################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27069 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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' . . . 27069 1 2 '3D HNCO' . . . 27069 1 3 '3D HNCACB' . . . 27069 1 4 '3D CBCA(CO)NH' . . . 27069 1 5 '3D HN(CO)CA' . . . 27069 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 H H 1 8.217 . . . . . . . . 2 S H . 27069 1 2 . 1 1 2 2 SER CA C 13 61.905 . . . . . . . . 2 S CA . 27069 1 3 . 1 1 2 2 SER N N 15 121.748 . . . . . . . . 2 S N . 27069 1 4 . 1 1 3 3 THR H H 1 8.436 . . . . . . . . 3 T H . 27069 1 5 . 1 1 3 3 THR C C 13 174.337 . . . . . . . . 3 T C . 27069 1 6 . 1 1 3 3 THR CA C 13 62.205 . . . . . . . . 3 T CA . 27069 1 7 . 1 1 3 3 THR CB C 13 69.778 . . . . . . . . 3 T CB . 27069 1 8 . 1 1 3 3 THR N N 15 117.475 . . . . . . . . 3 T N . 27069 1 9 . 1 1 4 4 LYS H H 1 8.411 . . . . . . . . 4 K H . 27069 1 10 . 1 1 4 4 LYS C C 13 175.830 . . . . . . . . 4 K C . 27069 1 11 . 1 1 4 4 LYS CA C 13 56.211 . . . . . . . . 4 K CA . 27069 1 12 . 1 1 4 4 LYS CB C 13 33.235 . . . . . . . . 4 K CB . 27069 1 13 . 1 1 4 4 LYS N N 15 124.997 . . . . . . . . 4 K N . 27069 1 14 . 1 1 5 5 VAL H H 1 8.195 . . . . . . . . 5 V H . 27069 1 15 . 1 1 5 5 VAL C C 13 175.536 . . . . . . . . 5 V C . 27069 1 16 . 1 1 5 5 VAL CA C 13 62.064 . . . . . . . . 5 V CA . 27069 1 17 . 1 1 5 5 VAL N N 15 122.328 . . . . . . . . 5 V N . 27069 1 18 . 1 1 6 6 TYR H H 1 8.518 . . . . . . . . 6 Y H . 27069 1 19 . 1 1 6 6 TYR CA C 13 57.709 . . . . . . . . 6 Y CA . 27069 1 20 . 1 1 6 6 TYR CB C 13 39.429 . . . . . . . . 6 Y CB . 27069 1 21 . 1 1 6 6 TYR N N 15 124.709 . . . . . . . . 6 Y N . 27069 1 22 . 1 1 7 7 SER H H 1 8.427 . . . . . . . . 7 S H . 27069 1 23 . 1 1 7 7 SER CA C 13 58.309 . . . . . . . . 7 S CA . 27069 1 24 . 1 1 7 7 SER CB C 13 64.203 . . . . . . . . 7 S CB . 27069 1 25 . 1 1 7 7 SER N N 15 117.479 . . . . . . . . 7 S N . 27069 1 26 . 1 1 8 8 GLN H H 1 8.635 . . . . . . . . 8 Q H . 27069 1 27 . 1 1 8 8 GLN C C 13 176.007 . . . . . . . . 8 Q C . 27069 1 28 . 1 1 8 8 GLN CA C 13 56.710 . . . . . . . . 8 Q CA . 27069 1 29 . 1 1 8 8 GLN CB C 13 29.040 . . . . . . . . 8 Q CB . 27069 1 30 . 1 1 8 8 GLN N N 15 122.506 . . . . . . . . 8 Q N . 27069 1 31 . 1 1 9 9 ASN H H 1 8.431 . . . . . . . . 9 N H . 27069 1 32 . 1 1 9 9 ASN C C 13 175.560 . . . . . . . . 9 N C . 27069 1 33 . 1 1 9 9 ASN CA C 13 53.448 . . . . . . . . 9 N CA . 27069 1 34 . 1 1 9 9 ASN CB C 13 38.419 . . . . . . . . 9 N CB . 27069 1 35 . 1 1 9 9 ASN N N 15 118.588 . . . . . . . . 9 N N . 27069 1 36 . 1 1 10 10 GLY H H 1 8.275 . . . . . . . . 10 G H . 27069 1 37 . 1 1 10 10 GLY C C 13 173.856 . . . . . . . . 10 G C . 27069 1 38 . 1 1 10 10 GLY CA C 13 45.433 . . . . . . . . 10 G CA . 27069 1 39 . 1 1 10 10 GLY N N 15 108.512 . . . . . . . . 10 G N . 27069 1 40 . 1 1 11 11 LEU H H 1 7.908 . . . . . . . . 11 L H . 27069 1 41 . 1 1 11 11 LEU C C 13 176.891 . . . . . . . . 11 L C . 27069 1 42 . 1 1 11 11 LEU CA C 13 54.951 . . . . . . . . 11 L CA . 27069 1 43 . 1 1 11 11 LEU CB C 13 42.527 . . . . . . . . 11 L CB . 27069 1 44 . 1 1 11 11 LEU N N 15 121.572 . . . . . . . . 11 L N . 27069 1 45 . 1 1 12 12 VAL H H 1 8.245 . . . . . . . . 12 V H . 27069 1 46 . 1 1 12 12 VAL C C 13 175.731 . . . . . . . . 12 V C . 27069 1 47 . 1 1 12 12 VAL CA C 13 62.465 . . . . . . . . 12 V CA . 27069 1 48 . 1 1 12 12 VAL CB C 13 32.508 . . . . . . . . 12 V CB . 27069 1 49 . 1 1 12 12 VAL N N 15 122.683 . . . . . . . . 12 V N . 27069 1 50 . 1 1 13 13 LEU H H 1 8.482 . . . . . . . . 13 L H . 27069 1 51 . 1 1 13 13 LEU C C 13 176.761 . . . . . . . . 13 L C . 27069 1 52 . 1 1 13 13 LEU CA C 13 54.713 . . . . . . . . 13 L CA . 27069 1 53 . 1 1 13 13 LEU CB C 13 42.525 . . . . . . . . 13 L CB . 27069 1 54 . 1 1 13 13 LEU N N 15 127.500 . . . . . . . . 13 L N . 27069 1 55 . 1 1 14 14 HIS H H 1 8.398 . . . . . . . . 14 H H . 27069 1 56 . 1 1 14 14 HIS C C 13 174.180 . . . . . . . . 14 H C . 27069 1 57 . 1 1 14 14 HIS CA C 13 55.451 . . . . . . . . 14 H CA . 27069 1 58 . 1 1 14 14 HIS CB C 13 30.004 . . . . . . . . 14 H CB . 27069 1 59 . 1 1 14 14 HIS N N 15 119.445 . . . . . . . . 14 H N . 27069 1 60 . 1 1 15 15 ASP H H 1 8.435 . . . . . . . . 15 D H . 27069 1 61 . 1 1 15 15 ASP C C 13 175.889 . . . . . . . . 15 D C . 27069 1 62 . 1 1 15 15 ASP CA C 13 54.313 . . . . . . . . 15 D CA . 27069 1 63 . 1 1 15 15 ASP CB C 13 41.427 . . . . . . . . 15 D CB . 27069 1 64 . 1 1 15 15 ASP N N 15 122.477 . . . . . . . . 15 D N . 27069 1 65 . 1 1 16 16 ASP H H 1 8.458 . . . . . . . . 16 D H . 27069 1 66 . 1 1 16 16 ASP C C 13 175.919 . . . . . . . . 16 D C . 27069 1 67 . 1 1 16 16 ASP CA C 13 54.612 . . . . . . . . 16 D CA . 27069 1 68 . 1 1 16 16 ASP CB C 13 41.275 . . . . . . . . 16 D CB . 27069 1 69 . 1 1 16 16 ASP N N 15 121.595 . . . . . . . . 16 D N . 27069 1 70 . 1 1 17 17 ALA H H 1 8.310 . . . . . . . . 17 A H . 27069 1 71 . 1 1 17 17 ALA C C 13 177.569 . . . . . . . . 17 A C . 27069 1 72 . 1 1 17 17 ALA CA C 13 52.715 . . . . . . . . 17 A CA . 27069 1 73 . 1 1 17 17 ALA CB C 13 19.450 . . . . . . . . 17 A CB . 27069 1 74 . 1 1 17 17 ALA N N 15 123.458 . . . . . . . . 17 A N . 27069 1 75 . 1 1 18 18 ASN H H 1 8.158 . . . . . . . . 18 N H . 27069 1 76 . 1 1 18 18 ASN CA C 13 53.247 . . . . . . . . 18 N CA . 27069 1 77 . 1 1 18 18 ASN CB C 13 39.521 . . . . . . . . 18 N CB . 27069 1 78 . 1 1 18 18 ASN N N 15 117.740 . . . . . . . . 18 N N . 27069 1 79 . 1 1 21 21 GLU H H 1 8.478 . . . . . . . . 21 E H . 27069 1 80 . 1 1 21 21 GLU CA C 13 55.412 . . . . . . . . 21 E CA . 27069 1 81 . 1 1 21 21 GLU CB C 13 29.739 . . . . . . . . 21 E CB . 27069 1 82 . 1 1 21 21 GLU N N 15 119.711 . . . . . . . . 21 E N . 27069 1 83 . 1 1 22 22 HIS H H 1 8.207 . . . . . . . . 22 H H . 27069 1 84 . 1 1 22 22 HIS CA C 13 58.658 . . . . . . . . 22 H CA . 27069 1 85 . 1 1 22 22 HIS CB C 13 28.701 . . . . . . . . 22 H CB . 27069 1 86 . 1 1 22 22 HIS N N 15 114.722 . . . . . . . . 22 H N . 27069 1 87 . 1 1 23 23 GLU H H 1 7.996 . . . . . . . . 23 E H . 27069 1 88 . 1 1 23 23 GLU C C 13 178.960 . . . . . . . . 23 E C . 27069 1 89 . 1 1 23 23 GLU CB C 13 33.610 . . . . . . . . 23 E CB . 27069 1 90 . 1 1 23 23 GLU N N 15 125.886 . . . . . . . . 23 E N . 27069 1 91 . 1 1 24 24 LEU H H 1 7.433 . . . . . . . . 24 L H . 27069 1 92 . 1 1 24 24 LEU C C 13 179.573 . . . . . . . . 24 L C . 27069 1 93 . 1 1 24 24 LEU CA C 13 58.509 . . . . . . . . 24 L CA . 27069 1 94 . 1 1 24 24 LEU CB C 13 41.227 . . . . . . . . 24 L CB . 27069 1 95 . 1 1 24 24 LEU N N 15 120.659 . . . . . . . . 24 L N . 27069 1 96 . 1 1 25 25 SER H H 1 7.353 . . . . . . . . 25 S H . 27069 1 97 . 1 1 25 25 SER C C 13 176.655 . . . . . . . . 25 S C . 27069 1 98 . 1 1 25 25 SER CA C 13 61.062 . . . . . . . . 25 S CA . 27069 1 99 . 1 1 25 25 SER CB C 13 62.865 . . . . . . . . 25 S CB . 27069 1 100 . 1 1 25 25 SER N N 15 111.713 . . . . . . . . 25 S N . 27069 1 101 . 1 1 26 26 TYR H H 1 7.158 . . . . . . . . 26 Y H . 27069 1 102 . 1 1 26 26 TYR C C 13 178.718 . . . . . . . . 26 Y C . 27069 1 103 . 1 1 26 26 TYR CA C 13 56.453 . . . . . . . . 26 Y CA . 27069 1 104 . 1 1 26 26 TYR CB C 13 36.215 . . . . . . . . 26 Y CB . 27069 1 105 . 1 1 26 26 TYR N N 15 120.008 . . . . . . . . 26 Y N . 27069 1 106 . 1 1 27 27 ILE H H 1 7.670 . . . . . . . . 27 I H . 27069 1 107 . 1 1 27 27 ILE C C 13 177.294 . . . . . . . . 27 I C . 27069 1 108 . 1 1 27 27 ILE CA C 13 66.673 . . . . . . . . 27 I CA . 27069 1 109 . 1 1 27 27 ILE CB C 13 36.720 . . . . . . . . 27 I CB . 27069 1 110 . 1 1 27 27 ILE N N 15 119.505 . . . . . . . . 27 I N . 27069 1 111 . 1 1 28 28 ASP H H 1 7.118 . . . . . . . . 28 D H . 27069 1 112 . 1 1 28 28 ASP C C 13 178.959 . . . . . . . . 28 D C . 27069 1 113 . 1 1 28 28 ASP CA C 13 57.832 . . . . . . . . 28 D CA . 27069 1 114 . 1 1 28 28 ASP CB C 13 40.004 . . . . . . . . 28 D CB . 27069 1 115 . 1 1 28 28 ASP N N 15 115.833 . . . . . . . . 28 D N . 27069 1 116 . 1 1 29 29 VAL H H 1 7.291 . . . . . . . . 29 V H . 27069 1 117 . 1 1 29 29 VAL CA C 13 66.272 . . . . . . . . 29 V CA . 27069 1 118 . 1 1 29 29 VAL CB C 13 31.406 . . . . . . . . 29 V CB . 27069 1 119 . 1 1 29 29 VAL N N 15 119.227 . . . . . . . . 29 V N . 27069 1 120 . 1 1 30 30 LEU H H 1 7.795 . . . . . . . . 30 L H . 27069 1 121 . 1 1 30 30 LEU C C 13 179.249 . . . . . . . . 30 L C . 27069 1 122 . 1 1 30 30 LEU CA C 13 58.056 . . . . . . . . 30 L CA . 27069 1 123 . 1 1 30 30 LEU CB C 13 41.826 . . . . . . . . 30 L CB . 27069 1 124 . 1 1 30 30 LEU N N 15 116.702 . . . . . . . . 30 L N . 27069 1 125 . 1 1 31 31 LEU H H 1 7.614 . . . . . . . . 31 L H . 27069 1 126 . 1 1 31 31 LEU C C 13 176.449 . . . . . . . . 31 L C . 27069 1 127 . 1 1 31 31 LEU CA C 13 54.650 . . . . . . . . 31 L CA . 27069 1 128 . 1 1 31 31 LEU CB C 13 42.227 . . . . . . . . 31 L CB . 27069 1 129 . 1 1 31 31 LEU N N 15 117.065 . . . . . . . . 31 L N . 27069 1 130 . 1 1 32 32 ASP H H 1 7.578 . . . . . . . . 32 D H . 27069 1 131 . 1 1 32 32 ASP C C 13 178.600 . . . . . . . . 32 D C . 27069 1 132 . 1 1 32 32 ASP CA C 13 53.949 . . . . . . . . 32 D CA . 27069 1 133 . 1 1 32 32 ASP CB C 13 40.924 . . . . . . . . 32 D CB . 27069 1 134 . 1 1 32 32 ASP N N 15 122.470 . . . . . . . . 32 D N . 27069 1 135 . 1 1 33 33 LYS H H 1 9.205 . . . . . . . . 33 K H . 27069 1 136 . 1 1 33 33 LYS C C 13 176.987 . . . . . . . . 33 K C . 27069 1 137 . 1 1 33 33 LYS CA C 13 58.808 . . . . . . . . 33 K CA . 27069 1 138 . 1 1 33 33 LYS CB C 13 32.136 . . . . . . . . 33 K CB . 27069 1 139 . 1 1 33 33 LYS N N 15 130.179 . . . . . . . . 33 K N . 27069 1 140 . 1 1 34 34 ASN H H 1 8.740 . . . . . . . . 34 N H . 27069 1 141 . 1 1 34 34 ASN C C 13 175.465 . . . . . . . . 34 N C . 27069 1 142 . 1 1 34 34 ASN CA C 13 53.014 . . . . . . . . 34 N CA . 27069 1 143 . 1 1 34 34 ASN CB C 13 39.529 . . . . . . . . 34 N CB . 27069 1 144 . 1 1 34 34 ASN N N 15 115.526 . . . . . . . . 34 N N . 27069 1 145 . 1 1 35 35 ALA H H 1 7.138 . . . . . . . . 35 A H . 27069 1 146 . 1 1 35 35 ALA CA C 13 52.284 . . . . . . . . 35 A CA . 27069 1 147 . 1 1 35 35 ALA CB C 13 19.584 . . . . . . . . 35 A CB . 27069 1 148 . 1 1 35 35 ALA N N 15 123.690 . . . . . . . . 35 A N . 27069 1 149 . 1 1 36 36 ASP H H 1 8.501 . . . . . . . . 36 D H . 27069 1 150 . 1 1 36 36 ASP C C 13 176.462 . . . . . . . . 36 D C . 27069 1 151 . 1 1 36 36 ASP CA C 13 54.349 . . . . . . . . 36 D CA . 27069 1 152 . 1 1 36 36 ASP CB C 13 42.227 . . . . . . . . 36 D CB . 27069 1 153 . 1 1 36 36 ASP N N 15 120.916 . . . . . . . . 36 D N . 27069 1 154 . 1 1 37 37 GLN H H 1 8.852 . . . . . . . . 37 Q H . 27069 1 155 . 1 1 37 37 GLN CA C 13 59.008 . . . . . . . . 37 Q CA . 27069 1 156 . 1 1 37 37 GLN CB C 13 28.440 . . . . . . . . 37 Q CB . 27069 1 157 . 1 1 37 37 GLN N N 15 124.635 . . . . . . . . 37 Q N . 27069 1 158 . 1 1 38 38 ALA H H 1 8.502 . . . . . . . . 38 A H . 27069 1 159 . 1 1 38 38 ALA CA C 13 55.451 . . . . . . . . 38 A CA . 27069 1 160 . 1 1 38 38 ALA CB C 13 17.580 . . . . . . . . 38 A CB . 27069 1 161 . 1 1 38 38 ALA N N 15 120.976 . . . . . . . . 38 A N . 27069 1 162 . 1 1 39 39 THR H H 1 7.774 . . . . . . . . 39 T H . 27069 1 163 . 1 1 39 39 THR C C 13 176.862 . . . . . . . . 39 T C . 27069 1 164 . 1 1 39 39 THR CA C 13 66.673 . . . . . . . . 39 T CA . 27069 1 165 . 1 1 39 39 THR CB C 13 68.175 . . . . . . . . 39 T CB . 27069 1 166 . 1 1 39 39 THR N N 15 116.601 . . . . . . . . 39 T N . 27069 1 167 . 1 1 40 40 LYS H H 1 7.774 . . . . . . . . 40 K H . 27069 1 168 . 1 1 40 40 LYS C C 13 178.158 . . . . . . . . 40 K C . 27069 1 169 . 1 1 40 40 LYS CA C 13 61.663 . . . . . . . . 40 K CA . 27069 1 170 . 1 1 40 40 LYS CB C 13 32.007 . . . . . . . . 40 K CB . 27069 1 171 . 1 1 40 40 LYS N N 15 120.725 . . . . . . . . 40 K N . 27069 1 172 . 1 1 41 41 ASP H H 1 9.012 . . . . . . . . 41 D H . 27069 1 173 . 1 1 41 41 ASP C C 13 179.514 . . . . . . . . 41 D C . 27069 1 174 . 1 1 41 41 ASP CA C 13 57.709 . . . . . . . . 41 D CA . 27069 1 175 . 1 1 41 41 ASP CB C 13 39.628 . . . . . . . . 41 D CB . 27069 1 176 . 1 1 41 41 ASP N N 15 120.161 . . . . . . . . 41 D N . 27069 1 177 . 1 1 42 42 ASN H H 1 8.007 . . . . . . . . 42 N H . 27069 1 178 . 1 1 42 42 ASN CA C 13 56.554 . . . . . . . . 42 N CA . 27069 1 179 . 1 1 42 42 ASN CB C 13 38.119 . . . . . . . . 42 N CB . 27069 1 180 . 1 1 42 42 ASN N N 15 119.825 . . . . . . . . 42 N N . 27069 1 181 . 1 1 43 43 LEU H H 1 8.021 . . . . . . . . 43 L H . 27069 1 182 . 1 1 43 43 LEU C C 13 179.160 . . . . . . . . 43 L C . 27069 1 183 . 1 1 43 43 LEU CA C 13 57.255 . . . . . . . . 43 L CA . 27069 1 184 . 1 1 43 43 LEU CB C 13 42.327 . . . . . . . . 43 L CB . 27069 1 185 . 1 1 43 43 LEU N N 15 121.600 . . . . . . . . 43 L N . 27069 1 186 . 1 1 44 44 ARG H H 1 8.980 . . . . . . . . 44 R H . 27069 1 187 . 1 1 44 44 ARG C C 13 180.545 . . . . . . . . 44 R C . 27069 1 188 . 1 1 44 44 ARG CA C 13 59.607 . . . . . . . . 44 R CA . 27069 1 189 . 1 1 44 44 ARG CB C 13 28.840 . . . . . . . . 44 R CB . 27069 1 190 . 1 1 44 44 ARG N N 15 120.516 . . . . . . . . 44 R N . 27069 1 191 . 1 1 45 45 SER H H 1 8.046 . . . . . . . . 45 S H . 27069 1 192 . 1 1 45 45 SER C C 13 175.300 . . . . . . . . 45 S C . 27069 1 193 . 1 1 45 45 SER CA C 13 61.864 . . . . . . . . 45 S CA . 27069 1 194 . 1 1 45 45 SER N N 15 117.093 . . . . . . . . 45 S N . 27069 1 195 . 1 1 46 46 TYR H H 1 7.891 . . . . . . . . 46 Y H . 27069 1 196 . 1 1 46 46 TYR C C 13 178.306 . . . . . . . . 46 Y C . 27069 1 197 . 1 1 46 46 TYR CA C 13 61.262 . . . . . . . . 46 Y CA . 27069 1 198 . 1 1 46 46 TYR CB C 13 37.317 . . . . . . . . 46 Y CB . 27069 1 199 . 1 1 46 46 TYR N N 15 123.535 . . . . . . . . 46 Y N . 27069 1 200 . 1 1 47 47 PHE H H 1 8.241 . . . . . . . . 47 F H . 27069 1 201 . 1 1 47 47 PHE C C 13 178.659 . . . . . . . . 47 F C . 27069 1 202 . 1 1 47 47 PHE CA C 13 62.465 . . . . . . . . 47 F CA . 27069 1 203 . 1 1 47 47 PHE CB C 13 38.019 . . . . . . . . 47 F CB . 27069 1 204 . 1 1 47 47 PHE N N 15 116.862 . . . . . . . . 47 F N . 27069 1 205 . 1 1 48 48 ALA H H 1 8.581 . . . . . . . . 48 A H . 27069 1 206 . 1 1 48 48 ALA C C 13 181.783 . . . . . . . . 48 A C . 27069 1 207 . 1 1 48 48 ALA CA C 13 55.612 . . . . . . . . 48 A CA . 27069 1 208 . 1 1 48 48 ALA CB C 13 17.851 . . . . . . . . 48 A CB . 27069 1 209 . 1 1 48 48 ALA N N 15 126.340 . . . . . . . . 48 A N . 27069 1 210 . 1 1 49 49 ASP H H 1 7.985 . . . . . . . . 49 D H . 27069 1 211 . 1 1 49 49 ASP C C 13 177.278 . . . . . . . . 49 D C . 27069 1 212 . 1 1 49 49 ASP CA C 13 56.754 . . . . . . . . 49 D CA . 27069 1 213 . 1 1 49 49 ASP CB C 13 40.022 . . . . . . . . 49 D CB . 27069 1 214 . 1 1 49 49 ASP N N 15 120.269 . . . . . . . . 49 D N . 27069 1 215 . 1 1 50 50 LYS H H 1 7.135 . . . . . . . . 50 K H . 27069 1 216 . 1 1 50 50 LYS C C 13 175.938 . . . . . . . . 50 K C . 27069 1 217 . 1 1 50 50 LYS CA C 13 55.595 . . . . . . . . 50 K CA . 27069 1 218 . 1 1 50 50 LYS CB C 13 32.508 . . . . . . . . 50 K CB . 27069 1 219 . 1 1 50 50 LYS N N 15 116.934 . . . . . . . . 50 K N . 27069 1 220 . 1 1 51 51 GLY H H 1 7.836 . . . . . . . . 51 G H . 27069 1 221 . 1 1 51 51 GLY C C 13 173.355 . . . . . . . . 51 G C . 27069 1 222 . 1 1 51 51 GLY CA C 13 45.232 . . . . . . . . 51 G CA . 27069 1 223 . 1 1 51 51 GLY N N 15 107.128 . . . . . . . . 51 G N . 27069 1 224 . 1 1 52 52 LEU H H 1 7.759 . . . . . . . . 52 L H . 27069 1 225 . 1 1 52 52 LEU C C 13 175.860 . . . . . . . . 52 L C . 27069 1 226 . 1 1 52 52 LEU CA C 13 53.047 . . . . . . . . 52 L CA . 27069 1 227 . 1 1 52 52 LEU CB C 13 42.928 . . . . . . . . 52 L CB . 27069 1 228 . 1 1 52 52 LEU N N 15 121.307 . . . . . . . . 52 L N . 27069 1 229 . 1 1 53 53 HIS H H 1 9.032 . . . . . . . . 53 H H . 27069 1 230 . 1 1 53 53 HIS C C 13 173.827 . . . . . . . . 53 H C . 27069 1 231 . 1 1 53 53 HIS CA C 13 58.209 . . . . . . . . 53 H CA . 27069 1 232 . 1 1 53 53 HIS CB C 13 30.938 . . . . . . . . 53 H CB . 27069 1 233 . 1 1 53 53 HIS N N 15 121.218 . . . . . . . . 53 H N . 27069 1 234 . 1 1 54 54 SER H H 1 7.703 . . . . . . . . 54 S H . 27069 1 235 . 1 1 54 54 SER C C 13 174.180 . . . . . . . . 54 S C . 27069 1 236 . 1 1 54 54 SER CA C 13 56.453 . . . . . . . . 54 S CA . 27069 1 237 . 1 1 54 54 SER CB C 13 66.472 . . . . . . . . 54 S CB . 27069 1 238 . 1 1 54 54 SER N N 15 112.423 . . . . . . . . 54 S N . 27069 1 239 . 1 1 55 55 ILE H H 1 8.994 . . . . . . . . 55 I H . 27069 1 240 . 1 1 55 55 ILE C C 13 176.980 . . . . . . . . 55 I C . 27069 1 241 . 1 1 55 55 ILE CA C 13 63.603 . . . . . . . . 55 I CA . 27069 1 242 . 1 1 55 55 ILE CB C 13 36.931 . . . . . . . . 55 I CB . 27069 1 243 . 1 1 55 55 ILE N N 15 122.183 . . . . . . . . 55 I N . 27069 1 244 . 1 1 56 56 LYS H H 1 8.182 . . . . . . . . 56 K H . 27069 1 245 . 1 1 56 56 LYS C C 13 178.365 . . . . . . . . 56 K C . 27069 1 246 . 1 1 56 56 LYS CA C 13 59.459 . . . . . . . . 56 K CA . 27069 1 247 . 1 1 56 56 LYS CB C 13 31.807 . . . . . . . . 56 K CB . 27069 1 248 . 1 1 56 56 LYS N N 15 120.269 . . . . . . . . 56 K N . 27069 1 249 . 1 1 57 57 ASP H H 1 7.736 . . . . . . . . 57 D H . 27069 1 250 . 1 1 57 57 ASP CA C 13 57.255 . . . . . . . . 57 D CA . 27069 1 251 . 1 1 57 57 ASP CB C 13 40.624 . . . . . . . . 57 D CB . 27069 1 252 . 1 1 57 57 ASP N N 15 118.679 . . . . . . . . 57 D N . 27069 1 253 . 1 1 58 58 ILE H H 1 7.835 . . . . . . . . 58 I H . 27069 1 254 . 1 1 58 58 ILE C C 13 176.331 . . . . . . . . 58 I C . 27069 1 255 . 1 1 58 58 ILE CA C 13 66.072 . . . . . . . . 58 I CA . 27069 1 256 . 1 1 58 58 ILE N N 15 122.641 . . . . . . . . 58 I N . 27069 1 257 . 1 1 59 59 ILE H H 1 8.012 . . . . . . . . 59 I H . 27069 1 258 . 1 1 59 59 ILE CB C 13 41.826 . . . . . . . . 59 I CB . 27069 1 259 . 1 1 59 59 ILE N N 15 118.386 . . . . . . . . 59 I N . 27069 1 260 . 1 1 60 60 ASN H H 1 8.296 . . . . . . . . 60 N H . 27069 1 261 . 1 1 60 60 ASN CA C 13 55.852 . . . . . . . . 60 N CA . 27069 1 262 . 1 1 60 60 ASN N N 15 116.063 . . . . . . . . 60 N N . 27069 1 263 . 1 1 61 61 LYS H H 1 7.821 . . . . . . . . 61 K H . 27069 1 264 . 1 1 61 61 LYS C C 13 177.156 . . . . . . . . 61 K C . 27069 1 265 . 1 1 61 61 LYS CA C 13 57.856 . . . . . . . . 61 K CA . 27069 1 266 . 1 1 61 61 LYS CB C 13 32.107 . . . . . . . . 61 K CB . 27069 1 267 . 1 1 61 61 LYS N N 15 122.846 . . . . . . . . 61 K N . 27069 1 268 . 1 1 62 62 ALA H H 1 7.344 . . . . . . . . 62 A H . 27069 1 269 . 1 1 62 62 ALA C C 13 179.219 . . . . . . . . 62 A C . 27069 1 270 . 1 1 62 62 ALA CA C 13 55.766 . . . . . . . . 62 A CA . 27069 1 271 . 1 1 62 62 ALA CB C 13 15.877 . . . . . . . . 62 A CB . 27069 1 272 . 1 1 62 62 ALA N N 15 121.365 . . . . . . . . 62 A N . 27069 1 273 . 1 1 63 63 LYS H H 1 8.129 . . . . . . . . 63 K H . 27069 1 274 . 1 1 63 63 LYS C C 13 181.694 . . . . . . . . 63 K C . 27069 1 275 . 1 1 63 63 LYS CA C 13 59.058 . . . . . . . . 63 K CA . 27069 1 276 . 1 1 63 63 LYS CB C 13 32.809 . . . . . . . . 63 K CB . 27069 1 277 . 1 1 63 63 LYS N N 15 117.661 . . . . . . . . 63 K N . 27069 1 278 . 1 1 64 64 GLN H H 1 8.549 . . . . . . . . 64 Q H . 27069 1 279 . 1 1 64 64 GLN C C 13 177.746 . . . . . . . . 64 Q C . 27069 1 280 . 1 1 64 64 GLN CA C 13 58.767 . . . . . . . . 64 Q CA . 27069 1 281 . 1 1 64 64 GLN CB C 13 28.312 . . . . . . . . 64 Q CB . 27069 1 282 . 1 1 64 64 GLN N N 15 122.453 . . . . . . . . 64 Q N . 27069 1 283 . 1 1 65 65 ASP H H 1 8.055 . . . . . . . . 65 D H . 27069 1 284 . 1 1 65 65 ASP C C 13 175.925 . . . . . . . . 65 D C . 27069 1 285 . 1 1 65 65 ASP CA C 13 54.951 . . . . . . . . 65 D CA . 27069 1 286 . 1 1 65 65 ASP CB C 13 40.022 . . . . . . . . 65 D CB . 27069 1 287 . 1 1 65 65 ASP N N 15 118.459 . . . . . . . . 65 D N . 27069 1 288 . 1 1 66 66 GLY H H 1 7.653 . . . . . . . . 66 G H . 27069 1 289 . 1 1 66 66 GLY C C 13 174.622 . . . . . . . . 66 G C . 27069 1 290 . 1 1 66 66 GLY CA C 13 45.733 . . . . . . . . 66 G CA . 27069 1 291 . 1 1 66 66 GLY N N 15 105.695 . . . . . . . . 66 G N . 27069 1 292 . 1 1 67 67 PHE H H 1 8.084 . . . . . . . . 67 F H . 27069 1 293 . 1 1 67 67 PHE C C 13 175.126 . . . . . . . . 67 F C . 27069 1 294 . 1 1 67 67 PHE CA C 13 58.557 . . . . . . . . 67 F CA . 27069 1 295 . 1 1 67 67 PHE CB C 13 39.521 . . . . . . . . 67 F CB . 27069 1 296 . 1 1 67 67 PHE N N 15 119.774 . . . . . . . . 67 F N . 27069 1 297 . 1 1 68 68 ASP H H 1 8.897 . . . . . . . . 68 D H . 27069 1 298 . 1 1 68 68 ASP C C 13 177.127 . . . . . . . . 68 D C . 27069 1 299 . 1 1 68 68 ASP CA C 13 54.013 . . . . . . . . 68 D CA . 27069 1 300 . 1 1 68 68 ASP CB C 13 40.428 . . . . . . . . 68 D CB . 27069 1 301 . 1 1 68 68 ASP N N 15 120.896 . . . . . . . . 68 D N . 27069 1 302 . 1 1 69 69 VAL H H 1 8.596 . . . . . . . . 69 V H . 27069 1 303 . 1 1 69 69 VAL C C 13 177.333 . . . . . . . . 69 V C . 27069 1 304 . 1 1 69 69 VAL CA C 13 59.760 . . . . . . . . 69 V CA . 27069 1 305 . 1 1 69 69 VAL CB C 13 31.406 . . . . . . . . 69 V CB . 27069 1 306 . 1 1 69 69 VAL N N 15 119.152 . . . . . . . . 69 V N . 27069 1 307 . 1 1 70 70 SER H H 1 8.622 . . . . . . . . 70 S H . 27069 1 308 . 1 1 70 70 SER C C 13 177.127 . . . . . . . . 70 S C . 27069 1 309 . 1 1 70 70 SER CA C 13 62.404 . . . . . . . . 70 S CA . 27069 1 310 . 1 1 70 70 SER N N 15 121.992 . . . . . . . . 70 S N . 27069 1 311 . 1 1 71 71 LYS H H 1 8.322 . . . . . . . . 71 K H . 27069 1 312 . 1 1 71 71 LYS C C 13 176.744 . . . . . . . . 71 K C . 27069 1 313 . 1 1 71 71 LYS CA C 13 57.956 . . . . . . . . 71 K CA . 27069 1 314 . 1 1 71 71 LYS CB C 13 31.406 . . . . . . . . 71 K CB . 27069 1 315 . 1 1 71 71 LYS N N 15 120.377 . . . . . . . . 71 K N . 27069 1 316 . 1 1 72 72 TYR H H 1 7.487 . . . . . . . . 72 Y H . 27069 1 317 . 1 1 72 72 TYR C C 13 176.497 . . . . . . . . 72 Y C . 27069 1 318 . 1 1 72 72 TYR CA C 13 56.353 . . . . . . . . 72 Y CA . 27069 1 319 . 1 1 72 72 TYR CB C 13 38.520 . . . . . . . . 72 Y CB . 27069 1 320 . 1 1 72 72 TYR N N 15 117.441 . . . . . . . . 72 Y N . 27069 1 321 . 1 1 73 73 GLU H H 1 7.385 . . . . . . . . 73 E H . 27069 1 322 . 1 1 73 73 GLU CA C 13 57.896 . . . . . . . . 73 E CA . 27069 1 323 . 1 1 73 73 GLU CB C 13 30.104 . . . . . . . . 73 E CB . 27069 1 324 . 1 1 73 73 GLU N N 15 119.261 . . . . . . . . 73 E N . 27069 1 325 . 1 1 74 74 HIS H H 1 8.293 . . . . . . . . 74 H H . 27069 1 326 . 1 1 74 74 HIS C C 13 174.976 . . . . . . . . 74 H C . 27069 1 327 . 1 1 74 74 HIS CA C 13 55.852 . . . . . . . . 74 H CA . 27069 1 328 . 1 1 74 74 HIS CB C 13 29.302 . . . . . . . . 74 H CB . 27069 1 329 . 1 1 74 74 HIS N N 15 116.010 . . . . . . . . 74 H N . 27069 1 330 . 1 1 75 75 VAL H H 1 7.666 . . . . . . . . 75 V H . 27069 1 331 . 1 1 75 75 VAL C C 13 175.035 . . . . . . . . 75 V C . 27069 1 332 . 1 1 75 75 VAL CA C 13 63.004 . . . . . . . . 75 V CA . 27069 1 333 . 1 1 75 75 VAL CB C 13 32.036 . . . . . . . . 75 V CB . 27069 1 334 . 1 1 75 75 VAL N N 15 122.042 . . . . . . . . 75 V N . 27069 1 335 . 1 1 76 76 LYS H H 1 7.974 . . . . . . . . 76 K H . 27069 1 336 . 1 1 76 76 LYS CA C 13 57.555 . . . . . . . . 76 K CA . 27069 1 337 . 1 1 76 76 LYS CB C 13 33.711 . . . . . . . . 76 K CB . 27069 1 338 . 1 1 76 76 LYS N N 15 129.395 . . . . . . . . 76 K N . 27069 1 stop_ save_