################################### # 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 26663 _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 2 '3D HNCO' . . . 26663 1 3 '3D HNCA' . . . 26663 1 4 '3D HNCACB' . . . 26663 1 5 '3D HN(CO)CA' . . . 26663 1 6 '3D HN(CA)CO' . . . 26663 1 7 '3D CBCA(CO)NH' . . . 26663 1 8 '3D HACAN' . . . 26663 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 $SPARKY . . 26663 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 8 8 PRO CA C 13 62.982 . . . . . . . 2 P CA . 26663 1 2 . 1 1 8 8 PRO CB C 13 32.040 . . . . . . . 2 P CB . 26663 1 3 . 1 1 8 8 PRO N N 15 111.882 . . . . . . . 2 P N . 26663 1 4 . 1 1 9 9 LEU H H 1 8.348 . . . . . . . 3 L H . 26663 1 5 . 1 1 9 9 LEU C C 13 177.163 . . . . . . . 3 L CO . 26663 1 6 . 1 1 9 9 LEU CA C 13 55.379 . . . . . . . 3 L CA . 26663 1 7 . 1 1 9 9 LEU CB C 13 42.636 . . . . . . . 3 L CB . 26663 1 8 . 1 1 9 9 LEU N N 15 121.847 . . . . . . . 3 L N . 26663 1 9 . 1 1 10 10 ASN H H 1 8.412 . . . . . . . 4 N H . 26663 1 10 . 1 1 10 10 ASN C C 13 175.120 . . . . . . . 4 N CO . 26663 1 11 . 1 1 10 10 ASN CA C 13 53.242 . . . . . . . 4 N CA . 26663 1 12 . 1 1 10 10 ASN CB C 13 38.596 . . . . . . . 4 N CB . 26663 1 13 . 1 1 10 10 ASN N N 15 118.783 . . . . . . . 4 N N . 26663 1 14 . 1 1 11 11 VAL H H 1 7.956 . . . . . . . 5 V H . 26663 1 15 . 1 1 11 11 VAL C C 13 175.897 . . . . . . . 5 V CO . 26663 1 16 . 1 1 11 11 VAL CA C 13 62.219 . . . . . . . 5 V CA . 26663 1 17 . 1 1 11 11 VAL CB C 13 32.865 . . . . . . . 5 V CB . 26663 1 18 . 1 1 11 11 VAL N N 15 119.324 . . . . . . . 5 V N . 26663 1 19 . 1 1 12 12 SER H H 1 8.307 . . . . . . . 6 S H . 26663 1 20 . 1 1 12 12 SER C C 13 174.313 . . . . . . . 6 S CO . 26663 1 21 . 1 1 12 12 SER CA C 13 58.308 . . . . . . . 6 S CA . 26663 1 22 . 1 1 12 12 SER CB C 13 63.797 . . . . . . . 6 S CB . 26663 1 23 . 1 1 12 12 SER N N 15 118.368 . . . . . . . 6 S N . 26663 1 24 . 1 1 13 13 PHE H H 1 8.262 . . . . . . . 7 F H . 26663 1 25 . 1 1 13 13 PHE C C 13 175.967 . . . . . . . 7 F CO . 26663 1 26 . 1 1 13 13 PHE CA C 13 57.923 . . . . . . . 7 F CA . 26663 1 27 . 1 1 13 13 PHE CB C 13 39.472 . . . . . . . 7 F CB . 26663 1 28 . 1 1 13 13 PHE N N 15 122.037 . . . . . . . 7 F N . 26663 1 29 . 1 1 14 14 THR H H 1 8.065 . . . . . . . 8 T H . 26663 1 30 . 1 1 14 14 THR C C 13 174.128 . . . . . . . 8 T CO . 26663 1 31 . 1 1 14 14 THR CA C 13 62.080 . . . . . . . 8 T CA . 26663 1 32 . 1 1 14 14 THR CB C 13 69.800 . . . . . . . 8 T CB . 26663 1 33 . 1 1 14 14 THR N N 15 114.439 . . . . . . . 8 T N . 26663 1 34 . 1 1 15 15 ASN H H 1 8.326 . . . . . . . 9 N H . 26663 1 35 . 1 1 15 15 ASN C C 13 174.944 . . . . . . . 9 N CO . 26663 1 36 . 1 1 15 15 ASN CA C 13 53.448 . . . . . . . 9 N CA . 26663 1 37 . 1 1 15 15 ASN CB C 13 38.867 . . . . . . . 9 N CB . 26663 1 38 . 1 1 15 15 ASN N N 15 120.776 . . . . . . . 9 N N . 26663 1 39 . 1 1 16 16 ARG H H 1 8.150 . . . . . . . 10 R H . 26663 1 40 . 1 1 16 16 ARG C C 13 175.460 . . . . . . . 10 R CO . 26663 1 41 . 1 1 16 16 ARG CA C 13 56.135 . . . . . . . 10 R CA . 26663 1 42 . 1 1 16 16 ARG CB C 13 30.652 . . . . . . . 10 R CB . 26663 1 43 . 1 1 16 16 ARG N N 15 120.946 . . . . . . . 10 R N . 26663 1 44 . 1 1 17 17 ASN H H 1 8.374 . . . . . . . 11 N H . 26663 1 45 . 1 1 17 17 ASN C C 13 175.003 . . . . . . . 11 N CO . 26663 1 46 . 1 1 17 17 ASN CA C 13 53.134 . . . . . . . 11 N CA . 26663 1 47 . 1 1 17 17 ASN CB C 13 38.792 . . . . . . . 11 N CB . 26663 1 48 . 1 1 17 17 ASN N N 15 119.379 . . . . . . . 11 N N . 26663 1 49 . 1 1 18 18 TYR H H 1 8.087 . . . . . . . 12 Y H . 26663 1 50 . 1 1 18 18 TYR C C 13 175.374 . . . . . . . 12 Y CO . 26663 1 51 . 1 1 18 18 TYR CA C 13 58.048 . . . . . . . 12 Y CA . 26663 1 52 . 1 1 18 18 TYR N N 15 120.530 . . . . . . . 12 Y N . 26663 1 53 . 1 1 19 19 ASP H H 1 8.277 . . . . . . . 13 D H . 26663 1 54 . 1 1 19 19 ASP C C 13 176.081 . . . . . . . 13 D CO . 26663 1 55 . 1 1 19 19 ASP CA C 13 54.559 . . . . . . . 13 D CA . 26663 1 56 . 1 1 19 19 ASP CB C 13 41.084 . . . . . . . 13 D CB . 26663 1 57 . 1 1 19 19 ASP N N 15 120.971 . . . . . . . 13 D N . 26663 1 58 . 1 1 20 20 LEU H H 1 7.927 . . . . . . . 14 L H . 26663 1 59 . 1 1 20 20 LEU C C 13 176.810 . . . . . . . 14 L CO . 26663 1 60 . 1 1 20 20 LEU CA C 13 55.268 . . . . . . . 14 L CA . 26663 1 61 . 1 1 20 20 LEU CB C 13 42.343 . . . . . . . 14 L CB . 26663 1 62 . 1 1 20 20 LEU N N 15 121.363 . . . . . . . 14 L N . 26663 1 63 . 1 1 21 21 ASP H H 1 8.229 . . . . . . . 15 D H . 26663 1 64 . 1 1 21 21 ASP C C 13 176.216 . . . . . . . 15 D CO . 26663 1 65 . 1 1 21 21 ASP CA C 13 54.182 . . . . . . . 15 D CA . 26663 1 66 . 1 1 21 21 ASP CB C 13 40.982 . . . . . . . 15 D CB . 26663 1 67 . 1 1 21 21 ASP N N 15 120.057 . . . . . . . 15 D N . 26663 1 68 . 1 1 22 22 TYR H H 1 8.026 . . . . . . . 16 Y H . 26663 1 69 . 1 1 22 22 TYR C C 13 175.753 . . . . . . . 16 Y CO . 26663 1 70 . 1 1 22 22 TYR CA C 13 58.572 . . . . . . . 16 Y CA . 26663 1 71 . 1 1 22 22 TYR CB C 13 38.847 . . . . . . . 16 Y CB . 26663 1 72 . 1 1 22 22 TYR N N 15 120.758 . . . . . . . 16 Y N . 26663 1 73 . 1 1 23 23 ASP H H 1 8.280 . . . . . . . 17 D H . 26663 1 74 . 1 1 23 23 ASP C C 13 176.183 . . . . . . . 17 D CO . 26663 1 75 . 1 1 23 23 ASP CA C 13 54.545 . . . . . . . 17 D CA . 26663 1 76 . 1 1 23 23 ASP CB C 13 41.183 . . . . . . . 17 D CB . 26663 1 77 . 1 1 23 23 ASP N N 15 120.697 . . . . . . . 17 D N . 26663 1 78 . 1 1 24 24 SER H H 1 7.966 . . . . . . . 18 S H . 26663 1 79 . 1 1 24 24 SER C C 13 174.477 . . . . . . . 18 S CO . 26663 1 80 . 1 1 24 24 SER CA C 13 58.623 . . . . . . . 18 S CA . 26663 1 81 . 1 1 24 24 SER CB C 13 63.832 . . . . . . . 18 S CB . 26663 1 82 . 1 1 24 24 SER N N 15 115.342 . . . . . . . 18 S N . 26663 1 83 . 1 1 25 25 VAL H H 1 8.036 . . . . . . . 19 V H . 26663 1 84 . 1 1 25 25 VAL C C 13 175.882 . . . . . . . 19 V CO . 26663 1 85 . 1 1 25 25 VAL CA C 13 62.310 . . . . . . . 19 V CA . 26663 1 86 . 1 1 25 25 VAL CB C 13 32.578 . . . . . . . 19 V CB . 26663 1 87 . 1 1 25 25 VAL N N 15 120.981 . . . . . . . 19 V N . 26663 1 88 . 1 1 26 26 GLN H H 1 8.257 . . . . . . . 20 Q H . 26663 1 89 . 1 1 26 26 GLN C C 13 173.807 . . . . . . . 20 Q CO . 26663 1 90 . 1 1 26 26 GLN CA C 13 53.588 . . . . . . . 20 Q CA . 26663 1 91 . 1 1 26 26 GLN CB C 13 29.013 . . . . . . . 20 Q CB . 26663 1 92 . 1 1 26 26 GLN N N 15 124.310 . . . . . . . 20 Q N . 26663 1 93 . 1 1 27 27 PRO C C 13 176.083 . . . . . . . 21 P CO . 26663 1 94 . 1 1 27 27 PRO CA C 13 63.075 . . . . . . . 21 P CA . 26663 1 95 . 1 1 27 27 PRO CB C 13 31.909 . . . . . . . 21 P CB . 26663 1 96 . 1 1 28 28 TYR H H 1 7.986 . . . . . . . 22 Y H . 26663 1 97 . 1 1 28 28 TYR C C 13 174.954 . . . . . . . 22 Y CO . 26663 1 98 . 1 1 28 28 TYR CA C 13 57.670 . . . . . . . 22 Y CA . 26663 1 99 . 1 1 28 28 TYR CB C 13 38.863 . . . . . . . 22 Y CB . 26663 1 100 . 1 1 28 28 TYR N N 15 119.496 . . . . . . . 22 Y N . 26663 1 101 . 1 1 29 29 PHE H H 1 7.903 . . . . . . . 23 F H . 26663 1 102 . 1 1 29 29 PHE C C 13 174.565 . . . . . . . 23 F CO . 26663 1 103 . 1 1 29 29 PHE CA C 13 57.523 . . . . . . . 23 F CA . 26663 1 104 . 1 1 29 29 PHE CB C 13 40.267 . . . . . . . 23 F CB . 26663 1 105 . 1 1 29 29 PHE N N 15 122.007 . . . . . . . 23 F N . 26663 1 106 . 1 1 30 30 TYR H H 1 8.138 . . . . . . . 24 Y H . 26663 1 107 . 1 1 30 30 TYR C C 13 175.059 . . . . . . . 24 Y CO . 26663 1 108 . 1 1 30 30 TYR CA C 13 57.809 . . . . . . . 24 Y CA . 26663 1 109 . 1 1 30 30 TYR N N 15 122.115 . . . . . . . 24 Y N . 26663 1 110 . 1 1 31 31 CYS H H 1 8.175 . . . . . . . 25 C H . 26663 1 111 . 1 1 31 31 CYS C C 13 173.805 . . . . . . . 25 C CO . 26663 1 112 . 1 1 31 31 CYS CA C 13 57.882 . . . . . . . 25 C CA . 26663 1 113 . 1 1 31 31 CYS CB C 13 28.723 . . . . . . . 25 C CB . 26663 1 114 . 1 1 31 31 CYS N N 15 121.040 . . . . . . . 25 C N . 26663 1 115 . 1 1 32 32 ASP H H 1 8.455 . . . . . . . 26 D H . 26663 1 116 . 1 1 32 32 ASP C C 13 176.454 . . . . . . . 26 D CO . 26663 1 117 . 1 1 32 32 ASP CA C 13 54.904 . . . . . . . 26 D CA . 26663 1 118 . 1 1 32 32 ASP CB C 13 41.282 . . . . . . . 26 D CB . 26663 1 119 . 1 1 32 32 ASP N N 15 123.432 . . . . . . . 26 D N . 26663 1 120 . 1 1 33 33 GLU H H 1 8.445 . . . . . . . 27 E H . 26663 1 121 . 1 1 33 33 GLU C C 13 177.091 . . . . . . . 27 E CO . 26663 1 122 . 1 1 33 33 GLU CA C 13 57.590 . . . . . . . 27 E CA . 26663 1 123 . 1 1 33 33 GLU CB C 13 30.220 . . . . . . . 27 E CB . 26663 1 124 . 1 1 33 33 GLU N N 15 120.694 . . . . . . . 27 E N . 26663 1 125 . 1 1 34 34 GLU C C 13 176.449 . . . . . . . 28 E CO . 26663 1 126 . 1 1 34 34 GLU N N 15 118.584 . . . . . . . 28 E N . 26663 1 127 . 1 1 35 35 GLU H H 1 8.304 . . . . . . . 29 E H . 26663 1 128 . 1 1 35 35 GLU C C 13 176.791 . . . . . . . 29 E CO . 26663 1 129 . 1 1 35 35 GLU CA C 13 57.526 . . . . . . . 29 E CA . 26663 1 130 . 1 1 35 35 GLU CB C 13 29.830 . . . . . . . 29 E CB . 26663 1 131 . 1 1 35 35 GLU N N 15 120.852 . . . . . . . 29 E N . 26663 1 132 . 1 1 36 36 ASN H H 1 8.331 . . . . . . . 30 N H . 26663 1 133 . 1 1 36 36 ASN C C 13 175.615 . . . . . . . 30 N CO . 26663 1 134 . 1 1 36 36 ASN CA C 13 53.817 . . . . . . . 30 N CA . 26663 1 135 . 1 1 36 36 ASN CB C 13 38.986 . . . . . . . 30 N CB . 26663 1 136 . 1 1 36 36 ASN N N 15 118.612 . . . . . . . 30 N N . 26663 1 137 . 1 1 37 37 PHE H H 1 8.141 . . . . . . . 31 F H . 26663 1 138 . 1 1 37 37 PHE C C 13 176.425 . . . . . . . 31 F CO . 26663 1 139 . 1 1 37 37 PHE CA C 13 59.180 . . . . . . . 31 F CA . 26663 1 140 . 1 1 37 37 PHE CB C 13 39.275 . . . . . . . 31 F CB . 26663 1 141 . 1 1 37 37 PHE N N 15 120.843 . . . . . . . 31 F N . 26663 1 142 . 1 1 38 38 TYR H H 1 8.097 . . . . . . . 32 Y H . 26663 1 143 . 1 1 38 38 TYR C C 13 176.455 . . . . . . . 32 Y CO . 26663 1 144 . 1 1 38 38 TYR CA C 13 59.120 . . . . . . . 32 Y CA . 26663 1 145 . 1 1 38 38 TYR CB C 13 38.502 . . . . . . . 32 Y CB . 26663 1 146 . 1 1 38 38 TYR N N 15 120.121 . . . . . . . 32 Y N . 26663 1 147 . 1 1 39 39 GLN H H 1 8.137 . . . . . . . 33 Q H . 26663 1 148 . 1 1 39 39 GLN C C 13 176.763 . . . . . . . 33 Q CO . 26663 1 149 . 1 1 39 39 GLN CB C 13 29.254 . . . . . . . 33 Q CB . 26663 1 150 . 1 1 39 39 GLN N N 15 120.631 . . . . . . . 33 Q N . 26663 1 151 . 1 1 42 42 GLN N N 15 120.979 . . . . . . . 36 N N . 26663 1 152 . 1 1 43 43 GLN C C 13 176.327 . . . . . . . 37 Q CO . 26663 1 153 . 1 1 43 43 GLN CA C 13 56.216 . . . . . . . 37 Q CA . 26663 1 154 . 1 1 43 43 GLN CB C 13 29.276 . . . . . . . 37 Q CB . 26663 1 155 . 1 1 44 44 SER H H 1 8.307 . . . . . . . 38 S H . 26663 1 156 . 1 1 44 44 SER C C 13 174.656 . . . . . . . 38 S CO . 26663 1 157 . 1 1 44 44 SER CA C 13 58.829 . . . . . . . 38 S CA . 26663 1 158 . 1 1 44 44 SER CB C 13 63.740 . . . . . . . 38 S CB . 26663 1 159 . 1 1 44 44 SER N N 15 116.689 . . . . . . . 38 S N . 26663 1 160 . 1 1 45 45 GLU H H 1 8.431 . . . . . . . 39 E H . 26663 1 161 . 1 1 45 45 GLU C C 13 176.348 . . . . . . . 39 E CO . 26663 1 162 . 1 1 45 45 GLU CA C 13 56.628 . . . . . . . 39 E CA . 26663 1 163 . 1 1 45 45 GLU CB C 13 30.082 . . . . . . . 39 E CB . 26663 1 164 . 1 1 45 45 GLU N N 15 122.319 . . . . . . . 39 E N . 26663 1 165 . 1 1 46 46 LEU H H 1 8.149 . . . . . . . 40 L H . 26663 1 166 . 1 1 46 46 LEU C C 13 177.030 . . . . . . . 40 L CO . 26663 1 167 . 1 1 46 46 LEU CA C 13 55.100 . . . . . . . 40 L CA . 26663 1 168 . 1 1 46 46 LEU CB C 13 42.296 . . . . . . . 40 L CB . 26663 1 169 . 1 1 46 46 LEU N N 15 122.510 . . . . . . . 40 L N . 26663 1 170 . 1 1 47 47 GLN H H 1 8.282 . . . . . . . 41 Q H . 26663 1 171 . 1 1 47 47 GLN C C 13 173.318 . . . . . . . 41 Q CO . 26663 1 172 . 1 1 47 47 GLN CA C 13 53.298 . . . . . . . 41 Q CA . 26663 1 173 . 1 1 47 47 GLN CB C 13 29.116 . . . . . . . 41 Q CB . 26663 1 174 . 1 1 47 47 GLN N N 15 122.164 . . . . . . . 41 Q N . 26663 1 175 . 1 1 48 48 PRO CA C 13 61.449 . . . . . . . 42 P CA . 26663 1 176 . 1 1 48 48 PRO N N 15 113.878 . . . . . . . 42 P N . 26663 1 177 . 1 1 49 49 PRO C C 13 176.256 . . . . . . . 43 P CO . 26663 1 178 . 1 1 49 49 PRO CA C 13 62.620 . . . . . . . 43 P CA . 26663 1 179 . 1 1 49 49 PRO CB C 13 32.099 . . . . . . . 43 P CB . 26663 1 180 . 1 1 49 49 PRO N N 15 110.593 . . . . . . . 43 P N . 26663 1 181 . 1 1 50 50 ALA H H 1 8.426 . . . . . . . 44 A H . 26663 1 182 . 1 1 50 50 ALA C C 13 175.720 . . . . . . . 44 A CO . 26663 1 183 . 1 1 50 50 ALA CA C 13 50.293 . . . . . . . 44 A CA . 26663 1 184 . 1 1 50 50 ALA CB C 13 18.246 . . . . . . . 44 A CB . 26663 1 185 . 1 1 50 50 ALA N N 15 125.570 . . . . . . . 44 A N . 26663 1 186 . 1 1 51 51 PRO C C 13 177.024 . . . . . . . 45 P CO . 26663 1 187 . 1 1 51 51 PRO CA C 13 63.089 . . . . . . . 45 P CA . 26663 1 188 . 1 1 51 51 PRO CB C 13 32.358 . . . . . . . 45 P CB . 26663 1 189 . 1 1 51 51 PRO N N 15 112.719 . . . . . . . 45 P N . 26663 1 190 . 1 1 52 52 SER H H 1 8.364 . . . . . . . 46 S H . 26663 1 191 . 1 1 52 52 SER C C 13 174.822 . . . . . . . 46 S CO . 26663 1 192 . 1 1 52 52 SER CA C 13 58.467 . . . . . . . 46 S CA . 26663 1 193 . 1 1 52 52 SER CB C 13 63.809 . . . . . . . 46 S CB . 26663 1 194 . 1 1 52 52 SER N N 15 115.836 . . . . . . . 46 S N . 26663 1 195 . 1 1 53 53 GLU H H 1 8.501 . . . . . . . 47 E H . 26663 1 196 . 1 1 53 53 GLU C C 13 176.271 . . . . . . . 47 E CO . 26663 1 197 . 1 1 53 53 GLU CA C 13 56.743 . . . . . . . 47 E CA . 26663 1 198 . 1 1 53 53 GLU CB C 13 30.265 . . . . . . . 47 E CB . 26663 1 199 . 1 1 53 53 GLU N N 15 122.600 . . . . . . . 47 E N . 26663 1 200 . 1 1 54 54 ASP H H 1 8.343 . . . . . . . 48 D H . 26663 1 201 . 1 1 54 54 ASP C C 13 177.038 . . . . . . . 48 D CO . 26663 1 202 . 1 1 54 54 ASP CA C 13 54.580 . . . . . . . 48 D CA . 26663 1 203 . 1 1 54 54 ASP CB C 13 40.862 . . . . . . . 48 D CB . 26663 1 204 . 1 1 54 54 ASP N N 15 121.043 . . . . . . . 48 D N . 26663 1 205 . 1 1 55 55 ILE H H 1 7.874 . . . . . . . 49 I H . 26663 1 206 . 1 1 55 55 ILE C C 13 176.357 . . . . . . . 49 I CO . 26663 1 207 . 1 1 55 55 ILE CA C 13 62.484 . . . . . . . 49 I CA . 26663 1 208 . 1 1 55 55 ILE CB C 13 38.348 . . . . . . . 49 I CB . 26663 1 209 . 1 1 55 55 ILE N N 15 120.184 . . . . . . . 49 I N . 26663 1 210 . 1 1 56 56 TRP H H 1 7.899 . . . . . . . 50 W H . 26663 1 211 . 1 1 56 56 TRP C C 13 176.673 . . . . . . . 50 W CO . 26663 1 212 . 1 1 56 56 TRP CA C 13 57.503 . . . . . . . 50 W CA . 26663 1 213 . 1 1 56 56 TRP CB C 13 29.243 . . . . . . . 50 W CB . 26663 1 214 . 1 1 56 56 TRP N N 15 121.757 . . . . . . . 50 W N . 26663 1 215 . 1 1 57 57 LYS H H 1 7.753 . . . . . . . 51 K H . 26663 1 216 . 1 1 57 57 LYS C C 13 176.552 . . . . . . . 51 K CO . 26663 1 217 . 1 1 57 57 LYS CA C 13 56.856 . . . . . . . 51 K CA . 26663 1 218 . 1 1 57 57 LYS CB C 13 32.635 . . . . . . . 51 K CB . 26663 1 219 . 1 1 57 57 LYS N N 15 121.586 . . . . . . . 51 K N . 26663 1 220 . 1 1 58 58 LYS H H 1 7.952 . . . . . . . 52 K H . 26663 1 221 . 1 1 58 58 LYS C C 13 176.487 . . . . . . . 52 K CO . 26663 1 222 . 1 1 58 58 LYS CA C 13 56.742 . . . . . . . 52 K CA . 26663 1 223 . 1 1 58 58 LYS CB C 13 32.774 . . . . . . . 52 K CB . 26663 1 224 . 1 1 58 58 LYS N N 15 120.822 . . . . . . . 52 K N . 26663 1 225 . 1 1 59 59 PHE H H 1 8.072 . . . . . . . 53 F H . 26663 1 226 . 1 1 59 59 PHE C C 13 175.596 . . . . . . . 53 F CO . 26663 1 227 . 1 1 59 59 PHE CA C 13 57.854 . . . . . . . 53 F CA . 26663 1 228 . 1 1 59 59 PHE CB C 13 39.399 . . . . . . . 53 F CB . 26663 1 229 . 1 1 59 59 PHE N N 15 120.248 . . . . . . . 53 F N . 26663 1 230 . 1 1 60 60 GLU H H 1 8.150 . . . . . . . 54 E H . 26663 1 231 . 1 1 60 60 GLU C C 13 175.708 . . . . . . . 54 E CO . 26663 1 232 . 1 1 60 60 GLU CA C 13 56.449 . . . . . . . 54 E CA . 26663 1 233 . 1 1 60 60 GLU CB C 13 30.489 . . . . . . . 54 E CB . 26663 1 234 . 1 1 60 60 GLU N N 15 122.004 . . . . . . . 54 E N . 26663 1 235 . 1 1 61 61 LEU H H 1 8.161 . . . . . . . 55 L H . 26663 1 236 . 1 1 61 61 LEU C C 13 176.861 . . . . . . . 55 L CO . 26663 1 237 . 1 1 61 61 LEU CA C 13 54.867 . . . . . . . 55 L CA . 26663 1 238 . 1 1 61 61 LEU CB C 13 42.423 . . . . . . . 55 L CB . 26663 1 239 . 1 1 61 61 LEU N N 15 122.868 . . . . . . . 55 L N . 26663 1 240 . 1 1 62 62 LEU H H 1 8.193 . . . . . . . 56 L H . 26663 1 241 . 1 1 62 62 LEU CA C 13 52.807 . . . . . . . 56 L CA . 26663 1 242 . 1 1 62 62 LEU CB C 13 41.541 . . . . . . . 56 L CB . 26663 1 243 . 1 1 62 62 LEU N N 15 124.637 . . . . . . . 56 L N . 26663 1 244 . 1 1 63 63 PRO C C 13 176.794 . . . . . . . 57 P CO . 26663 1 245 . 1 1 63 63 PRO CA C 13 62.803 . . . . . . . 57 P CA . 26663 1 246 . 1 1 63 63 PRO CB C 13 32.029 . . . . . . . 57 P CB . 26663 1 247 . 1 1 63 63 PRO N N 15 111.058 . . . . . . . 57 P N . 26663 1 248 . 1 1 64 64 THR H H 1 8.254 . . . . . . . 58 T H . 26663 1 249 . 1 1 64 64 THR C C 13 172.469 . . . . . . . 58 T CO . 26663 1 250 . 1 1 64 64 THR CA C 13 59.770 . . . . . . . 58 T CA . 26663 1 251 . 1 1 64 64 THR CB C 13 69.869 . . . . . . . 58 T CB . 26663 1 252 . 1 1 64 64 THR N N 15 117.425 . . . . . . . 58 T N . 26663 1 253 . 1 1 65 65 PRO CA C 13 61.445 . . . . . . . 59 P CA . 26663 1 254 . 1 1 65 65 PRO N N 15 115.907 . . . . . . . 59 P N . 26663 1 255 . 1 1 66 66 PRO C C 13 176.703 . . . . . . . 60 P CO . 26663 1 256 . 1 1 66 66 PRO CA C 13 62.568 . . . . . . . 60 P CA . 26663 1 257 . 1 1 66 66 PRO CB C 13 32.047 . . . . . . . 60 P CB . 26663 1 258 . 1 1 66 66 PRO N N 15 110.593 . . . . . . . 60 P N . 26663 1 259 . 1 1 67 67 LEU H H 1 8.328 . . . . . . . 61 L H . 26663 1 260 . 1 1 67 67 LEU C C 13 177.190 . . . . . . . 61 L CO . 26663 1 261 . 1 1 67 67 LEU CA C 13 54.798 . . . . . . . 61 L CA . 26663 1 262 . 1 1 67 67 LEU CB C 13 42.919 . . . . . . . 61 L CB . 26663 1 263 . 1 1 67 67 LEU N N 15 122.521 . . . . . . . 61 L N . 26663 1 264 . 1 1 68 68 SEP H H 1 8.589 . . . . . . . 62 S H . 26663 1 265 . 1 1 68 68 SEP CA C 13 55.726 . . . . . . . 62 S CA . 26663 1 266 . 1 1 68 68 SEP CB C 13 65.210 . . . . . . . 62 S CB . 26663 1 267 . 1 1 68 68 SEP N N 15 118.880 . . . . . . . 62 S N . 26663 1 268 . 1 1 69 69 PRO C C 13 177.185 . . . . . . . 63 P CO . 26663 1 269 . 1 1 69 69 PRO CA C 13 64.727 . . . . . . . 63 P CA . 26663 1 270 . 1 1 69 69 PRO CB C 13 32.084 . . . . . . . 63 P CB . 26663 1 271 . 1 1 69 69 PRO N N 15 113.314 . . . . . . . 63 P N . 26663 1 272 . 1 1 70 70 SER H H 1 8.413 . . . . . . . 64 S H . 26663 1 273 . 1 1 70 70 SER C C 13 175.348 . . . . . . . 64 S CO . 26663 1 274 . 1 1 70 70 SER CA C 13 60.004 . . . . . . . 64 S CA . 26663 1 275 . 1 1 70 70 SER CB C 13 62.814 . . . . . . . 64 S CB . 26663 1 276 . 1 1 70 70 SER N N 15 114.396 . . . . . . . 64 S N . 26663 1 277 . 1 1 71 71 ARG H H 1 8.056 . . . . . . . 65 R H . 26663 1 278 . 1 1 71 71 ARG C C 13 176.627 . . . . . . . 65 R CO . 26663 1 279 . 1 1 71 71 ARG CA C 13 56.046 . . . . . . . 65 R CA . 26663 1 280 . 1 1 71 71 ARG CB C 13 30.220 . . . . . . . 65 R CB . 26663 1 281 . 1 1 71 71 ARG N N 15 121.595 . . . . . . . 65 R N . 26663 1 282 . 1 1 72 72 ARG H H 1 8.091 . . . . . . . 66 R H . 26663 1 283 . 1 1 72 72 ARG C C 13 176.498 . . . . . . . 66 R CO . 26663 1 284 . 1 1 72 72 ARG CA C 13 56.342 . . . . . . . 66 R CA . 26663 1 285 . 1 1 72 72 ARG CB C 13 30.713 . . . . . . . 66 R CB . 26663 1 286 . 1 1 72 72 ARG N N 15 120.852 . . . . . . . 66 R N . 26663 1 287 . 1 1 73 73 SER H H 1 8.333 . . . . . . . 67 S H . 26663 1 288 . 1 1 73 73 SER C C 13 175.082 . . . . . . . 67 S CO . 26663 1 289 . 1 1 73 73 SER CA C 13 58.420 . . . . . . . 67 S CA . 26663 1 290 . 1 1 73 73 SER N N 15 116.618 . . . . . . . 67 S N . 26663 1 291 . 1 1 74 74 GLY H H 1 8.413 . . . . . . . 68 G H . 26663 1 292 . 1 1 74 74 GLY C C 13 174.164 . . . . . . . 68 G CO . 26663 1 293 . 1 1 74 74 GLY CA C 13 45.433 . . . . . . . 68 G CA . 26663 1 294 . 1 1 74 74 GLY N N 15 110.628 . . . . . . . 68 G N . 26663 1 295 . 1 1 75 75 LEU H H 1 8.078 . . . . . . . 69 L H . 26663 1 296 . 1 1 75 75 LEU C C 13 177.382 . . . . . . . 69 L CO . 26663 1 297 . 1 1 75 75 LEU CA C 13 55.256 . . . . . . . 69 L CA . 26663 1 298 . 1 1 75 75 LEU CB C 13 42.470 . . . . . . . 69 L CB . 26663 1 299 . 1 1 75 75 LEU N N 15 121.427 . . . . . . . 69 L N . 26663 1 300 . 1 1 76 76 CYS H H 1 8.344 . . . . . . . 70 C H . 26663 1 301 . 1 1 76 76 CYS C C 13 174.262 . . . . . . . 70 C CO . 26663 1 302 . 1 1 76 76 CYS CA C 13 58.231 . . . . . . . 70 C CA . 26663 1 303 . 1 1 76 76 CYS CB C 13 28.205 . . . . . . . 70 C CB . 26663 1 304 . 1 1 76 76 CYS N N 15 119.515 . . . . . . . 70 C N . 26663 1 305 . 1 1 77 77 SER H H 1 8.375 . . . . . . . 71 S H . 26663 1 306 . 1 1 77 77 SER C C 13 172.736 . . . . . . . 71 S CO . 26663 1 307 . 1 1 77 77 SER CA C 13 56.439 . . . . . . . 71 S CA . 26663 1 308 . 1 1 77 77 SER CB C 13 63.270 . . . . . . . 71 S CB . 26663 1 309 . 1 1 77 77 SER N N 15 119.477 . . . . . . . 71 S N . 26663 1 310 . 1 1 78 78 PRO C C 13 176.810 . . . . . . . 72 P CO . 26663 1 311 . 1 1 78 78 PRO CA C 13 63.401 . . . . . . . 72 P CA . 26663 1 312 . 1 1 78 78 PRO CB C 13 32.199 . . . . . . . 72 P CB . 26663 1 313 . 1 1 78 78 PRO N N 15 113.284 . . . . . . . 72 P N . 26663 1 314 . 1 1 79 79 SER H H 1 8.297 . . . . . . . 73 S H . 26663 1 315 . 1 1 79 79 SER C C 13 174.030 . . . . . . . 73 S CO . 26663 1 316 . 1 1 79 79 SER CA C 13 58.375 . . . . . . . 73 S CA . 26663 1 317 . 1 1 79 79 SER CB C 13 63.611 . . . . . . . 73 S CB . 26663 1 318 . 1 1 79 79 SER N N 15 115.320 . . . . . . . 73 S N . 26663 1 319 . 1 1 80 80 TYR H H 1 8.090 . . . . . . . 74 Y H . 26663 1 320 . 1 1 80 80 TYR C C 13 175.195 . . . . . . . 74 Y CO . 26663 1 321 . 1 1 80 80 TYR CA C 13 57.968 . . . . . . . 74 Y CA . 26663 1 322 . 1 1 80 80 TYR CB C 13 39.011 . . . . . . . 74 Y CB . 26663 1 323 . 1 1 80 80 TYR N N 15 122.388 . . . . . . . 74 Y N . 26663 1 324 . 1 1 81 81 VAL H H 1 7.878 . . . . . . . 75 V H . 26663 1 325 . 1 1 81 81 VAL C C 13 174.917 . . . . . . . 75 V CO . 26663 1 326 . 1 1 81 81 VAL CA C 13 61.760 . . . . . . . 75 V CA . 26663 1 327 . 1 1 81 81 VAL CB C 13 33.165 . . . . . . . 75 V CB . 26663 1 328 . 1 1 81 81 VAL N N 15 123.695 . . . . . . . 75 V N . 26663 1 329 . 1 1 82 82 ALA H H 1 8.282 . . . . . . . 76 A H . 26663 1 330 . 1 1 82 82 ALA C C 13 177.454 . . . . . . . 76 A CO . 26663 1 331 . 1 1 82 82 ALA CA C 13 52.295 . . . . . . . 76 A CA . 26663 1 332 . 1 1 82 82 ALA CB C 13 19.320 . . . . . . . 76 A CB . 26663 1 333 . 1 1 82 82 ALA N N 15 128.283 . . . . . . . 76 A N . 26663 1 334 . 1 1 83 83 VAL H H 1 8.151 . . . . . . . 77 V H . 26663 1 335 . 1 1 83 83 VAL C C 13 176.161 . . . . . . . 77 V CO . 26663 1 336 . 1 1 83 83 VAL CA C 13 62.022 . . . . . . . 77 V CA . 26663 1 337 . 1 1 83 83 VAL CB C 13 32.941 . . . . . . . 77 V CB . 26663 1 338 . 1 1 83 83 VAL N N 15 120.112 . . . . . . . 77 V N . 26663 1 339 . 1 1 84 84 THR H H 1 8.316 . . . . . . . 78 T H . 26663 1 340 . 1 1 84 84 THR C C 13 172.923 . . . . . . . 78 T CO . 26663 1 341 . 1 1 84 84 THR CA C 13 59.553 . . . . . . . 78 T CA . 26663 1 342 . 1 1 84 84 THR CB C 13 69.903 . . . . . . . 78 T CB . 26663 1 343 . 1 1 84 84 THR N N 15 120.667 . . . . . . . 78 T N . 26663 1 344 . 1 1 85 85 PRO C C 13 176.718 . . . . . . . 79 P CO . 26663 1 345 . 1 1 85 85 PRO CA C 13 63.299 . . . . . . . 79 P CA . 26663 1 346 . 1 1 85 85 PRO CB C 13 32.133 . . . . . . . 79 P CB . 26663 1 347 . 1 1 85 85 PRO N N 15 113.298 . . . . . . . 79 P N . 26663 1 348 . 1 1 86 86 PHE H H 1 8.214 . . . . . . . 80 F H . 26663 1 349 . 1 1 86 86 PHE C C 13 175.883 . . . . . . . 80 F CO . 26663 1 350 . 1 1 86 86 PHE CA C 13 58.156 . . . . . . . 80 F CA . 26663 1 351 . 1 1 86 86 PHE CB C 13 39.484 . . . . . . . 80 F CB . 26663 1 352 . 1 1 86 86 PHE N N 15 119.943 . . . . . . . 80 F N . 26663 1 353 . 1 1 87 87 SER H H 1 8.104 . . . . . . . 81 S H . 26663 1 354 . 1 1 87 87 SER C C 13 174.175 . . . . . . . 81 S CO . 26663 1 355 . 1 1 87 87 SER CA C 13 58.161 . . . . . . . 81 S CA . 26663 1 356 . 1 1 87 87 SER CB C 13 63.970 . . . . . . . 81 S CB . 26663 1 357 . 1 1 87 87 SER N N 15 117.053 . . . . . . . 81 S N . 26663 1 358 . 1 1 88 88 LEU H H 1 8.244 . . . . . . . 82 L H . 26663 1 359 . 1 1 88 88 LEU C C 13 177.333 . . . . . . . 82 L CO . 26663 1 360 . 1 1 88 88 LEU CA C 13 55.195 . . . . . . . 82 L CA . 26663 1 361 . 1 1 88 88 LEU CB C 13 42.377 . . . . . . . 82 L CB . 26663 1 362 . 1 1 88 88 LEU N N 15 124.236 . . . . . . . 82 L N . 26663 1 363 . 1 1 89 89 ARG H H 1 8.256 . . . . . . . 83 R H . 26663 1 364 . 1 1 89 89 ARG C C 13 176.761 . . . . . . . 83 R CO . 26663 1 365 . 1 1 89 89 ARG CA C 13 56.346 . . . . . . . 83 R CA . 26663 1 366 . 1 1 89 89 ARG CB C 13 31.101 . . . . . . . 83 R CB . 26663 1 367 . 1 1 89 89 ARG N N 15 121.397 . . . . . . . 83 R N . 26663 1 368 . 1 1 90 90 GLY H H 1 8.470 . . . . . . . 84 G H . 26663 1 369 . 1 1 90 90 GLY C C 13 174.022 . . . . . . . 84 G CO . 26663 1 370 . 1 1 90 90 GLY CA C 13 45.242 . . . . . . . 84 G CA . 26663 1 371 . 1 1 90 90 GLY N N 15 110.131 . . . . . . . 84 G N . 26663 1 372 . 1 1 91 91 ASP H H 1 8.324 . . . . . . . 85 D H . 26663 1 373 . 1 1 91 91 ASP C C 13 176.219 . . . . . . . 85 D CO . 26663 1 374 . 1 1 91 91 ASP CA C 13 54.482 . . . . . . . 85 D CA . 26663 1 375 . 1 1 91 91 ASP CB C 13 41.143 . . . . . . . 85 D CB . 26663 1 376 . 1 1 91 91 ASP N N 15 120.263 . . . . . . . 85 D N . 26663 1 377 . 1 1 92 92 ASN H H 1 8.463 . . . . . . . 86 N H . 26663 1 378 . 1 1 92 92 ASN C C 13 174.871 . . . . . . . 86 N CO . 26663 1 379 . 1 1 92 92 ASN CA C 13 53.329 . . . . . . . 86 N CA . 26663 1 380 . 1 1 92 92 ASN CB C 13 39.123 . . . . . . . 86 N CB . 26663 1 381 . 1 1 92 92 ASN N N 15 118.177 . . . . . . . 86 N N . 26663 1 382 . 1 1 93 93 ASP H H 1 8.288 . . . . . . . 87 D H . 26663 1 383 . 1 1 93 93 ASP C C 13 175.618 . . . . . . . 87 D CO . 26663 1 384 . 1 1 93 93 ASP CA C 13 54.501 . . . . . . . 87 D CA . 26663 1 385 . 1 1 93 93 ASP CB C 13 41.293 . . . . . . . 87 D CB . 26663 1 386 . 1 1 93 93 ASP N N 15 120.885 . . . . . . . 87 D N . 26663 1 387 . 1 1 94 94 GLY H H 1 7.979 . . . . . . . 88 G H . 26663 1 388 . 1 1 94 94 GLY C C 13 179.108 . . . . . . . 88 G CO . 26663 1 389 . 1 1 94 94 GLY CA C 13 46.237 . . . . . . . 88 G CA . 26663 1 390 . 1 1 94 94 GLY N N 15 115.087 . . . . . . . 88 G N . 26663 1 stop_ save_