################################### # 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 53757 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Staphylococcus aureus protein A, immunoglobulin-binding B domain, L20A at pH 3.4' _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' . . . 53757 1 2 '3D HNCACB' . . . 53757 1 3 '3D HN(CO)CACB' . . . 53757 1 4 '3D HNCA' . . . 53757 1 5 '3D HN(CO)CA' . . . 53757 1 6 '3D HNCO' . . . 53757 1 7 '3D HNCACO' . . . 53757 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 . . 53757 1 2 $software_2 . . 53757 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 GLY C C 13 167.358 . . 1 . . . . . 1 G C . 53757 1 2 . 1 . 1 1 1 GLY CA C 13 40.413 . . 1 . . . . . 1 G CA . 53757 1 3 . 1 . 1 2 2 SER H H 1 8.517 . . 1 . . . . . 2 S H . 53757 1 4 . 1 . 1 2 2 SER C C 13 171.567 . . 1 . . . . . 2 S C . 53757 1 5 . 1 . 1 2 2 SER CA C 13 55.393 . . 1 . . . . . 2 S CA . 53757 1 6 . 1 . 1 2 2 SER CB C 13 61.192 . . 1 . . . . . 2 S CB . 53757 1 7 . 1 . 1 2 2 SER N N 15 115.361 . . 1 . . . . . 2 S N . 53757 1 8 . 1 . 1 3 3 HIS H H 1 8.610 . . 1 . . . . . 3 H H . 53757 1 9 . 1 . 1 3 3 HIS C C 13 171.567 . . 1 . . . . . 3 H C . 53757 1 10 . 1 . 1 3 3 HIS CA C 13 52.524 . . 1 . . . . . 3 H CA . 53757 1 11 . 1 . 1 3 3 HIS CB C 13 25.832 . . 1 . . . . . 3 H CB . 53757 1 12 . 1 . 1 3 3 HIS N N 15 120.550 . . 1 . . . . . 3 H N . 53757 1 13 . 1 . 1 4 4 MET H H 1 8.313 . . 1 . . . . . 4 M H . 53757 1 14 . 1 . 1 4 4 MET C C 13 173.112 . . 1 . . . . . 4 M C . 53757 1 15 . 1 . 1 4 4 MET CA C 13 52.740 . . 1 . . . . . 4 M CA . 53757 1 16 . 1 . 1 4 4 MET CB C 13 29.946 . . 1 . . . . . 4 M CB . 53757 1 17 . 1 . 1 4 4 MET N N 15 121.996 . . 1 . . . . . 4 M N . 53757 1 18 . 1 . 1 5 5 ALA H H 1 8.290 . . 1 . . . . . 5 A H . 53757 1 19 . 1 . 1 5 5 ALA C C 13 174.558 . . 1 . . . . . 5 A C . 53757 1 20 . 1 . 1 5 5 ALA CA C 13 49.755 . . 1 . . . . . 5 A CA . 53757 1 21 . 1 . 1 5 5 ALA CB C 13 16.176 . . 1 . . . . . 5 A CB . 53757 1 22 . 1 . 1 5 5 ALA N N 15 125.182 . . 1 . . . . . 5 A N . 53757 1 23 . 1 . 1 6 6 ASP H H 1 8.134 . . 1 . . . . . 6 D H . 53757 1 24 . 1 . 1 6 6 ASP C C 13 172.580 . . 1 . . . . . 6 D C . 53757 1 25 . 1 . 1 6 6 ASP CA C 13 50.519 . . 1 . . . . . 6 D CA . 53757 1 26 . 1 . 1 6 6 ASP CB C 13 36.374 . . 1 . . . . . 6 D CB . 53757 1 27 . 1 . 1 6 6 ASP N N 15 118.693 . . 1 . . . . . 6 D N . 53757 1 28 . 1 . 1 7 7 ASN H H 1 8.147 . . 1 . . . . . 7 N H . 53757 1 29 . 1 . 1 7 7 ASN C C 13 172.344 . . 1 . . . . . 7 N C . 53757 1 30 . 1 . 1 7 7 ASN CA C 13 50.732 . . 1 . . . . . 7 N CA . 53757 1 31 . 1 . 1 7 7 ASN CB C 13 35.795 . . 1 . . . . . 7 N CB . 53757 1 32 . 1 . 1 7 7 ASN N N 15 119.427 . . 1 . . . . . 7 N N . 53757 1 33 . 1 . 1 8 8 LYS H H 1 7.995 . . 1 . . . . . 8 K H . 53757 1 34 . 1 . 1 8 8 LYS C C 13 173.772 . . 1 . . . . . 8 K C . 53757 1 35 . 1 . 1 8 8 LYS CA C 13 53.734 . . 1 . . . . . 8 K CA . 53757 1 36 . 1 . 1 8 8 LYS CB C 13 29.565 . . 1 . . . . . 8 K CB . 53757 1 37 . 1 . 1 8 8 LYS N N 15 120.635 . . 1 . . . . . 8 K N . 53757 1 38 . 1 . 1 9 9 PHE H H 1 7.959 . . 1 . . . . . 9 F H . 53757 1 39 . 1 . 1 9 9 PHE C C 13 173.966 . . 1 . . . . . 9 F C . 53757 1 40 . 1 . 1 9 9 PHE CA C 13 53.274 . . 1 . . . . . 9 F CA . 53757 1 41 . 1 . 1 9 9 PHE CB C 13 36.773 . . 1 . . . . . 9 F CB . 53757 1 42 . 1 . 1 9 9 PHE N N 15 120.038 . . 1 . . . . . 9 F N . 53757 1 43 . 1 . 1 10 10 ASN H H 1 8.256 . . 1 . . . . . 10 N H . 53757 1 44 . 1 . 1 10 10 ASN C C 13 172.957 . . 1 . . . . . 10 N C . 53757 1 45 . 1 . 1 10 10 ASN CA C 13 49.598 . . 1 . . . . . 10 N CA . 53757 1 46 . 1 . 1 10 10 ASN CB C 13 35.252 . . 1 . . . . . 10 N CB . 53757 1 47 . 1 . 1 10 10 ASN N N 15 120.553 . . 1 . . . . . 10 N N . 53757 1 48 . 1 . 1 11 11 LYS H H 1 8.197 . . 1 . . . . . 11 K H . 53757 1 49 . 1 . 1 11 11 LYS C C 13 175.691 . . 1 . . . . . 11 K C . 53757 1 50 . 1 . 1 11 11 LYS CA C 13 56.875 . . 1 . . . . . 11 K CA . 53757 1 51 . 1 . 1 11 11 LYS CB C 13 29.272 . . 1 . . . . . 11 K CB . 53757 1 52 . 1 . 1 11 11 LYS N N 15 119.277 . . 1 . . . . . 11 K N . 53757 1 53 . 1 . 1 12 12 GLU H H 1 8.037 . . 1 . . . . . 12 E H . 53757 1 54 . 1 . 1 12 12 GLU C C 13 176.567 . . 1 . . . . . 12 E C . 53757 1 55 . 1 . 1 12 12 GLU CA C 13 56.241 . . 1 . . . . . 12 E CA . 53757 1 56 . 1 . 1 12 12 GLU CB C 13 24.722 . . 1 . . . . . 12 E CB . 53757 1 57 . 1 . 1 12 12 GLU N N 15 119.311 . . 1 . . . . . 12 E N . 53757 1 58 . 1 . 1 13 13 GLN H H 1 8.335 . . 1 . . . . . 13 Q H . 53757 1 59 . 1 . 1 13 13 GLN C C 13 174.647 . . 1 . . . . . 13 Q C . 53757 1 60 . 1 . 1 13 13 GLN CA C 13 55.847 . . 1 . . . . . 13 Q CA . 53757 1 61 . 1 . 1 13 13 GLN CB C 13 24.531 . . 1 . . . . . 13 Q CB . 53757 1 62 . 1 . 1 13 13 GLN N N 15 121.093 . . 1 . . . . . 13 Q N . 53757 1 63 . 1 . 1 14 14 GLN H H 1 8.429 . . 1 . . . . . 14 Q H . 53757 1 64 . 1 . 1 14 14 GLN C C 13 175.679 . . 1 . . . . . 14 Q C . 53757 1 65 . 1 . 1 14 14 GLN CA C 13 55.857 . . 1 . . . . . 14 Q CA . 53757 1 66 . 1 . 1 14 14 GLN CB C 13 25.503 . . 1 . . . . . 14 Q CB . 53757 1 67 . 1 . 1 14 14 GLN N N 15 118.767 . . 1 . . . . . 14 Q N . 53757 1 68 . 1 . 1 15 15 ASN H H 1 8.069 . . 1 . . . . . 15 N H . 53757 1 69 . 1 . 1 15 15 ASN C C 13 174.375 . . 1 . . . . . 15 N C . 53757 1 70 . 1 . 1 15 15 ASN CA C 13 53.165 . . 1 . . . . . 15 N CA . 53757 1 71 . 1 . 1 15 15 ASN CB C 13 35.324 . . 1 . . . . . 15 N CB . 53757 1 72 . 1 . 1 15 15 ASN N N 15 118.260 . . 1 . . . . . 15 N N . 53757 1 73 . 1 . 1 16 16 ALA H H 1 7.853 . . 1 . . . . . 16 A H . 53757 1 74 . 1 . 1 16 16 ALA C C 13 175.482 . . 1 . . . . . 16 A C . 53757 1 75 . 1 . 1 16 16 ALA CA C 13 52.556 . . 1 . . . . . 16 A CA . 53757 1 76 . 1 . 1 16 16 ALA CB C 13 15.331 . . 1 . . . . . 16 A CB . 53757 1 77 . 1 . 1 16 16 ALA N N 15 122.734 . . 1 . . . . . 16 A N . 53757 1 78 . 1 . 1 17 17 PHE H H 1 8.105 . . 1 . . . . . 17 F H . 53757 1 79 . 1 . 1 17 17 PHE C C 13 173.834 . . 1 . . . . . 17 F C . 53757 1 80 . 1 . 1 17 17 PHE CA C 13 58.139 . . 1 . . . . . 17 F CA . 53757 1 81 . 1 . 1 17 17 PHE CB C 13 35.813 . . 1 . . . . . 17 F CB . 53757 1 82 . 1 . 1 17 17 PHE N N 15 117.295 . . 1 . . . . . 17 F N . 53757 1 83 . 1 . 1 18 18 TYR H H 1 8.072 . . 1 . . . . . 18 Y H . 53757 1 84 . 1 . 1 18 18 TYR C C 13 175.903 . . 1 . . . . . 18 Y C . 53757 1 85 . 1 . 1 18 18 TYR CA C 13 59.631 . . 1 . . . . . 18 Y CA . 53757 1 86 . 1 . 1 18 18 TYR CB C 13 35.496 . . 1 . . . . . 18 Y CB . 53757 1 87 . 1 . 1 18 18 TYR N N 15 117.691 . . 1 . . . . . 18 Y N . 53757 1 88 . 1 . 1 19 19 GLU H H 1 8.258 . . 1 . . . . . 19 E H . 53757 1 89 . 1 . 1 19 19 GLU C C 13 176.353 . . 1 . . . . . 19 E C . 53757 1 90 . 1 . 1 19 19 GLU CA C 13 56.406 . . 1 . . . . . 19 E CA . 53757 1 91 . 1 . 1 19 19 GLU CB C 13 25.476 . . 1 . . . . . 19 E CB . 53757 1 92 . 1 . 1 19 19 GLU N N 15 118.314 . . 1 . . . . . 19 E N . 53757 1 93 . 1 . 1 20 20 ILE H H 1 8.011 . . 1 . . . . . 20 I H . 53757 1 94 . 1 . 1 20 20 ILE C C 13 174.810 . . 1 . . . . . 20 I C . 53757 1 95 . 1 . 1 20 20 ILE CA C 13 62.248 . . 1 . . . . . 20 I CA . 53757 1 96 . 1 . 1 20 20 ILE CB C 13 34.608 . . 1 . . . . . 20 I CB . 53757 1 97 . 1 . 1 20 20 ILE N N 15 119.339 . . 1 . . . . . 20 I N . 53757 1 98 . 1 . 1 21 21 LEU H H 1 8.054 . . 1 . . . . . 21 L H . 53757 1 99 . 1 . 1 21 21 LEU C C 13 174.800 . . 1 . . . . . 21 L C . 53757 1 100 . 1 . 1 21 21 LEU CA C 13 54.654 . . 1 . . . . . 21 L CA . 53757 1 101 . 1 . 1 21 21 LEU CB C 13 39.034 . . 1 . . . . . 21 L CB . 53757 1 102 . 1 . 1 21 21 LEU N N 15 118.085 . . 1 . . . . . 21 L N . 53757 1 103 . 1 . 1 22 22 HIS H H 1 7.249 . . 1 . . . . . 22 H H . 53757 1 104 . 1 . 1 22 22 HIS C C 13 171.128 . . 1 . . . . . 22 H C . 53757 1 105 . 1 . 1 22 22 HIS CA C 13 52.503 . . 1 . . . . . 22 H CA . 53757 1 106 . 1 . 1 22 22 HIS CB C 13 25.290 . . 1 . . . . . 22 H CB . 53757 1 107 . 1 . 1 22 22 HIS N N 15 110.686 . . 1 . . . . . 22 H N . 53757 1 108 . 1 . 1 23 23 ALA H H 1 7.096 . . 1 . . . . . 23 A H . 53757 1 109 . 1 . 1 23 23 ALA C C 13 175.090 . . 1 . . . . . 23 A C . 53757 1 110 . 1 . 1 23 23 ALA CA C 13 47.967 . . 1 . . . . . 23 A CA . 53757 1 111 . 1 . 1 23 23 ALA CB C 13 13.598 . . 1 . . . . . 23 A CB . 53757 1 112 . 1 . 1 23 23 ALA N N 15 127.353 . . 1 . . . . . 23 A N . 53757 1 113 . 1 . 1 24 24 PRO C C 13 175.226 . . 1 . . . . . 24 P C . 53757 1 114 . 1 . 1 24 24 PRO CA C 13 62.287 . . 1 . . . . . 24 P CA . 53757 1 115 . 1 . 1 24 24 PRO CB C 13 29.571 . . 1 . . . . . 24 P CB . 53757 1 116 . 1 . 1 25 25 ASN H H 1 8.654 . . 1 . . . . . 25 N H . 53757 1 117 . 1 . 1 25 25 ASN C C 13 173.303 . . 1 . . . . . 25 N C . 53757 1 118 . 1 . 1 25 25 ASN CA C 13 49.705 . . 1 . . . . . 25 N CA . 53757 1 119 . 1 . 1 25 25 ASN CB C 13 35.914 . . 1 . . . . . 25 N CB . 53757 1 120 . 1 . 1 25 25 ASN N N 15 112.684 . . 1 . . . . . 25 N N . 53757 1 121 . 1 . 1 26 26 LEU H H 1 6.389 . . 1 . . . . . 26 L H . 53757 1 122 . 1 . 1 26 26 LEU C C 13 173.483 . . 1 . . . . . 26 L C . 53757 1 123 . 1 . 1 26 26 LEU CA C 13 51.226 . . 1 . . . . . 26 L CA . 53757 1 124 . 1 . 1 26 26 LEU CB C 13 40.348 . . 1 . . . . . 26 L CB . 53757 1 125 . 1 . 1 26 26 LEU N N 15 117.645 . . 1 . . . . . 26 L N . 53757 1 126 . 1 . 1 27 27 ASN H H 1 8.438 . . 1 . . . . . 27 N H . 53757 1 127 . 1 . 1 27 27 ASN C C 13 172.835 . . 1 . . . . . 27 N C . 53757 1 128 . 1 . 1 27 27 ASN CA C 13 48.329 . . 1 . . . . . 27 N CA . 53757 1 129 . 1 . 1 27 27 ASN CB C 13 35.776 . . 1 . . . . . 27 N CB . 53757 1 130 . 1 . 1 27 27 ASN N N 15 119.347 . . 1 . . . . . 27 N N . 53757 1 131 . 1 . 1 28 28 GLU H H 1 8.461 . . 1 . . . . . 28 E H . 53757 1 132 . 1 . 1 28 28 GLU C C 13 174.884 . . 1 . . . . . 28 E C . 53757 1 133 . 1 . 1 28 28 GLU CA C 13 56.763 . . 1 . . . . . 28 E CA . 53757 1 134 . 1 . 1 28 28 GLU CB C 13 25.273 . . 1 . . . . . 28 E CB . 53757 1 135 . 1 . 1 28 28 GLU N N 15 118.069 . . 1 . . . . . 28 E N . 53757 1 136 . 1 . 1 29 29 GLU H H 1 8.051 . . 1 . . . . . 29 E H . 53757 1 137 . 1 . 1 29 29 GLU C C 13 177.410 . . 1 . . . . . 29 E C . 53757 1 138 . 1 . 1 29 29 GLU CA C 13 56.598 . . 1 . . . . . 29 E CA . 53757 1 139 . 1 . 1 29 29 GLU CB C 13 24.510 . . 1 . . . . . 29 E CB . 53757 1 140 . 1 . 1 29 29 GLU N N 15 119.337 . . 1 . . . . . 29 E N . 53757 1 141 . 1 . 1 30 30 GLN H H 1 8.494 . . 1 . . . . . 30 Q H . 53757 1 142 . 1 . 1 30 30 GLN C C 13 176.154 . . 1 . . . . . 30 Q C . 53757 1 143 . 1 . 1 30 30 GLN CA C 13 55.094 . . 1 . . . . . 30 Q CA . 53757 1 144 . 1 . 1 30 30 GLN CB C 13 25.858 . . 1 . . . . . 30 Q CB . 53757 1 145 . 1 . 1 30 30 GLN N N 15 120.339 . . 1 . . . . . 30 Q N . 53757 1 146 . 1 . 1 31 31 ARG H H 1 8.523 . . 1 . . . . . 31 R H . 53757 1 147 . 1 . 1 31 31 ARG C C 13 174.791 . . 1 . . . . . 31 R C . 53757 1 148 . 1 . 1 31 31 ARG CA C 13 57.885 . . 1 . . . . . 31 R CA . 53757 1 149 . 1 . 1 31 31 ARG CB C 13 27.747 . . 1 . . . . . 31 R CB . 53757 1 150 . 1 . 1 31 31 ARG N N 15 119.271 . . 1 . . . . . 31 R N . 53757 1 151 . 1 . 1 32 32 ASN H H 1 8.424 . . 1 . . . . . 32 N H . 53757 1 152 . 1 . 1 32 32 ASN C C 13 175.706 . . 1 . . . . . 32 N C . 53757 1 153 . 1 . 1 32 32 ASN CA C 13 53.083 . . 1 . . . . . 32 N CA . 53757 1 154 . 1 . 1 32 32 ASN CB C 13 34.766 . . 1 . . . . . 32 N CB . 53757 1 155 . 1 . 1 32 32 ASN N N 15 115.635 . . 1 . . . . . 32 N N . 53757 1 156 . 1 . 1 33 33 GLY H H 1 7.913 . . 1 . . . . . 33 G H . 53757 1 157 . 1 . 1 33 33 GLY C C 13 173.876 . . 1 . . . . . 33 G C . 53757 1 158 . 1 . 1 33 33 GLY CA C 13 44.252 . . 1 . . . . . 33 G CA . 53757 1 159 . 1 . 1 33 33 GLY N N 15 108.165 . . 1 . . . . . 33 G N . 53757 1 160 . 1 . 1 34 34 PHE H H 1 7.772 . . 1 . . . . . 34 F H . 53757 1 161 . 1 . 1 34 34 PHE C C 13 175.331 . . 1 . . . . . 34 F C . 53757 1 162 . 1 . 1 34 34 PHE CA C 13 58.763 . . 1 . . . . . 34 F CA . 53757 1 163 . 1 . 1 34 34 PHE CB C 13 36.901 . . 1 . . . . . 34 F CB . 53757 1 164 . 1 . 1 34 34 PHE N N 15 120.538 . . 1 . . . . . 34 F N . 53757 1 165 . 1 . 1 35 35 ILE H H 1 8.212 . . 1 . . . . . 35 I H . 53757 1 166 . 1 . 1 35 35 ILE C C 13 174.877 . . 1 . . . . . 35 I C . 53757 1 167 . 1 . 1 35 35 ILE CA C 13 61.963 . . 1 . . . . . 35 I CA . 53757 1 168 . 1 . 1 35 35 ILE CB C 13 33.949 . . 1 . . . . . 35 I CB . 53757 1 169 . 1 . 1 35 35 ILE N N 15 119.131 . . 1 . . . . . 35 I N . 53757 1 170 . 1 . 1 36 36 GLN H H 1 8.126 . . 1 . . . . . 36 Q H . 53757 1 171 . 1 . 1 36 36 GLN C C 13 175.802 . . 1 . . . . . 36 Q C . 53757 1 172 . 1 . 1 36 36 GLN CA C 13 56.020 . . 1 . . . . . 36 Q CA . 53757 1 173 . 1 . 1 36 36 GLN CB C 13 25.266 . . 1 . . . . . 36 Q CB . 53757 1 174 . 1 . 1 36 36 GLN N N 15 118.876 . . 1 . . . . . 36 Q N . 53757 1 175 . 1 . 1 37 37 SER H H 1 7.915 . . 1 . . . . . 37 S H . 53757 1 176 . 1 . 1 37 37 SER C C 13 172.987 . . 1 . . . . . 37 S C . 53757 1 177 . 1 . 1 37 37 SER CA C 13 59.722 . . 1 . . . . . 37 S CA . 53757 1 178 . 1 . 1 37 37 SER CB C 13 60.633 . . 1 . . . . . 37 S CB . 53757 1 179 . 1 . 1 37 37 SER N N 15 115.470 . . 1 . . . . . 37 S N . 53757 1 180 . 1 . 1 38 38 LEU H H 1 8.146 . . 1 . . . . . 38 L H . 53757 1 181 . 1 . 1 38 38 LEU C C 13 175.157 . . 1 . . . . . 38 L C . 53757 1 182 . 1 . 1 38 38 LEU CA C 13 54.993 . . 1 . . . . . 38 L CA . 53757 1 183 . 1 . 1 38 38 LEU CB C 13 39.763 . . 1 . . . . . 38 L CB . 53757 1 184 . 1 . 1 38 38 LEU N N 15 124.034 . . 1 . . . . . 38 L N . 53757 1 185 . 1 . 1 39 39 LYS H H 1 7.921 . . 1 . . . . . 39 K H . 53757 1 186 . 1 . 1 39 39 LYS C C 13 176.291 . . 1 . . . . . 39 K C . 53757 1 187 . 1 . 1 39 39 LYS CA C 13 56.644 . . 1 . . . . . 39 K CA . 53757 1 188 . 1 . 1 39 39 LYS CB C 13 29.777 . . 1 . . . . . 39 K CB . 53757 1 189 . 1 . 1 39 39 LYS N N 15 115.840 . . 1 . . . . . 39 K N . 53757 1 190 . 1 . 1 40 40 ASP H H 1 7.914 . . 1 . . . . . 40 D H . 53757 1 191 . 1 . 1 40 40 ASP C C 13 173.456 . . 1 . . . . . 40 D C . 53757 1 192 . 1 . 1 40 40 ASP CA C 13 52.352 . . 1 . . . . . 40 D CA . 53757 1 193 . 1 . 1 40 40 ASP CB C 13 36.069 . . 1 . . . . . 40 D CB . 53757 1 194 . 1 . 1 40 40 ASP N N 15 116.065 . . 1 . . . . . 40 D N . 53757 1 195 . 1 . 1 41 41 ASP H H 1 7.701 . . 1 . . . . . 41 D H . 53757 1 196 . 1 . 1 41 41 ASP C C 13 169.288 . . 1 . . . . . 41 D C . 53757 1 197 . 1 . 1 41 41 ASP CA C 13 48.331 . . 1 . . . . . 41 D CA . 53757 1 198 . 1 . 1 41 41 ASP CB C 13 35.827 . . 1 . . . . . 41 D CB . 53757 1 199 . 1 . 1 41 41 ASP N N 15 115.137 . . 1 . . . . . 41 D N . 53757 1 200 . 1 . 1 42 42 PRO C C 13 175.924 . . 1 . . . . . 42 P C . 53757 1 201 . 1 . 1 42 42 PRO CA C 13 62.297 . . 1 . . . . . 42 P CA . 53757 1 202 . 1 . 1 42 42 PRO CB C 13 28.772 . . 1 . . . . . 42 P CB . 53757 1 203 . 1 . 1 43 43 SER H H 1 8.069 . . 1 . . . . . 43 S H . 53757 1 204 . 1 . 1 43 43 SER C C 13 173.362 . . 1 . . . . . 43 S C . 53757 1 205 . 1 . 1 43 43 SER CA C 13 58.103 . . 1 . . . . . 43 S CA . 53757 1 206 . 1 . 1 43 43 SER CB C 13 59.842 . . 1 . . . . . 43 S CB . 53757 1 207 . 1 . 1 43 43 SER N N 15 112.737 . . 1 . . . . . 43 S N . 53757 1 208 . 1 . 1 44 44 GLN H H 1 7.759 . . 1 . . . . . 44 Q H . 53757 1 209 . 1 . 1 44 44 GLN C C 13 173.388 . . 1 . . . . . 44 Q C . 53757 1 210 . 1 . 1 44 44 GLN CA C 13 52.311 . . 1 . . . . . 44 Q CA . 53757 1 211 . 1 . 1 44 44 GLN CB C 13 25.068 . . 1 . . . . . 44 Q CB . 53757 1 212 . 1 . 1 44 44 GLN N N 15 120.218 . . 1 . . . . . 44 Q N . 53757 1 213 . 1 . 1 45 45 SER H H 1 7.602 . . 1 . . . . . 45 S H . 53757 1 214 . 1 . 1 45 45 SER C C 13 171.573 . . 1 . . . . . 45 S C . 53757 1 215 . 1 . 1 45 45 SER CA C 13 60.763 . . 1 . . . . . 45 S CA . 53757 1 216 . 1 . 1 45 45 SER CB C 13 59.933 . . 1 . . . . . 45 S CB . 53757 1 217 . 1 . 1 45 45 SER N N 15 115.421 . . 1 . . . . . 45 S N . 53757 1 218 . 1 . 1 46 46 ALA H H 1 8.409 . . 1 . . . . . 46 A H . 53757 1 219 . 1 . 1 46 46 ALA C C 13 178.169 . . 1 . . . . . 46 A C . 53757 1 220 . 1 . 1 46 46 ALA CA C 13 52.786 . . 1 . . . . . 46 A CA . 53757 1 221 . 1 . 1 46 46 ALA CB C 13 14.851 . . 1 . . . . . 46 A CB . 53757 1 222 . 1 . 1 46 46 ALA N N 15 122.894 . . 1 . . . . . 46 A N . 53757 1 223 . 1 . 1 47 47 ASN H H 1 7.781 . . 1 . . . . . 47 N H . 53757 1 224 . 1 . 1 47 47 ASN C C 13 175.093 . . 1 . . . . . 47 N C . 53757 1 225 . 1 . 1 47 47 ASN CA C 13 52.963 . . 1 . . . . . 47 N CA . 53757 1 226 . 1 . 1 47 47 ASN CB C 13 35.207 . . 1 . . . . . 47 N CB . 53757 1 227 . 1 . 1 47 47 ASN N N 15 118.482 . . 1 . . . . . 47 N N . 53757 1 228 . 1 . 1 48 48 LEU H H 1 8.321 . . 1 . . . . . 48 L H . 53757 1 229 . 1 . 1 48 48 LEU C C 13 175.647 . . 1 . . . . . 48 L C . 53757 1 230 . 1 . 1 48 48 LEU CA C 13 55.032 . . 1 . . . . . 48 L CA . 53757 1 231 . 1 . 1 48 48 LEU CB C 13 39.439 . . 1 . . . . . 48 L CB . 53757 1 232 . 1 . 1 48 48 LEU N N 15 121.358 . . 1 . . . . . 48 L N . 53757 1 233 . 1 . 1 49 49 LEU H H 1 8.357 . . 1 . . . . . 49 L H . 53757 1 234 . 1 . 1 49 49 LEU C C 13 175.632 . . 1 . . . . . 49 L C . 53757 1 235 . 1 . 1 49 49 LEU CA C 13 55.161 . . 1 . . . . . 49 L CA . 53757 1 236 . 1 . 1 49 49 LEU CB C 13 38.924 . . 1 . . . . . 49 L CB . 53757 1 237 . 1 . 1 49 49 LEU N N 15 118.790 . . 1 . . . . . 49 L N . 53757 1 238 . 1 . 1 50 50 ALA H H 1 7.453 . . 1 . . . . . 50 A H . 53757 1 239 . 1 . 1 50 50 ALA C C 13 178.365 . . 1 . . . . . 50 A C . 53757 1 240 . 1 . 1 50 50 ALA CA C 13 52.396 . . 1 . . . . . 50 A CA . 53757 1 241 . 1 . 1 50 50 ALA CB C 13 14.881 . . 1 . . . . . 50 A CB . 53757 1 242 . 1 . 1 50 50 ALA N N 15 120.119 . . 1 . . . . . 50 A N . 53757 1 243 . 1 . 1 51 51 GLU H H 1 7.894 . . 1 . . . . . 51 E H . 53757 1 244 . 1 . 1 51 51 GLU C C 13 175.999 . . 1 . . . . . 51 E C . 53757 1 245 . 1 . 1 51 51 GLU CA C 13 55.804 . . 1 . . . . . 51 E CA . 53757 1 246 . 1 . 1 51 51 GLU CB C 13 25.591 . . 1 . . . . . 51 E CB . 53757 1 247 . 1 . 1 51 51 GLU N N 15 118.855 . . 1 . . . . . 51 E N . 53757 1 248 . 1 . 1 52 52 ALA H H 1 8.187 . . 1 . . . . . 52 A H . 53757 1 249 . 1 . 1 52 52 ALA C C 13 176.497 . . 1 . . . . . 52 A C . 53757 1 250 . 1 . 1 52 52 ALA CA C 13 52.387 . . 1 . . . . . 52 A CA . 53757 1 251 . 1 . 1 52 52 ALA CB C 13 14.670 . . 1 . . . . . 52 A CB . 53757 1 252 . 1 . 1 52 52 ALA N N 15 123.246 . . 1 . . . . . 52 A N . 53757 1 253 . 1 . 1 53 53 LYS H H 1 8.208 . . 1 . . . . . 53 K H . 53757 1 254 . 1 . 1 53 53 LYS C C 13 175.946 . . 1 . . . . . 53 K C . 53757 1 255 . 1 . 1 53 53 LYS CA C 13 56.884 . . 1 . . . . . 53 K CA . 53757 1 256 . 1 . 1 53 53 LYS CB C 13 29.358 . . 1 . . . . . 53 K CB . 53757 1 257 . 1 . 1 53 53 LYS N N 15 118.133 . . 1 . . . . . 53 K N . 53757 1 258 . 1 . 1 54 54 LYS H H 1 7.488 . . 1 . . . . . 54 K H . 53757 1 259 . 1 . 1 54 54 LYS C C 13 176.928 . . 1 . . . . . 54 K C . 53757 1 260 . 1 . 1 54 54 LYS CA C 13 56.698 . . 1 . . . . . 54 K CA . 53757 1 261 . 1 . 1 54 54 LYS CB C 13 29.615 . . 1 . . . . . 54 K CB . 53757 1 262 . 1 . 1 54 54 LYS N N 15 119.107 . . 1 . . . . . 54 K N . 53757 1 263 . 1 . 1 55 55 LEU H H 1 7.703 . . 1 . . . . . 55 L H . 53757 1 264 . 1 . 1 55 55 LEU C C 13 175.151 . . 1 . . . . . 55 L C . 53757 1 265 . 1 . 1 55 55 LEU CA C 13 54.734 . . 1 . . . . . 55 L CA . 53757 1 266 . 1 . 1 55 55 LEU CB C 13 39.490 . . 1 . . . . . 55 L CB . 53757 1 267 . 1 . 1 55 55 LEU N N 15 121.263 . . 1 . . . . . 55 L N . 53757 1 268 . 1 . 1 56 56 ASN H H 1 8.490 . . 1 . . . . . 56 N H . 53757 1 269 . 1 . 1 56 56 ASN C C 13 174.858 . . 1 . . . . . 56 N C . 53757 1 270 . 1 . 1 56 56 ASN CA C 13 54.894 . . 1 . . . . . 56 N CA . 53757 1 271 . 1 . 1 56 56 ASN CB C 13 38.033 . . 1 . . . . . 56 N CB . 53757 1 272 . 1 . 1 56 56 ASN N N 15 117.067 . . 1 . . . . . 56 N N . 53757 1 273 . 1 . 1 57 57 ASP H H 1 8.114 . . 1 . . . . . 57 D H . 53757 1 274 . 1 . 1 57 57 ASP C C 13 175.469 . . 1 . . . . . 57 D C . 53757 1 275 . 1 . 1 57 57 ASP CA C 13 53.274 . . 1 . . . . . 57 D CA . 53757 1 276 . 1 . 1 57 57 ASP CB C 13 35.775 . . 1 . . . . . 57 D CB . 53757 1 277 . 1 . 1 57 57 ASP N N 15 117.601 . . 1 . . . . . 57 D N . 53757 1 278 . 1 . 1 58 58 ALA H H 1 7.932 . . 1 . . . . . 58 A H . 53757 1 279 . 1 . 1 58 58 ALA C C 13 176.443 . . 1 . . . . . 58 A C . 53757 1 280 . 1 . 1 58 58 ALA CA C 13 51.418 . . 1 . . . . . 58 A CA . 53757 1 281 . 1 . 1 58 58 ALA CB C 13 15.784 . . 1 . . . . . 58 A CB . 53757 1 282 . 1 . 1 58 58 ALA N N 15 123.000 . . 1 . . . . . 58 A N . 53757 1 283 . 1 . 1 59 59 GLN H H 1 7.378 . . 1 . . . . . 59 Q H . 53757 1 284 . 1 . 1 59 59 GLN C C 13 171.340 . . 1 . . . . . 59 Q C . 53757 1 285 . 1 . 1 59 59 GLN CA C 13 52.229 . . 1 . . . . . 59 Q CA . 53757 1 286 . 1 . 1 59 59 GLN CB C 13 25.225 . . 1 . . . . . 59 Q CB . 53757 1 287 . 1 . 1 59 59 GLN N N 15 114.883 . . 1 . . . . . 59 Q N . 53757 1 288 . 1 . 1 60 60 ALA H H 1 6.965 . . 1 . . . . . 60 A H . 53757 1 289 . 1 . 1 60 60 ALA C C 13 172.679 . . 1 . . . . . 60 A C . 53757 1 290 . 1 . 1 60 60 ALA CA C 13 48.193 . . 1 . . . . . 60 A CA . 53757 1 291 . 1 . 1 60 60 ALA CB C 13 14.894 . . 1 . . . . . 60 A CB . 53757 1 292 . 1 . 1 60 60 ALA N N 15 124.367 . . 1 . . . . . 60 A N . 53757 1 293 . 1 . 1 61 61 PRO C C 13 173.762 . . 1 . . . . . 61 P C . 53757 1 294 . 1 . 1 61 61 PRO CA C 13 60.408 . . 1 . . . . . 61 P CA . 53757 1 295 . 1 . 1 61 61 PRO CB C 13 28.972 . . 1 . . . . . 61 P CB . 53757 1 296 . 1 . 1 62 62 LYS H H 1 8.219 . . 1 . . . . . 62 K H . 53757 1 297 . 1 . 1 62 62 LYS C C 13 177.225 . . 1 . . . . . 62 K C . 53757 1 298 . 1 . 1 62 62 LYS CA C 13 53.515 . . 1 . . . . . 62 K CA . 53757 1 299 . 1 . 1 62 62 LYS CB C 13 30.242 . . 1 . . . . . 62 K CB . 53757 1 300 . 1 . 1 62 62 LYS N N 15 124.916 . . 1 . . . . . 62 K N . 53757 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 53757 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Staphylococcus aureus protein A, immunoglobulin-binding B domain, L20A at pH 5.0' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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 8 '2D 1H-15N HSQC' . . . 53757 2 9 '3D HNCACB' . . . 53757 2 10 '3D HN(CO)CACB' . . . 53757 2 11 '3D HNCA' . . . 53757 2 12 '3D HN(CO)CA' . . . 53757 2 13 '3D HNCO' . . . 53757 2 14 '3D HN(CA)CO' . . . 53757 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 . . 53757 2 2 $software_2 . . 53757 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 . 1 . 1 2 2 SER C C 13 171.635 . . 1 . . . . . 2 S C . 53757 2 2 . 1 . 1 2 2 SER CA C 13 55.542 . . 1 . . . . . 2 S CA . 53757 2 3 . 1 . 1 2 2 SER CB C 13 61.406 . . 1 . . . . . 2 S CB . 53757 2 4 . 1 . 1 3 3 HIS H H 1 8.658 . . 1 . . . . . 3 H H . 53757 2 5 . 1 . 1 3 3 HIS C C 13 171.746 . . 1 . . . . . 3 H C . 53757 2 6 . 1 . 1 3 3 HIS CA C 13 52.776 . . 1 . . . . . 3 H CA . 53757 2 7 . 1 . 1 3 3 HIS CB C 13 26.414 . . 1 . . . . . 3 H CB . 53757 2 8 . 1 . 1 3 3 HIS N N 15 120.578 . . 1 . . . . . 3 H N . 53757 2 9 . 1 . 1 4 4 MET H H 1 8.403 . . 1 . . . . . 4 M H . 53757 2 10 . 1 . 1 4 4 MET C C 13 173.095 . . 1 . . . . . 4 M C . 53757 2 11 . 1 . 1 4 4 MET CA C 13 52.871 . . 1 . . . . . 4 M CA . 53757 2 12 . 1 . 1 4 4 MET CB C 13 30.259 . . 1 . . . . . 4 M CB . 53757 2 13 . 1 . 1 4 4 MET N N 15 121.903 . . 1 . . . . . 4 M N . 53757 2 14 . 1 . 1 5 5 ALA H H 1 8.321 . . 1 . . . . . 5 A H . 53757 2 15 . 1 . 1 5 5 ALA C C 13 174.423 . . 1 . . . . . 5 A C . 53757 2 16 . 1 . 1 5 5 ALA CA C 13 49.806 . . 1 . . . . . 5 A CA . 53757 2 17 . 1 . 1 5 5 ALA CB C 13 16.419 . . 1 . . . . . 5 A CB . 53757 2 18 . 1 . 1 5 5 ALA N N 15 124.928 . . 1 . . . . . 5 A N . 53757 2 19 . 1 . 1 6 6 ASP H H 1 7.957 . . 1 . . . . . 6 D H . 53757 2 20 . 1 . 1 6 6 ASP C C 13 173.289 . . 1 . . . . . 6 D C . 53757 2 21 . 1 . 1 6 6 ASP CA C 13 51.432 . . 1 . . . . . 6 D CA . 53757 2 22 . 1 . 1 6 6 ASP CB C 13 38.563 . . 1 . . . . . 6 D CB . 53757 2 23 . 1 . 1 6 6 ASP N N 15 119.489 . . 1 . . . . . 6 D N . 53757 2 24 . 1 . 1 7 7 ASN H H 1 8.208 . . 1 . . . . . 7 N H . 53757 2 25 . 1 . 1 7 7 ASN C C 13 172.411 . . 1 . . . . . 7 N C . 53757 2 26 . 1 . 1 7 7 ASN CA C 13 50.881 . . 1 . . . . . 7 N CA . 53757 2 27 . 1 . 1 7 7 ASN CB C 13 36.073 . . 1 . . . . . 7 N CB . 53757 2 28 . 1 . 1 7 7 ASN N N 15 119.251 . . 1 . . . . . 7 N N . 53757 2 29 . 1 . 1 8 8 LYS H H 1 8.154 . . 1 . . . . . 8 K H . 53757 2 30 . 1 . 1 8 8 LYS C C 13 173.770 . . 1 . . . . . 8 K C . 53757 2 31 . 1 . 1 8 8 LYS CA C 13 53.752 . . 1 . . . . . 8 K CA . 53757 2 32 . 1 . 1 8 8 LYS CB C 13 29.721 . . 1 . . . . . 8 K CB . 53757 2 33 . 1 . 1 8 8 LYS N N 15 120.655 . . 1 . . . . . 8 K N . 53757 2 34 . 1 . 1 9 9 PHE H H 1 7.994 . . 1 . . . . . 9 F H . 53757 2 35 . 1 . 1 9 9 PHE C C 13 174.106 . . 1 . . . . . 9 F C . 53757 2 36 . 1 . 1 9 9 PHE CA C 13 52.941 . . 1 . . . . . 9 F CA . 53757 2 37 . 1 . 1 9 9 PHE CB C 13 37.041 . . 1 . . . . . 9 F CB . 53757 2 38 . 1 . 1 9 9 PHE N N 15 119.886 . . 1 . . . . . 9 F N . 53757 2 39 . 1 . 1 10 10 ASN H H 1 8.384 . . 1 . . . . . 10 N H . 53757 2 40 . 1 . 1 10 10 ASN C C 13 173.009 . . 1 . . . . . 10 N C . 53757 2 41 . 1 . 1 10 10 ASN CA C 13 49.487 . . 1 . . . . . 10 N CA . 53757 2 42 . 1 . 1 10 10 ASN CB C 13 35.455 . . 1 . . . . . 10 N CB . 53757 2 43 . 1 . 1 10 10 ASN N N 15 120.867 . . 1 . . . . . 10 N N . 53757 2 44 . 1 . 1 11 11 LYS H H 1 8.300 . . 1 . . . . . 11 K H . 53757 2 45 . 1 . 1 11 11 LYS C C 13 175.741 . . 1 . . . . . 11 K C . 53757 2 46 . 1 . 1 11 11 LYS CA C 13 57.296 . . 1 . . . . . 11 K CA . 53757 2 47 . 1 . 1 11 11 LYS CB C 13 29.511 . . 1 . . . . . 11 K CB . 53757 2 48 . 1 . 1 11 11 LYS N N 15 119.137 . . 1 . . . . . 11 K N . 53757 2 49 . 1 . 1 12 12 GLU H H 1 8.257 . . 1 . . . . . 12 E H . 53757 2 50 . 1 . 1 12 12 GLU C C 13 177.212 . . 1 . . . . . 12 E C . 53757 2 51 . 1 . 1 12 12 GLU CA C 13 57.001 . . 1 . . . . . 12 E CA . 53757 2 52 . 1 . 1 12 12 GLU CB C 13 26.128 . . 1 . . . . . 12 E CB . 53757 2 53 . 1 . 1 12 12 GLU N N 15 119.751 . . 1 . . . . . 12 E N . 53757 2 54 . 1 . 1 13 13 GLN H H 1 8.471 . . 1 . . . . . 13 Q H . 53757 2 55 . 1 . 1 13 13 GLN C C 13 174.861 . . 1 . . . . . 13 Q C . 53757 2 56 . 1 . 1 13 13 GLN CA C 13 56.007 . . 1 . . . . . 13 Q CA . 53757 2 57 . 1 . 1 13 13 GLN CB C 13 24.506 . . 1 . . . . . 13 Q CB . 53757 2 58 . 1 . 1 13 13 GLN N N 15 121.327 . . 1 . . . . . 13 Q N . 53757 2 59 . 1 . 1 14 14 GLN H H 1 8.621 . . 1 . . . . . 14 Q H . 53757 2 60 . 1 . 1 14 14 GLN C C 13 175.638 . . 1 . . . . . 14 Q C . 53757 2 61 . 1 . 1 14 14 GLN CA C 13 56.207 . . 1 . . . . . 14 Q CA . 53757 2 62 . 1 . 1 14 14 GLN CB C 13 25.793 . . 1 . . . . . 14 Q CB . 53757 2 63 . 1 . 1 14 14 GLN N N 15 119.070 . . 1 . . . . . 14 Q N . 53757 2 64 . 1 . 1 15 15 ASN H H 1 8.206 . . 1 . . . . . 15 N H . 53757 2 65 . 1 . 1 15 15 ASN C C 13 174.520 . . 1 . . . . . 15 N C . 53757 2 66 . 1 . 1 15 15 ASN CA C 13 53.608 . . 1 . . . . . 15 N CA . 53757 2 67 . 1 . 1 15 15 ASN CB C 13 35.517 . . 1 . . . . . 15 N CB . 53757 2 68 . 1 . 1 15 15 ASN N N 15 118.117 . . 1 . . . . . 15 N N . 53757 2 69 . 1 . 1 16 16 ALA H H 1 7.856 . . 1 . . . . . 16 A H . 53757 2 70 . 1 . 1 16 16 ALA C C 13 175.515 . . 1 . . . . . 16 A C . 53757 2 71 . 1 . 1 16 16 ALA CA C 13 52.666 . . 1 . . . . . 16 A CA . 53757 2 72 . 1 . 1 16 16 ALA CB C 13 15.475 . . 1 . . . . . 16 A CB . 53757 2 73 . 1 . 1 16 16 ALA N N 15 122.387 . . 1 . . . . . 16 A N . 53757 2 74 . 1 . 1 17 17 PHE H H 1 8.153 . . 1 . . . . . 17 F H . 53757 2 75 . 1 . 1 17 17 PHE C C 13 173.792 . . 1 . . . . . 17 F C . 53757 2 76 . 1 . 1 17 17 PHE CA C 13 58.350 . . 1 . . . . . 17 F CA . 53757 2 77 . 1 . 1 17 17 PHE CB C 13 36.095 . . 1 . . . . . 17 F CB . 53757 2 78 . 1 . 1 17 17 PHE N N 15 117.390 . . 1 . . . . . 17 F N . 53757 2 79 . 1 . 1 18 18 TYR H H 1 8.129 . . 1 . . . . . 18 Y H . 53757 2 80 . 1 . 1 18 18 TYR C C 13 175.869 . . 1 . . . . . 18 Y C . 53757 2 81 . 1 . 1 18 18 TYR CA C 13 59.662 . . 1 . . . . . 18 Y CA . 53757 2 82 . 1 . 1 18 18 TYR CB C 13 35.552 . . 1 . . . . . 18 Y CB . 53757 2 83 . 1 . 1 18 18 TYR N N 15 117.458 . . 1 . . . . . 18 Y N . 53757 2 84 . 1 . 1 19 19 GLU H H 1 8.363 . . 1 . . . . . 19 E H . 53757 2 85 . 1 . 1 19 19 GLU C C 13 177.084 . . 1 . . . . . 19 E C . 53757 2 86 . 1 . 1 19 19 GLU CA C 13 57.009 . . 1 . . . . . 19 E CA . 53757 2 87 . 1 . 1 19 19 GLU CB C 13 26.958 . . 1 . . . . . 19 E CB . 53757 2 88 . 1 . 1 19 19 GLU N N 15 119.150 . . 1 . . . . . 19 E N . 53757 2 89 . 1 . 1 20 20 ILE H H 1 8.123 . . 1 . . . . . 20 I H . 53757 2 90 . 1 . 1 20 20 ILE C C 13 175.077 . . 1 . . . . . 20 I C . 53757 2 91 . 1 . 1 20 20 ILE CA C 13 62.664 . . 1 . . . . . 20 I CA . 53757 2 92 . 1 . 1 20 20 ILE CB C 13 35.000 . . 1 . . . . . 20 I CB . 53757 2 93 . 1 . 1 20 20 ILE N N 15 119.552 . . 1 . . . . . 20 I N . 53757 2 94 . 1 . 1 21 21 LEU H H 1 8.181 . . 1 . . . . . 21 L H . 53757 2 95 . 1 . 1 21 21 LEU C C 13 174.852 . . 1 . . . . . 21 L C . 53757 2 96 . 1 . 1 21 21 LEU CA C 13 54.974 . . 1 . . . . . 21 L CA . 53757 2 97 . 1 . 1 21 21 LEU CB C 13 39.293 . . 1 . . . . . 21 L CB . 53757 2 98 . 1 . 1 21 21 LEU N N 15 118.645 . . 1 . . . . . 21 L N . 53757 2 99 . 1 . 1 22 22 HIS H H 1 7.385 . . 1 . . . . . 22 H H . 53757 2 100 . 1 . 1 22 22 HIS C C 13 171.361 . . 1 . . . . . 22 H C . 53757 2 101 . 1 . 1 22 22 HIS CA C 13 52.537 . . 1 . . . . . 22 H CA . 53757 2 102 . 1 . 1 22 22 HIS CB C 13 25.746 . . 1 . . . . . 22 H CB . 53757 2 103 . 1 . 1 22 22 HIS N N 15 110.835 . . 1 . . . . . 22 H N . 53757 2 104 . 1 . 1 23 23 ALA H H 1 7.173 . . 1 . . . . . 23 A H . 53757 2 105 . 1 . 1 23 23 ALA C C 13 175.299 . . 1 . . . . . 23 A C . 53757 2 106 . 1 . 1 23 23 ALA CA C 13 48.169 . . 1 . . . . . 23 A CA . 53757 2 107 . 1 . 1 23 23 ALA CB C 13 13.907 . . 1 . . . . . 23 A CB . 53757 2 108 . 1 . 1 23 23 ALA N N 15 127.089 . . 1 . . . . . 23 A N . 53757 2 109 . 1 . 1 24 24 PRO C C 13 175.417 . . 1 . . . . . 24 P C . 53757 2 110 . 1 . 1 24 24 PRO CA C 13 62.431 . . 1 . . . . . 24 P CA . 53757 2 111 . 1 . 1 24 24 PRO CB C 13 29.738 . . 1 . . . . . 24 P CB . 53757 2 112 . 1 . 1 25 25 ASN H H 1 8.765 . . 1 . . . . . 25 N H . 53757 2 113 . 1 . 1 25 25 ASN C C 13 173.469 . . 1 . . . . . 25 N C . 53757 2 114 . 1 . 1 25 25 ASN CA C 13 49.877 . . 1 . . . . . 25 N CA . 53757 2 115 . 1 . 1 25 25 ASN CB C 13 36.129 . . 1 . . . . . 25 N CB . 53757 2 116 . 1 . 1 25 25 ASN N N 15 113.078 . . 1 . . . . . 25 N N . 53757 2 117 . 1 . 1 26 26 LEU H H 1 6.523 . . 1 . . . . . 26 L H . 53757 2 118 . 1 . 1 26 26 LEU C C 13 173.714 . . 1 . . . . . 26 L C . 53757 2 119 . 1 . 1 26 26 LEU CA C 13 51.502 . . 1 . . . . . 26 L CA . 53757 2 120 . 1 . 1 26 26 LEU CB C 13 40.523 . . 1 . . . . . 26 L CB . 53757 2 121 . 1 . 1 26 26 LEU N N 15 117.636 . . 1 . . . . . 26 L N . 53757 2 122 . 1 . 1 27 27 ASN H H 1 8.528 . . 1 . . . . . 27 N H . 53757 2 123 . 1 . 1 27 27 ASN C C 13 173.107 . . 1 . . . . . 27 N C . 53757 2 124 . 1 . 1 27 27 ASN CA C 13 48.586 . . 1 . . . . . 27 N CA . 53757 2 125 . 1 . 1 27 27 ASN CB C 13 35.886 . . 1 . . . . . 27 N CB . 53757 2 126 . 1 . 1 27 27 ASN N N 15 119.296 . . 1 . . . . . 27 N N . 53757 2 127 . 1 . 1 28 28 GLU H H 1 8.542 . . 1 . . . . . 28 E H . 53757 2 128 . 1 . 1 28 28 GLU C C 13 175.398 . . 1 . . . . . 28 E C . 53757 2 129 . 1 . 1 28 28 GLU CA C 13 57.127 . . 1 . . . . . 28 E CA . 53757 2 130 . 1 . 1 28 28 GLU CB C 13 26.640 . . 1 . . . . . 28 E CB . 53757 2 131 . 1 . 1 28 28 GLU N N 15 118.205 . . 1 . . . . . 28 E N . 53757 2 132 . 1 . 1 29 29 GLU H H 1 8.189 . . 1 . . . . . 29 E H . 53757 2 133 . 1 . 1 29 29 GLU C C 13 177.813 . . 1 . . . . . 29 E C . 53757 2 134 . 1 . 1 29 29 GLU CA C 13 57.075 . . 1 . . . . . 29 E CA . 53757 2 135 . 1 . 1 29 29 GLU CB C 13 26.012 . . 1 . . . . . 29 E CB . 53757 2 136 . 1 . 1 29 29 GLU N N 15 119.844 . . 1 . . . . . 29 E N . 53757 2 137 . 1 . 1 30 30 GLN H H 1 8.554 . . 1 . . . . . 30 Q H . 53757 2 138 . 1 . 1 30 30 GLN C C 13 176.222 . . 1 . . . . . 30 Q C . 53757 2 139 . 1 . 1 30 30 GLN CA C 13 55.219 . . 1 . . . . . 30 Q CA . 53757 2 140 . 1 . 1 30 30 GLN CB C 13 26.067 . . 1 . . . . . 30 Q CB . 53757 2 141 . 1 . 1 30 30 GLN N N 15 120.073 . . 1 . . . . . 30 Q N . 53757 2 142 . 1 . 1 31 31 ARG H H 1 8.617 . . 1 . . . . . 31 R H . 53757 2 143 . 1 . 1 31 31 ARG C C 13 175.010 . . 1 . . . . . 31 R C . 53757 2 144 . 1 . 1 31 31 ARG CA C 13 58.015 . . 1 . . . . . 31 R CA . 53757 2 145 . 1 . 1 31 31 ARG CB C 13 27.973 . . 1 . . . . . 31 R CB . 53757 2 146 . 1 . 1 31 31 ARG N N 15 119.431 . . 1 . . . . . 31 R N . 53757 2 147 . 1 . 1 32 32 ASN H H 1 8.554 . . 1 . . . . . 32 N H . 53757 2 148 . 1 . 1 32 32 ASN C C 13 175.777 . . 1 . . . . . 32 N C . 53757 2 149 . 1 . 1 32 32 ASN CA C 13 53.359 . . 1 . . . . . 32 N CA . 53757 2 150 . 1 . 1 32 32 ASN CB C 13 35.127 . . 1 . . . . . 32 N CB . 53757 2 151 . 1 . 1 32 32 ASN N N 15 115.682 . . 1 . . . . . 32 N N . 53757 2 152 . 1 . 1 33 33 GLY H H 1 8.010 . . 1 . . . . . 33 G H . 53757 2 153 . 1 . 1 33 33 GLY C C 13 173.950 . . 1 . . . . . 33 G C . 53757 2 154 . 1 . 1 33 33 GLY CA C 13 44.446 . . 1 . . . . . 33 G CA . 53757 2 155 . 1 . 1 33 33 GLY N N 15 108.434 . . 1 . . . . . 33 G N . 53757 2 156 . 1 . 1 34 34 PHE H H 1 7.852 . . 1 . . . . . 34 F H . 53757 2 157 . 1 . 1 34 34 PHE C C 13 175.406 . . 1 . . . . . 34 F C . 53757 2 158 . 1 . 1 34 34 PHE CA C 13 58.888 . . 1 . . . . . 34 F CA . 53757 2 159 . 1 . 1 34 34 PHE CB C 13 37.076 . . 1 . . . . . 34 F CB . 53757 2 160 . 1 . 1 34 34 PHE N N 15 120.511 . . 1 . . . . . 34 F N . 53757 2 161 . 1 . 1 35 35 ILE H H 1 8.301 . . 1 . . . . . 35 I H . 53757 2 162 . 1 . 1 35 35 ILE C C 13 174.960 . . 1 . . . . . 35 I C . 53757 2 163 . 1 . 1 35 35 ILE CA C 13 62.092 . . 1 . . . . . 35 I CA . 53757 2 164 . 1 . 1 35 35 ILE CB C 13 34.201 . . 1 . . . . . 35 I CB . 53757 2 165 . 1 . 1 35 35 ILE N N 15 118.820 . . 1 . . . . . 35 I N . 53757 2 166 . 1 . 1 36 36 GLN H H 1 8.309 . . 1 . . . . . 36 Q H . 53757 2 167 . 1 . 1 36 36 GLN C C 13 175.643 . . 1 . . . . . 36 Q C . 53757 2 168 . 1 . 1 36 36 GLN CA C 13 56.140 . . 1 . . . . . 36 Q CA . 53757 2 169 . 1 . 1 36 36 GLN CB C 13 25.426 . . 1 . . . . . 36 Q CB . 53757 2 170 . 1 . 1 36 36 GLN N N 15 119.213 . . 1 . . . . . 36 Q N . 53757 2 171 . 1 . 1 37 37 SER H H 1 7.965 . . 1 . . . . . 37 S H . 53757 2 172 . 1 . 1 37 37 SER C C 13 173.280 . . 1 . . . . . 37 S C . 53757 2 173 . 1 . 1 37 37 SER CA C 13 59.840 . . 1 . . . . . 37 S CA . 53757 2 174 . 1 . 1 37 37 SER CB C 13 60.834 . . 1 . . . . . 37 S CB . 53757 2 175 . 1 . 1 37 37 SER N N 15 115.149 . . 1 . . . . . 37 S N . 53757 2 176 . 1 . 1 38 38 LEU H H 1 8.149 . . 1 . . . . . 38 L H . 53757 2 177 . 1 . 1 38 38 LEU C C 13 174.905 . . 1 . . . . . 38 L C . 53757 2 178 . 1 . 1 38 38 LEU CA C 13 55.048 . . 1 . . . . . 38 L CA . 53757 2 179 . 1 . 1 38 38 LEU CB C 13 39.769 . . 1 . . . . . 38 L CB . 53757 2 180 . 1 . 1 38 38 LEU N N 15 123.975 . . 1 . . . . . 38 L N . 53757 2 181 . 1 . 1 39 39 LYS H H 1 7.974 . . 1 . . . . . 39 K H . 53757 2 182 . 1 . 1 39 39 LYS C C 13 176.312 . . 1 . . . . . 39 K C . 53757 2 183 . 1 . 1 39 39 LYS CA C 13 56.823 . . 1 . . . . . 39 K CA . 53757 2 184 . 1 . 1 39 39 LYS CB C 13 29.874 . . 1 . . . . . 39 K CB . 53757 2 185 . 1 . 1 39 39 LYS N N 15 115.800 . . 1 . . . . . 39 K N . 53757 2 186 . 1 . 1 40 40 ASP H H 1 8.060 . . 1 . . . . . 40 D H . 53757 2 187 . 1 . 1 40 40 ASP C C 13 174.589 . . 1 . . . . . 40 D C . 53757 2 188 . 1 . 1 40 40 ASP CA C 13 53.898 . . 1 . . . . . 40 D CA . 53757 2 189 . 1 . 1 40 40 ASP CB C 13 38.076 . . 1 . . . . . 40 D CB . 53757 2 190 . 1 . 1 40 40 ASP N N 15 117.934 . . 1 . . . . . 40 D N . 53757 2 191 . 1 . 1 41 41 ASP H H 1 7.618 . . 1 . . . . . 41 D H . 53757 2 192 . 1 . 1 41 41 ASP C C 13 170.271 . . 1 . . . . . 41 D C . 53757 2 193 . 1 . 1 41 41 ASP CA C 13 49.080 . . 1 . . . . . 41 D CA . 53757 2 194 . 1 . 1 41 41 ASP CB C 13 37.607 . . 1 . . . . . 41 D CB . 53757 2 195 . 1 . 1 41 41 ASP N N 15 114.013 . . 1 . . . . . 41 D N . 53757 2 196 . 1 . 1 42 42 PRO C C 13 175.802 . . 1 . . . . . 42 P C . 53757 2 197 . 1 . 1 42 42 PRO CA C 13 62.038 . . 1 . . . . . 42 P CA . 53757 2 198 . 1 . 1 42 42 PRO CB C 13 29.194 . . 1 . . . . . 42 P CB . 53757 2 199 . 1 . 1 43 43 SER H H 1 8.031 . . 1 . . . . . 43 S H . 53757 2 200 . 1 . 1 43 43 SER C C 13 173.536 . . 1 . . . . . 43 S C . 53757 2 201 . 1 . 1 43 43 SER CA C 13 58.400 . . 1 . . . . . 43 S CA . 53757 2 202 . 1 . 1 43 43 SER CB C 13 60.160 . . 1 . . . . . 43 S CB . 53757 2 203 . 1 . 1 43 43 SER N N 15 113.242 . . 1 . . . . . 43 S N . 53757 2 204 . 1 . 1 44 44 GLN H H 1 7.819 . . 1 . . . . . 44 Q H . 53757 2 205 . 1 . 1 44 44 GLN C C 13 173.704 . . 1 . . . . . 44 Q C . 53757 2 206 . 1 . 1 44 44 GLN CA C 13 52.507 . . 1 . . . . . 44 Q CA . 53757 2 207 . 1 . 1 44 44 GLN CB C 13 25.379 . . 1 . . . . . 44 Q CB . 53757 2 208 . 1 . 1 44 44 GLN N N 15 120.350 . . 1 . . . . . 44 Q N . 53757 2 209 . 1 . 1 45 45 SER H H 1 7.710 . . 1 . . . . . 45 S H . 53757 2 210 . 1 . 1 45 45 SER C C 13 171.646 . . 1 . . . . . 45 S C . 53757 2 211 . 1 . 1 45 45 SER CA C 13 60.948 . . 1 . . . . . 45 S CA . 53757 2 212 . 1 . 1 45 45 SER CB C 13 60.033 . . 1 . . . . . 45 S CB . 53757 2 213 . 1 . 1 45 45 SER N N 15 115.432 . . 1 . . . . . 45 S N . 53757 2 214 . 1 . 1 46 46 ALA H H 1 8.458 . . 1 . . . . . 46 A H . 53757 2 215 . 1 . 1 46 46 ALA C C 13 178.246 . . 1 . . . . . 46 A C . 53757 2 216 . 1 . 1 46 46 ALA CA C 13 52.910 . . 1 . . . . . 46 A CA . 53757 2 217 . 1 . 1 46 46 ALA CB C 13 15.172 . . 1 . . . . . 46 A CB . 53757 2 218 . 1 . 1 46 46 ALA N N 15 122.988 . . 1 . . . . . 46 A N . 53757 2 219 . 1 . 1 47 47 ASN H H 1 7.861 . . 1 . . . . . 47 N H . 53757 2 220 . 1 . 1 47 47 ASN C C 13 175.205 . . 1 . . . . . 47 N C . 53757 2 221 . 1 . 1 47 47 ASN CA C 13 53.120 . . 1 . . . . . 47 N CA . 53757 2 222 . 1 . 1 47 47 ASN CB C 13 35.466 . . 1 . . . . . 47 N CB . 53757 2 223 . 1 . 1 47 47 ASN N N 15 118.355 . . 1 . . . . . 47 N N . 53757 2 224 . 1 . 1 48 48 LEU H H 1 8.451 . . 1 . . . . . 48 L H . 53757 2 225 . 1 . 1 48 48 LEU C C 13 175.765 . . 1 . . . . . 48 L C . 53757 2 226 . 1 . 1 48 48 LEU CA C 13 55.102 . . 1 . . . . . 48 L CA . 53757 2 227 . 1 . 1 48 48 LEU CB C 13 39.579 . . 1 . . . . . 48 L CB . 53757 2 228 . 1 . 1 48 48 LEU N N 15 121.348 . . 1 . . . . . 48 L N . 53757 2 229 . 1 . 1 49 49 LEU H H 1 8.427 . . 1 . . . . . 49 L H . 53757 2 230 . 1 . 1 49 49 LEU C C 13 175.676 . . 1 . . . . . 49 L C . 53757 2 231 . 1 . 1 49 49 LEU CA C 13 55.202 . . 1 . . . . . 49 L CA . 53757 2 232 . 1 . 1 49 49 LEU CB C 13 39.163 . . 1 . . . . . 49 L CB . 53757 2 233 . 1 . 1 49 49 LEU N N 15 118.780 . . 1 . . . . . 49 L N . 53757 2 234 . 1 . 1 50 50 ALA H H 1 7.533 . . 1 . . . . . 50 A H . 53757 2 235 . 1 . 1 50 50 ALA C C 13 178.428 . . 1 . . . . . 50 A C . 53757 2 236 . 1 . 1 50 50 ALA CA C 13 52.522 . . 1 . . . . . 50 A CA . 53757 2 237 . 1 . 1 50 50 ALA CB C 13 15.114 . . 1 . . . . . 50 A CB . 53757 2 238 . 1 . 1 50 50 ALA N N 15 119.910 . . 1 . . . . . 50 A N . 53757 2 239 . 1 . 1 51 51 GLU H H 1 7.926 . . 1 . . . . . 51 E H . 53757 2 240 . 1 . 1 51 51 GLU C C 13 176.136 . . 1 . . . . . 51 E C . 53757 2 241 . 1 . 1 51 51 GLU CA C 13 56.337 . . 1 . . . . . 51 E CA . 53757 2 242 . 1 . 1 51 51 GLU CB C 13 26.490 . . 1 . . . . . 51 E CB . 53757 2 243 . 1 . 1 51 51 GLU N N 15 119.124 . . 1 . . . . . 51 E N . 53757 2 244 . 1 . 1 52 52 ALA H H 1 8.347 . . 1 . . . . . 52 A H . 53757 2 245 . 1 . 1 52 52 ALA C C 13 176.831 . . 1 . . . . . 52 A C . 53757 2 246 . 1 . 1 52 52 ALA CA C 13 52.525 . . 1 . . . . . 52 A CA . 53757 2 247 . 1 . 1 52 52 ALA CB C 13 14.852 . . 1 . . . . . 52 A CB . 53757 2 248 . 1 . 1 52 52 ALA N N 15 123.197 . . 1 . . . . . 52 A N . 53757 2 249 . 1 . 1 53 53 LYS H H 1 8.356 . . 1 . . . . . 53 K H . 53757 2 250 . 1 . 1 53 53 LYS C C 13 176.004 . . 1 . . . . . 53 K C . 53757 2 251 . 1 . 1 53 53 LYS CA C 13 56.997 . . 1 . . . . . 53 K CA . 53757 2 252 . 1 . 1 53 53 LYS CB C 13 29.279 . . 1 . . . . . 53 K CB . 53757 2 253 . 1 . 1 53 53 LYS N N 15 118.090 . . 1 . . . . . 53 K N . 53757 2 254 . 1 . 1 54 54 LYS H H 1 7.590 . . 1 . . . . . 54 K H . 53757 2 255 . 1 . 1 54 54 LYS C C 13 177.135 . . 1 . . . . . 54 K C . 53757 2 256 . 1 . 1 54 54 LYS CA C 13 56.831 . . 1 . . . . . 54 K CA . 53757 2 257 . 1 . 1 54 54 LYS CB C 13 29.770 . . 1 . . . . . 54 K CB . 53757 2 258 . 1 . 1 54 54 LYS N N 15 119.332 . . 1 . . . . . 54 K N . 53757 2 259 . 1 . 1 55 55 LEU H H 1 7.857 . . 1 . . . . . 55 L H . 53757 2 260 . 1 . 1 55 55 LEU C C 13 175.298 . . 1 . . . . . 55 L C . 53757 2 261 . 1 . 1 55 55 LEU CA C 13 54.905 . . 1 . . . . . 55 L CA . 53757 2 262 . 1 . 1 55 55 LEU CB C 13 39.571 . . 1 . . . . . 55 L CB . 53757 2 263 . 1 . 1 55 55 LEU N N 15 121.324 . . 1 . . . . . 55 L N . 53757 2 264 . 1 . 1 56 56 ASN H H 1 8.592 . . 1 . . . . . 56 N H . 53757 2 265 . 1 . 1 56 56 ASN C C 13 174.974 . . 1 . . . . . 56 N C . 53757 2 266 . 1 . 1 56 56 ASN CA C 13 55.139 . . 1 . . . . . 56 N CA . 53757 2 267 . 1 . 1 56 56 ASN CB C 13 38.227 . . 1 . . . . . 56 N CB . 53757 2 268 . 1 . 1 56 56 ASN N N 15 117.404 . . 1 . . . . . 56 N N . 53757 2 269 . 1 . 1 57 57 ASP H H 1 8.258 . . 1 . . . . . 57 D H . 53757 2 270 . 1 . 1 57 57 ASP C C 13 176.177 . . 1 . . . . . 57 D C . 53757 2 271 . 1 . 1 57 57 ASP CA C 13 54.079 . . 1 . . . . . 57 D CA . 53757 2 272 . 1 . 1 57 57 ASP CB C 13 37.109 . . 1 . . . . . 57 D CB . 53757 2 273 . 1 . 1 57 57 ASP N N 15 118.403 . . 1 . . . . . 57 D N . 53757 2 274 . 1 . 1 58 58 ALA H H 1 8.004 . . 1 . . . . . 58 A H . 53757 2 275 . 1 . 1 58 58 ALA C C 13 176.641 . . 1 . . . . . 58 A C . 53757 2 276 . 1 . 1 58 58 ALA CA C 13 51.582 . . 1 . . . . . 58 A CA . 53757 2 277 . 1 . 1 58 58 ALA CB C 13 15.907 . . 1 . . . . . 58 A CB . 53757 2 278 . 1 . 1 58 58 ALA N N 15 122.791 . . 1 . . . . . 58 A N . 53757 2 279 . 1 . 1 59 59 GLN H H 1 7.538 . . 1 . . . . . 59 Q H . 53757 2 280 . 1 . 1 59 59 GLN C C 13 171.577 . . 1 . . . . . 59 Q C . 53757 2 281 . 1 . 1 59 59 GLN CA C 13 52.416 . . 1 . . . . . 59 Q CA . 53757 2 282 . 1 . 1 59 59 GLN CB C 13 25.496 . . 1 . . . . . 59 Q CB . 53757 2 283 . 1 . 1 59 59 GLN N N 15 115.060 . . 1 . . . . . 59 Q N . 53757 2 284 . 1 . 1 60 60 ALA H H 1 7.096 . . 1 . . . . . 60 A H . 53757 2 285 . 1 . 1 60 60 ALA C C 13 172.796 . . 1 . . . . . 60 A C . 53757 2 286 . 1 . 1 60 60 ALA CA C 13 48.306 . . 1 . . . . . 60 A CA . 53757 2 287 . 1 . 1 60 60 ALA CB C 13 15.161 . . 1 . . . . . 60 A CB . 53757 2 288 . 1 . 1 60 60 ALA N N 15 124.515 . . 1 . . . . . 60 A N . 53757 2 289 . 1 . 1 61 61 PRO C C 13 173.485 . . 1 . . . . . 61 P C . 53757 2 290 . 1 . 1 61 61 PRO CA C 13 60.750 . . 1 . . . . . 61 P CA . 53757 2 291 . 1 . 1 61 61 PRO CB C 13 29.166 . . 1 . . . . . 61 P CB . 53757 2 292 . 1 . 1 62 62 LYS H H 1 8.006 . . 1 . . . . . 62 K H . 53757 2 293 . 1 . 1 62 62 LYS C C 13 178.760 . . 1 . . . . . 62 K C . 53757 2 294 . 1 . 1 62 62 LYS CA C 13 54.761 . . 1 . . . . . 62 K CA . 53757 2 295 . 1 . 1 62 62 LYS CB C 13 31.084 . . 1 . . . . . 62 K CB . 53757 2 296 . 1 . 1 62 62 LYS N N 15 127.140 . . 1 . . . . . 62 K N . 53757 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 53757 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Staphylococcus aureus protein A, immunoglobulin-binding B domain, L20A in DMSO solution' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _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 15 '2D 1H-15N HSQC' . . . 53757 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 . . 53757 3 2 $software_2 . . 53757 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 . 1 2 2 SER H H 1 8.654 . . 1 . . . . . 2 S H . 53757 3 2 . 2 . 1 2 2 SER N N 15 115.666 . . 1 . . . . . 2 S N . 53757 3 3 . 2 . 1 3 3 HIS H H 1 8.502 . . 1 . . . . . 3 H H . 53757 3 4 . 2 . 1 3 3 HIS N N 15 118.180 . . 1 . . . . . 3 H N . 53757 3 5 . 2 . 1 5 5 ALA H H 1 8.211 . . 1 . . . . . 5 A H . 53757 3 6 . 2 . 1 5 5 ALA N N 15 121.755 . . 1 . . . . . 5 A N . 53757 3 7 . 2 . 1 6 6 ASP H H 1 8.291 . . 1 . . . . . 6 D H . 53757 3 8 . 2 . 1 6 6 ASP N N 15 116.317 . . 1 . . . . . 6 D N . 53757 3 9 . 2 . 1 8 8 LYS H H 1 7.997 . . 1 . . . . . 8 K H . 53757 3 10 . 2 . 1 8 8 LYS N N 15 118.065 . . 1 . . . . . 8 K N . 53757 3 11 . 2 . 1 12 12 GLU H H 1 8.100 . . 1 . . . . . 12 E H . 53757 3 12 . 2 . 1 12 12 GLU N N 15 117.228 . . 1 . . . . . 12 E N . 53757 3 13 . 2 . 1 16 16 ALA H H 1 8.049 . . 1 . . . . . 16 A H . 53757 3 14 . 2 . 1 16 16 ALA N N 15 121.280 . . 1 . . . . . 16 A N . 53757 3 15 . 2 . 1 17 17 PHE H H 1 8.034 . . 1 . . . . . 17 F H . 53757 3 16 . 2 . 1 17 17 PHE N N 15 115.114 . . 1 . . . . . 17 F N . 53757 3 17 . 2 . 1 18 18 TYR H H 1 7.897 . . 1 . . . . . 18 Y H . 53757 3 18 . 2 . 1 18 18 TYR N N 15 116.294 . . 1 . . . . . 18 Y N . 53757 3 19 . 2 . 1 19 19 GLU H H 1 7.979 . . 1 . . . . . 19 E H . 53757 3 20 . 2 . 1 19 19 GLU N N 15 117.407 . . 1 . . . . . 19 E N . 53757 3 21 . 2 . 1 20 20 ILE H H 1 7.828 . . 1 . . . . . 20 I H . 53757 3 22 . 2 . 1 20 20 ILE N N 15 117.286 . . 1 . . . . . 20 I N . 53757 3 23 . 2 . 1 21 21 LEU H H 1 8.023 . . 1 . . . . . 21 L H . 53757 3 24 . 2 . 1 21 21 LEU N N 15 122.033 . . 1 . . . . . 21 L N . 53757 3 25 . 2 . 1 23 23 ALA H H 1 8.231 . . 1 . . . . . 23 A H . 53757 3 26 . 2 . 1 23 23 ALA N N 15 122.735 . . 1 . . . . . 23 A N . 53757 3 27 . 2 . 1 25 25 ASN H H 1 8.172 . . 1 . . . . . 25 N H . 53757 3 28 . 2 . 1 25 25 ASN N N 15 115.857 . . 1 . . . . . 25 N N . 53757 3 29 . 2 . 1 26 26 LEU H H 1 7.918 . . 1 . . . . . 26 L H . 53757 3 30 . 2 . 1 26 26 LEU N N 15 118.977 . . 1 . . . . . 26 L N . 53757 3 31 . 2 . 1 29 29 GLU H H 1 7.880 . . 1 . . . . . 29 E H . 53757 3 32 . 2 . 1 29 29 GLU N N 15 116.715 . . 1 . . . . . 29 E N . 53757 3 33 . 2 . 1 33 33 GLY H H 1 8.191 . . 1 . . . . . 33 G H . 53757 3 34 . 2 . 1 33 33 GLY N N 15 106.484 . . 1 . . . . . 33 G N . 53757 3 35 . 2 . 1 36 36 GLN H H 1 8.097 . . 1 . . . . . 36 Q H . 53757 3 36 . 2 . 1 36 36 GLN N N 15 121.015 . . 1 . . . . . 36 Q N . 53757 3 37 . 2 . 1 37 37 SER H H 1 7.894 . . 1 . . . . . 37 S H . 53757 3 38 . 2 . 1 37 37 SER N N 15 113.859 . . 1 . . . . . 37 S N . 53757 3 39 . 2 . 1 38 38 LEU H H 1 7.999 . . 1 . . . . . 38 L H . 53757 3 40 . 2 . 1 38 38 LEU N N 15 120.745 . . 1 . . . . . 38 L N . 53757 3 41 . 2 . 1 39 39 LYS H H 1 7.895 . . 1 . . . . . 39 K H . 53757 3 42 . 2 . 1 39 39 LYS N N 15 117.333 . . 1 . . . . . 39 K N . 53757 3 43 . 2 . 1 43 43 SER H H 1 8.052 . . 1 . . . . . 43 S H . 53757 3 44 . 2 . 1 43 43 SER N N 15 112.957 . . 1 . . . . . 43 S N . 53757 3 45 . 2 . 1 44 44 GLN H H 1 7.951 . . 1 . . . . . 44 Q H . 53757 3 46 . 2 . 1 44 44 GLN N N 15 118.979 . . 1 . . . . . 44 Q N . 53757 3 47 . 2 . 1 45 45 SER H H 1 7.958 . . 1 . . . . . 45 S H . 53757 3 48 . 2 . 1 45 45 SER N N 15 113.839 . . 1 . . . . . 45 S N . 53757 3 49 . 2 . 1 46 46 ALA H H 1 8.112 . . 1 . . . . . 46 A H . 53757 3 50 . 2 . 1 46 46 ALA N N 15 122.556 . . 1 . . . . . 46 A N . 53757 3 51 . 2 . 1 48 48 LEU H H 1 8.053 . . 1 . . . . . 48 L H . 53757 3 52 . 2 . 1 48 48 LEU N N 15 119.915 . . 1 . . . . . 48 L N . 53757 3 53 . 2 . 1 50 50 ALA H H 1 7.807 . . 1 . . . . . 50 A H . 53757 3 54 . 2 . 1 50 50 ALA N N 15 119.772 . . 1 . . . . . 50 A N . 53757 3 55 . 2 . 1 52 52 ALA H H 1 7.919 . . 1 . . . . . 52 A H . 53757 3 56 . 2 . 1 52 52 ALA N N 15 120.397 . . 1 . . . . . 52 A N . 53757 3 57 . 2 . 1 53 53 LYS H H 1 7.869 . . 1 . . . . . 53 K H . 53757 3 58 . 2 . 1 53 53 LYS N N 15 116.294 . . 1 . . . . . 53 K N . 53757 3 59 . 2 . 1 54 54 LYS H H 1 7.805 . . 1 . . . . . 54 K H . 53757 3 60 . 2 . 1 54 54 LYS N N 15 117.429 . . 1 . . . . . 54 K N . 53757 3 61 . 2 . 1 55 55 LEU H H 1 7.847 . . 1 . . . . . 55 L H . 53757 3 62 . 2 . 1 55 55 LEU N N 15 118.113 . . 1 . . . . . 55 L N . 53757 3 63 . 2 . 1 56 56 ASN H H 1 7.963 . . 1 . . . . . 56 N H . 53757 3 64 . 2 . 1 56 56 ASN N N 15 116.122 . . 1 . . . . . 56 N N . 53757 3 65 . 2 . 1 58 58 ALA H H 1 7.868 . . 1 . . . . . 58 A H . 53757 3 66 . 2 . 1 58 58 ALA N N 15 119.562 . . 1 . . . . . 58 A N . 53757 3 67 . 2 . 1 60 60 ALA H H 1 7.927 . . 1 . . . . . 60 A H . 53757 3 68 . 2 . 1 60 60 ALA N N 15 121.532 . . 1 . . . . . 60 A N . 53757 3 69 . 2 . 1 62 62 LYS H H 1 8.128 . . 1 . . . . . 62 K H . 53757 3 70 . 2 . 1 62 62 LYS N N 15 116.803 . . 1 . . . . . 62 K N . 53757 3 stop_ save_