1 52 52 ASP CB C 13 36.645 . . . . . . . . 52 D CB . 51066 1 133 . 1 . 1 53 53 VAL H H 1 7.487 . . . . . . . . 53 V H . 51066 1 134 . 1 . 1 53 53 VAL CA C 13 62.767 . . . . . . . . 53 V CA . 51066 1 135 . 1 . 1 53 53 VAL CB C 13 27.709 . . . . . . . . 53 V CB . 51066 1 136 . 1 . 1 53 53 VAL N N 15 122.763 . . . . . . . . 53 V N . 51066 1 137 . 1 . 1 55 55 PHE CA C 13 60.243 . . . . . . . . 55 F CA . 51066 1 138 . 1 . 1 55 55 PHE CB C 13 35.527 . . . . . . . . 55 F CB . 51066 1 139 . 1 . 1 56 56 LYS H H 1 7.463 . . . . . . . . 56 K H . 51066 1 140 . 1 . 1 56 56 LYS CA C 13 55.801 . . . . . . . . 56 K CA . 51066 1 141 . 1 . 1 56 56 LYS CB C 13 28.782 . . . . . . . . 56 K CB . 51066 1 142 . 1 . 1 56 56 LYS N N 15 115.744 . . . . . . . . 56 K N . 51066 1 143 . 1 . 1 57 57 GLU H H 1 7.732 . . . . . . . . 57 E H . 51066 1 144 . 1 . 1 57 57 GLU CA C 13 55.791 . . . . . . . . 57 E CA . 51066 1 145 . 1 . 1 57 57 GLU CB C 13 26.286 . . . . . . . . 57 E CB . 51066 1 146 . 1 . 1 57 57 GLU N N 15 117.864 . . . . . . . . 57 E N . 51066 1 147 . 1 . 1 58 58 LEU H H 1 8.24 . . . . . . . . 58 L H . 51066 1 148 . 1 . 1 58 58 LEU CA C 13 52.305 . . . . . . . . 58 L CA . 51066 1 149 . 1 . 1 58 58 LEU CB C 13 39.621 . . . . . . . . 58 L CB . 51066 1 150 . 1 . 1 58 58 LEU N N 15 115.705 . . . . . . . . 58 L N . 51066 1 151 . 1 . 1 59 59 ASP H H 1 7.803 . . . . . . . . 59 D H . 51066 1 152 . 1 . 1 59 59 ASP CA C 13 49.773 . . . . . . . . 59 D CA . 51066 1 153 . 1 . 1 59 59 ASP CB C 13 34.644 . . . . . . . . 59 D CB . 51066 1 154 . 1 . 1 59 59 ASP N N 15 117.216 . . . . . . . . 59 D N . 51066 1 155 . 1 . 1 60 60 LYS H H 1 8.148 . . . . . . . . 60 K H . 51066 1 156 . 1 . 1 60 60 LYS CA C 13 55.09 . . . . . . . . 60 K CA . 51066 1 157 . 1 . 1 60 60 LYS CB C 13 29.096 . . . . . . . . 60 K CB . 51066 1 158 . 1 . 1 60 60 LYS N N 15 127.791 . . . . . . . . 60 K N . 51066 1 159 . 1 . 1 61 61 ASN H H 1 7.781 . . . . . . . . 61 N H . 51066 1 160 . 1 . 1 61 61 ASN CA C 13 48.562 . . . . . . . . 61 N CA . 51066 1 161 . 1 . 1 61 61 ASN CB C 13 33.346 . . . . . . . . 61 N CB . 51066 1 162 . 1 . 1 61 61 ASN N N 15 113.516 . . . . . . . . 61 N N . 51066 1 163 . 1 . 1 62 62 THR H H 1 7.569 . . . . . . . . 62 T H . 51066 1 164 . 1 . 1 62 62 THR CA C 13 58.776 . . . . . . . . 62 T CA . 51066 1 165 . 1 . 1 62 62 THR CB C 13 65.85 . . . . . . . . 62 T CB . 51066 1 166 . 1 . 1 62 62 THR N N 15 110.811 . . . . . . . . 62 T N . 51066 1 167 . 1 . 1 63 63 ASP H H 1 8.485 . . . . . . . . 63 D H . 51066 1 168 . 1 . 1 63 63 ASP CA C 13 49.602 . . . . . . . . 63 D CA . 51066 1 169 . 1 . 1 63 63 ASP CB C 13 37.577 . . . . . . . . 63 D CB . 51066 1 170 . 1 . 1 63 63 ASP N N 15 118.714 . . . . . . . . 63 D N . 51066 1 171 . 1 . 1 64 64 GLY H H 1 10.253 . . . . . . . . 64 G H . 51066 1 172 . 1 . 1 64 64 GLY CA C 13 42.894 . . . . . . . . 64 G CA . 51066 1 173 . 1 . 1 64 64 GLY N N 15 112.82 . . . . . . . . 64 G N . 51066 1 174 . 1 . 1 65 65 ALA H H 1 7.947 . . . . . . . . 65 A H . 51066 1 175 . 1 . 1 65 65 ALA CA C 13 47.603 . . . . . . . . 65 A CA . 51066 1 176 . 1 . 1 65 65 ALA CB C 13 19.512 . . . . . . . . 65 A CB . 51066 1 177 . 1 . 1 65 65 ALA N N 15 121.628 . . . . . . . . 65 A N . 51066 1 178 . 1 . 1 66 66 VAL H H 1 9.376 . . . . . . . . 66 V H . 51066 1 179 . 1 . 1 66 66 VAL CA C 13 58.115 . . . . . . . . 66 V CA . 51066 1 180 . 1 . 1 66 66 VAL CB C 13 28.617 . . . . . . . . 66 V CB . 51066 1 181 . 1 . 1 66 66 VAL N N 15 125.636 . . . . . . . . 66 V N . 51066 1 182 . 1 . 1 67 67 ASN H H 1 9.06 . . . . . . . . 67 N H . 51066 1 183 . 1 . 1 67 67 ASN CA C 13 48.81 . . . . . . . . 67 N CA . 51066 1 184 . 1 . 1 67 67 ASN CB C 13 35.24 . . . . . . . . 67 N CB . 51066 1 185 . 1 . 1 67 67 ASN N N 15 129.987 . . . . . . . . 67 N N . 51066 1 186 . 1 . 1 68 68 PHE H H 1 8.906 . . . . . . . . 68 F H . 51066 1 187 . 1 . 1 68 68 PHE CA C 13 59.759 . . . . . . . . 68 F CA . 51066 1 188 . 1 . 1 68 68 PHE CB C 13 35.281 . . . . . . . . 68 F CB . 51066 1 189 . 1 . 1 68 68 PHE N N 15 120.516 . . . . . . . . 68 F N . 51066 1 190 . 1 . 1 69 69 GLN H H 1 8.299 . . . . . . . . 69 Q H . 51066 1 191 . 1 . 1 69 69 GLN CA C 13 56.508 . . . . . . . . 69 Q CA . 51066 1 192 . 1 . 1 69 69 GLN CB C 13 24.538 . . . . . . . . 69 Q CB . 51066 1 193 . 1 . 1 69 69 GLN N N 15 117.006 . . . . . . . . 69 Q N . 51066 1 194 . 1 . 1 70 70 GLU H H 1 8.195 . . . . . . . . 70 E H . 51066 1 195 . 1 . 1 70 70 GLU CA C 13 55.139 . . . . . . . . 70 E CA . 51066 1 196 . 1 . 1 70 70 GLU CB C 13 26.305 . . . . . . . . 70 E CB . 51066 1 197 . 1 . 1 70 70 GLU N N 15 118.883 . . . . . . . . 70 E N . 51066 1 198 . 1 . 1 71 71 PHE H H 1 8.471 . . . . . . . . 71 F H . 51066 1 199 . 1 . 1 71 71 PHE CA C 13 57.248 . . . . . . . . 71 F CA . 51066 1 200 . 1 . 1 71 71 PHE CB C 13 36.006 . . . . . . . . 71 F CB . 51066 1 201 . 1 . 1 71 71 PHE N N 15 121.293 . . . . . . . . 71 F N . 51066 1 202 . 1 . 1 72 72 LEU H H 1 7.619 . . . . . . . . 72 L H . 51066 1 203 . 1 . 1 72 72 LEU CA C 13 54.236 . . . . . . . . 72 L CA . 51066 1 204 . 1 . 1 72 72 LEU CB C 13 37.532 . . . . . . . . 72 L CB . 51066 1 205 . 1 . 1 72 72 LEU N N 15 118.105 . . . . . . . . 72 L N . 51066 1 206 . 1 . 1 73 73 ILE H H 1 7.095 . . . . . . . . 73 I H . 51066 1 207 . 1 . 1 73 73 ILE CA C 13 60.787 . . . . . . . . 73 I CA . 51066 1 208 . 1 . 1 73 73 ILE CB C 13 32.251 . . . . . . . . 73 I CB . 51066 1 209 . 1 . 1 73 73 ILE N N 15 117.651 . . . . . . . . 73 I N . 51066 1 210 . 1 . 1 74 74 LEU H H 1 6.875 . . . . . . . . 74 L H . 51066 1 211 . 1 . 1 74 74 LEU CA C 13 54.796 . . . . . . . . 74 L CA . 51066 1 212 . 1 . 1 74 74 LEU CB C 13 36.778 . . . . . . . . 74 L CB . 51066 1 213 . 1 . 1 74 74 LEU N N 15 120.665 . . . . . . . . 74 L N . 51066 1 214 . 1 . 1 75 75 VAL H H 1 6.656 . . . . . . . . 75 V H . 51066 1 215 . 1 . 1 75 75 VAL CA C 13 63.59 . . . . . . . . 75 V CA . 51066 1 216 . 1 . 1 75 75 VAL CB C 13 27.183 . . . . . . . . 75 V CB . 51066 1 217 . 1 . 1 75 75 VAL N N 15 118.004 . . . . . . . . 75 V N . 51066 1 218 . 1 . 1 76 76 ILE H H 1 8.154 . . . . . . . . 76 I H . 51066 1 219 . 1 . 1 76 76 ILE CA C 13 62.7 . . . . . . . . 76 I CA . 51066 1 220 . 1 . 1 76 76 ILE CB C 13 34.705 . . . . . . . . 76 I CB . 51066 1 221 . 1 . 1 76 76 ILE N N 15 119.406 . . . . . . . . 76 I N . 51066 1 222 . 1 . 1 79 79 GLY H H 1 8.98 . . . . . . . . 79 G H . 51066 1 223 . 1 . 1 79 79 GLY CA C 13 44.532 . . . . . . . . 79 G CA . 51066 1 224 . 1 . 1 79 79 GLY N N 15 109.22 . . . . . . . . 79 G N . 51066 1 225 . 1 . 1 80 80 VAL H H 1 8.876 . . . . . . . . 80 V H . 51066 1 226 . 1 . 1 80 80 VAL CA C 13 64.279 . . . . . . . . 80 V CA . 51066 1 227 . 1 . 1 80 80 VAL CB C 13 28.52 . . . . . . . . 80 V CB . 51066 1 228 . 1 . 1 80 80 VAL N N 15 122.155 . . . . . . . . 80 V N . 51066 1 229 . 1 . 1 81 81 ALA H H 1 8.02 . . . . . . . . 81 A H . 51066 1 230 . 1 . 1 81 81 ALA CA C 13 52.231 . . . . . . . . 81 A CA . 51066 1 231 . 1 . 1 81 81 ALA CB C 13 15.442 . . . . . . . . 81 A CB . 51066 1 232 . 1 . 1 81 81 ALA N N 15 121.521 . . . . . . . . 81 A N . 51066 1 233 . 1 . 1 82 82 ALA H H 1 8.407 . . . . . . . . 82 A H . 51066 1 234 . 1 . 1 82 82 ALA CA C 13 51.742 . . . . . . . . 82 A CA . 51066 1 235 . 1 . 1 82 82 ALA CB C 13 14.869 . . . . . . . . 82 A CB . 51066 1 236 . 1 . 1 82 82 ALA N N 15 121.252 . . . . . . . . 82 A N . 51066 1 237 . 1 . 1 83 83 HIS H H 1 8.309 . . . . . . . . 83 H H . 51066 1 238 . 1 . 1 83 83 HIS CA C 13 57.294 . . . . . . . . 83 H CA . 51066 1 239 . 1 . 1 83 83 HIS CB C 13 26.733 . . . . . . . . 83 H CB . 51066 1 240 . 1 . 1 83 83 HIS N N 15 120.849 . . . . . . . . 83 H N . 51066 1 241 . 1 . 1 84 84 LYS H H 1 7.932 . . . . . . . . 84 K H . 51066 1 242 . 1 . 1 84 84 LYS CA C 13 55.905 . . . . . . . . 84 K CA . 51066 1 243 . 1 . 1 84 84 LYS CB C 13 28.697 . . . . . . . . 84 K CB . 51066 1 244 . 1 . 1 84 84 LYS N N 15 120.342 . . . . . . . . 84 K N . 51066 1 245 . 1 . 1 85 85 LYS H H 1 7.66 . . . . . . . . 85 K H . 51066 1 246 . 1 . 1 85 85 LYS CA C 13 54.894 . . . . . . . . 85 K CA . 51066 1 247 . 1 . 1 85 85 LYS CB C 13 28.63 . . . . . . . . 85 K CB . 51066 1 248 . 1 . 1 85 85 LYS N N 15 118.405 . . . . . . . . 85 K N . 51066 1 249 . 1 . 1 86 86 SER H H 1 7.725 . . . . . . . . 86 S H . 51066 1 250 . 1 . 1 86 86 SER CA C 13 57.261 . . . . . . . . 86 S CA . 51066 1 251 . 1 . 1 86 86 SER CB C 13 60.054 . . . . . . . . 86 S CB . 51066 1 252 . 1 . 1 86 86 SER N N 15 113.729 . . . . . . . . 86 S N . 51066 1 253 . 1 . 1 87 87 HIS H H 1 7.746 . . . . . . . . 87 H H . 51066 1 254 . 1 . 1 87 87 HIS CA C 13 54.083 . . . . . . . . 87 H CA . 51066 1 255 . 1 . 1 87 87 HIS CB C 13 26.992 . . . . . . . . 87 H CB . 51066 1 256 . 1 . 1 87 87 HIS N N 15 119.76 . . . . . . . . 87 H N . 51066 1 257 . 1 . 1 88 88 GLU H H 1 7.879 . . . . . . . . 88 E H . 51066 1 258 . 1 . 1 88 88 GLU CA C 13 54.226 . . . . . . . . 88 E CA . 51066 1 259 . 1 . 1 88 88 GLU CB C 13 26.811 . . . . . . . . 88 E CB . 51066 1 260 . 1 . 1 88 88 GLU N N 15 120.7 . . . . . . . . 88 E N . 51066 1 261 . 1 . 1 89 89 GLU H H 1 8.243 . . . . . . . . 89 E H . 51066 1 262 . 1 . 1 89 89 GLU CA C 13 53.794 . . . . . . . . 89 E CA . 51066 1 263 . 1 . 1 89 89 GLU CB C 13 26.56 . . . . . . . . 89 E CB . 51066 1 264 . 1 . 1 89 89 GLU N N 15 120.691 . . . . . . . . 89 E N . 51066 1 265 . 1 . 1 90 90 SER H H 1 8.067 . . . . . . . . 90 S H . 51066 1 266 . 1 . 1 90 90 SER CA C 13 55.572 . . . . . . . . 90 S CA . 51066 1 267 . 1 . 1 90 90 SER CB C 13 60.39 . . . . . . . . 90 S CB . 51066 1 268 . 1 . 1 90 90 SER N N 15 115.93 . . . . . . . . 90 S N . 51066 1 269 . 1 . 1 91 91 HIS H H 1 8.197 . . . . . . . . 91 H H . 51066 1 270 . 1 . 1 91 91 HIS CA C 13 56.33 . . . . . . . . 91 H CA . 51066 1 271 . 1 . 1 91 91 HIS CB C 13 38.142 . . . . . . . . 91 H CB . 51066 1 272 . 1 . 1 91 91 HIS N N 15 120.955 . . . . . . . . 91 H N . 51066 1 273 . 1 . 1 92 92 LYS H H 1 8.082 . . . . . . . . 92 K H . 51066 1 274 . 1 . 1 92 92 LYS CA C 13 53.115 . . . . . . . . 92 K CA . 51066 1 275 . 1 . 1 92 92 LYS CB C 13 29.54 . . . . . . . . 92 K CB . 51066 1 276 . 1 . 1 92 92 LYS N N 15 123.891 . . . . . . . . 92 K N . 51066 1 277 . 1 . 1 93 93 GLU H H 1 7.983 . . . . . . . . 93 E H . 51066 1 278 . 1 . 1 93 93 GLU CA C 13 54.893 . . . . . . . . 93 E CA . 51066 1 279 . 1 . 1 93 93 GLU CB C 13 27.474 . . . . . . . . 93 E CB . 51066 1 280 . 1 . 1 93 93 GLU N N 15 127.625 . . . . . . . . 93 E N . 51066 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51066 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Assignment of S100A9 in Calprotectin in Calprotectin in the Presence of Excess Ca(II) Ions' _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 10 '2D 1H-15N HSQC' . . . 51066 2 11 '2D 1H-15N HSQC' . . . 51066 2 12 '2D 1H-15N HSQC' . . . 51066 2 13 '2D 1H-15N HSQC' . . . 51066 2 14 '2D 1H-15N HSQC' . . . 51066 2 15 '2D 1H-15N TROSY' . . . 51066 2 16 '3D HNCACB' . . . 51066 2 17 '3D HNCO' . . . 51066 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51066 2 2 $software_2 . . 51066 2 4 $software_4 . . 51066 2 5 $software_5 . . 51066 2 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 . 2 . 2 4 4 LYS H H 1 8.55 . . . . . . . . 4 K H . 51066 2 2 . 2 . 2 4 4 LYS C C 13 173.506 . . . . . . . . 4 K C . 51066 2 3 . 2 . 2 4 4 LYS CB C 13 33.064 . . . . . . . . 4 K CB . 51066 2 4 . 2 . 2 4 4 LYS N N 15 123.067 . . . . . . . . 4 K N . 51066 2 5 . 2 . 2 5 5 MET H H 1 8.296 . . . . . . . . 5 M H . 51066 2 6 . 2 . 2 5 5 MET CA C 13 54.088 . . . . . . . . 5 M CA . 51066 2 7 . 2 . 2 5 5 MET CB C 13 30.514 . . . . . . . . 5 M CB . 51066 2 8 . 2 . 2 5 5 MET N N 15 121.554 . . . . . . . . 5 M N . 51066 2 9 . 2 . 2 6 6 SER C C 13 171.282 . . . . . . . . 6 S C . 51066 2 10 . 2 . 2 6 6 SER CA C 13 55.661 . . . . . . . . 6 S CA . 51066 2 11 . 2 . 2 6 6 SER CB C 13 63.633 . . . . . . . . 6 S CB . 51066 2 12 . 2 . 2 7 7 GLN H H 1 9.386 . . . . . . . . 7 Q H . 51066 2 13 . 2 . 2 7 7 GLN C C 13 175.193 . . . . . . . . 7 Q C . 51066 2 14 . 2 . 2 7 7 GLN CA C 13 57.612 . . . . . . . . 7 Q CA . 51066 2 15 . 2 . 2 7 7 GLN CB C 13 26.476 . . . . . . . . 7 Q CB . 51066 2 16 . 2 . 2 7 7 GLN N N 15 121.532 . . . . . . . . 7 Q N . 51066 2 17 . 2 . 2 8 8 LEU H H 1 8.541 . . . . . . . . 8 L H . 51066 2 18 . 2 . 2 8 8 LEU C C 13 176.316 . . . . . . . . 8 L C . 51066 2 19 . 2 . 2 8 8 LEU CA C 13 56.15 . . . . . . . . 8 L CA . 51066 2 20 . 2 . 2 8 8 LEU CB C 13 40.159 . . . . . . . . 8 L CB . 51066 2 21 . 2 . 2 8 8 LEU N N 15 117.171 . . . . . . . . 8 L N . 51066 2 22 . 2 . 2 9 9 GLU H H 1 8.26 . . . . . . . . 9 E H . 51066 2 23 . 2 . 2 9 9 GLU C C 13 177.4 . . . . . . . . 9 E C . 51066 2 24 . 2 . 2 9 9 GLU CA C 13 58.448 . . . . . . . . 9 E CA . 51066 2 25 . 2 . 2 9 9 GLU CB C 13 28.474 . . . . . . . . 9 E CB . 51066 2 26 . 2 . 2 9 9 GLU N N 15 116.26 . . . . . . . . 9 E N . 51066 2 27 . 2 . 2 10 10 ARG H H 1 8.664 . . . . . . . . 10 R H . 51066 2 28 . 2 . 2 10 10 ARG C C 13 176.251 . . . . . . . . 10 R C . 51066 2 29 . 2 . 2 10 10 ARG CA C 13 57.645 . . . . . . . . 10 R CA . 51066 2 30 . 2 . 2 10 10 ARG CB C 13 27.474 . . . . . . . . 10 R CB . 51066 2 31 . 2 . 2 10 10 ARG N N 15 120.102 . . . . . . . . 10 R N . 51066 2 32 . 2 . 2 11 11 ASN H H 1 8.364 . . . . . . . . 11 N H . 51066 2 33 . 2 . 2 11 11 ASN C C 13 174.405 . . . . . . . . 11 N C . 51066 2 34 . 2 . 2 11 11 ASN CA C 13 54.68 . . . . . . . . 11 N CA . 51066 2 35 . 2 . 2 11 11 ASN CB C 13 36.895 . . . . . . . . 11 N CB . 51066 2 36 . 2 . 2 11 11 ASN N N 15 119.004 . . . . . . . . 11 N N . 51066 2 37 . 2 . 2 12 12 ILE H H 1 8.234 . . . . . . . . 12 I H . 51066 2 38 . 2 . 2 12 12 ILE C C 13 174.96 . . . . . . . . 12 I C . 51066 2 39 . 2 . 2 12 12 ILE CA C 13 62.657 . . . . . . . . 12 I CA . 51066 2 40 . 2 . 2 12 12 ILE CB C 13 34.435 . . . . . . . . 12 I CB . 51066 2 41 . 2 . 2 12 12 ILE N N 15 119.062 . . . . . . . . 12 I N . 51066 2 42 . 2 . 2 13 13 GLU H H 1 8.471 . . . . . . . . 13 E H . 51066 2 43 . 2 . 2 13 13 GLU C C 13 175.644 . . . . . . . . 13 E C . 51066 2 44 . 2 . 2 13 13 GLU CA C 13 58.051 . . . . . . . . 13 E CA . 51066 2 45 . 2 . 2 13 13 GLU CB C 13 27.049 . . . . . . . . 13 E CB . 51066 2 46 . 2 . 2 13 13 GLU N N 15 121.093 . . . . . . . . 13 E N . 51066 2 47 . 2 . 2 14 14 THR H H 1 8.503 . . . . . . . . 14 T H . 51066 2 48 . 2 . 2 14 14 THR C C 13 175.014 . . . . . . . . 14 T C . 51066 2 49 . 2 . 2 14 14 THR CA C 13 65.204 . . . . . . . . 14 T CA . 51066 2 50 . 2 . 2 14 14 THR CB C 13 66.358 . . . . . . . . 14 T CB . 51066 2 51 . 2 . 2 14 14 THR N N 15 116.467 . . . . . . . . 14 T N . 51066 2 52 . 2 . 2 15 15 ILE H H 1 7.942 . . . . . . . . 15 I H . 51066 2 53 . 2 . 2 15 15 ILE C C 13 174.743 . . . . . . . . 15 I C . 51066 2 54 . 2 . 2 15 15 ILE CA C 13 65.147 . . . . . . . . 15 I CA . 51066 2 55 . 2 . 2 15 15 ILE CB C 13 36.051 . . . . . . . . 15 I CB . 51066 2 56 . 2 . 2 15 15 ILE N N 15 123.907 . . . . . . . . 15 I N . 51066 2 57 . 2 . 2 16 16 ILE H H 1 8.475 . . . . . . . . 16 I H . 51066 2 58 . 2 . 2 16 16 ILE C C 13 175.395 . . . . . . . . 16 I C . 51066 2 59 . 2 . 2 16 16 ILE CA C 13 64.392 . . . . . . . . 16 I CA . 51066 2 60 . 2 . 2 16 16 ILE CB C 13 35.957 . . . . . . . . 16 I CB . 51066 2 61 . 2 . 2 16 16 ILE N N 15 119.54 . . . . . . . . 16 I N . 51066 2 62 . 2 . 2 17 17 ASN H H 1 9.385 . . . . . . . . 17 N H . 51066 2 63 . 2 . 2 17 17 ASN C C 13 176.307 . . . . . . . . 17 N C . 51066 2 64 . 2 . 2 17 17 ASN CA C 13 54.113 . . . . . . . . 17 N CA . 51066 2 65 . 2 . 2 17 17 ASN CB C 13 35.652 . . . . . . . . 17 N CB . 51066 2 66 . 2 . 2 17 17 ASN N N 15 117.92 . . . . . . . . 17 N N . 51066 2 67 . 2 . 2 18 18 THR H H 1 8.501 . . . . . . . . 18 T H . 51066 2 68 . 2 . 2 18 18 THR C C 13 172.422 . . . . . . . . 18 T C . 51066 2 69 . 2 . 2 18 18 THR CA C 13 65.99 . . . . . . . . 18 T CA . 51066 2 70 . 2 . 2 18 18 THR CB C 13 79.285 . . . . . . . . 18 T CB . 51066 2 71 . 2 . 2 18 18 THR N N 15 117.509 . . . . . . . . 18 T N . 51066 2 72 . 2 . 2 19 19 PHE H H 1 8.263 . . . . . . . . 19 F H . 51066 2 73 . 2 . 2 19 19 PHE C C 13 174.442 . . . . . . . . 19 F C . 51066 2 74 . 2 . 2 19 19 PHE CA C 13 61.062 . . . . . . . . 19 F CA . 51066 2 75 . 2 . 2 19 19 PHE CB C 13 36.849 . . . . . . . . 19 F CB . 51066 2 76 . 2 . 2 19 19 PHE N N 15 120.043 . . . . . . . . 19 F N . 51066 2 77 . 2 . 2 20 20 HIS H H 1 8.597 . . . . . . . . 20 H H . 51066 2 78 . 2 . 2 20 20 HIS C C 13 173.621 . . . . . . . . 20 H C . 51066 2 79 . 2 . 2 20 20 HIS CA C 13 55.688 . . . . . . . . 20 H CA . 51066 2 80 . 2 . 2 20 20 HIS CB C 13 27.444 . . . . . . . . 20 H CB . 51066 2 81 . 2 . 2 20 20 HIS N N 15 115.912 . . . . . . . . 20 H N . 51066 2 82 . 2 . 2 21 21 GLN H H 1 8.029 . . . . . . . . 21 Q H . 51066 2 83 . 2 . 2 21 21 GLN C C 13 174.037 . . . . . . . . 21 Q C . 51066 2 84 . 2 . 2 21 21 GLN CA C 13 56.314 . . . . . . . . 21 Q CA . 51066 2 85 . 2 . 2 21 21 GLN CB C 13 25.776 . . . . . . . . 21 Q CB . 51066 2 86 . 2 . 2 21 21 GLN N N 15 118.261 . . . . . . . . 21 Q N . 51066 2 87 . 2 . 2 22 22 TYR H H 1 6.978 . . . . . . . . 22 Y H . 51066 2 88 . 2 . 2 22 22 TYR C C 13 174.319 . . . . . . . . 22 Y C . 51066 2 89 . 2 . 2 22 22 TYR CA C 13 58.018 . . . . . . . . 22 Y CA . 51066 2 90 . 2 . 2 22 22 TYR CB C 13 37.951 . . . . . . . . 22 Y CB . 51066 2 91 . 2 . 2 22 22 TYR N N 15 111.213 . . . . . . . . 22 Y N . 51066 2 92 . 2 . 2 23 23 SER H H 1 8.809 . . . . . . . . 23 S H . 51066 2 93 . 2 . 2 23 23 SER C C 13 174.454 . . . . . . . . 23 S C . 51066 2 94 . 2 . 2 23 23 SER CA C 13 60.575 . . . . . . . . 23 S CA . 51066 2 95 . 2 . 2 23 23 SER CB C 13 58.889 . . . . . . . . 23 S CB . 51066 2 96 . 2 . 2 23 23 SER N N 15 114.337 . . . . . . . . 23 S N . 51066 2 97 . 2 . 2 24 24 VAL H H 1 6.987 . . . . . . . . 24 V H . 51066 2 98 . 2 . 2 24 24 VAL C C 13 174.299 . . . . . . . . 24 V C . 51066 2 99 . 2 . 2 24 24 VAL CA C 13 60.439 . . . . . . . . 24 V CA . 51066 2 100 . 2 . 2 24 24 VAL CB C 13 30.37 . . . . . . . . 24 V CB . 51066 2 101 . 2 . 2 24 24 VAL N N 15 114.724 . . . . . . . . 24 V N . 51066 2 102 . 2 . 2 25 25 LYS H H 1 7.412 . . . . . . . . 25 K H . 51066 2 103 . 2 . 2 25 25 LYS C C 13 174.767 . . . . . . . . 25 K C . 51066 2 104 . 2 . 2 25 25 LYS CA C 13 59.43 . . . . . . . . 25 K CA . 51066 2 105 . 2 . 2 25 25 LYS CB C 13 30.796 . . . . . . . . 25 K CB . 51066 2 106 . 2 . 2 25 25 LYS N N 15 121.683 . . . . . . . . 25 K N . 51066 2 107 . 2 . 2 26 26 LEU H H 1 9.995 . . . . . . . . 26 L H . 51066 2 108 . 2 . 2 26 26 LEU CA C 13 51.253 . . . . . . . . 26 L CA . 51066 2 109 . 2 . 2 26 26 LEU CB C 13 43.688 . . . . . . . . 26 L CB . 51066 2 110 . 2 . 2 26 26 LEU N N 15 117.36 . . . . . . . . 26 L N . 51066 2 111 . 2 . 2 29 29 PRO C C 13 174.141 . . . . . . . . 29 P C . 51066 2 112 . 2 . 2 29 29 PRO CA C 13 62.424 . . . . . . . . 29 P CA . 51066 2 113 . 2 . 2 29 29 PRO CB C 13 29.392 . . . . . . . . 29 P CB . 51066 2 114 . 2 . 2 30 30 ASP H H 1 10.828 . . . . . . . . 30 D H . 51066 2 115 . 2 . 2 30 30 ASP C C 13 172.396 . . . . . . . . 30 D C . 51066 2 116 . 2 . 2 30 30 ASP CA C 13 51.587 . . . . . . . . 30 D CA . 51066 2 117 . 2 . 2 30 30 ASP CB C 13 40.843 . . . . . . . . 30 D CB . 51066 2 118 . 2 . 2 30 30 ASP N N 15 121.847 . . . . . . . . 30 D N . 51066 2 119 . 2 . 2 31 31 THR H H 1 7.516 . . . . . . . . 31 T H . 51066 2 120 . 2 . 2 31 31 THR C C 13 171.614 . . . . . . . . 31 T C . 51066 2 121 . 2 . 2 31 31 THR CA C 13 56.963 . . . . . . . . 31 T CA . 51066 2 122 . 2 . 2 31 31 THR CB C 13 70.961 . . . . . . . . 31 T CB . 51066 2 123 . 2 . 2 31 31 THR N N 15 105.002 . . . . . . . . 31 T N . 51066 2 124 . 2 . 2 32 32 LEU H H 1 9.364 . . . . . . . . 32 L H . 51066 2 125 . 2 . 2 32 32 LEU C C 13 173.896 . . . . . . . . 32 L C . 51066 2 126 . 2 . 2 32 32 LEU CA C 13 50.645 . . . . . . . . 32 L CA . 51066 2 127 . 2 . 2 32 32 LEU CB C 13 41.65 . . . . . . . . 32 L CB . 51066 2 128 . 2 . 2 32 32 LEU N N 15 123.597 . . . . . . . . 32 L N . 51066 2 129 . 2 . 2 33 33 ASN H H 1 10.029 . . . . . . . . 33 N H . 51066 2 130 . 2 . 2 33 33 ASN C C 13 172.292 . . . . . . . . 33 N C . 51066 2 131 . 2 . 2 33 33 ASN CA C 13 48.618 . . . . . . . . 33 N CA . 51066 2 132 . 2 . 2 33 33 ASN CB C 13 35.477 . . . . . . . . 33 N CB . 51066 2 133 . 2 . 2 33 33 ASN N N 15 123.265 . . . . . . . . 33 N N . 51066 2 134 . 2 . 2 34 34 GLN H H 1 8.878 . . . . . . . . 34 Q H . 51066 2 135 . 2 . 2 34 34 GLN C C 13 175.116 . . . . . . . . 34 Q C . 51066 2 136 . 2 . 2 34 34 GLN CA C 13 58.6 . . . . . . . . 34 Q CA . 51066 2 137 . 2 . 2 34 34 GLN CB C 13 27.271 . . . . . . . . 34 Q CB . 51066 2 138 . 2 . 2 34 34 GLN N N 15 116.724 . . . . . . . . 34 Q N . 51066 2 139 . 2 . 2 35 35 GLY H H 1 8.257 . . . . . . . . 35 G H . 51066 2 140 . 2 . 2 35 35 GLY C C 13 174.642 . . . . . . . . 35 G C . 51066 2 141 . 2 . 2 35 35 GLY CA C 13 45.335 . . . . . . . . 35 G CA . 51066 2 142 . 2 . 2 35 35 GLY N N 15 105.921 . . . . . . . . 35 G N . 51066 2 143 . 2 . 2 36 36 GLU H H 1 8.481 . . . . . . . . 36 E H . 51066 2 144 . 2 . 2 36 36 GLU C C 13 175.449 . . . . . . . . 36 E C . 51066 2 145 . 2 . 2 36 36 GLU CA C 13 57.143 . . . . . . . . 36 E CA . 51066 2 146 . 2 . 2 36 36 GLU CB C 13 28.959 . . . . . . . . 36 E CB . 51066 2 147 . 2 . 2 36 36 GLU N N 15 122.391 . . . . . . . . 36 E N . 51066 2 148 . 2 . 2 37 37 PHE H H 1 8.855 . . . . . . . . 37 F H . 51066 2 149 . 2 . 2 37 37 PHE C C 13 173.583 . . . . . . . . 37 F C . 51066 2 150 . 2 . 2 37 37 PHE CA C 13 59.419 . . . . . . . . 37 F CA . 51066 2 151 . 2 . 2 37 37 PHE CB C 13 37.563 . . . . . . . . 37 F CB . 51066 2 152 . 2 . 2 37 37 PHE N N 15 116.926 . . . . . . . . 37 F N . 51066 2 153 . 2 . 2 38 38 LYS H H 1 8.51 . . . . . . . . 38 K H . 51066 2 154 . 2 . 2 38 38 LYS C C 13 175.755 . . . . . . . . 38 K C . 51066 2 155 . 2 . 2 38 38 LYS CA C 13 58.514 . . . . . . . . 38 K CA . 51066 2 156 . 2 . 2 38 38 LYS CB C 13 30.372 . . . . . . . . 38 K CB . 51066 2 157 . 2 . 2 38 38 LYS N N 15 115.518 . . . . . . . . 38 K N . 51066 2 158 . 2 . 2 39 39 GLU H H 1 7.474 . . . . . . . . 39 E H . 51066 2 159 . 2 . 2 39 39 GLU C C 13 174.072 . . . . . . . . 39 E C . 51066 2 160 . 2 . 2 39 39 GLU CA C 13 57.88 . . . . . . . . 39 E CA . 51066 2 161 . 2 . 2 39 39 GLU CB C 13 27.115 . . . . . . . . 39 E CB . 51066 2 162 . 2 . 2 39 39 GLU N N 15 118.038 . . . . . . . . 39 E N . 51066 2 163 . 2 . 2 40 40 LEU H H 1 7.311 . . . . . . . . 40 L H . 51066 2 164 . 2 . 2 40 40 LEU C C 13 177.493 . . . . . . . . 40 L C . 51066 2 165 . 2 . 2 40 40 LEU CA C 13 57.218 . . . . . . . . 40 L CA . 51066 2 166 . 2 . 2 40 40 LEU CB C 13 39.538 . . . . . . . . 40 L CB . 51066 2 167 . 2 . 2 40 40 LEU N N 15 120.876 . . . . . . . . 40 L N . 51066 2 168 . 2 . 2 41 41 VAL H H 1 8.167 . . . . . . . . 41 V H . 51066 2 169 . 2 . 2 41 41 VAL C C 13 175.552 . . . . . . . . 41 V C . 51066 2 170 . 2 . 2 41 41 VAL CA C 13 63.953 . . . . . . . . 41 V CA . 51066 2 171 . 2 . 2 41 41 VAL CB C 13 28.798 . . . . . . . . 41 V CB . 51066 2 172 . 2 . 2 41 41 VAL N N 15 115.711 . . . . . . . . 41 V N . 51066 2 173 . 2 . 2 42 42 ARG H H 1 7.646 . . . . . . . . 42 R H . 51066 2 174 . 2 . 2 42 42 ARG C C 13 174.815 . . . . . . . . 42 R C . 51066 2 175 . 2 . 2 42 42 ARG CA C 13 56.568 . . . . . . . . 42 R CA . 51066 2 176 . 2 . 2 42 42 ARG CB C 13 28.068 . . . . . . . . 42 R CB . 51066 2 177 . 2 . 2 42 42 ARG N N 15 117.306 . . . . . . . . 42 R N . 51066 2 178 . 2 . 2 43 43 LYS H H 1 7.758 . . . . . . . . 43 K H . 51066 2 179 . 2 . 2 43 43 LYS C C 13 175.338 . . . . . . . . 43 K C . 51066 2 180 . 2 . 2 43 43 LYS CA C 13 56.057 . . . . . . . . 43 K CA . 51066 2 181 . 2 . 2 43 43 LYS CB C 13 30.747 . . . . . . . . 43 K CB . 51066 2 182 . 2 . 2 43 43 LYS N N 15 115.843 . . . . . . . . 43 K N . 51066 2 183 . 2 . 2 44 44 ASP H H 1 8.708 . . . . . . . . 44 D H . 51066 2 184 . 2 . 2 44 44 ASP C C 13 174.255 . . . . . . . . 44 D C . 51066 2 185 . 2 . 2 44 44 ASP CA C 13 55.776 . . . . . . . . 44 D CA . 51066 2 186 . 2 . 2 44 44 ASP CB C 13 40.98 . . . . . . . . 44 D CB . 51066 2 187 . 2 . 2 44 44 ASP N N 15 117.496 . . . . . . . . 44 D N . 51066 2 188 . 2 . 2 45 45 LEU H H 1 7.085 . . . . . . . . 45 L H . 51066 2 189 . 2 . 2 45 45 LEU C C 13 174.041 . . . . . . . . 45 L C . 51066 2 190 . 2 . 2 45 45 LEU CA C 13 51.957 . . . . . . . . 45 L CA . 51066 2 191 . 2 . 2 45 45 LEU CB C 13 38.808 . . . . . . . . 45 L CB . 51066 2 192 . 2 . 2 45 45 LEU N N 15 119.4 . . . . . . . . 45 L N . 51066 2 193 . 2 . 2 46 46 GLN H H 1 6.154 . . . . . . . . 46 Q H . 51066 2 194 . 2 . 2 46 46 GLN C C 13 173.202 . . . . . . . . 46 Q C . 51066 2 195 . 2 . 2 46 46 GLN CA C 13 55.926 . . . . . . . . 46 Q CA . 51066 2 196 . 2 . 2 46 46 GLN CB C 13 27.565 . . . . . . . . 46 Q CB . 51066 2 197 . 2 . 2 46 46 GLN N N 15 111.767 . . . . . . . . 46 Q N . 51066 2 198 . 2 . 2 47 47 ASN H H 1 10.279 . . . . . . . . 47 N H . 51066 2 199 . 2 . 2 47 47 ASN C C 13 175.212 . . . . . . . . 47 N C . 51066 2 200 . 2 . 2 47 47 ASN CA C 13 54.11 . . . . . . . . 47 N CA . 51066 2 201 . 2 . 2 47 47 ASN CB C 13 37.345 . . . . . . . . 47 N CB . 51066 2 202 . 2 . 2 47 47 ASN N N 15 118.104 . . . . . . . . 47 N N . 51066 2 203 . 2 . 2 48 48 PHE H H 1 9.803 . . . . . . . . 48 F H . 51066 2 204 . 2 . 2 48 48 PHE C C 13 174.632 . . . . . . . . 48 F C . 51066 2 205 . 2 . 2 48 48 PHE CA C 13 56.282 . . . . . . . . 48 F CA . 51066 2 206 . 2 . 2 48 48 PHE CB C 13 35.16 . . . . . . . . 48 F CB . 51066 2 207 . 2 . 2 48 48 PHE N N 15 123.492 . . . . . . . . 48 F N . 51066 2 208 . 2 . 2 49 49 LEU H H 1 8.035 . . . . . . . . 49 L H . 51066 2 209 . 2 . 2 49 49 LEU C C 13 173.119 . . . . . . . . 49 L C . 51066 2 210 . 2 . 2 49 49 LEU CA C 13 51.406 . . . . . . . . 49 L CA . 51066 2 211 . 2 . 2 49 49 LEU CB C 13 37.647 . . . . . . . . 49 L CB . 51066 2 212 . 2 . 2 49 49 LEU N N 15 117.082 . . . . . . . . 49 L N . 51066 2 213 . 2 . 2 50 50 LYS H H 1 6.867 . . . . . . . . 50 K H . 51066 2 214 . 2 . 2 50 50 LYS C C 13 176.084 . . . . . . . . 50 K C . 51066 2 215 . 2 . 2 50 50 LYS CA C 13 58.593 . . . . . . . . 50 K CA . 51066 2 216 . 2 . 2 50 50 LYS CB C 13 30.447 . . . . . . . . 50 K CB . 51066 2 217 . 2 . 2 50 50 LYS N N 15 120.61 . . . . . . . . 50 K N . 51066 2 218 . 2 . 2 51 51 LYS H H 1 8.571 . . . . . . . . 51 K H . 51066 2 219 . 2 . 2 51 51 LYS C C 13 177.044 . . . . . . . . 51 K C . 51066 2 220 . 2 . 2 51 51 LYS CA C 13 57.585 . . . . . . . . 51 K CA . 51066 2 221 . 2 . 2 51 51 LYS CB C 13 29.73 . . . . . . . . 51 K CB . 51066 2 222 . 2 . 2 51 51 LYS N N 15 117.78 . . . . . . . . 51 K N . 51066 2 223 . 2 . 2 52 52 GLU H H 1 9.943 . . . . . . . . 52 E H . 51066 2 224 . 2 . 2 52 52 GLU C C 13 174.325 . . . . . . . . 52 E C . 51066 2 225 . 2 . 2 52 52 GLU CA C 13 59.523 . . . . . . . . 52 E CA . 51066 2 226 . 2 . 2 52 52 GLU CB C 13 25.714 . . . . . . . . 52 E CB . 51066 2 227 . 2 . 2 52 52 GLU N N 15 122.914 . . . . . . . . 52 E N . 51066 2 228 . 2 . 2 53 53 ASN H H 1 8.291 . . . . . . . . 53 N H . 51066 2 229 . 2 . 2 53 53 ASN C C 13 174.058 . . . . . . . . 53 N C . 51066 2 230 . 2 . 2 53 53 ASN CA C 13 53.096 . . . . . . . . 53 N CA . 51066 2 231 . 2 . 2 53 53 ASN CB C 13 37.691 . . . . . . . . 53 N CB . 51066 2 232 . 2 . 2 53 53 ASN N N 15 112.125 . . . . . . . . 53 N N . 51066 2 233 . 2 . 2 54 54 LYS H H 1 7.304 . . . . . . . . 54 K H . 51066 2 234 . 2 . 2 54 54 LYS C C 13 173.32 . . . . . . . . 54 K C . 51066 2 235 . 2 . 2 54 54 LYS CA C 13 55.549 . . . . . . . . 54 K CA . 51066 2 236 . 2 . 2 54 54 LYS CB C 13 30.157 . . . . . . . . 54 K CB . 51066 2 237 . 2 . 2 54 54 LYS N N 15 115.798 . . . . . . . . 54 K N . 51066 2 238 . 2 . 2 55 55 ASN H H 1 7.885 . . . . . . . . 55 N H . 51066 2 239 . 2 . 2 55 55 ASN C C 13 171.703 . . . . . . . . 55 N C . 51066 2 240 . 2 . 2 55 55 ASN CA C 13 50.106 . . . . . . . . 55 N CA . 51066 2 241 . 2 . 2 55 55 ASN CB C 13 38.424 . . . . . . . . 55 N CB . 51066 2 242 . 2 . 2 55 55 ASN N N 15 116.988 . . . . . . . . 55 N N . 51066 2 243 . 2 . 2 56 56 GLU H H 1 9.056 . . . . . . . . 56 E H . 51066 2 244 . 2 . 2 56 56 GLU C C 13 175.15 . . . . . . . . 56 E C . 51066 2 245 . 2 . 2 56 56 GLU CA C 13 58.238 . . . . . . . . 56 E CA . 51066 2 246 . 2 . 2 56 56 GLU CB C 13 27.748 . . . . . . . . 56 E CB . 51066 2 247 . 2 . 2 56 56 GLU N N 15 124.951 . . . . . . . . 56 E N . 51066 2 248 . 2 . 2 57 57 LYS H H 1 8.135 . . . . . . . . 57 K H . 51066 2 249 . 2 . 2 57 57 LYS C C 13 177.013 . . . . . . . . 57 K C . 51066 2 250 . 2 . 2 57 57 LYS CA C 13 56.441 . . . . . . . . 57 K CA . 51066 2 251 . 2 . 2 57 57 LYS CB C 13 29.142 . . . . . . . . 57 K CB . 51066 2 252 . 2 . 2 57 57 LYS N N 15 115.73 . . . . . . . . 57 K N . 51066 2 253 . 2 . 2 58 58 VAL H H 1 7.699 . . . . . . . . 58 V H . 51066 2 254 . 2 . 2 58 58 VAL C C 13 176.041 . . . . . . . . 58 V C . 51066 2 255 . 2 . 2 58 58 VAL CA C 13 64.31 . . . . . . . . 58 V CA . 51066 2 256 . 2 . 2 58 58 VAL CB C 13 28.682 . . . . . . . . 58 V CB . 51066 2 257 . 2 . 2 58 58 VAL N N 15 120.65 . . . . . . . . 58 V N . 51066 2 258 . 2 . 2 59 59 ILE H H 1 7.317 . . . . . . . . 59 I H . 51066 2 259 . 2 . 2 59 59 ILE C C 13 175.892 . . . . . . . . 59 I C . 51066 2 260 . 2 . 2 59 59 ILE CA C 13 61.535 . . . . . . . . 59 I CA . 51066 2 261 . 2 . 2 59 59 ILE CB C 13 33.39 . . . . . . . . 59 I CB . 51066 2 262 . 2 . 2 59 59 ILE N N 15 118.298 . . . . . . . . 59 I N . 51066 2 263 . 2 . 2 60 60 GLU H H 1 8.213 . . . . . . . . 60 E H . 51066 2 264 . 2 . 2 60 60 GLU C C 13 176.437 . . . . . . . . 60 E C . 51066 2 265 . 2 . 2 60 60 GLU CA C 13 57.918 . . . . . . . . 60 E CA . 51066 2 266 . 2 . 2 60 60 GLU CB C 13 26.505 . . . . . . . . 60 E CB . 51066 2 267 . 2 . 2 60 60 GLU N N 15 117.995 . . . . . . . . 60 E N . 51066 2 268 . 2 . 2 61 61 HIS H H 1 8.123 . . . . . . . . 61 H H . 51066 2 269 . 2 . 2 61 61 HIS C C 13 174.691 . . . . . . . . 61 H C . 51066 2 270 . 2 . 2 61 61 HIS CA C 13 56.98 . . . . . . . . 61 H CA . 51066 2 271 . 2 . 2 61 61 HIS CB C 13 26.599 . . . . . . . . 61 H CB . 51066 2 272 . 2 . 2 61 61 HIS N N 15 118.727 . . . . . . . . 61 H N . 51066 2 273 . 2 . 2 62 62 ILE H H 1 8.373 . . . . . . . . 62 I H . 51066 2 274 . 2 . 2 62 62 ILE C C 13 175.385 . . . . . . . . 62 I C . 51066 2 275 . 2 . 2 62 62 ILE CA C 13 63.751 . . . . . . . . 62 I CA . 51066 2 276 . 2 . 2 62 62 ILE CB C 13 35.769 . . . . . . . . 62 I CB . 51066 2 277 . 2 . 2 62 62 ILE N N 15 120.837 . . . . . . . . 62 I N . 51066 2 278 . 2 . 2 63 63 MET H H 1 7.916 . . . . . . . . 63 M H . 51066 2 279 . 2 . 2 63 63 MET C C 13 174.325 . . . . . . . . 63 M C . 51066 2 280 . 2 . 2 63 63 MET CA C 13 58.168 . . . . . . . . 63 M CA . 51066 2 281 . 2 . 2 63 63 MET CB C 13 28.138 . . . . . . . . 63 M CB . 51066 2 282 . 2 . 2 63 63 MET N N 15 117.527 . . . . . . . . 63 M N . 51066 2 283 . 2 . 2 64 64 GLU H H 1 7.985 . . . . . . . . 64 E H . 51066 2 284 . 2 . 2 64 64 GLU C C 13 176.525 . . . . . . . . 64 E C . 51066 2 285 . 2 . 2 64 64 GLU CA C 13 57.506 . . . . . . . . 64 E CA . 51066 2 286 . 2 . 2 64 64 GLU CB C 13 27.198 . . . . . . . . 64 E CB . 51066 2 287 . 2 . 2 64 64 GLU N N 15 116.507 . . . . . . . . 64 E N . 51066 2 288 . 2 . 2 65 65 ASP H H 1 7.978 . . . . . . . . 65 D H . 51066 2 289 . 2 . 2 65 65 ASP C C 13 175.488 . . . . . . . . 65 D C . 51066 2 290 . 2 . 2 65 65 ASP CA C 13 54.787 . . . . . . . . 65 D CA . 51066 2 291 . 2 . 2 65 65 ASP CB C 13 39.223 . . . . . . . . 65 D CB . 51066 2 292 . 2 . 2 65 65 ASP N N 15 118.138 . . . . . . . . 65 D N . 51066 2 293 . 2 . 2 66 66 LEU H H 1 7.585 . . . . . . . . 66 L H . 51066 2 294 . 2 . 2 66 66 LEU C C 13 174.888 . . . . . . . . 66 L C . 51066 2 295 . 2 . 2 66 66 LEU CA C 13 53.165 . . . . . . . . 66 L CA . 51066 2 296 . 2 . 2 66 66 LEU CB C 13 41.282 . . . . . . . . 66 L CB . 51066 2 297 . 2 . 2 66 66 LEU N N 15 116.384 . . . . . . . . 66 L N . 51066 2 298 . 2 . 2 67 67 ASP H H 1 7.579 . . . . . . . . 67 D H . 51066 2 299 . 2 . 2 67 67 ASP C C 13 174.63 . . . . . . . . 67 D C . 51066 2 300 . 2 . 2 67 67 ASP CA C 13 50.929 . . . . . . . . 67 D CA . 51066 2 301 . 2 . 2 67 67 ASP CB C 13 36.888 . . . . . . . . 67 D CB . 51066 2 302 . 2 . 2 67 67 ASP N N 15 118.567 . . . . . . . . 67 D N . 51066 2 303 . 2 . 2 68 68 THR H H 1 8.407 . . . . . . . . 68 T H . 51066 2 304 . 2 . 2 68 68 THR C C 13 173.131 . . . . . . . . 68 T C . 51066 2 305 . 2 . 2 68 68 THR CA C 13 63.13 . . . . . . . . 68 T CA . 51066 2 306 . 2 . 2 68 68 THR CB C 13 66.911 . . . . . . . . 68 T CB . 51066 2 307 . 2 . 2 68 68 THR N N 15 119.617 . . . . . . . . 68 T N . 51066 2 308 . 2 . 2 69 69 ASN H H 1 7.839 . . . . . . . . 69 N H . 51066 2 309 . 2 . 2 69 69 ASN C C 13 171.694 . . . . . . . . 69 N C . 51066 2 310 . 2 . 2 69 69 ASN CA C 13 50.095 . . . . . . . . 69 N CA . 51066 2 311 . 2 . 2 69 69 ASN CB C 13 34.951 . . . . . . . . 69 N CB . 51066 2 312 . 2 . 2 69 69 ASN N N 15 115.327 . . . . . . . . 69 N N . 51066 2 313 . 2 . 2 70 70 ALA H H 1 7.928 . . . . . . . . 70 A H . 51066 2 314 . 2 . 2 70 70 ALA C C 13 173.362 . . . . . . . . 70 A C . 51066 2 315 . 2 . 2 70 70 ALA CA C 13 51.538 . . . . . . . . 70 A CA . 51066 2 316 . 2 . 2 70 70 ALA CB C 13 14.829 . . . . . . . . 70 A CB . 51066 2 317 . 2 . 2 70 70 ALA N N 15 120.168 . . . . . . . . 70 A N . 51066 2 318 . 2 . 2 71 71 ASP H H 1 8.292 . . . . . . . . 71 D H . 51066 2 319 . 2 . 2 71 71 ASP C C 13 174.636 . . . . . . . . 71 D C . 51066 2 320 . 2 . 2 71 71 ASP CA C 13 51.196 . . . . . . . . 71 D CA . 51066 2 321 . 2 . 2 71 71 ASP CB C 13 38.438 . . . . . . . . 71 D CB . 51066 2 322 . 2 . 2 71 71 ASP N N 15 117.113 . . . . . . . . 71 D N . 51066 2 323 . 2 . 2 72 72 LYS H H 1 10.355 . . . . . . . . 72 K H . 51066 2 324 . 2 . 2 72 72 LYS C C 13 171.996 . . . . . . . . 72 K C . 51066 2 325 . 2 . 2 72 72 LYS CA C 13 55.231 . . . . . . . . 72 K CA . 51066 2 326 . 2 . 2 72 72 LYS CB C 13 25.986 . . . . . . . . 72 K CB . 51066 2 327 . 2 . 2 72 72 LYS N N 15 116.356 . . . . . . . . 72 K N . 51066 2 328 . 2 . 2 73 73 GLN H H 1 7.854 . . . . . . . . 73 Q H . 51066 2 329 . 2 . 2 73 73 GLN C C 13 172.122 . . . . . . . . 73 Q C . 51066 2 330 . 2 . 2 73 73 GLN CA C 13 51.401 . . . . . . . . 73 Q CA . 51066 2 331 . 2 . 2 73 73 GLN CB C 13 29.429 . . . . . . . . 73 Q CB . 51066 2 332 . 2 . 2 73 73 GLN N N 15 113 . . . . . . . . 73 Q N . 51066 2 333 . 2 . 2 74 74 LEU H H 1 10.254 . . . . . . . . 74 L H . 51066 2 334 . 2 . 2 74 74 LEU C C 13 174.745 . . . . . . . . 74 L C . 51066 2 335 . 2 . 2 74 74 LEU CA C 13 50.794 . . . . . . . . 74 L CA . 51066 2 336 . 2 . 2 74 74 LEU CB C 13 40.916 . . . . . . . . 74 L CB . 51066 2 337 . 2 . 2 74 74 LEU N N 15 122.599 . . . . . . . . 74 L N . 51066 2 338 . 2 . 2 75 75 SER H H 1 9.091 . . . . . . . . 75 S H . 51066 2 339 . 2 . 2 75 75 SER C C 13 172.404 . . . . . . . . 75 S C . 51066 2 340 . 2 . 2 75 75 SER CA C 13 54.605 . . . . . . . . 75 S CA . 51066 2 341 . 2 . 2 75 75 SER CB C 13 63.079 . . . . . . . . 75 S CB . 51066 2 342 . 2 . 2 75 75 SER N N 15 119.393 . . . . . . . . 75 S N . 51066 2 343 . 2 . 2 76 76 PHE H H 1 9.956 . . . . . . . . 76 F H . 51066 2 344 . 2 . 2 76 76 PHE C C 13 173.779 . . . . . . . . 76 F C . 51066 2 345 . 2 . 2 76 76 PHE CA C 13 61.578 . . . . . . . . 76 F CA . 51066 2 346 . 2 . 2 76 76 PHE CB C 13 35.429 . . . . . . . . 76 F CB . 51066 2 347 . 2 . 2 76 76 PHE N N 15 123.896 . . . . . . . . 76 F N . 51066 2 348 . 2 . 2 77 77 GLU H H 1 9.052 . . . . . . . . 77 E H . 51066 2 349 . 2 . 2 77 77 GLU C C 13 175.098 . . . . . . . . 77 E C . 51066 2 350 . 2 . 2 77 77 GLU CA C 13 57.956 . . . . . . . . 77 E CA . 51066 2 351 . 2 . 2 77 77 GLU CB C 13 26.655 . . . . . . . . 77 E CB . 51066 2 352 . 2 . 2 77 77 GLU N N 15 116.639 . . . . . . . . 77 E N . 51066 2 353 . 2 . 2 78 78 GLU H H 1 7.343 . . . . . . . . 78 E H . 51066 2 354 . 2 . 2 78 78 GLU C C 13 177.143 . . . . . . . . 78 E C . 51066 2 355 . 2 . 2 78 78 GLU CA C 13 55.993 . . . . . . . . 78 E CA . 51066 2 356 . 2 . 2 78 78 GLU CB C 13 28.085 . . . . . . . . 78 E CB . 51066 2 357 . 2 . 2 78 78 GLU N N 15 116.329 . . . . . . . . 78 E N . 51066 2 358 . 2 . 2 79 79 PHE H H 1 8.659 . . . . . . . . 79 F H . 51066 2 359 . 2 . 2 79 79 PHE C C 13 174.934 . . . . . . . . 79 F C . 51066 2 360 . 2 . 2 79 79 PHE CA C 13 59.431 . . . . . . . . 79 F CA . 51066 2 361 . 2 . 2 79 79 PHE CB C 13 38.335 . . . . . . . . 79 F CB . 51066 2 362 . 2 . 2 79 79 PHE N N 15 119.289 . . . . . . . . 79 F N . 51066 2 363 . 2 . 2 80 80 ILE H H 1 8.898 . . . . . . . . 80 I H . 51066 2 364 . 2 . 2 80 80 ILE C C 13 173.308 . . . . . . . . 80 I C . 51066 2 365 . 2 . 2 80 80 ILE CA C 13 60.858 . . . . . . . . 80 I CA . 51066 2 366 . 2 . 2 80 80 ILE CB C 13 34.432 . . . . . . . . 80 I CB . 51066 2 367 . 2 . 2 80 80 ILE N N 15 118.834 . . . . . . . . 80 I N . 51066 2 368 . 2 . 2 81 81 MET H H 1 6.944 . . . . . . . . 81 M H . 51066 2 369 . 2 . 2 81 81 MET C C 13 177.207 . . . . . . . . 81 M C . 51066 2 370 . 2 . 2 81 81 MET CA C 13 54.589 . . . . . . . . 81 M CA . 51066 2 371 . 2 . 2 81 81 MET CB C 13 26.847 . . . . . . . . 81 M CB . 51066 2 372 . 2 . 2 81 81 MET N N 15 117.934 . . . . . . . . 81 M N . 51066 2 373 . 2 . 2 82 82 LEU H H 1 7.498 . . . . . . . . 82 L H . 51066 2 374 . 2 . 2 82 82 LEU C C 13 175.288 . . . . . . . . 82 L C . 51066 2 375 . 2 . 2 82 82 LEU CA C 13 55.358 . . . . . . . . 82 L CA . 51066 2 376 . 2 . 2 82 82 LEU CB C 13 37.55 . . . . . . . . 82 L CB . 51066 2 377 . 2 . 2 82 82 LEU N N 15 119.711 . . . . . . . . 82 L N . 51066 2 378 . 2 . 2 83 83 MET H H 1 6.891 . . . . . . . . 83 M H . 51066 2 379 . 2 . 2 83 83 MET C C 13 176.493 . . . . . . . . 83 M C . 51066 2 380 . 2 . 2 83 83 MET CA C 13 55.048 . . . . . . . . 83 M CA . 51066 2 381 . 2 . 2 83 83 MET CB C 13 31.095 . . . . . . . . 83 M CB . 51066 2 382 . 2 . 2 83 83 MET N N 15 114.105 . . . . . . . . 83 M N . 51066 2 383 . 2 . 2 84 84 ALA H H 1 8.191 . . . . . . . . 84 A H . 51066 2 384 . 2 . 2 84 84 ALA C C 13 175.625 . . . . . . . . 84 A C . 51066 2 385 . 2 . 2 84 84 ALA CA C 13 53.813 . . . . . . . . 84 A CA . 51066 2 386 . 2 . 2 84 84 ALA CB C 13 15.655 . . . . . . . . 84 A CB . 51066 2 387 . 2 . 2 84 84 ALA N N 15 121.915 . . . . . . . . 84 A N . 51066 2 388 . 2 . 2 85 85 ARG H H 1 8.034 . . . . . . . . 85 R H . 51066 2 389 . 2 . 2 85 85 ARG C C 13 176.988 . . . . . . . . 85 R C . 51066 2 390 . 2 . 2 85 85 ARG CA C 13 58.052 . . . . . . . . 85 R CA . 51066 2 391 . 2 . 2 85 85 ARG CB C 13 27.867 . . . . . . . . 85 R CB . 51066 2 392 . 2 . 2 85 85 ARG N N 15 117.845 . . . . . . . . 85 R N . 51066 2 393 . 2 . 2 86 86 LEU H H 1 8.572 . . . . . . . . 86 L H . 51066 2 394 . 2 . 2 86 86 LEU CA C 13 55.384 . . . . . . . . 86 L CA . 51066 2 395 . 2 . 2 86 86 LEU CB C 13 39.639 . . . . . . . . 86 L CB . 51066 2 396 . 2 . 2 86 86 LEU N N 15 117.767 . . . . . . . . 86 L N . 51066 2 397 . 2 . 2 87 87 THR C C 13 173.689 . . . . . . . . 87 T C . 51066 2 398 . 2 . 2 87 87 THR CA C 13 65.861 . . . . . . . . 87 T CA . 51066 2 399 . 2 . 2 87 87 THR CB C 13 79.988 . . . . . . . . 87 T CB . 51066 2 400 . 2 . 2 88 88 TRP H H 1 8.576 . . . . . . . . 88 W H . 51066 2 401 . 2 . 2 88 88 TRP C C 13 174.126 . . . . . . . . 88 W C . 51066 2 402 . 2 . 2 88 88 TRP CA C 13 58.768 . . . . . . . . 88 W CA . 51066 2 403 . 2 . 2 88 88 TRP CB C 13 26.906 . . . . . . . . 88 W CB . 51066 2 404 . 2 . 2 88 88 TRP N N 15 121.931 . . . . . . . . 88 W N . 51066 2 405 . 2 . 2 89 89 ALA H H 1 8.292 . . . . . . . . 89 A H . 51066 2 406 . 2 . 2 89 89 ALA C C 13 177.56 . . . . . . . . 89 A C . 51066 2 407 . 2 . 2 89 89 ALA CA C 13 53.122 . . . . . . . . 89 A CA . 51066 2 408 . 2 . 2 89 89 ALA CB C 13 15.586 . . . . . . . . 89 A CB . 51066 2 409 . 2 . 2 89 89 ALA N N 15 118.732 . . . . . . . . 89 A N . 51066 2 410 . 2 . 2 90 90 SER H H 1 7.837 . . . . . . . . 90 S H . 51066 2 411 . 2 . 2 90 90 SER C C 13 173.893 . . . . . . . . 90 S C . 51066 2 412 . 2 . 2 90 90 SER CA C 13 58.546 . . . . . . . . 90 S CA . 51066 2 413 . 2 . 2 90 90 SER CB C 13 60.807 . . . . . . . . 90 S CB . 51066 2 414 . 2 . 2 90 90 SER N N 15 112.632 . . . . . . . . 90 S N . 51066 2 415 . 2 . 2 91 91 HIS H H 1 8.256 . . . . . . . . 91 H H . 51066 2 416 . 2 . 2 91 91 HIS C C 13 174.499 . . . . . . . . 91 H C . 51066 2 417 . 2 . 2 91 91 HIS CA C 13 58.596 . . . . . . . . 91 H CA . 51066 2 418 . 2 . 2 91 91 HIS CB C 13 27.385 . . . . . . . . 91 H CB . 51066 2 419 . 2 . 2 91 91 HIS N N 15 120.597 . . . . . . . . 91 H N . 51066 2 420 . 2 . 2 92 92 GLU H H 1 8.195 . . . . . . . . 92 E H . 51066 2 421 . 2 . 2 92 92 GLU C C 13 175.706 . . . . . . . . 92 E C . 51066 2 422 . 2 . 2 92 92 GLU CA C 13 56.082 . . . . . . . . 92 E CA . 51066 2 423 . 2 . 2 92 92 GLU CB C 13 27.312 . . . . . . . . 92 E CB . 51066 2 424 . 2 . 2 92 92 GLU N N 15 117.016 . . . . . . . . 92 E N . 51066 2 425 . 2 . 2 93 93 LYS H H 1 7.605 . . . . . . . . 93 K H . 51066 2 426 . 2 . 2 93 93 LYS C C 13 175.567 . . . . . . . . 93 K C . 51066 2 427 . 2 . 2 93 93 LYS CA C 13 55.923 . . . . . . . . 93 K CA . 51066 2 428 . 2 . 2 93 93 LYS CB C 13 29.492 . . . . . . . . 93 K CB . 51066 2 429 . 2 . 2 93 93 LYS N N 15 118.016 . . . . . . . . 93 K N . 51066 2 430 . 2 . 2 94 94 MET H H 1 7.808 . . . . . . . . 94 M H . 51066 2 431 . 2 . 2 94 94 MET C C 13 174.04 . . . . . . . . 94 M C . 51066 2 432 . 2 . 2 94 94 MET CA C 13 55.778 . . . . . . . . 94 M CA . 51066 2 433 . 2 . 2 94 94 MET CB C 13 30.379 . . . . . . . . 94 M CB . 51066 2 434 . 2 . 2 94 94 MET N N 15 117.157 . . . . . . . . 94 M N . 51066 2 435 . 2 . 2 95 95 HIS H H 1 7.683 . . . . . . . . 95 H H . 51066 2 436 . 2 . 2 95 95 HIS C C 13 172.335 . . . . . . . . 95 H C . 51066 2 437 . 2 . 2 95 95 HIS CA C 13 54.335 . . . . . . . . 95 H CA . 51066 2 438 . 2 . 2 95 95 HIS CB C 13 27.748 . . . . . . . . 95 H CB . 51066 2 439 . 2 . 2 95 95 HIS N N 15 115.886 . . . . . . . . 95 H N . 51066 2 440 . 2 . 2 96 96 GLU H H 1 7.871 . . . . . . . . 96 E H . 51066 2 441 . 2 . 2 96 96 GLU C C 13 174.35 . . . . . . . . 96 E C . 51066 2 442 . 2 . 2 96 96 GLU CA C 13 55.499 . . . . . . . . 96 E CA . 51066 2 443 . 2 . 2 96 96 GLU CB C 13 27.769 . . . . . . . . 96 E CB . 51066 2 444 . 2 . 2 96 96 GLU N N 15 120.942 . . . . . . . . 96 E N . 51066 2 445 . 2 . 2 97 97 GLY H H 1 8.412 . . . . . . . . 97 G H . 51066 2 446 . 2 . 2 97 97 GLY C C 13 171.366 . . . . . . . . 97 G C . 51066 2 447 . 2 . 2 97 97 GLY CA C 13 43.465 . . . . . . . . 97 G CA . 51066 2 448 . 2 . 2 97 97 GLY N N 15 108.976 . . . . . . . . 97 G N . 51066 2 449 . 2 . 2 98 98 ASP H H 1 8.191 . . . . . . . . 98 D H . 51066 2 450 . 2 . 2 98 98 ASP C C 13 173.602 . . . . . . . . 98 D C . 51066 2 451 . 2 . 2 98 98 ASP CA C 13 52.775 . . . . . . . . 98 D CA . 51066 2 452 . 2 . 2 98 98 ASP CB C 13 39.181 . . . . . . . . 98 D CB . 51066 2 453 . 2 . 2 98 98 ASP N N 15 120.048 . . . . . . . . 98 D N . 51066 2 454 . 2 . 2 99 99 GLU H H 1 8.498 . . . . . . . . 99 E H . 51066 2 455 . 2 . 2 99 99 GLU C C 13 174.004 . . . . . . . . 99 E C . 51066 2 456 . 2 . 2 99 99 GLU CA C 13 54.703 . . . . . . . . 99 E CA . 51066 2 457 . 2 . 2 99 99 GLU CB C 13 27.976 . . . . . . . . 99 E CB . 51066 2 458 . 2 . 2 99 99 GLU N N 15 119.986 . . . . . . . . 99 E N . 51066 2 459 . 2 . 2 100 100 GLY H H 1 8.291 . . . . . . . . 100 G H . 51066 2 460 . 2 . 2 100 100 GLY CA C 13 42.759 . . . . . . . . 100 G CA . 51066 2 461 . 2 . 2 100 100 GLY N N 15 108.922 . . . . . . . . 100 G N . 51066 2 462 . 2 . 2 101 101 PRO C C 13 175.014 . . . . . . . . 101 P C . 51066 2 463 . 2 . 2 101 101 PRO CA C 13 61.689 . . . . . . . . 101 P CA . 51066 2 464 . 2 . 2 101 101 PRO CB C 13 29.74 . . . . . . . . 101 P CB . 51066 2 465 . 2 . 2 102 102 GLY H H 1 8.537 . . . . . . . . 102 G H . 51066 2 466 . 2 . 2 102 102 GLY C C 13 171.302 . . . . . . . . 102 G C . 51066 2 467 . 2 . 2 102 102 GLY CA C 13 43.453 . . . . . . . . 102 G CA . 51066 2 468 . 2 . 2 102 102 GLY N N 15 108.24 . . . . . . . . 102 G N . 51066 2 469 . 2 . 2 103 103 HIS H H 1 8.083 . . . . . . . . 103 H H . 51066 2 470 . 2 . 2 103 103 HIS C C 13 171.965 . . . . . . . . 103 H C . 51066 2 471 . 2 . 2 103 103 HIS CA C 13 54.355 . . . . . . . . 103 H CA . 51066 2 472 . 2 . 2 103 103 HIS CB C 13 28.496 . . . . . . . . 103 H CB . 51066 2 473 . 2 . 2 103 103 HIS N N 15 118.243 . . . . . . . . 103 H N . 51066 2 474 . 2 . 2 104 104 HIS H H 1 8.336 . . . . . . . . 104 H H . 51066 2 475 . 2 . 2 104 104 HIS C C 13 171.525 . . . . . . . . 104 H C . 51066 2 476 . 2 . 2 104 104 HIS CA C 13 52.055 . . . . . . . . 104 H CA . 51066 2 477 . 2 . 2 104 104 HIS CB C 13 30.191 . . . . . . . . 104 H CB . 51066 2 478 . 2 . 2 104 104 HIS N N 15 124.055 . . . . . . . . 104 H N . 51066 2 479 . 2 . 2 105 105 HIS H H 1 8.139 . . . . . . . . 105 H H . 51066 2 480 . 2 . 2 105 105 HIS CA C 13 54.621 . . . . . . . . 105 H CA . 51066 2 481 . 2 . 2 105 105 HIS CB C 13 31.247 . . . . . . . . 105 H CB . 51066 2 482 . 2 . 2 105 105 HIS N N 15 121.642 . . . . . . . . 105 H N . 51066 2 483 . 2 . 2 107 107 PRO C C 13 174.723 . . . . . . . . 107 P C . 51066 2 484 . 2 . 2 107 107 PRO CA C 13 61.44 . . . . . . . . 107 P CA . 51066 2 485 . 2 . 2 107 107 PRO CB C 13 29.849 . . . . . . . . 107 P CB . 51066 2 486 . 2 . 2 108 108 GLY H H 1 8.546 . . . . . . . . 108 G H . 51066 2 487 . 2 . 2 108 108 GLY C C 13 171.517 . . . . . . . . 108 G C . 51066 2 488 . 2 . 2 108 108 GLY CA C 13 43.353 . . . . . . . . 108 G CA . 51066 2 489 . 2 . 2 108 108 GLY N N 15 108.822 . . . . . . . . 108 G N . 51066 2 490 . 2 . 2 109 109 LEU H H 1 8.218 . . . . . . . . 109 L H . 51066 2 491 . 2 . 2 109 109 LEU C C 13 175.323 . . . . . . . . 109 L C . 51066 2 492 . 2 . 2 109 109 LEU CA C 13 53.549 . . . . . . . . 109 L CA . 51066 2 493 . 2 . 2 109 109 LEU CB C 13 39.776 . . . . . . . . 109 L CB . 51066 2 494 . 2 . 2 109 109 LEU N N 15 121.2 . . . . . . . . 109 L N . 51066 2 495 . 2 . 2 110 110 GLY H H 1 8.557 . . . . . . . . 110 G H . 51066 2 496 . 2 . 2 110 110 GLY C C 13 171.469 . . . . . . . . 110 G C . 51066 2 497 . 2 . 2 110 110 GLY CA C 13 43.528 . . . . . . . . 110 G CA . 51066 2 498 . 2 . 2 110 110 GLY N N 15 109.241 . . . . . . . . 110 G N . 51066 2 499 . 2 . 2 111 111 GLU H H 1 8.259 . . . . . . . . 111 E H . 51066 2 500 . 2 . 2 111 111 GLU C C 13 174.267 . . . . . . . . 111 E C . 51066 2 501 . 2 . 2 111 111 GLU CA C 13 54.635 . . . . . . . . 111 E CA . 51066 2 502 . 2 . 2 111 111 GLU CB C 13 28.131 . . . . . . . . 111 E CB . 51066 2 503 . 2 . 2 111 111 GLU N N 15 119.743 . . . . . . . . 111 E N . 51066 2 504 . 2 . 2 112 112 GLY H H 1 8.513 . . . . . . . . 112 G H . 51066 2 505 . 2 . 2 112 112 GLY C C 13 171.068 . . . . . . . . 112 G C . 51066 2 506 . 2 . 2 112 112 GLY CA C 13 43.404 . . . . . . . . 112 G CA . 51066 2 507 . 2 . 2 112 112 GLY N N 15 109.229 . . . . . . . . 112 G N . 51066 2 508 . 2 . 2 113 113 THR H H 1 8.093 . . . . . . . . 113 T H . 51066 2 509 . 2 . 2 113 113 THR CA C 13 57.81 . . . . . . . . 113 T CA . 51066 2 510 . 2 . 2 113 113 THR CB C 13 67.876 . . . . . . . . 113 T CB . 51066 2 511 . 2 . 2 113 113 THR N N 15 115.754 . . . . . . . . 113 T N . 51066 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51066 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Assignment of S100A9 in Calprotectin in Calprotectin in the Presence of Excess Ca(II) Ions' _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 10 '2D 1H-15N HSQC' . . . 51066 3 11 '2D 1H-15N HSQC' . . . 51066 3 12 '2D 1H-15N HSQC' . . . 51066 3 13 '2D 1H-15N HSQC' . . . 51066 3 14 '2D 1H-15N HSQC' . . . 51066 3 15 '2D 1H-15N TROSY' . . . 51066 3 16 '3D HNCACB' . . . 51066 3 17 '3D HNCO' . . . 51066 3 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 . . 51066 3 2 $software_2 . . 51066 3 4 $software_4 . . 51066 3 5 $software_5 . . 51066 3 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 . 2 . 2 107 107 PRO C C 13 174.018 . . . . . . . . 107 P C . 51066 3 2 . 2 . 2 108 108 GLY H H 1 8.649 . . . . . . . . 108 G H . 51066 3 3 . 2 . 2 108 108 GLY C C 13 171.191 . . . . . . . . 108 G C . 51066 3 4 . 2 . 2 108 108 GLY CA C 13 43.454 . . . . . . . . 108 G CA . 51066 3 5 . 2 . 2 108 108 GLY N N 15 109.617 . . . . . . . . 108 G N . 51066 3 6 . 2 . 2 109 109 LEU H H 1 8.41 . . . . . . . . 109 L H . 51066 3 7 . 2 . 2 109 109 LEU CA C 13 53.6 . . . . . . . . 109 L CA . 51066 3 8 . 2 . 2 109 109 LEU CB C 13 39.854 . . . . . . . . 109 L CB . 51066 3 9 . 2 . 2 109 109 LEU N N 15 121.26 . . . . . . . . 109 L N . 51066 3 10 . 2 . 2 112 112 GLY H H 1 8.534 . . . . . . . . 112 G H . 51066 3 11 . 2 . 2 112 112 GLY C C 13 170.231 . . . . . . . . 112 G C . 51066 3 12 . 2 . 2 112 112 GLY CA C 13 43.52 . . . . . . . . 112 G CA . 51066 3 13 . 2 . 2 112 112 GLY N N 15 109.623 . . . . . . . . 112 G N . 51066 3 14 . 2 . 2 113 113 THR H H 1 7.807 . . . . . . . . 113 T H . 51066 3 15 . 2 . 2 113 113 THR CA C 13 56.974 . . . . . . . . 113 T CA . 51066 3 16 . 2 . 2 113 113 THR CB C 13 68.575 . . . . . . . . 113 T CB . 51066 3 17 . 2 . 2 113 113 THR N N 15 113.231 . . . . . . . . 113 T N . 51066 3 stop_ save_