################################### # 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 50862 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Tim10_reduced _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 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' . . . 50862 1 2 '3D HNCO' . . . 50862 1 3 '3D HN(CA)CO' . . . 50862 1 4 '3D HNCA' . . . 50862 1 5 '3D HN(CO)CA' . . . 50862 1 6 '3D HN(COCA)CB' . . . 50862 1 7 '3D HNCACB' . . . 50862 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 . . 50862 1 2 $software_2 . . 50862 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 3 3 PHE CA C 13 57.755 . . . . . . . . 3 F CA . 50862 1 2 . 1 . 1 3 3 PHE CB C 13 39.570 . . . . . . . . 3 F CB . 50862 1 3 . 1 . 1 4 4 LEU H H 1 8.210 . . . . . . . . 4 L HN . 50862 1 4 . 1 . 1 4 4 LEU C C 13 177.244 . . . . . . . . 4 L C . 50862 1 5 . 1 . 1 4 4 LEU CA C 13 55.220 . . . . . . . . 4 L CA . 50862 1 6 . 1 . 1 4 4 LEU CB C 13 42.437 . . . . . . . . 4 L CB . 50862 1 7 . 1 . 1 4 4 LEU N N 15 124.626 . . . . . . . . 4 L N . 50862 1 8 . 1 . 1 5 5 GLY H H 1 7.616 . . . . . . . . 5 G HN . 50862 1 9 . 1 . 1 5 5 GLY C C 13 173.715 . . . . . . . . 5 G C . 50862 1 10 . 1 . 1 5 5 GLY CA C 13 45.196 . . . . . . . . 5 G CA . 50862 1 11 . 1 . 1 5 5 GLY N N 15 108.331 . . . . . . . . 5 G N . 50862 1 12 . 1 . 1 6 6 PHE H H 1 8.094 . . . . . . . . 6 F HN . 50862 1 13 . 1 . 1 6 6 PHE C C 13 176.500 . . . . . . . . 6 F C . 50862 1 14 . 1 . 1 6 6 PHE CB C 13 39.695 . . . . . . . . 6 F CB . 50862 1 15 . 1 . 1 6 6 PHE N N 15 119.859 . . . . . . . . 6 F N . 50862 1 16 . 1 . 1 7 7 GLY H H 1 8.429 . . . . . . . . 7 G HN . 50862 1 17 . 1 . 1 7 7 GLY C C 13 174.672 . . . . . . . . 7 G C . 50862 1 18 . 1 . 1 7 7 GLY CA C 13 45.500 . . . . . . . . 7 G CA . 50862 1 19 . 1 . 1 7 7 GLY N N 15 111.060 . . . . . . . . 7 G N . 50862 1 20 . 1 . 1 8 8 GLY H H 1 8.002 . . . . . . . . 8 G HN . 50862 1 21 . 1 . 1 8 8 GLY C C 13 174.635 . . . . . . . . 8 G C . 50862 1 22 . 1 . 1 8 8 GLY CA C 13 45.440 . . . . . . . . 8 G CA . 50862 1 23 . 1 . 1 8 8 GLY N N 15 108.376 . . . . . . . . 8 G N . 50862 1 24 . 1 . 1 9 9 GLY H H 1 8.219 . . . . . . . . 9 G HN . 50862 1 25 . 1 . 1 9 9 GLY C C 13 173.781 . . . . . . . . 9 G C . 50862 1 26 . 1 . 1 9 9 GLY CA C 13 45.128 . . . . . . . . 9 G CA . 50862 1 27 . 1 . 1 9 9 GLY N N 15 108.465 . . . . . . . . 9 G N . 50862 1 28 . 1 . 1 10 10 GLN H H 1 8.156 . . . . . . . . 10 Q HN . 50862 1 29 . 1 . 1 10 10 GLN C C 13 174.175 . . . . . . . . 10 Q C . 50862 1 30 . 1 . 1 10 10 GLN CB C 13 29.028 . . . . . . . . 10 Q CB . 50862 1 31 . 1 . 1 10 10 GLN N N 15 120.457 . . . . . . . . 10 Q N . 50862 1 32 . 1 . 1 11 11 PRO CA C 13 63.421 . . . . . . . . 11 P CA . 50862 1 33 . 1 . 1 11 11 PRO CB C 13 32.059 . . . . . . . . 11 P CB . 50862 1 34 . 1 . 1 12 12 GLN H H 1 8.436 . . . . . . . . 12 Q HN . 50862 1 35 . 1 . 1 12 12 GLN C C 13 176.011 . . . . . . . . 12 Q C . 50862 1 36 . 1 . 1 12 12 GLN CA C 13 55.821 . . . . . . . . 12 Q CA . 50862 1 37 . 1 . 1 12 12 GLN CB C 13 29.340 . . . . . . . . 12 Q CB . 50862 1 38 . 1 . 1 12 12 GLN N N 15 120.336 . . . . . . . . 12 Q N . 50862 1 39 . 1 . 1 13 13 LEU H H 1 8.217 . . . . . . . . 13 L HN . 50862 1 40 . 1 . 1 13 13 LEU C C 13 177.564 . . . . . . . . 13 L C . 50862 1 41 . 1 . 1 13 13 LEU CA C 13 55.299 . . . . . . . . 13 L CA . 50862 1 42 . 1 . 1 13 13 LEU CB C 13 42.545 . . . . . . . . 13 L CB . 50862 1 43 . 1 . 1 13 13 LEU N N 15 123.441 . . . . . . . . 13 L N . 50862 1 44 . 1 . 1 14 14 SER H H 1 8.332 . . . . . . . . 14 S HN . 50862 1 45 . 1 . 1 14 14 SER C C 13 174.799 . . . . . . . . 14 S C . 50862 1 46 . 1 . 1 14 14 SER CA C 13 58.771 . . . . . . . . 14 S CA . 50862 1 47 . 1 . 1 14 14 SER CB C 13 63.895 . . . . . . . . 14 S CB . 50862 1 48 . 1 . 1 14 14 SER N N 15 116.365 . . . . . . . . 14 S N . 50862 1 49 . 1 . 1 15 15 SER H H 1 8.279 . . . . . . . . 15 S HN . 50862 1 50 . 1 . 1 15 15 SER C C 13 174.873 . . . . . . . . 15 S C . 50862 1 51 . 1 . 1 15 15 SER CA C 13 59.008 . . . . . . . . 15 S CA . 50862 1 52 . 1 . 1 15 15 SER CB C 13 63.825 . . . . . . . . 15 S CB . 50862 1 53 . 1 . 1 15 15 SER N N 15 117.418 . . . . . . . . 15 S N . 50862 1 54 . 1 . 1 16 16 GLN H H 1 8.261 . . . . . . . . 16 Q HN . 50862 1 55 . 1 . 1 16 16 GLN C C 13 176.145 . . . . . . . . 16 Q C . 50862 1 56 . 1 . 1 16 16 GLN CA C 13 56.452 . . . . . . . . 16 Q CA . 50862 1 57 . 1 . 1 16 16 GLN CB C 13 29.258 . . . . . . . . 16 Q CB . 50862 1 58 . 1 . 1 16 16 GLN N N 15 121.327 . . . . . . . . 16 Q N . 50862 1 59 . 1 . 1 17 17 GLN H H 1 8.177 . . . . . . . . 17 Q HN . 50862 1 60 . 1 . 1 17 17 GLN C C 13 176.071 . . . . . . . . 17 Q C . 50862 1 61 . 1 . 1 17 17 GLN CA C 13 56.369 . . . . . . . . 17 Q CA . 50862 1 62 . 1 . 1 17 17 GLN CB C 13 29.493 . . . . . . . . 17 Q CB . 50862 1 63 . 1 . 1 17 17 GLN N N 15 120.679 . . . . . . . . 17 Q N . 50862 1 64 . 1 . 1 18 18 LYS H H 1 8.232 . . . . . . . . 18 K HN . 50862 1 65 . 1 . 1 18 18 LYS C C 13 176.616 . . . . . . . . 18 K C . 50862 1 66 . 1 . 1 18 18 LYS CA C 13 56.705 . . . . . . . . 18 K CA . 50862 1 67 . 1 . 1 18 18 LYS CB C 13 32.988 . . . . . . . . 18 K CB . 50862 1 68 . 1 . 1 18 18 LYS N N 15 122.327 . . . . . . . . 18 K N . 50862 1 69 . 1 . 1 19 19 ILE H H 1 8.074 . . . . . . . . 19 I HN . 50862 1 70 . 1 . 1 19 19 ILE C C 13 176.299 . . . . . . . . 19 I C . 50862 1 71 . 1 . 1 19 19 ILE CA C 13 61.507 . . . . . . . . 19 I CA . 50862 1 72 . 1 . 1 19 19 ILE CB C 13 38.694 . . . . . . . . 19 I CB . 50862 1 73 . 1 . 1 19 19 ILE N N 15 122.062 . . . . . . . . 19 I N . 50862 1 74 . 1 . 1 20 20 GLN H H 1 8.348 . . . . . . . . 20 Q HN . 50862 1 75 . 1 . 1 20 20 GLN C C 13 175.707 . . . . . . . . 20 Q C . 50862 1 76 . 1 . 1 20 20 GLN CA C 13 56.048 . . . . . . . . 20 Q CA . 50862 1 77 . 1 . 1 20 20 GLN CB C 13 29.459 . . . . . . . . 20 Q CB . 50862 1 78 . 1 . 1 20 20 GLN N N 15 124.117 . . . . . . . . 20 Q N . 50862 1 79 . 1 . 1 21 21 ALA H H 1 8.249 . . . . . . . . 21 A HN . 50862 1 80 . 1 . 1 21 21 ALA C C 13 177.493 . . . . . . . . 21 A C . 50862 1 81 . 1 . 1 21 21 ALA CA C 13 52.723 . . . . . . . . 21 A CA . 50862 1 82 . 1 . 1 21 21 ALA N N 15 125.441 . . . . . . . . 21 A N . 50862 1 83 . 1 . 1 22 22 ALA H H 1 8.206 . . . . . . . . 22 A HN . 50862 1 84 . 1 . 1 22 22 ALA C C 13 178.103 . . . . . . . . 22 A C . 50862 1 85 . 1 . 1 22 22 ALA CA C 13 52.838 . . . . . . . . 22 A CA . 50862 1 86 . 1 . 1 22 22 ALA CB C 13 19.229 . . . . . . . . 22 A CB . 50862 1 87 . 1 . 1 22 22 ALA N N 15 123.022 . . . . . . . . 22 A N . 50862 1 88 . 1 . 1 23 23 GLU H H 1 8.304 . . . . . . . . 23 E HN . 50862 1 89 . 1 . 1 23 23 GLU C C 13 176.520 . . . . . . . . 23 E C . 50862 1 90 . 1 . 1 23 23 GLU CA C 13 57.088 . . . . . . . . 23 E CA . 50862 1 91 . 1 . 1 23 23 GLU CB C 13 30.107 . . . . . . . . 23 E CB . 50862 1 92 . 1 . 1 23 23 GLU N N 15 119.502 . . . . . . . . 23 E N . 50862 1 93 . 1 . 1 24 24 ALA H H 1 8.115 . . . . . . . . 24 A HN . 50862 1 94 . 1 . 1 24 24 ALA C C 13 177.861 . . . . . . . . 24 A C . 50862 1 95 . 1 . 1 24 24 ALA CA C 13 52.812 . . . . . . . . 24 A CA . 50862 1 96 . 1 . 1 24 24 ALA CB C 13 19.388 . . . . . . . . 24 A CB . 50862 1 97 . 1 . 1 24 24 ALA N N 15 123.674 . . . . . . . . 24 A N . 50862 1 98 . 1 . 1 25 25 GLU H H 1 8.202 . . . . . . . . 25 E HN . 50862 1 99 . 1 . 1 25 25 GLU C C 13 176.657 . . . . . . . . 25 E C . 50862 1 100 . 1 . 1 25 25 GLU CA C 13 56.851 . . . . . . . . 25 E CA . 50862 1 101 . 1 . 1 25 25 GLU CB C 13 30.096 . . . . . . . . 25 E CB . 50862 1 102 . 1 . 1 25 25 GLU N N 15 119.367 . . . . . . . . 25 E N . 50862 1 103 . 1 . 1 26 26 LEU H H 1 8.041 . . . . . . . . 26 L HN . 50862 1 104 . 1 . 1 26 26 LEU C C 13 177.217 . . . . . . . . 26 L C . 50862 1 105 . 1 . 1 26 26 LEU CA C 13 55.596 . . . . . . . . 26 L CA . 50862 1 106 . 1 . 1 26 26 LEU CB C 13 42.594 . . . . . . . . 26 L CB . 50862 1 107 . 1 . 1 26 26 LEU N N 15 122.168 . . . . . . . . 26 L N . 50862 1 108 . 1 . 1 27 27 ASP H H 1 8.253 . . . . . . . . 27 D HN . 50862 1 109 . 1 . 1 27 27 ASP C C 13 176.186 . . . . . . . . 27 D C . 50862 1 110 . 1 . 1 27 27 ASP CA C 13 54.609 . . . . . . . . 27 D CA . 50862 1 111 . 1 . 1 27 27 ASP CB C 13 41.028 . . . . . . . . 27 D CB . 50862 1 112 . 1 . 1 27 27 ASP N N 15 120.816 . . . . . . . . 27 D N . 50862 1 113 . 1 . 1 28 28 LEU H H 1 7.990 . . . . . . . . 28 L HN . 50862 1 114 . 1 . 1 28 28 LEU C C 13 177.720 . . . . . . . . 28 L C . 50862 1 115 . 1 . 1 28 28 LEU CA C 13 55.773 . . . . . . . . 28 L CA . 50862 1 116 . 1 . 1 28 28 LEU CB C 13 42.453 . . . . . . . . 28 L CB . 50862 1 117 . 1 . 1 28 28 LEU N N 15 121.863 . . . . . . . . 28 L N . 50862 1 118 . 1 . 1 29 29 VAL H H 1 8.047 . . . . . . . . 29 V HN . 50862 1 119 . 1 . 1 29 29 VAL C C 13 176.771 . . . . . . . . 29 V C . 50862 1 120 . 1 . 1 29 29 VAL CA C 13 63.299 . . . . . . . . 29 V CA . 50862 1 121 . 1 . 1 29 29 VAL CB C 13 32.456 . . . . . . . . 29 V CB . 50862 1 122 . 1 . 1 29 29 VAL N N 15 120.053 . . . . . . . . 29 V N . 50862 1 123 . 1 . 1 30 30 THR H H 1 8.080 . . . . . . . . 30 T HN . 50862 1 124 . 1 . 1 30 30 THR C C 13 174.790 . . . . . . . . 30 T C . 50862 1 125 . 1 . 1 30 30 THR CA C 13 62.926 . . . . . . . . 30 T CA . 50862 1 126 . 1 . 1 30 30 THR CB C 13 69.628 . . . . . . . . 30 T CB . 50862 1 127 . 1 . 1 30 30 THR N N 15 116.834 . . . . . . . . 30 T N . 50862 1 128 . 1 . 1 31 31 ASP H H 1 8.210 . . . . . . . . 31 D HN . 50862 1 129 . 1 . 1 31 31 ASP C C 13 176.925 . . . . . . . . 31 D C . 50862 1 130 . 1 . 1 31 31 ASP CA C 13 55.092 . . . . . . . . 31 D CA . 50862 1 131 . 1 . 1 31 31 ASP CB C 13 41.425 . . . . . . . . 31 D CB . 50862 1 132 . 1 . 1 31 31 ASP N N 15 122.152 . . . . . . . . 31 D N . 50862 1 133 . 1 . 1 32 32 MET H H 1 8.124 . . . . . . . . 32 M HN . 50862 1 134 . 1 . 1 32 32 MET C C 13 176.861 . . . . . . . . 32 M C . 50862 1 135 . 1 . 1 32 32 MET CB C 13 32.476 . . . . . . . . 32 M CB . 50862 1 136 . 1 . 1 32 32 MET N N 15 119.296 . . . . . . . . 32 M N . 50862 1 137 . 1 . 1 33 33 PHE CA C 13 58.821 . . . . . . . . 33 F CA . 50862 1 138 . 1 . 1 34 34 ASN H H 1 8.093 . . . . . . . . 34 N HN . 50862 1 139 . 1 . 1 34 34 ASN C C 13 175.694 . . . . . . . . 34 N C . 50862 1 140 . 1 . 1 34 34 ASN CA C 13 54.092 . . . . . . . . 34 N CA . 50862 1 141 . 1 . 1 34 34 ASN CB C 13 38.704 . . . . . . . . 34 N CB . 50862 1 142 . 1 . 1 34 34 ASN N N 15 121.791 . . . . . . . . 34 N N . 50862 1 143 . 1 . 1 35 35 LYS H H 1 8.058 . . . . . . . . 35 K HN . 50862 1 144 . 1 . 1 35 35 LYS C C 13 176.873 . . . . . . . . 35 K C . 50862 1 145 . 1 . 1 35 35 LYS CA C 13 57.225 . . . . . . . . 35 K CA . 50862 1 146 . 1 . 1 35 35 LYS CB C 13 32.894 . . . . . . . . 35 K CB . 50862 1 147 . 1 . 1 35 35 LYS N N 15 120.294 . . . . . . . . 35 K N . 50862 1 148 . 1 . 1 36 36 LEU H H 1 8.020 . . . . . . . . 36 L HN . 50862 1 149 . 1 . 1 36 36 LEU C C 13 177.743 . . . . . . . . 36 L C . 50862 1 150 . 1 . 1 36 36 LEU CA C 13 55.805 . . . . . . . . 36 L CA . 50862 1 151 . 1 . 1 36 36 LEU CB C 13 42.174 . . . . . . . . 36 L CB . 50862 1 152 . 1 . 1 36 36 LEU N N 15 121.238 . . . . . . . . 36 L N . 50862 1 153 . 1 . 1 37 37 VAL H H 1 7.881 . . . . . . . . 37 V HN . 50862 1 154 . 1 . 1 37 37 VAL C C 13 176.014 . . . . . . . . 37 V C . 50862 1 155 . 1 . 1 37 37 VAL CB C 13 32.633 . . . . . . . . 37 V CB . 50862 1 156 . 1 . 1 37 37 VAL N N 15 119.158 . . . . . . . . 37 V N . 50862 1 157 . 1 . 1 39 39 ASN CA C 13 58.528 . . . . . . . . 39 N CA . 50862 1 158 . 1 . 1 43 43 LYS CA C 13 56.883 . . . . . . . . 43 K CA . 50862 1 159 . 1 . 1 46 46 ASN H H 1 8.419 . . . . . . . . 46 N HN . 50862 1 160 . 1 . 1 46 46 ASN C C 13 175.297 . . . . . . . . 46 N C . 50862 1 161 . 1 . 1 46 46 ASN CA C 13 53.371 . . . . . . . . 46 N CA . 50862 1 162 . 1 . 1 46 46 ASN CB C 13 39.016 . . . . . . . . 46 N CB . 50862 1 163 . 1 . 1 46 46 ASN N N 15 122.288 . . . . . . . . 46 N N . 50862 1 164 . 1 . 1 47 47 THR H H 1 8.094 . . . . . . . . 47 T HN . 50862 1 165 . 1 . 1 47 47 THR C C 13 174.472 . . . . . . . . 47 T C . 50862 1 166 . 1 . 1 47 47 THR CA C 13 61.963 . . . . . . . . 47 T CA . 50862 1 167 . 1 . 1 47 47 THR CB C 13 69.718 . . . . . . . . 47 T CB . 50862 1 168 . 1 . 1 47 47 THR N N 15 114.450 . . . . . . . . 47 T N . 50862 1 169 . 1 . 1 48 48 SER H H 1 8.230 . . . . . . . . 48 S HN . 50862 1 170 . 1 . 1 48 48 SER C C 13 174.068 . . . . . . . . 48 S C . 50862 1 171 . 1 . 1 48 48 SER CA C 13 58.532 . . . . . . . . 48 S CA . 50862 1 172 . 1 . 1 48 48 SER CB C 13 63.887 . . . . . . . . 48 S CB . 50862 1 173 . 1 . 1 48 48 SER N N 15 117.717 . . . . . . . . 48 S N . 50862 1 174 . 1 . 1 49 49 TYR H H 1 8.097 . . . . . . . . 49 Y HN . 50862 1 175 . 1 . 1 49 49 TYR C C 13 175.759 . . . . . . . . 49 Y C . 50862 1 176 . 1 . 1 49 49 TYR CA C 13 58.012 . . . . . . . . 49 Y CA . 50862 1 177 . 1 . 1 49 49 TYR CB C 13 38.921 . . . . . . . . 49 Y CB . 50862 1 178 . 1 . 1 49 49 TYR N N 15 122.019 . . . . . . . . 49 Y N . 50862 1 179 . 1 . 1 50 50 SER H H 1 8.173 . . . . . . . . 50 S HN . 50862 1 180 . 1 . 1 50 50 SER C C 13 174.380 . . . . . . . . 50 S C . 50862 1 181 . 1 . 1 50 50 SER CA C 13 58.149 . . . . . . . . 50 S CA . 50862 1 182 . 1 . 1 50 50 SER CB C 13 64.096 . . . . . . . . 50 S CB . 50862 1 183 . 1 . 1 50 50 SER N N 15 117.573 . . . . . . . . 50 S N . 50862 1 184 . 1 . 1 51 51 GLU H H 1 8.374 . . . . . . . . 51 E HN . 50862 1 185 . 1 . 1 51 51 GLU C C 13 177.042 . . . . . . . . 51 E C . 50862 1 186 . 1 . 1 51 51 GLU CA C 13 57.274 . . . . . . . . 51 E CA . 50862 1 187 . 1 . 1 51 51 GLU CB C 13 30.129 . . . . . . . . 51 E CB . 50862 1 188 . 1 . 1 51 51 GLU N N 15 122.880 . . . . . . . . 51 E N . 50862 1 189 . 1 . 1 52 52 GLY H H 1 8.302 . . . . . . . . 52 G HN . 50862 1 190 . 1 . 1 52 52 GLY C C 13 174.305 . . . . . . . . 52 G C . 50862 1 191 . 1 . 1 52 52 GLY CA C 13 45.515 . . . . . . . . 52 G CA . 50862 1 192 . 1 . 1 52 52 GLY N N 15 109.166 . . . . . . . . 52 G N . 50862 1 193 . 1 . 1 53 53 GLU H H 1 8.125 . . . . . . . . 53 E HN . 50862 1 194 . 1 . 1 53 53 GLU C C 13 176.685 . . . . . . . . 53 E C . 50862 1 195 . 1 . 1 53 53 GLU CA C 13 56.690 . . . . . . . . 53 E CA . 50862 1 196 . 1 . 1 53 53 GLU CB C 13 30.421 . . . . . . . . 53 E CB . 50862 1 197 . 1 . 1 53 53 GLU N N 15 120.339 . . . . . . . . 53 E N . 50862 1 198 . 1 . 1 54 54 LEU H H 1 8.129 . . . . . . . . 54 L HN . 50862 1 199 . 1 . 1 54 54 LEU C C 13 177.189 . . . . . . . . 54 L C . 50862 1 200 . 1 . 1 54 54 LEU CA C 13 55.604 . . . . . . . . 54 L CA . 50862 1 201 . 1 . 1 54 54 LEU CB C 13 42.382 . . . . . . . . 54 L CB . 50862 1 202 . 1 . 1 54 54 LEU N N 15 122.122 . . . . . . . . 54 L N . 50862 1 203 . 1 . 1 55 55 ASN H H 1 8.334 . . . . . . . . 55 N HN . 50862 1 204 . 1 . 1 55 55 ASN C C 13 175.247 . . . . . . . . 55 N C . 50862 1 205 . 1 . 1 55 55 ASN CA C 13 56.481 . . . . . . . . 55 N CA . 50862 1 206 . 1 . 1 55 55 ASN CB C 13 38.757 . . . . . . . . 55 N CB . 50862 1 207 . 1 . 1 55 55 ASN N N 15 118.841 . . . . . . . . 55 N N . 50862 1 208 . 1 . 1 56 56 LYS H H 1 8.162 . . . . . . . . 56 K HN . 50862 1 209 . 1 . 1 56 56 LYS C C 13 176.423 . . . . . . . . 56 K C . 50862 1 210 . 1 . 1 56 56 LYS CA C 13 56.753 . . . . . . . . 56 K CA . 50862 1 211 . 1 . 1 56 56 LYS CB C 13 32.898 . . . . . . . . 56 K CB . 50862 1 212 . 1 . 1 56 56 LYS N N 15 121.497 . . . . . . . . 56 K N . 50862 1 213 . 1 . 1 57 57 ASN H H 1 8.401 . . . . . . . . 57 N HN . 50862 1 214 . 1 . 1 57 57 ASN C C 13 175.360 . . . . . . . . 57 N C . 50862 1 215 . 1 . 1 57 57 ASN CA C 13 53.562 . . . . . . . . 57 N CA . 50862 1 216 . 1 . 1 57 57 ASN CB C 13 38.955 . . . . . . . . 57 N CB . 50862 1 217 . 1 . 1 57 57 ASN N N 15 119.191 . . . . . . . . 57 N N . 50862 1 218 . 1 . 1 58 58 GLU H H 1 8.345 . . . . . . . . 58 E HN . 50862 1 219 . 1 . 1 58 58 GLU C C 13 176.717 . . . . . . . . 58 E C . 50862 1 220 . 1 . 1 58 58 GLU CA C 13 57.044 . . . . . . . . 58 E CA . 50862 1 221 . 1 . 1 58 58 GLU CB C 13 30.313 . . . . . . . . 58 E CB . 50862 1 222 . 1 . 1 58 58 GLU N N 15 121.268 . . . . . . . . 58 E N . 50862 1 223 . 1 . 1 59 59 SER H H 1 8.314 . . . . . . . . 59 S HN . 50862 1 224 . 1 . 1 59 59 SER C C 13 174.803 . . . . . . . . 59 S C . 50862 1 225 . 1 . 1 59 59 SER CB C 13 63.857 . . . . . . . . 59 S CB . 50862 1 226 . 1 . 1 59 59 SER N N 15 116.202 . . . . . . . . 59 S N . 50862 1 227 . 1 . 1 61 61 CYS C C 13 174.797 . . . . . . . . 61 C C . 50862 1 228 . 1 . 1 61 61 CYS CA C 13 58.898 . . . . . . . . 61 C CA . 50862 1 229 . 1 . 1 61 61 CYS CB C 13 27.769 . . . . . . . . 61 C CB . 50862 1 230 . 1 . 1 62 62 LEU H H 1 8.209 . . . . . . . . 62 L HN . 50862 1 231 . 1 . 1 62 62 LEU C C 13 177.155 . . . . . . . . 62 L C . 50862 1 232 . 1 . 1 62 62 LEU CA C 13 55.826 . . . . . . . . 62 L CA . 50862 1 233 . 1 . 1 62 62 LEU N N 15 123.987 . . . . . . . . 62 L N . 50862 1 234 . 1 . 1 63 63 ASP H H 1 8.167 . . . . . . . . 63 D HN . 50862 1 235 . 1 . 1 63 63 ASP C C 13 176.454 . . . . . . . . 63 D C . 50862 1 236 . 1 . 1 63 63 ASP CA C 13 54.814 . . . . . . . . 63 D CA . 50862 1 237 . 1 . 1 63 63 ASP CB C 13 41.196 . . . . . . . . 63 D CB . 50862 1 238 . 1 . 1 63 63 ASP N N 15 120.356 . . . . . . . . 63 D N . 50862 1 239 . 1 . 1 64 64 ARG H H 1 8.100 . . . . . . . . 64 R HN . 50862 1 240 . 1 . 1 64 64 ARG C C 13 176.424 . . . . . . . . 64 R C . 50862 1 241 . 1 . 1 64 64 ARG CA C 13 56.567 . . . . . . . . 64 R CA . 50862 1 242 . 1 . 1 64 64 ARG CB C 13 30.630 . . . . . . . . 64 R CB . 50862 1 243 . 1 . 1 64 64 ARG N N 15 120.525 . . . . . . . . 64 R N . 50862 1 244 . 1 . 1 65 65 CYS H H 1 8.308 . . . . . . . . 65 C HN . 50862 1 245 . 1 . 1 65 65 CYS C C 13 174.908 . . . . . . . . 65 C C . 50862 1 246 . 1 . 1 65 65 CYS CA C 13 59.188 . . . . . . . . 65 C CA . 50862 1 247 . 1 . 1 65 65 CYS CB C 13 27.660 . . . . . . . . 65 C CB . 50862 1 248 . 1 . 1 65 65 CYS N N 15 119.625 . . . . . . . . 65 C N . 50862 1 249 . 1 . 1 66 66 VAL H H 1 8.016 . . . . . . . . 66 V HN . 50862 1 250 . 1 . 1 66 66 VAL C C 13 175.865 . . . . . . . . 66 V C . 50862 1 251 . 1 . 1 66 66 VAL CA C 13 62.771 . . . . . . . . 66 V CA . 50862 1 252 . 1 . 1 66 66 VAL CB C 13 32.677 . . . . . . . . 66 V CB . 50862 1 253 . 1 . 1 66 66 VAL N N 15 121.419 . . . . . . . . 66 V N . 50862 1 254 . 1 . 1 67 67 ALA H H 1 8.157 . . . . . . . . 67 A HN . 50862 1 255 . 1 . 1 67 67 ALA C C 13 177.639 . . . . . . . . 67 A C . 50862 1 256 . 1 . 1 67 67 ALA CA C 13 52.911 . . . . . . . . 67 A CA . 50862 1 257 . 1 . 1 67 67 ALA CB C 13 19.163 . . . . . . . . 67 A CB . 50862 1 258 . 1 . 1 67 67 ALA N N 15 126.325 . . . . . . . . 67 A N . 50862 1 259 . 1 . 1 68 68 LYS H H 1 7.999 . . . . . . . . 68 K HN . 50862 1 260 . 1 . 1 68 68 LYS C C 13 176.288 . . . . . . . . 68 K C . 50862 1 261 . 1 . 1 68 68 LYS CA C 13 56.505 . . . . . . . . 68 K CA . 50862 1 262 . 1 . 1 68 68 LYS CB C 13 33.053 . . . . . . . . 68 K CB . 50862 1 263 . 1 . 1 68 68 LYS N N 15 119.453 . . . . . . . . 68 K N . 50862 1 264 . 1 . 1 69 69 TYR H H 1 7.925 . . . . . . . . 69 Y HN . 50862 1 265 . 1 . 1 69 69 TYR C C 13 175.429 . . . . . . . . 69 Y C . 50862 1 266 . 1 . 1 69 69 TYR CA C 13 58.152 . . . . . . . . 69 Y CA . 50862 1 267 . 1 . 1 69 69 TYR CB C 13 38.809 . . . . . . . . 69 Y CB . 50862 1 268 . 1 . 1 69 69 TYR N N 15 120.307 . . . . . . . . 69 Y N . 50862 1 269 . 1 . 1 70 70 PHE H H 1 7.908 . . . . . . . . 70 F HN . 50862 1 270 . 1 . 1 70 70 PHE C C 13 175.352 . . . . . . . . 70 F C . 50862 1 271 . 1 . 1 70 70 PHE CA C 13 57.745 . . . . . . . . 70 F CA . 50862 1 272 . 1 . 1 70 70 PHE CB C 13 39.769 . . . . . . . . 70 F CB . 50862 1 273 . 1 . 1 70 70 PHE N N 15 120.595 . . . . . . . . 70 F N . 50862 1 274 . 1 . 1 71 71 GLU H H 1 8.186 . . . . . . . . 71 E HN . 50862 1 275 . 1 . 1 71 71 GLU C C 13 176.395 . . . . . . . . 71 E C . 50862 1 276 . 1 . 1 71 71 GLU CA C 13 56.769 . . . . . . . . 71 E CA . 50862 1 277 . 1 . 1 71 71 GLU CB C 13 30.528 . . . . . . . . 71 E CB . 50862 1 278 . 1 . 1 71 71 GLU N N 15 121.820 . . . . . . . . 71 E N . 50862 1 279 . 1 . 1 72 72 THR H H 1 8.048 . . . . . . . . 72 T HN . 50862 1 280 . 1 . 1 72 72 THR C C 13 174.236 . . . . . . . . 72 T C . 50862 1 281 . 1 . 1 72 72 THR CA C 13 62.060 . . . . . . . . 72 T CA . 50862 1 282 . 1 . 1 72 72 THR CB C 13 69.872 . . . . . . . . 72 T CB . 50862 1 283 . 1 . 1 72 72 THR N N 15 114.175 . . . . . . . . 72 T N . 50862 1 284 . 1 . 1 73 73 ASN H H 1 8.406 . . . . . . . . 73 N HN . 50862 1 285 . 1 . 1 73 73 ASN C C 13 174.986 . . . . . . . . 73 N C . 50862 1 286 . 1 . 1 73 73 ASN CA C 13 53.431 . . . . . . . . 73 N CA . 50862 1 287 . 1 . 1 73 73 ASN CB C 13 38.918 . . . . . . . . 73 N CB . 50862 1 288 . 1 . 1 73 73 ASN N N 15 121.041 . . . . . . . . 73 N N . 50862 1 289 . 1 . 1 74 74 VAL H H 1 7.973 . . . . . . . . 74 V HN . 50862 1 290 . 1 . 1 74 74 VAL C C 13 175.930 . . . . . . . . 74 V C . 50862 1 291 . 1 . 1 74 74 VAL CA C 13 62.520 . . . . . . . . 74 V CA . 50862 1 292 . 1 . 1 74 74 VAL CB C 13 32.753 . . . . . . . . 74 V CB . 50862 1 293 . 1 . 1 74 74 VAL N N 15 119.948 . . . . . . . . 74 V N . 50862 1 294 . 1 . 1 75 75 GLN H H 1 8.370 . . . . . . . . 75 Q HN . 50862 1 295 . 1 . 1 75 75 GLN C C 13 175.876 . . . . . . . . 75 Q C . 50862 1 296 . 1 . 1 75 75 GLN CA C 13 55.818 . . . . . . . . 75 Q CA . 50862 1 297 . 1 . 1 75 75 GLN CB C 13 29.418 . . . . . . . . 75 Q CB . 50862 1 298 . 1 . 1 75 75 GLN N N 15 123.870 . . . . . . . . 75 Q N . 50862 1 299 . 1 . 1 76 76 VAL H H 1 8.114 . . . . . . . . 76 V HN . 50862 1 300 . 1 . 1 76 76 VAL C C 13 176.556 . . . . . . . . 76 V C . 50862 1 301 . 1 . 1 76 76 VAL CA C 13 62.610 . . . . . . . . 76 V CA . 50862 1 302 . 1 . 1 76 76 VAL CB C 13 32.851 . . . . . . . . 76 V CB . 50862 1 303 . 1 . 1 76 76 VAL N N 15 121.169 . . . . . . . . 76 V N . 50862 1 304 . 1 . 1 77 77 GLY H H 1 8.345 . . . . . . . . 77 G HN . 50862 1 305 . 1 . 1 77 77 GLY C C 13 174.288 . . . . . . . . 77 G C . 50862 1 306 . 1 . 1 77 77 GLY CA C 13 45.403 . . . . . . . . 77 G CA . 50862 1 307 . 1 . 1 77 77 GLY N N 15 111.907 . . . . . . . . 77 G N . 50862 1 308 . 1 . 1 78 78 GLU H H 1 8.297 . . . . . . . . 78 E HN . 50862 1 309 . 1 . 1 78 78 GLU C C 13 176.568 . . . . . . . . 78 E C . 50862 1 310 . 1 . 1 78 78 GLU CA C 13 57.038 . . . . . . . . 78 E CA . 50862 1 311 . 1 . 1 78 78 GLU CB C 13 30.386 . . . . . . . . 78 E CB . 50862 1 312 . 1 . 1 78 78 GLU N N 15 120.771 . . . . . . . . 78 E N . 50862 1 313 . 1 . 1 79 79 ASN H H 1 8.474 . . . . . . . . 79 N HN . 50862 1 314 . 1 . 1 79 79 ASN C C 13 175.523 . . . . . . . . 79 N C . 50862 1 315 . 1 . 1 79 79 ASN CA C 13 53.700 . . . . . . . . 79 N CA . 50862 1 316 . 1 . 1 79 79 ASN CB C 13 38.619 . . . . . . . . 79 N CB . 50862 1 317 . 1 . 1 79 79 ASN N N 15 118.832 . . . . . . . . 79 N N . 50862 1 318 . 1 . 1 80 80 MET H H 1 8.221 . . . . . . . . 80 M HN . 50862 1 319 . 1 . 1 80 80 MET C C 13 176.539 . . . . . . . . 80 M C . 50862 1 320 . 1 . 1 80 80 MET CA C 13 56.067 . . . . . . . . 80 M CA . 50862 1 321 . 1 . 1 80 80 MET CB C 13 32.667 . . . . . . . . 80 M CB . 50862 1 322 . 1 . 1 80 80 MET N N 15 120.174 . . . . . . . . 80 M N . 50862 1 323 . 1 . 1 81 81 GLN H H 1 8.255 . . . . . . . . 81 Q HN . 50862 1 324 . 1 . 1 81 81 GLN C C 13 176.213 . . . . . . . . 81 Q C . 50862 1 325 . 1 . 1 81 81 GLN CA C 13 53.334 . . . . . . . . 81 Q CA . 50862 1 326 . 1 . 1 81 81 GLN CB C 13 29.172 . . . . . . . . 81 Q CB . 50862 1 327 . 1 . 1 81 81 GLN N N 15 120.532 . . . . . . . . 81 Q N . 50862 1 328 . 1 . 1 82 82 LYS H H 1 8.164 . . . . . . . . 82 K HN . 50862 1 329 . 1 . 1 82 82 LYS C C 13 176.628 . . . . . . . . 82 K C . 50862 1 330 . 1 . 1 82 82 LYS CA C 13 56.501 . . . . . . . . 82 K CA . 50862 1 331 . 1 . 1 82 82 LYS CB C 13 32.900 . . . . . . . . 82 K CB . 50862 1 332 . 1 . 1 82 82 LYS N N 15 121.507 . . . . . . . . 82 K N . 50862 1 333 . 1 . 1 83 83 MET H H 1 8.236 . . . . . . . . 83 M HN . 50862 1 334 . 1 . 1 83 83 MET C C 13 176.786 . . . . . . . . 83 M C . 50862 1 335 . 1 . 1 83 83 MET CA C 13 55.808 . . . . . . . . 83 M CA . 50862 1 336 . 1 . 1 83 83 MET CB C 13 32.866 . . . . . . . . 83 M CB . 50862 1 337 . 1 . 1 83 83 MET N N 15 120.671 . . . . . . . . 83 M N . 50862 1 338 . 1 . 1 84 84 GLY H H 1 8.343 . . . . . . . . 84 G HN . 50862 1 339 . 1 . 1 84 84 GLY C C 13 174.129 . . . . . . . . 84 G C . 50862 1 340 . 1 . 1 84 84 GLY CA C 13 45.511 . . . . . . . . 84 G CA . 50862 1 341 . 1 . 1 84 84 GLY N N 15 109.717 . . . . . . . . 84 G N . 50862 1 342 . 1 . 1 85 85 GLN H H 1 8.158 . . . . . . . . 85 Q HN . 50862 1 343 . 1 . 1 85 85 GLN C C 13 175.998 . . . . . . . . 85 Q C . 50862 1 344 . 1 . 1 85 85 GLN CA C 13 55.981 . . . . . . . . 85 Q CA . 50862 1 345 . 1 . 1 85 85 GLN CB C 13 29.702 . . . . . . . . 85 Q CB . 50862 1 346 . 1 . 1 85 85 GLN N N 15 119.578 . . . . . . . . 85 Q N . 50862 1 347 . 1 . 1 86 86 SER H H 1 8.256 . . . . . . . . 86 S HN . 50862 1 348 . 1 . 1 86 86 SER C C 13 174.175 . . . . . . . . 86 S C . 50862 1 349 . 1 . 1 86 86 SER CA C 13 58.411 . . . . . . . . 86 S CA . 50862 1 350 . 1 . 1 86 86 SER CB C 13 63.875 . . . . . . . . 86 S CB . 50862 1 351 . 1 . 1 86 86 SER N N 15 116.464 . . . . . . . . 86 S N . 50862 1 352 . 1 . 1 87 87 PHE H H 1 8.174 . . . . . . . . 87 F HN . 50862 1 353 . 1 . 1 87 87 PHE C C 13 175.272 . . . . . . . . 87 F C . 50862 1 354 . 1 . 1 87 87 PHE CA C 13 57.985 . . . . . . . . 87 F CA . 50862 1 355 . 1 . 1 87 87 PHE CB C 13 39.681 . . . . . . . . 87 F CB . 50862 1 356 . 1 . 1 87 87 PHE N N 15 121.906 . . . . . . . . 87 F N . 50862 1 357 . 1 . 1 88 88 ASN H H 1 8.236 . . . . . . . . 88 N HN . 50862 1 358 . 1 . 1 88 88 ASN C C 13 174.704 . . . . . . . . 88 N C . 50862 1 359 . 1 . 1 88 88 ASN CA C 13 53.004 . . . . . . . . 88 N CA . 50862 1 360 . 1 . 1 88 88 ASN CB C 13 39.088 . . . . . . . . 88 N CB . 50862 1 361 . 1 . 1 88 88 ASN N N 15 120.622 . . . . . . . . 88 N N . 50862 1 362 . 1 . 1 89 89 ALA H H 1 8.145 . . . . . . . . 89 A HN . 50862 1 363 . 1 . 1 89 89 ALA C C 13 177.330 . . . . . . . . 89 A C . 50862 1 364 . 1 . 1 89 89 ALA CA C 13 52.802 . . . . . . . . 89 A CA . 50862 1 365 . 1 . 1 89 89 ALA CB C 13 19.204 . . . . . . . . 89 A CB . 50862 1 366 . 1 . 1 89 89 ALA N N 15 124.852 . . . . . . . . 89 A N . 50862 1 367 . 1 . 1 90 90 ALA H H 1 8.112 . . . . . . . . 90 A HN . 50862 1 368 . 1 . 1 90 90 ALA C C 13 178.115 . . . . . . . . 90 A C . 50862 1 369 . 1 . 1 90 90 ALA CA C 13 52.649 . . . . . . . . 90 A CA . 50862 1 370 . 1 . 1 90 90 ALA CB C 13 19.128 . . . . . . . . 90 A CB . 50862 1 371 . 1 . 1 90 90 ALA N N 15 122.180 . . . . . . . . 90 A N . 50862 1 372 . 1 . 1 91 91 GLY H H 1 8.128 . . . . . . . . 91 G HN . 50862 1 373 . 1 . 1 91 91 GLY C C 13 178.115 . . . . . . . . 91 G C . 50862 1 374 . 1 . 1 91 91 GLY CA C 13 45.369 . . . . . . . . 91 G CA . 50862 1 375 . 1 . 1 91 91 GLY N N 15 107.678 . . . . . . . . 91 G N . 50862 1 376 . 1 . 1 92 92 LYS H H 1 7.859 . . . . . . . . 92 K HN . 50862 1 377 . 1 . 1 92 92 LYS C C 13 175.102 . . . . . . . . 92 K C . 50862 1 378 . 1 . 1 92 92 LYS CA C 13 56.064 . . . . . . . . 92 K CA . 50862 1 379 . 1 . 1 92 92 LYS CB C 13 33.153 . . . . . . . . 92 K CB . 50862 1 380 . 1 . 1 92 92 LYS N N 15 120.684 . . . . . . . . 92 K N . 50862 1 381 . 1 . 1 93 93 PHE H H 1 7.706 . . . . . . . . 93 F HN . 50862 1 382 . 1 . 1 93 93 PHE C C 13 180.223 . . . . . . . . 93 F C . 50862 1 383 . 1 . 1 93 93 PHE CB C 13 40.446 . . . . . . . . 93 F CB . 50862 1 384 . 1 . 1 93 93 PHE N N 15 126.046 . . . . . . . . 93 F N . 50862 1 stop_ save_