################################### # 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 16659 _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' . . . 16659 1 2 '3D CBCA(CO)NH' . . . 16659 1 3 '3D HNCACB' . . . 16659 1 4 '3D C(CO)NH' . . . 16659 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 3 $NMRView . . 16659 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.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 MET H H 1 8.527 0.03 . 1 . . . . 1 M H . 16659 1 2 . 1 1 3 3 MET CA C 13 54.970 0.4 . 1 . . . . 1 M CA . 16659 1 3 . 1 1 3 3 MET CB C 13 32.289 0.4 . 1 . . . . 1 M CB . 16659 1 4 . 1 1 3 3 MET N N 15 122.280 0.4 . 1 . . . . 1 M N . 16659 1 5 . 1 1 4 4 THR H H 1 8.145 0.03 . 1 . . . . 2 T HN . 16659 1 6 . 1 1 4 4 THR CA C 13 59.391 0.4 . 1 . . . . 2 T CA . 16659 1 7 . 1 1 4 4 THR CB C 13 69.167 0.4 . 1 . . . . 2 T CB . 16659 1 8 . 1 1 4 4 THR N N 15 118.662 0.4 . 1 . . . . 2 T N . 16659 1 9 . 1 1 5 5 PRO CA C 13 62.617 0.4 . 1 . . . . 3 P CA . 16659 1 10 . 1 1 5 5 PRO CB C 13 31.889 0.4 . 1 . . . . 3 P CB . 16659 1 11 . 1 1 6 6 SER H H 1 8.381 0.03 . 1 . . . . 4 S HN . 16659 1 12 . 1 1 6 6 SER CA C 13 58.046 0.4 . 1 . . . . 4 S CA . 16659 1 13 . 1 1 6 6 SER CB C 13 63.434 0.4 . 1 . . . . 4 S CB . 16659 1 14 . 1 1 6 6 SER N N 15 117.473 0.4 . 1 . . . . 4 S N . 16659 1 15 . 1 1 7 7 TPO H H 1 9.035 0.03 . 1 . . . . 5 T HN . 16659 1 16 . 1 1 7 7 TPO CA C 13 60.188 0.4 . 1 . . . . 5 T CA . 16659 1 17 . 1 1 7 7 TPO CB C 13 71.974 0.4 . 1 . . . . 5 T CB . 16659 1 18 . 1 1 7 7 TPO N N 15 122.754 0.4 . 1 . . . . 5 T N . 16659 1 19 . 1 1 9 9 PRO CA C 13 62.616 0.4 . 1 . . . . 7 P CA . 16659 1 20 . 1 1 9 9 PRO CB C 13 31.699 0.4 . 1 . . . . 7 P CB . 16659 1 21 . 1 1 10 10 ARG H H 1 8.418 0.03 . 1 . . . . 8 R HN . 16659 1 22 . 1 1 10 10 ARG CA C 13 55.679 0.4 . 1 . . . . 8 R CA . 16659 1 23 . 1 1 10 10 ARG CB C 13 30.365 0.4 . 1 . . . . 8 R CB . 16659 1 24 . 1 1 10 10 ARG N N 15 121.415 0.4 . 1 . . . . 8 R N . 16659 1 25 . 1 1 11 11 SER H H 1 8.269 0.03 . 1 . . . . 9 S HN . 16659 1 26 . 1 1 11 11 SER CA C 13 57.797 0.4 . 1 . . . . 9 S CA . 16659 1 27 . 1 1 11 11 SER CB C 13 63.286 0.4 . 1 . . . . 9 S CB . 16659 1 28 . 1 1 11 11 SER N N 15 116.950 0.4 . 1 . . . . 9 S N . 16659 1 29 . 1 1 12 12 ARG H H 1 8.383 0.03 . 1 . . . . 10 R HN . 16659 1 30 . 1 1 12 12 ARG CA C 13 55.269 0.4 . 1 . . . . 10 R CA . 16659 1 31 . 1 1 12 12 ARG CB C 13 31.975 0.4 . 1 . . . . 10 R CB . 16659 1 32 . 1 1 12 12 ARG N N 15 123.367 0.4 . 1 . . . . 10 R N . 16659 1 33 . 1 1 13 13 GLY H H 1 8.331 0.03 . 1 . . . . 11 G HN . 16659 1 34 . 1 1 13 13 GLY CA C 13 44.818 0.4 . 1 . . . . 11 G CA . 16659 1 35 . 1 1 13 13 GLY N N 15 109.622 0.4 . 1 . . . . 11 G N . 16659 1 36 . 1 1 14 14 THR H H 1 8.012 0.03 . 1 . . . . 12 T HN . 16659 1 37 . 1 1 14 14 THR CA C 13 61.796 0.4 . 1 . . . . 12 T CA . 16659 1 38 . 1 1 14 14 THR CB C 13 69.272 0.4 . 1 . . . . 12 T CB . 16659 1 39 . 1 1 14 14 THR N N 15 114.186 0.4 . 1 . . . . 12 T N . 16659 1 40 . 1 1 15 15 ARG H H 1 8.253 0.03 . 1 . . . . 13 R HN . 16659 1 41 . 1 1 15 15 ARG CA C 13 55.891 0.4 . 1 . . . . 13 R CA . 16659 1 42 . 1 1 15 15 ARG CB C 13 30.222 0.4 . 1 . . . . 13 R CB . 16659 1 43 . 1 1 15 15 ARG N N 15 123.589 0.4 . 1 . . . . 13 R N . 16659 1 44 . 1 1 16 16 TYR H H 1 8.096 0.03 . 1 . . . . 14 Y HN . 16659 1 45 . 1 1 16 16 TYR CA C 13 57.469 0.4 . 1 . . . . 14 Y CA . 16659 1 46 . 1 1 16 16 TYR CB C 13 38.295 0.4 . 1 . . . . 14 Y CB . 16659 1 47 . 1 1 16 16 TYR N N 15 121.608 0.4 . 1 . . . . 14 Y N . 16659 1 48 . 1 1 17 17 LEU H H 1 7.909 0.03 . 1 . . . . 15 L HN . 16659 1 49 . 1 1 17 17 LEU CA C 13 54.165 0.4 . 1 . . . . 15 L CA . 16659 1 50 . 1 1 17 17 LEU CB C 13 42.183 0.4 . 1 . . . . 15 L CB . 16659 1 51 . 1 1 17 17 LEU N N 15 124.969 0.4 . 1 . . . . 15 L N . 16659 1 52 . 1 1 18 18 ALA H H 1 8.069 0.03 . 1 . . . . 16 A HN . 16659 1 53 . 1 1 18 18 ALA CA C 13 51.845 0.4 . 1 . . . . 16 A CA . 16659 1 54 . 1 1 18 18 ALA CB C 13 18.763 0.4 . 1 . . . . 16 A CB . 16659 1 55 . 1 1 18 18 ALA N N 15 125.303 0.4 . 1 . . . . 16 A N . 16659 1 56 . 1 1 19 19 GLN H H 1 8.222 0.03 . 1 . . . . 17 Q HN . 16659 1 57 . 1 1 19 19 GLN CA C 13 53.051 0.4 . 1 . . . . 17 Q CA . 16659 1 58 . 1 1 19 19 GLN CB C 13 28.593 0.4 . 1 . . . . 17 Q CB . 16659 1 59 . 1 1 19 19 GLN N N 15 120.706 0.4 . 1 . . . . 17 Q N . 16659 1 60 . 1 1 20 20 PRO CA C 13 62.737 0.4 . 1 . . . . 18 P CA . 16659 1 61 . 1 1 20 20 PRO CB C 13 31.747 0.4 . 1 . . . . 18 P CB . 16659 1 62 . 1 1 21 21 SER H H 1 8.408 0.03 . 1 . . . . 19 S HN . 16659 1 63 . 1 1 21 21 SER CA C 13 58.039 0.4 . 1 . . . . 19 S CA . 16659 1 64 . 1 1 21 21 SER CB C 13 63.425 0.4 . 1 . . . . 19 S CB . 16659 1 65 . 1 1 21 21 SER N N 15 116.468 0.4 . 1 . . . . 19 S N . 16659 1 66 . 1 1 22 22 GLY H H 1 8.351 0.03 . 1 . . . . 20 G HN . 16659 1 67 . 1 1 22 22 GLY CA C 13 44.896 0.4 . 1 . . . . 20 G CA . 16659 1 68 . 1 1 22 22 GLY N N 15 110.736 0.4 . 1 . . . . 20 G N . 16659 1 69 . 1 1 23 23 ASN H H 1 8.271 0.03 . 1 . . . . 21 N HN . 16659 1 70 . 1 1 23 23 ASN CA C 13 52.802 0.4 . 1 . . . . 21 N CA . 16659 1 71 . 1 1 23 23 ASN CB C 13 38.499 0.4 . 1 . . . . 21 N CB . 16659 1 72 . 1 1 23 23 ASN N N 15 118.906 0.4 . 1 . . . . 21 N N . 16659 1 73 . 1 1 24 24 THR H H 1 8.161 0.03 . 1 . . . . 22 T HN . 16659 1 74 . 1 1 24 24 THR CA C 13 61.478 0.4 . 1 . . . . 22 T CA . 16659 1 75 . 1 1 24 24 THR CB C 13 69.214 0.4 . 1 . . . . 22 T CB . 16659 1 76 . 1 1 24 24 THR N N 15 114.587 0.4 . 1 . . . . 22 T N . 16659 1 77 . 1 1 25 25 SER H H 1 8.305 0.03 . 1 . . . . 23 S HN . 16659 1 78 . 1 1 25 25 SER CA C 13 58.213 0.4 . 1 . . . . 23 S CA . 16659 1 79 . 1 1 25 25 SER CB C 13 63.189 0.4 . 1 . . . . 23 S CB . 16659 1 80 . 1 1 25 25 SER N N 15 118.298 0.4 . 1 . . . . 23 S N . 16659 1 81 . 1 1 26 26 SER H H 1 8.333 0.03 . 1 . . . . 24 S HN . 16659 1 82 . 1 1 26 26 SER CA C 13 58.329 0.4 . 1 . . . . 24 S CA . 16659 1 83 . 1 1 26 26 SER CB C 13 63.157 0.4 . 1 . . . . 24 S CB . 16659 1 84 . 1 1 26 26 SER N N 15 118.059 0.4 . 1 . . . . 24 S N . 16659 1 85 . 1 1 27 27 SER H H 1 8.226 0.03 . 1 . . . . 25 S HN . 16659 1 86 . 1 1 27 27 SER CA C 13 58.329 0.4 . 1 . . . . 25 S CA . 16659 1 87 . 1 1 27 27 SER CB C 13 63.157 0.4 . 1 . . . . 25 S CB . 16659 1 88 . 1 1 27 27 SER N N 15 118.143 0.4 . 1 . . . . 25 S N . 16659 1 89 . 1 1 28 28 ALA H H 1 8.125 0.03 . 1 . . . . 26 A HN . 16659 1 90 . 1 1 28 28 ALA CA C 13 52.572 0.4 . 1 . . . . 26 A CA . 16659 1 91 . 1 1 28 28 ALA CB C 13 18.640 0.4 . 1 . . . . 26 A CB . 16659 1 92 . 1 1 28 28 ALA N N 15 125.822 0.4 . 1 . . . . 26 A N . 16659 1 93 . 1 1 29 29 LEU H H 1 7.934 0.03 . 1 . . . . 27 L HN . 16659 1 94 . 1 1 29 29 LEU CA C 13 54.959 0.4 . 1 . . . . 27 L CA . 16659 1 95 . 1 1 29 29 LEU CB C 13 41.759 0.4 . 1 . . . . 27 L CB . 16659 1 96 . 1 1 29 29 LEU N N 15 120.252 0.4 . 1 . . . . 27 L N . 16659 1 97 . 1 1 30 30 MET H H 1 8.090 0.03 . 1 . . . . 28 M HN . 16659 1 98 . 1 1 30 30 MET CA C 13 54.995 0.4 . 1 . . . . 28 M CA . 16659 1 99 . 1 1 30 30 MET CB C 13 32.208 0.4 . 1 . . . . 28 M CB . 16659 1 100 . 1 1 30 30 MET N N 15 120.520 0.4 . 1 . . . . 28 M N . 16659 1 101 . 1 1 31 31 GLN H H 1 8.227 0.03 . 1 . . . . 29 Q HN . 16659 1 102 . 1 1 31 31 GLN CA C 13 55.720 0.4 . 1 . . . . 29 Q CA . 16659 1 103 . 1 1 31 31 GLN CB C 13 28.976 0.4 . 1 . . . . 29 Q CB . 16659 1 104 . 1 1 31 31 GLN N N 15 121.384 0.4 . 1 . . . . 29 Q N . 16659 1 105 . 1 1 32 32 GLY H H 1 8.389 0.03 . 1 . . . . 30 G HN . 16659 1 106 . 1 1 32 32 GLY CA C 13 44.859 0.4 . 1 . . . . 30 G CA . 16659 1 107 . 1 1 32 32 GLY N N 15 110.453 0.4 . 1 . . . . 30 G N . 16659 1 108 . 1 1 33 33 GLN H H 1 8.096 0.03 . 1 . . . . 31 Q HN . 16659 1 109 . 1 1 33 33 GLN CA C 13 55.426 0.4 . 1 . . . . 31 Q CA . 16659 1 110 . 1 1 33 33 GLN CB C 13 29.358 0.4 . 1 . . . . 31 Q CB . 16659 1 111 . 1 1 33 33 GLN N N 15 119.769 0.4 . 1 . . . . 31 Q N . 16659 1 112 . 1 1 34 34 LYS H H 1 8.284 0.03 . 1 . . . . 32 K HN . 16659 1 113 . 1 1 34 34 LYS CA C 13 55.502 0.4 . 1 . . . . 32 K CA . 16659 1 114 . 1 1 34 34 LYS CB C 13 32.891 0.4 . 1 . . . . 32 K CB . 16659 1 115 . 1 1 34 34 LYS N N 15 123.661 0.4 . 1 . . . . 32 K N . 16659 1 116 . 1 1 35 35 TPO H H 1 9.384 0.03 . 1 . . . . 33 T HN . 16659 1 117 . 1 1 35 35 TPO CA C 13 60.881 0.4 . 1 . . . . 33 T CA . 16659 1 118 . 1 1 35 35 TPO CB C 13 71.752 0.4 . 1 . . . . 33 T CB . 16659 1 119 . 1 1 35 35 TPO N N 15 124.407 0.4 . 1 . . . . 33 T N . 16659 1 120 . 1 1 36 36 PRO CA C 13 62.714 0.4 . 1 . . . . 34 P CA . 16659 1 121 . 1 1 36 36 PRO CB C 13 31.868 0.4 . 1 . . . . 34 P CB . 16659 1 122 . 1 1 37 37 GLN H H 1 8.453 0.03 . 1 . . . . 35 Q HN . 16659 1 123 . 1 1 37 37 GLN CA C 13 55.103 0.4 . 1 . . . . 35 Q CA . 16659 1 124 . 1 1 37 37 GLN CB C 13 29.259 0.4 . 1 . . . . 35 Q CB . 16659 1 125 . 1 1 37 37 GLN N N 15 121.722 0.4 . 1 . . . . 35 Q N . 16659 1 126 . 1 1 38 38 LYS H H 1 8.434 0.03 . 1 . . . . 36 K HN . 16659 1 127 . 1 1 38 38 LYS CA C 13 53.918 0.4 . 1 . . . . 36 K CA . 16659 1 128 . 1 1 38 38 LYS CB C 13 31.942 0.4 . 1 . . . . 36 K CB . 16659 1 129 . 1 1 38 38 LYS N N 15 124.997 0.4 . 1 . . . . 36 K N . 16659 1 130 . 1 1 39 39 PRO CA C 13 62.593 0.4 . 1 . . . . 37 P CA . 16659 1 131 . 1 1 39 39 PRO CB C 13 31.781 0.4 . 1 . . . . 37 P CB . 16659 1 132 . 1 1 40 40 SER H H 1 8.384 0.03 . 1 . . . . 38 S HN . 16659 1 133 . 1 1 40 40 SER CA C 13 58.013 0.4 . 1 . . . . 38 S CA . 16659 1 134 . 1 1 40 40 SER CB C 13 63.212 0.4 . 1 . . . . 38 S CB . 16659 1 135 . 1 1 40 40 SER N N 15 116.450 0.4 . 1 . . . . 38 S N . 16659 1 136 . 1 1 41 41 GLN H H 1 8.365 0.03 . 1 . . . . 39 Q HN . 16659 1 137 . 1 1 41 41 GLN CA C 13 55.321 0.4 . 1 . . . . 39 Q CA . 16659 1 138 . 1 1 41 41 GLN CB C 13 29.288 0.4 . 1 . . . . 39 Q CB . 16659 1 139 . 1 1 41 41 GLN N N 15 122.162 0.4 . 1 . . . . 39 Q N . 16659 1 140 . 1 1 42 42 ASN H H 1 8.362 0.03 . 1 . . . . 40 N HN . 16659 1 141 . 1 1 42 42 ASN CA C 13 52.798 0.4 . 1 . . . . 40 N CA . 16659 1 142 . 1 1 42 42 ASN CB C 13 38.295 0.4 . 1 . . . . 40 N CB . 16659 1 143 . 1 1 42 42 ASN N N 15 119.844 0.4 . 1 . . . . 40 N N . 16659 1 144 . 1 1 43 43 LEU H H 1 8.168 0.03 . 1 . . . . 41 L HN . 16659 1 145 . 1 1 43 43 LEU CA C 13 54.651 0.4 . 1 . . . . 41 L CA . 16659 1 146 . 1 1 43 43 LEU CB C 13 41.803 0.4 . 1 . . . . 41 L CB . 16659 1 147 . 1 1 43 43 LEU N N 15 122.868 0.4 . 1 . . . . 41 L N . 16659 1 148 . 1 1 44 44 VAL H H 1 8.048 0.03 . 1 . . . . 42 V HN . 16659 1 149 . 1 1 44 44 VAL CA C 13 59.447 0.4 . 1 . . . . 42 V CA . 16659 1 150 . 1 1 44 44 VAL CB C 13 32.206 0.4 . 1 . . . . 42 V CB . 16659 1 151 . 1 1 44 44 VAL N N 15 123.492 0.4 . 1 . . . . 42 V N . 16659 1 152 . 1 1 45 45 PRO CA C 13 62.541 0.4 . 1 . . . . 43 P CA . 16659 1 153 . 1 1 45 45 PRO CB C 13 31.867 0.4 . 1 . . . . 43 P CB . 16659 1 154 . 1 1 46 46 VAL H H 1 8.158 0.03 . 1 . . . . 44 V HN . 16659 1 155 . 1 1 46 46 VAL CA C 13 61.403 0.4 . 1 . . . . 44 V CA . 16659 1 156 . 1 1 46 46 VAL CB C 13 32.673 0.4 . 1 . . . . 44 V CB . 16659 1 157 . 1 1 46 46 VAL N N 15 121.257 0.4 . 1 . . . . 44 V N . 16659 1 158 . 1 1 47 47 TPO H H 1 8.978 0.03 . 1 . . . . 45 T HN . 16659 1 159 . 1 1 47 47 TPO CA C 13 59.907 0.4 . 1 . . . . 45 T CA . 16659 1 160 . 1 1 47 47 TPO CB C 13 71.186 0.4 . 1 . . . . 45 T CB . 16659 1 161 . 1 1 47 47 TPO N N 15 124.126 0.4 . 1 . . . . 45 T N . 16659 1 162 . 1 1 48 48 PRO CA C 13 63.380 0.4 . 1 . . . . 46 P CA . 16659 1 163 . 1 1 48 48 PRO CB C 13 31.944 0.4 . 1 . . . . 46 P CB . 16659 1 164 . 1 1 49 49 SER H H 1 8.730 0.03 . 1 . . . . 47 S HN . 16659 1 165 . 1 1 49 49 SER CA C 13 59.076 0.4 . 1 . . . . 47 S CA . 16659 1 166 . 1 1 49 49 SER CB C 13 62.649 0.4 . 1 . . . . 47 S CB . 16659 1 167 . 1 1 49 49 SER N N 15 117.328 0.4 . 1 . . . . 47 S N . 16659 1 168 . 1 1 50 50 THR H H 1 8.076 0.03 . 1 . . . . 48 T HN . 16659 1 169 . 1 1 50 50 THR CA C 13 61.956 0.4 . 1 . . . . 48 T CA . 16659 1 170 . 1 1 50 50 THR CB C 13 69.069 0.4 . 1 . . . . 48 T CB . 16659 1 171 . 1 1 50 50 THR N N 15 115.713 0.4 . 1 . . . . 48 T N . 16659 1 172 . 1 1 51 51 THR H H 1 7.957 0.03 . 1 . . . . 49 T HN . 16659 1 173 . 1 1 51 51 THR CA C 13 61.971 0.4 . 1 . . . . 49 T CA . 16659 1 174 . 1 1 51 51 THR CB C 13 69.106 0.4 . 1 . . . . 49 T CB . 16659 1 175 . 1 1 51 51 THR N N 15 116.663 0.4 . 1 . . . . 49 T N . 16659 1 176 . 1 1 52 52 LYS H H 1 8.172 0.03 . 1 . . . . 50 K HN . 16659 1 177 . 1 1 52 52 LYS CA C 13 56.027 0.4 . 1 . . . . 50 K CA . 16659 1 178 . 1 1 52 52 LYS CB C 13 32.564 0.4 . 1 . . . . 50 K CB . 16659 1 179 . 1 1 52 52 LYS N N 15 124.007 0.4 . 1 . . . . 50 K N . 16659 1 180 . 1 1 53 53 SER H H 1 8.093 0.03 . 1 . . . . 51 S HN . 16659 1 181 . 1 1 53 53 SER CA C 13 57.838 0.4 . 1 . . . . 51 S CA . 16659 1 182 . 1 1 53 53 SER CB C 13 63.355 0.4 . 1 . . . . 51 S CB . 16659 1 183 . 1 1 53 53 SER N N 15 116.730 0.4 . 1 . . . . 51 S N . 16659 1 184 . 1 1 54 54 PHE H H 1 8.167 0.03 . 1 . . . . 52 F HN . 16659 1 185 . 1 1 54 54 PHE CA C 13 57.376 0.4 . 1 . . . . 52 F CA . 16659 1 186 . 1 1 54 54 PHE CB C 13 39.103 0.4 . 1 . . . . 52 F CB . 16659 1 187 . 1 1 54 54 PHE N N 15 122.572 0.4 . 1 . . . . 52 F N . 16659 1 188 . 1 1 55 55 LYS H H 1 8.081 0.03 . 1 . . . . 53 K HN . 16659 1 189 . 1 1 55 55 LYS CA C 13 55.870 0.4 . 1 . . . . 53 K CA . 16659 1 190 . 1 1 55 55 LYS CB C 13 32.748 0.4 . 1 . . . . 53 K CB . 16659 1 191 . 1 1 55 55 LYS N N 15 122.908 0.4 . 1 . . . . 53 K N . 16659 1 192 . 1 1 56 56 ASN H H 1 8.185 0.03 . 1 . . . . 54 N HN . 16659 1 193 . 1 1 56 56 ASN CA C 13 52.580 0.4 . 1 . . . . 54 N CA . 16659 1 194 . 1 1 56 56 ASN CB C 13 38.563 0.4 . 1 . . . . 54 N CB . 16659 1 195 . 1 1 56 56 ASN N N 15 119.451 0.4 . 1 . . . . 54 N N . 16659 1 196 . 1 1 57 57 ALA H H 1 8.067 0.03 . 1 . . . . 55 A HN . 16659 1 197 . 1 1 57 57 ALA CA C 13 50.295 0.4 . 1 . . . . 55 A CA . 16659 1 198 . 1 1 57 57 ALA CB C 13 17.747 0.4 . 1 . . . . 55 A CB . 16659 1 199 . 1 1 57 57 ALA N N 15 125.639 0.4 . 1 . . . . 55 A N . 16659 1 200 . 1 1 58 58 PRO CA C 13 62.435 0.4 . 1 . . . . 56 P CA . 16659 1 201 . 1 1 58 58 PRO CB C 13 31.695 0.4 . 1 . . . . 56 P CB . 16659 1 202 . 1 1 59 59 LEU H H 1 8.241 0.03 . 1 . . . . 57 L HN . 16659 1 203 . 1 1 59 59 LEU CA C 13 54.749 0.4 . 1 . . . . 57 L CA . 16659 1 204 . 1 1 59 59 LEU CB C 13 41.952 0.4 . 1 . . . . 57 L CB . 16659 1 205 . 1 1 59 59 LEU N N 15 122.557 0.4 . 1 . . . . 57 L N . 16659 1 206 . 1 1 60 60 LEU H H 1 8.122 0.03 . 1 . . . . 58 L HN . 16659 1 207 . 1 1 60 60 LEU CA C 13 54.091 0.4 . 1 . . . . 58 L CA . 16659 1 208 . 1 1 60 60 LEU CB C 13 42.003 0.4 . 1 . . . . 58 L CB . 16659 1 209 . 1 1 60 60 LEU N N 15 123.839 0.4 . 1 . . . . 58 L N . 16659 1 210 . 1 1 61 61 ALA H H 1 8.137 0.03 . 1 . . . . 59 A HN . 16659 1 211 . 1 1 61 61 ALA CA C 13 49.857 0.4 . 1 . . . . 59 A CA . 16659 1 212 . 1 1 61 61 ALA CB C 13 17.819 0.4 . 1 . . . . 59 A CB . 16659 1 213 . 1 1 61 61 ALA N N 15 126.693 0.4 . 1 . . . . 59 A N . 16659 1 214 . 1 1 63 63 PRO CA C 13 62.592 0.4 . 1 . . . . 61 P CA . 16659 1 215 . 1 1 63 63 PRO CB C 13 31.650 0.4 . 1 . . . . 61 P CB . 16659 1 216 . 1 1 64 64 ASN H H 1 8.445 0.03 . 1 . . . . 62 N HN . 16659 1 217 . 1 1 64 64 ASN CA C 13 52.827 0.4 . 1 . . . . 62 N CA . 16659 1 218 . 1 1 64 64 ASN CB C 13 38.345 0.4 . 1 . . . . 62 N CB . 16659 1 219 . 1 1 64 64 ASN N N 15 118.672 0.4 . 1 . . . . 62 N N . 16659 1 220 . 1 1 65 65 SER H H 1 8.244 0.03 . 1 . . . . 63 S HN . 16659 1 221 . 1 1 65 65 SER CA C 13 58.221 0.4 . 1 . . . . 63 S CA . 16659 1 222 . 1 1 65 65 SER CB C 13 63.292 0.4 . 1 . . . . 63 S CB . 16659 1 223 . 1 1 65 65 SER N N 15 116.505 0.4 . 1 . . . . 63 S N . 16659 1 224 . 1 1 66 66 ASN H H 1 8.426 0.03 . 1 . . . . 64 N HN . 16659 1 225 . 1 1 66 66 ASN CA C 13 52.934 0.4 . 1 . . . . 64 N CA . 16659 1 226 . 1 1 66 66 ASN CB C 13 38.141 0.4 . 1 . . . . 64 N CB . 16659 1 227 . 1 1 66 66 ASN N N 15 120.517 0.4 . 1 . . . . 64 N N . 16659 1 228 . 1 1 67 67 MET H H 1 8.182 0.03 . 1 . . . . 65 M HN . 16659 1 229 . 1 1 67 67 MET CA C 13 55.269 0.4 . 1 . . . . 65 M CA . 16659 1 230 . 1 1 67 67 MET CB C 13 31.975 0.4 . 1 . . . . 65 M CB . 16659 1 231 . 1 1 67 67 MET N N 15 120.238 0.4 . 1 . . . . 65 M N . 16659 1 232 . 1 1 68 68 GLY H H 1 8.347 0.03 . 1 . . . . 66 G HN . 16659 1 233 . 1 1 68 68 GLY CA C 13 44.970 0.4 . 1 . . . . 66 G CA . 16659 1 234 . 1 1 68 68 GLY N N 15 109.797 0.4 . 1 . . . . 66 G N . 16659 1 235 . 1 1 69 69 MET H H 1 8.036 0.03 . 1 . . . . 67 M HN . 16659 1 236 . 1 1 69 69 MET CA C 13 54.938 0.4 . 1 . . . . 67 M CA . 16659 1 237 . 1 1 69 69 MET CB C 13 32.608 0.4 . 1 . . . . 67 M CB . 16659 1 238 . 1 1 69 69 MET N N 15 119.420 0.4 . 1 . . . . 67 M N . 16659 1 239 . 1 1 70 70 THR H H 1 8.111 0.03 . 1 . . . . 68 T HN . 16659 1 240 . 1 1 70 70 THR CA C 13 61.329 0.4 . 1 . . . . 68 T CA . 16659 1 241 . 1 1 70 70 THR CB C 13 69.477 0.4 . 1 . . . . 68 T CB . 16659 1 242 . 1 1 70 70 THR N N 15 115.477 0.4 . 1 . . . . 68 T N . 16659 1 243 . 1 1 71 71 SEP H H 1 8.704 0.03 . 1 . . . . 69 S HN . 16659 1 244 . 1 1 71 71 SEP CA C 13 55.887 0.4 . 1 . . . . 69 S CA . 16659 1 245 . 1 1 71 71 SEP CB C 13 64.165 0.4 . 1 . . . . 69 S CB . 16659 1 246 . 1 1 71 71 SEP N N 15 121.206 0.4 . 1 . . . . 69 S N . 16659 1 247 . 1 1 72 72 PRO CA C 13 62.847 0.4 . 1 . . . . 70 P CA . 16659 1 248 . 1 1 72 72 PRO CB C 13 31.704 0.4 . 1 . . . . 70 P CB . 16659 1 249 . 1 1 73 73 PHE H H 1 8.388 0.03 . 1 . . . . 71 F HN . 16659 1 250 . 1 1 73 73 PHE CA C 13 57.436 0.4 . 1 . . . . 71 F CA . 16659 1 251 . 1 1 73 73 PHE CB C 13 38.686 0.4 . 1 . . . . 71 F CB . 16659 1 252 . 1 1 73 73 PHE N N 15 121.338 0.4 . 1 . . . . 71 F N . 16659 1 253 . 1 1 74 74 ASN H H 1 8.224 0.03 . 1 . . . . 72 N HN . 16659 1 254 . 1 1 74 74 ASN CA C 13 52.493 0.4 . 1 . . . . 72 N CA . 16659 1 255 . 1 1 74 74 ASN CB C 13 38.581 0.4 . 1 . . . . 72 N CB . 16659 1 256 . 1 1 74 74 ASN N N 15 123.083 0.4 . 1 . . . . 72 N N . 16659 1 257 . 1 1 75 75 GLY H H 1 7.244 0.03 . 1 . . . . 73 G HN . 16659 1 258 . 1 1 75 75 GLY CA C 13 44.949 0.4 . 1 . . . . 73 G CA . 16659 1 259 . 1 1 75 75 GLY N N 15 108.321 0.4 . 1 . . . . 73 G N . 16659 1 260 . 1 1 76 76 LEU H H 1 7.969 0.03 . 1 . . . . 74 L HN . 16659 1 261 . 1 1 76 76 LEU CA C 13 54.592 0.4 . 1 . . . . 74 L CA . 16659 1 262 . 1 1 76 76 LEU CB C 13 41.943 0.4 . 1 . . . . 74 L CB . 16659 1 263 . 1 1 76 76 LEU N N 15 121.235 0.4 . 1 . . . . 74 L N . 16659 1 264 . 1 1 77 77 THR H H 1 8.038 0.03 . 1 . . . . 75 T HN . 16659 1 265 . 1 1 77 77 THR CA C 13 61.094 0.4 . 1 . . . . 75 T CA . 16659 1 266 . 1 1 77 77 THR CB C 13 69.536 0.4 . 1 . . . . 75 T CB . 16659 1 267 . 1 1 77 77 THR N N 15 114.868 0.4 . 1 . . . . 75 T N . 16659 1 268 . 1 1 78 78 SEP H H 1 8.626 0.03 . 1 . . . . 76 S HN . 16659 1 269 . 1 1 78 78 SEP CA C 13 55.860 0.4 . 1 . . . . 76 S CA . 16659 1 270 . 1 1 78 78 SEP CB C 13 64.163 0.4 . 1 . . . . 76 S CB . 16659 1 271 . 1 1 78 78 SEP N N 15 120.705 0.4 . 1 . . . . 76 S N . 16659 1 272 . 1 1 79 79 PRO CA C 13 62.817 0.4 . 1 . . . . 77 P CA . 16659 1 273 . 1 1 79 79 PRO CB C 13 31.771 0.4 . 1 . . . . 77 P CB . 16659 1 274 . 1 1 80 80 GLN H H 1 8.401 0.03 . 1 . . . . 78 Q HN . 16659 1 275 . 1 1 80 80 GLN CA C 13 55.256 0.4 . 1 . . . . 78 Q CA . 16659 1 276 . 1 1 80 80 GLN CB C 13 30.891 0.4 . 1 . . . . 78 Q CB . 16659 1 277 . 1 1 80 80 GLN N N 15 121.000 0.4 . 1 . . . . 78 Q N . 16659 1 278 . 1 1 81 81 ARG H H 1 8.355 0.03 . 1 . . . . 79 R HN . 16659 1 279 . 1 1 81 81 ARG CA C 13 55.126 0.4 . 1 . . . . 79 R CA . 16659 1 280 . 1 1 81 81 ARG CB C 13 30.895 0.4 . 1 . . . . 79 R CB . 16659 1 281 . 1 1 81 81 ARG N N 15 123.848 0.4 . 1 . . . . 79 R N . 16659 1 282 . 1 1 82 82 SEP H H 1 8.825 0.03 . 1 . . . . 80 S HN . 16659 1 283 . 1 1 82 82 SEP CA C 13 55.718 0.4 . 1 . . . . 80 S CA . 16659 1 284 . 1 1 82 82 SEP CB C 13 64.085 0.4 . 1 . . . . 80 S CB . 16659 1 285 . 1 1 82 82 SEP N N 15 120.042 0.4 . 1 . . . . 80 S N . 16659 1 286 . 1 1 83 83 PRO CA C 13 62.964 0.4 . 1 . . . . 81 P CA . 16659 1 287 . 1 1 83 83 PRO CB C 13 31.579 0.4 . 1 . . . . 81 P CB . 16659 1 288 . 1 1 84 84 PHE H H 1 8.024 0.03 . 1 . . . . 82 F HN . 16659 1 289 . 1 1 84 84 PHE CA C 13 55.062 0.4 . 1 . . . . 82 F CA . 16659 1 290 . 1 1 84 84 PHE CB C 13 38.350 0.4 . 1 . . . . 82 F CB . 16659 1 291 . 1 1 84 84 PHE N N 15 120.453 0.4 . 1 . . . . 82 F N . 16659 1 292 . 1 1 85 85 PRO CA C 13 62.445 0.4 . 1 . . . . 83 P CA . 16659 1 293 . 1 1 85 85 PRO CB C 13 31.689 0.4 . 1 . . . . 83 P CB . 16659 1 294 . 1 1 86 86 LYS H H 1 8.496 0.03 . 1 . . . . 84 K HN . 16659 1 295 . 1 1 86 86 LYS CA C 13 56.143 0.4 . 1 . . . . 84 K CA . 16659 1 296 . 1 1 86 86 LYS CB C 13 32.558 0.4 . 1 . . . . 84 K CB . 16659 1 297 . 1 1 86 86 LYS N N 15 122.496 0.4 . 1 . . . . 84 K N . 16659 1 298 . 1 1 87 87 SER H H 1 8.267 0.03 . 1 . . . . 85 S HN . 16659 1 299 . 1 1 87 87 SER CA C 13 57.895 0.4 . 1 . . . . 85 S CA . 16659 1 300 . 1 1 87 87 SER CB C 13 63.314 0.4 . 1 . . . . 85 S CB . 16659 1 301 . 1 1 87 87 SER N N 15 116.466 0.4 . 1 . . . . 85 S N . 16659 1 302 . 1 1 88 88 SER H H 1 8.330 0.03 . 1 . . . . 86 S HN . 16659 1 303 . 1 1 88 88 SER CA C 13 57.837 0.4 . 1 . . . . 86 S CA . 16659 1 304 . 1 1 88 88 SER CB C 13 63.314 0.4 . 1 . . . . 86 S CB . 16659 1 305 . 1 1 88 88 SER N N 15 118.502 0.4 . 1 . . . . 86 S N . 16659 1 306 . 1 1 89 89 VAL H H 1 7.971 0.03 . 1 . . . . 87 V HN . 16659 1 307 . 1 1 89 89 VAL CA C 13 61.861 0.4 . 1 . . . . 87 V CA . 16659 1 308 . 1 1 89 89 VAL CB C 13 32.282 0.4 . 1 . . . . 87 V CB . 16659 1 309 . 1 1 89 89 VAL N N 15 122.213 0.4 . 1 . . . . 87 V N . 16659 1 310 . 1 1 90 90 LYS H H 1 8.332 0.03 . 1 . . . . 88 K HN . 16659 1 311 . 1 1 90 90 LYS CA C 13 55.696 0.4 . 1 . . . . 88 K CA . 16659 1 312 . 1 1 90 90 LYS CB C 13 32.670 0.4 . 1 . . . . 88 K CB . 16659 1 313 . 1 1 90 90 LYS N N 15 126.530 0.4 . 1 . . . . 88 K N . 16659 1 314 . 1 1 91 91 ARG H H 1 8.442 0.03 . 1 . . . . 89 R HN . 16659 1 315 . 1 1 91 91 ARG CA C 13 55.665 0.4 . 1 . . . . 89 R CA . 16659 1 316 . 1 1 91 91 ARG CB C 13 30.528 0.4 . 1 . . . . 89 R CB . 16659 1 317 . 1 1 91 91 ARG N N 15 124.574 0.4 . 1 . . . . 89 R N . 16659 1 318 . 1 1 92 92 THR H H 1 7.721 0.03 . 1 . . . . 90 T HN . 16659 1 319 . 1 1 92 92 THR CA C 13 62.729 0.4 . 1 . . . . 90 T CA . 16659 1 320 . 1 1 92 92 THR CB C 13 70.111 0.4 . 1 . . . . 90 T CB . 16659 1 321 . 1 1 92 92 THR N N 15 120.822 0.4 . 1 . . . . 90 T N . 16659 1 stop_ save_