################################### # 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 26721 _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' . . . 26721 1 2 '3D HNCACB' . . . 26721 1 3 '3D HN(CO)CA' . . . 26721 1 4 '3D HNCO' . . . 26721 1 5 '3D HN(CO)CACB' . . . 26721 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 VAL H H 1 8.050 . . . . . . . 3 V H . 26721 1 2 . 1 1 3 3 VAL HA H 1 3.951 . . . . . . . 3 V HA . 26721 1 3 . 1 1 3 3 VAL C C 13 175.908 . . . . . . . 3 V CO . 26721 1 4 . 1 1 3 3 VAL CA C 13 61.852 . . . . . . . 3 V CA . 26721 1 5 . 1 1 3 3 VAL CB C 13 31.781 . . . . . . . 3 V CB . 26721 1 6 . 1 1 3 3 VAL N N 15 122.098 . . . . . . . 3 V N . 26721 1 7 . 1 1 4 4 LYS H H 1 8.236 . . . . . . . 4 K H . 26721 1 8 . 1 1 4 4 LYS HA H 1 4.313 . . . . . . . 4 K HA . 26721 1 9 . 1 1 4 4 LYS C C 13 175.328 . . . . . . . 4 K CO . 26721 1 10 . 1 1 4 4 LYS CA C 13 55.215 . . . . . . . 4 K CA . 26721 1 11 . 1 1 4 4 LYS CB C 13 32.599 . . . . . . . 4 K CB . 26721 1 12 . 1 1 4 4 LYS N N 15 125.334 . . . . . . . 4 K N . 26721 1 13 . 1 1 5 5 CYS H H 1 8.446 . . . . . . . 5 C H . 26721 1 14 . 1 1 5 5 CYS HA H 1 4.742 . . . . . . . 5 C HA . 26721 1 15 . 1 1 5 5 CYS C C 13 176.366 . . . . . . . 5 C CO . 26721 1 16 . 1 1 5 5 CYS CA C 13 52.305 . . . . . . . 5 C CA . 26721 1 17 . 1 1 5 5 CYS CB C 13 40.204 . . . . . . . 5 C CB . 26721 1 18 . 1 1 5 5 CYS N N 15 119.900 . . . . . . . 5 C N . 26721 1 19 . 1 1 6 6 SER H H 1 8.536 . . . . . . . 6 S H . 26721 1 20 . 1 1 6 6 SER HA H 1 4.284 . . . . . . . 6 S HA . 26721 1 21 . 1 1 6 6 SER C C 13 174.679 . . . . . . . 6 S CO . 26721 1 22 . 1 1 6 6 SER CA C 13 58.157 . . . . . . . 6 S CA . 26721 1 23 . 1 1 6 6 SER CB C 13 63.513 . . . . . . . 6 S CB . 26721 1 24 . 1 1 6 6 SER N N 15 118.364 . . . . . . . 6 S N . 26721 1 25 . 1 1 7 7 LEU H H 1 8.178 . . . . . . . 7 L H . 26721 1 26 . 1 1 7 7 LEU HA H 1 4.131 . . . . . . . 7 L HA . 26721 1 27 . 1 1 7 7 LEU C C 13 175.574 . . . . . . . 7 L CO . 26721 1 28 . 1 1 7 7 LEU CA C 13 56.868 . . . . . . . 7 L CA . 26721 1 29 . 1 1 7 7 LEU CB C 13 40.601 . . . . . . . 7 L CB . 26721 1 30 . 1 1 7 7 LEU N N 15 121.995 . . . . . . . 7 L N . 26721 1 31 . 1 1 8 8 GLY H H 1 8.942 . . . . . . . 8 G H . 26721 1 32 . 1 1 8 8 GLY HA2 H 1 4.195 . . . . . . . 8 G HA . 26721 1 33 . 1 1 8 8 GLY HA3 H 1 4.195 . . . . . . . 8 G HA . 26721 1 34 . 1 1 8 8 GLY C C 13 172.572 . . . . . . . 8 G CO . 26721 1 35 . 1 1 8 8 GLY CA C 13 44.668 . . . . . . . 8 G CA . 26721 1 36 . 1 1 8 8 GLY N N 15 112.532 . . . . . . . 8 G N . 26721 1 37 . 1 1 9 9 TYR H H 1 8.358 . . . . . . . 9 Y H . 26721 1 38 . 1 1 9 9 TYR HA H 1 5.224 . . . . . . . 9 Y HA . 26721 1 39 . 1 1 9 9 TYR C C 13 173.985 . . . . . . . 9 Y CO . 26721 1 40 . 1 1 9 9 TYR CA C 13 56.074 . . . . . . . 9 Y CA . 26721 1 41 . 1 1 9 9 TYR CB C 13 40.552 . . . . . . . 9 Y CB . 26721 1 42 . 1 1 9 9 TYR N N 15 121.416 . . . . . . . 9 Y N . 26721 1 43 . 1 1 10 10 PHE H H 1 9.429 . . . . . . . 10 F H . 26721 1 44 . 1 1 10 10 PHE HA H 1 5.113 . . . . . . . 10 F HA . 26721 1 45 . 1 1 10 10 PHE C C 13 174.325 . . . . . . . 10 F CO . 26721 1 46 . 1 1 10 10 PHE CA C 13 53.991 . . . . . . . 10 F CA . 26721 1 47 . 1 1 10 10 PHE CB C 13 39.906 . . . . . . . 10 F CB . 26721 1 48 . 1 1 10 10 PHE N N 15 119.599 . . . . . . . 10 F N . 26721 1 49 . 1 1 11 11 PRO HA H 1 5.135 . . . . . . . 11 P HA . 26721 1 50 . 1 1 11 11 PRO CA C 13 61.530 . . . . . . . 11 P CA . 26721 1 51 . 1 1 11 11 PRO CB C 13 31.178 . . . . . . . 11 P CB . 26721 1 52 . 1 1 12 12 CYS H H 1 7.946 . . . . . . . 12 C H . 26721 1 53 . 1 1 12 12 CYS HA H 1 4.785 . . . . . . . 12 C HA . 26721 1 54 . 1 1 12 12 CYS C C 13 172.365 . . . . . . . 12 C CO . 26721 1 55 . 1 1 12 12 CYS CA C 13 55.578 . . . . . . . 12 C CA . 26721 1 56 . 1 1 12 12 CYS CB C 13 37.328 . . . . . . . 12 C CB . 26721 1 57 . 1 1 12 12 CYS N N 15 118.366 . . . . . . . 12 C N . 26721 1 58 . 1 1 13 13 GLY H H 1 7.724 . . . . . . . 13 G H . 26721 1 59 . 1 1 13 13 GLY HA2 H 1 3.951 . . . . . . . 13 G HA . 26721 1 60 . 1 1 13 13 GLY HA3 H 1 3.951 . . . . . . . 13 G HA . 26721 1 61 . 1 1 13 13 GLY CA C 13 46.949 . . . . . . . 13 G CA . 26721 1 62 . 1 1 13 13 GLY N N 15 110.200 . . . . . . . 13 G N . 26721 1 63 . 1 1 14 14 ASN H H 1 8.061 . . . . . . . 14 N H . 26721 1 64 . 1 1 14 14 ASN HA H 1 4.146 . . . . . . . 14 N HA . 26721 1 65 . 1 1 14 14 ASN C C 13 177.387 . . . . . . . 14 N CO . 26721 1 66 . 1 1 14 14 ASN CA C 13 53.297 . . . . . . . 14 N CA . 26721 1 67 . 1 1 14 14 ASN CB C 13 37.129 . . . . . . . 14 N CB . 26721 1 68 . 1 1 14 14 ASN N N 15 118.752 . . . . . . . 14 N N . 26721 1 69 . 1 1 15 15 ILE H H 1 7.353 . . . . . . . 15 I H . 26721 1 70 . 1 1 15 15 ILE HA H 1 4.190 . . . . . . . 15 I HA . 26721 1 71 . 1 1 15 15 ILE C C 13 175.477 . . . . . . . 15 I CO . 26721 1 72 . 1 1 15 15 ILE CA C 13 60.538 . . . . . . . 15 I CA . 26721 1 73 . 1 1 15 15 ILE CB C 13 38.263 . . . . . . . 15 I CB . 26721 1 74 . 1 1 15 15 ILE N N 15 119.869 . . . . . . . 15 I N . 26721 1 75 . 1 1 16 16 THR H H 1 8.255 . . . . . . . 16 T H . 26721 1 76 . 1 1 16 16 THR HA H 1 3.981 . . . . . . . 16 T HA . 26721 1 77 . 1 1 16 16 THR C C 13 176.253 . . . . . . . 16 T CO . 26721 1 78 . 1 1 16 16 THR CA C 13 61.133 . . . . . . . 16 T CA . 26721 1 79 . 1 1 16 16 THR CB C 13 66.985 . . . . . . . 16 T CB . 26721 1 80 . 1 1 16 16 THR N N 15 119.708 . . . . . . . 16 T N . 26721 1 81 . 1 1 17 17 LYS H H 1 7.904 . . . . . . . 17 K H . 26721 1 82 . 1 1 17 17 LYS HA H 1 4.273 . . . . . . . 17 K HA . 26721 1 83 . 1 1 17 17 LYS C C 13 173.936 . . . . . . . 17 K CO . 26721 1 84 . 1 1 17 17 LYS CA C 13 55.826 . . . . . . . 17 K CA . 26721 1 85 . 1 1 17 17 LYS CB C 13 34.848 . . . . . . . 17 K CB . 26721 1 86 . 1 1 17 17 LYS N N 15 125.751 . . . . . . . 17 K N . 26721 1 87 . 1 1 18 18 CYS H H 1 8.475 . . . . . . . 18 C H . 26721 1 88 . 1 1 18 18 CYS HA H 1 5.211 . . . . . . . 18 C HA . 26721 1 89 . 1 1 18 18 CYS C C 13 174.016 . . . . . . . 18 C CO . 26721 1 90 . 1 1 18 18 CYS CA C 13 54.288 . . . . . . . 18 C CA . 26721 1 91 . 1 1 18 18 CYS CB C 13 44.172 . . . . . . . 18 C CB . 26721 1 92 . 1 1 18 18 CYS N N 15 122.151 . . . . . . . 18 C N . 26721 1 93 . 1 1 19 19 LEU H H 1 8.928 . . . . . . . 19 L H . 26721 1 94 . 1 1 19 19 LEU HA H 1 4.859 . . . . . . . 19 L HA . 26721 1 95 . 1 1 19 19 LEU C C 13 173.934 . . . . . . . 19 L CO . 26721 1 96 . 1 1 19 19 LEU CA C 13 50.916 . . . . . . . 19 L CA . 26721 1 97 . 1 1 19 19 LEU CB C 13 41.097 . . . . . . . 19 L CB . 26721 1 98 . 1 1 19 19 LEU N N 15 123.419 . . . . . . . 19 L N . 26721 1 99 . 1 1 20 20 PRO CA C 13 62.125 . . . . . . . 20 P CA . 26721 1 100 . 1 1 20 20 PRO CB C 13 31.079 . . . . . . . 20 P CB . 26721 1 101 . 1 1 21 21 GLN H H 1 7.930 . . . . . . . 21 Q H . 26721 1 102 . 1 1 21 21 GLN C C 13 177.918 . . . . . . . 21 Q CO . 26721 1 103 . 1 1 21 21 GLN CA C 13 58.802 . . . . . . . 21 Q CA . 26721 1 104 . 1 1 21 21 GLN CB C 13 27.309 . . . . . . . 21 Q CB . 26721 1 105 . 1 1 21 21 GLN N N 15 120.623 . . . . . . . 21 Q N . 26721 1 106 . 1 1 22 22 LEU H H 1 8.039 . . . . . . . 22 L H . 26721 1 107 . 1 1 22 22 LEU CA C 13 57.265 . . . . . . . 22 L CA . 26721 1 108 . 1 1 22 22 LEU CB C 13 40.799 . . . . . . . 22 L CB . 26721 1 109 . 1 1 22 22 LEU N N 15 118.779 . . . . . . . 22 L N . 26721 1 110 . 1 1 23 23 LEU H H 1 8.053 . . . . . . . 23 L H . 26721 1 111 . 1 1 23 23 LEU HA H 1 4.302 . . . . . . . 23 L HA . 26721 1 112 . 1 1 23 23 LEU C C 13 177.251 . . . . . . . 23 L CO . 26721 1 113 . 1 1 23 23 LEU CA C 13 54.537 . . . . . . . 23 L CA . 26721 1 114 . 1 1 23 23 LEU CB C 13 38.865 . . . . . . . 23 L CB . 26721 1 115 . 1 1 23 23 LEU N N 15 114.173 . . . . . . . 23 L N . 26721 1 116 . 1 1 24 24 HIS H H 1 8.435 . . . . . . . 24 H H . 26721 1 117 . 1 1 24 24 HIS HA H 1 4.370 . . . . . . . 24 H HA . 26721 1 118 . 1 1 24 24 HIS C C 13 172.680 . . . . . . . 24 H CO . 26721 1 119 . 1 1 24 24 HIS CA C 13 55.578 . . . . . . . 24 H CA . 26721 1 120 . 1 1 24 24 HIS CB C 13 28.303 . . . . . . . 24 H CB . 26721 1 121 . 1 1 24 24 HIS N N 15 126.692 . . . . . . . 24 H N . 26721 1 122 . 1 1 25 25 CYS H H 1 8.770 . . . . . . . 25 C H . 26721 1 123 . 1 1 25 25 CYS HA H 1 4.611 . . . . . . . 25 C HA . 26721 1 124 . 1 1 25 25 CYS C C 13 172.831 . . . . . . . 25 C CO . 26721 1 125 . 1 1 25 25 CYS CA C 13 55.975 . . . . . . . 25 C CA . 26721 1 126 . 1 1 25 25 CYS CB C 13 43.874 . . . . . . . 25 C CB . 26721 1 127 . 1 1 25 25 CYS N N 15 124.684 . . . . . . . 25 C N . 26721 1 128 . 1 1 26 26 ASN H H 1 9.581 . . . . . . . 26 N H . 26721 1 129 . 1 1 26 26 ASN HA H 1 4.921 . . . . . . . 26 N HA . 26721 1 130 . 1 1 26 26 ASN C C 13 175.039 . . . . . . . 26 N CO . 26721 1 131 . 1 1 26 26 ASN CA C 13 51.066 . . . . . . . 26 N CA . 26721 1 132 . 1 1 26 26 ASN CB C 13 38.840 . . . . . . . 26 N CB . 26721 1 133 . 1 1 26 26 ASN N N 15 119.493 . . . . . . . 26 N N . 26721 1 134 . 1 1 27 27 GLY H H 1 9.319 . . . . . . . 27 G H . 26721 1 135 . 1 1 27 27 GLY HA2 H 1 4.012 . . . . . . . 27 G HA . 26721 1 136 . 1 1 27 27 GLY HA3 H 1 4.012 . . . . . . . 27 G HA . 26721 1 137 . 1 1 27 27 GLY C C 13 176.607 . . . . . . . 27 G CO . 26721 1 138 . 1 1 27 27 GLY CA C 13 45.163 . . . . . . . 27 G CA . 26721 1 139 . 1 1 27 27 GLY N N 15 110.758 . . . . . . . 27 G N . 26721 1 140 . 1 1 28 28 VAL H H 1 6.951 . . . . . . . 28 V H . 26721 1 141 . 1 1 28 28 VAL HA H 1 4.122 . . . . . . . 28 V HA . 26721 1 142 . 1 1 28 28 VAL C C 13 173.219 . . . . . . . 28 V CO . 26721 1 143 . 1 1 28 28 VAL CA C 13 60.216 . . . . . . . 28 V CA . 26721 1 144 . 1 1 28 28 VAL CB C 13 34.352 . . . . . . . 28 V CB . 26721 1 145 . 1 1 28 28 VAL N N 15 118.133 . . . . . . . 28 V N . 26721 1 146 . 1 1 29 29 ASP H H 1 9.107 . . . . . . . 29 D H . 26721 1 147 . 1 1 29 29 ASP C C 13 174.885 . . . . . . . 29 D CO . 26721 1 148 . 1 1 29 29 ASP CA C 13 55.925 . . . . . . . 29 D CA . 26721 1 149 . 1 1 29 29 ASP CB C 13 42.237 . . . . . . . 29 D CB . 26721 1 150 . 1 1 29 29 ASP N N 15 128.573 . . . . . . . 29 D N . 26721 1 151 . 1 1 30 30 ASP H H 1 9.900 . . . . . . . 30 D H . 26721 1 152 . 1 1 30 30 ASP C C 13 174.662 . . . . . . . 30 D CO . 26721 1 153 . 1 1 30 30 ASP CA C 13 55.613 . . . . . . . 30 D CA . 26721 1 154 . 1 1 30 30 ASP CB C 13 44.168 . . . . . . . 30 D CB . 26721 1 155 . 1 1 30 30 ASP N N 15 125.661 . . . . . . . 30 D N . 26721 1 156 . 1 1 31 31 CYS H H 1 8.630 . . . . . . . 31 C H . 26721 1 157 . 1 1 31 31 CYS HA H 1 4.363 . . . . . . . 31 C HA . 26721 1 158 . 1 1 31 31 CYS C C 13 177.152 . . . . . . . 31 C CO . 26721 1 159 . 1 1 31 31 CYS CA C 13 57.462 . . . . . . . 31 C CA . 26721 1 160 . 1 1 31 31 CYS CB C 13 43.527 . . . . . . . 31 C CB . 26721 1 161 . 1 1 31 31 CYS N N 15 118.493 . . . . . . . 31 C N . 26721 1 162 . 1 1 32 32 GLY H H 1 9.403 . . . . . . . 32 G H . 26721 1 163 . 1 1 32 32 GLY HA2 H 1 4.311 . . . . . . . 32 G HA . 26721 1 164 . 1 1 32 32 GLY HA3 H 1 4.311 . . . . . . . 32 G HA . 26721 1 165 . 1 1 32 32 GLY C C 13 175.537 . . . . . . . 32 G CO . 26721 1 166 . 1 1 32 32 GLY CA C 13 44.651 . . . . . . . 32 G CA . 26721 1 167 . 1 1 32 32 GLY N N 15 110.623 . . . . . . . 32 G N . 26721 1 168 . 1 1 33 33 ASN H H 1 7.333 . . . . . . . 33 N H . 26721 1 169 . 1 1 33 33 ASN HA H 1 4.762 . . . . . . . 33 N HA . 26721 1 170 . 1 1 33 33 ASN C C 13 173.128 . . . . . . . 33 N CO . 26721 1 171 . 1 1 33 33 ASN CA C 13 51.221 . . . . . . . 33 N CA . 26721 1 172 . 1 1 33 33 ASN CB C 13 38.353 . . . . . . . 33 N CB . 26721 1 173 . 1 1 33 33 ASN N N 15 117.507 . . . . . . . 33 N N . 26721 1 174 . 1 1 34 34 GLN H H 1 9.139 . . . . . . . 34 Q H . 26721 1 175 . 1 1 34 34 GLN HA H 1 3.595 . . . . . . . 34 Q HA . 26721 1 176 . 1 1 34 34 GLN C C 13 176.586 . . . . . . . 34 Q CO . 26721 1 177 . 1 1 34 34 GLN CA C 13 58.257 . . . . . . . 34 Q CA . 26721 1 178 . 1 1 34 34 GLN CB C 13 27.877 . . . . . . . 34 Q CB . 26721 1 179 . 1 1 34 34 GLN N N 15 113.797 . . . . . . . 34 Q N . 26721 1 180 . 1 1 35 35 ALA H H 1 8.051 . . . . . . . 35 A H . 26721 1 181 . 1 1 35 35 ALA HA H 1 4.094 . . . . . . . 35 A HA . 26721 1 182 . 1 1 35 35 ALA C C 13 174.223 . . . . . . . 35 A CO . 26721 1 183 . 1 1 35 35 ALA CA C 13 55.907 . . . . . . . 35 A CA . 26721 1 184 . 1 1 35 35 ALA CB C 13 17.837 . . . . . . . 35 A CB . 26721 1 185 . 1 1 35 35 ALA N N 15 122.570 . . . . . . . 35 A N . 26721 1 186 . 1 1 36 36 ASP H H 1 10.300 . . . . . . . 36 D H . 26721 1 187 . 1 1 36 36 ASP C C 13 172.801 . . . . . . . 36 D CO . 26721 1 188 . 1 1 36 36 ASP CA C 13 53.521 . . . . . . . 36 D CA . 26721 1 189 . 1 1 36 36 ASP CB C 13 39.361 . . . . . . . 36 D CB . 26721 1 190 . 1 1 36 36 ASP N N 15 109.354 . . . . . . . 36 D N . 26721 1 191 . 1 1 37 37 GLU H H 1 7.590 . . . . . . . 37 E H . 26721 1 192 . 1 1 37 37 GLU HA H 1 4.586 . . . . . . . 37 E HA . 26721 1 193 . 1 1 37 37 GLU C C 13 174.516 . . . . . . . 37 E CO . 26721 1 194 . 1 1 37 37 GLU CA C 13 53.843 . . . . . . . 37 E CA . 26721 1 195 . 1 1 37 37 GLU CB C 13 29.938 . . . . . . . 37 E CB . 26721 1 196 . 1 1 37 37 GLU N N 15 118.085 . . . . . . . 37 E N . 26721 1 197 . 1 1 38 38 ASP H H 1 7.286 . . . . . . . 38 D H . 26721 1 198 . 1 1 38 38 ASP HA H 1 4.590 . . . . . . . 38 D HA . 26721 1 199 . 1 1 38 38 ASP C C 13 175.512 . . . . . . . 38 D CO . 26721 1 200 . 1 1 38 38 ASP CA C 13 54.090 . . . . . . . 38 D CA . 26721 1 201 . 1 1 38 38 ASP CB C 13 41.593 . . . . . . . 38 D CB . 26721 1 202 . 1 1 38 38 ASP N N 15 121.015 . . . . . . . 38 D N . 26721 1 203 . 1 1 39 39 ASN H H 1 8.563 . . . . . . . 39 N H . 26721 1 204 . 1 1 39 39 ASN HA H 1 4.518 . . . . . . . 39 N HA . 26721 1 205 . 1 1 39 39 ASN C C 13 175.897 . . . . . . . 39 N CO . 26721 1 206 . 1 1 39 39 ASN CA C 13 53.445 . . . . . . . 39 N CA . 26721 1 207 . 1 1 39 39 ASN CB C 13 36.930 . . . . . . . 39 N CB . 26721 1 208 . 1 1 39 39 ASN N N 15 118.740 . . . . . . . 39 N N . 26721 1 209 . 1 1 40 40 CYS H H 1 8.119 . . . . . . . 40 C H . 26721 1 210 . 1 1 40 40 CYS HA H 1 4.469 . . . . . . . 40 C HA . 26721 1 211 . 1 1 40 40 CYS C C 13 175.440 . . . . . . . 40 C CO . 26721 1 212 . 1 1 40 40 CYS CA C 13 55.330 . . . . . . . 40 C CA . 26721 1 213 . 1 1 40 40 CYS CB C 13 36.787 . . . . . . . 40 C CB . 26721 1 214 . 1 1 40 40 CYS N N 15 117.109 . . . . . . . 40 C N . 26721 1 215 . 1 1 41 41 GLY H H 1 8.476 . . . . . . . 41 G H . 26721 1 216 . 1 1 41 41 GLY HA2 H 1 3.828 . . . . . . . 41 G HA . 26721 1 217 . 1 1 41 41 GLY HA3 H 1 3.828 . . . . . . . 41 G HA . 26721 1 218 . 1 1 41 41 GLY C C 13 175.947 . . . . . . . 41 G CO . 26721 1 219 . 1 1 41 41 GLY CA C 13 45.008 . . . . . . . 41 G CA . 26721 1 220 . 1 1 41 41 GLY N N 15 109.923 . . . . . . . 41 G N . 26721 1 221 . 1 1 42 42 ASP H H 1 8.145 . . . . . . . 42 D H . 26721 1 222 . 1 1 42 42 ASP HA H 1 4.516 . . . . . . . 42 D HA . 26721 1 223 . 1 1 42 42 ASP C C 13 173.848 . . . . . . . 42 D CO . 26721 1 224 . 1 1 42 42 ASP CA C 13 54.062 . . . . . . . 42 D CA . 26721 1 225 . 1 1 42 42 ASP CB C 13 40.543 . . . . . . . 42 D CB . 26721 1 226 . 1 1 42 42 ASP N N 15 120.284 . . . . . . . 42 D N . 26721 1 227 . 1 1 43 43 ASN H H 1 8.351 . . . . . . . 43 N H . 26721 1 228 . 1 1 43 43 ASN HA H 1 4.537 . . . . . . . 43 N HA . 26721 1 229 . 1 1 43 43 ASN C C 13 176.275 . . . . . . . 43 N CO . 26721 1 230 . 1 1 43 43 ASN CA C 13 53.545 . . . . . . . 43 N CA . 26721 1 231 . 1 1 43 43 ASN CB C 13 38.071 . . . . . . . 43 N CB . 26721 1 232 . 1 1 43 43 ASN N N 15 118.778 . . . . . . . 43 N N . 26721 1 233 . 1 1 44 44 ASN H H 1 8.322 . . . . . . . 44 N H . 26721 1 234 . 1 1 44 44 ASN HA H 1 4.556 . . . . . . . 44 N HA . 26721 1 235 . 1 1 44 44 ASN C C 13 175.241 . . . . . . . 44 N CO . 26721 1 236 . 1 1 44 44 ASN CA C 13 53.347 . . . . . . . 44 N CA . 26721 1 237 . 1 1 44 44 ASN CB C 13 37.971 . . . . . . . 44 N CB . 26721 1 238 . 1 1 44 44 ASN N N 15 118.413 . . . . . . . 44 N N . 26721 1 239 . 1 1 45 45 GLY H H 1 8.293 . . . . . . . 45 G H . 26721 1 240 . 1 1 45 45 GLY HA2 H 1 3.810 . . . . . . . 45 G HA . 26721 1 241 . 1 1 45 45 GLY HA3 H 1 3.810 . . . . . . . 45 G HA . 26721 1 242 . 1 1 45 45 GLY C C 13 175.857 . . . . . . . 45 G CO . 26721 1 243 . 1 1 45 45 GLY CA C 13 45.213 . . . . . . . 45 G CA . 26721 1 244 . 1 1 45 45 GLY N N 15 113.017 . . . . . . . 45 G N . 26721 1 245 . 1 1 46 46 TRP H H 1 7.953 . . . . . . . 46 W H . 26721 1 246 . 1 1 46 46 TRP HA H 1 4.499 . . . . . . . 46 W HA . 26721 1 247 . 1 1 46 46 TRP HE1 H 1 10.059 . . . . . . . 46 W HE1 . 26721 1 248 . 1 1 46 46 TRP C C 13 174.537 . . . . . . . 46 W CO . 26721 1 249 . 1 1 46 46 TRP CA C 13 57.615 . . . . . . . 46 W CA . 26721 1 250 . 1 1 46 46 TRP CB C 13 28.896 . . . . . . . 46 W CB . 26721 1 251 . 1 1 46 46 TRP N N 15 123.620 . . . . . . . 46 W N . 26721 1 252 . 1 1 47 47 SER H H 1 7.954 . . . . . . . 47 S H . 26721 1 253 . 1 1 47 47 SER HA H 1 4.138 . . . . . . . 47 S HA . 26721 1 254 . 1 1 47 47 SER C C 13 176.681 . . . . . . . 47 S CO . 26721 1 255 . 1 1 47 47 SER CA C 13 58.625 . . . . . . . 47 S CA . 26721 1 256 . 1 1 47 47 SER CB C 13 62.919 . . . . . . . 47 S CB . 26721 1 257 . 1 1 47 47 SER N N 15 116.280 . . . . . . . 47 S N . 26721 1 258 . 1 1 48 48 LEU H H 1 7.888 . . . . . . . 48 L H . 26721 1 259 . 1 1 48 48 LEU HA H 1 4.112 . . . . . . . 48 L HA . 26721 1 260 . 1 1 48 48 LEU C C 13 174.701 . . . . . . . 48 L CO . 26721 1 261 . 1 1 48 48 LEU CA C 13 55.677 . . . . . . . 48 L CA . 26721 1 262 . 1 1 48 48 LEU CB C 13 40.998 . . . . . . . 48 L CB . 26721 1 263 . 1 1 48 48 LEU N N 15 122.924 . . . . . . . 48 L N . 26721 1 264 . 1 1 49 49 GLN H H 1 7.913 . . . . . . . 49 Q H . 26721 1 265 . 1 1 49 49 GLN HA H 1 4.071 . . . . . . . 49 Q HA . 26721 1 266 . 1 1 49 49 GLN C C 13 177.611 . . . . . . . 49 Q CO . 26721 1 267 . 1 1 49 49 GLN CA C 13 55.838 . . . . . . . 49 Q CA . 26721 1 268 . 1 1 49 49 GLN CB C 13 28.171 . . . . . . . 49 Q CB . 26721 1 269 . 1 1 49 49 GLN N N 15 118.735 . . . . . . . 49 Q N . 26721 1 270 . 1 1 50 50 PHE H H 1 7.920 . . . . . . . 50 F H . 26721 1 271 . 1 1 50 50 PHE HA H 1 4.395 . . . . . . . 50 F HA . 26721 1 272 . 1 1 50 50 PHE C C 13 176.077 . . . . . . . 50 F CO . 26721 1 273 . 1 1 50 50 PHE CA C 13 58.207 . . . . . . . 50 F CA . 26721 1 274 . 1 1 50 50 PHE CB C 13 38.612 . . . . . . . 50 F CB . 26721 1 275 . 1 1 50 50 PHE N N 15 119.931 . . . . . . . 50 F N . 26721 1 276 . 1 1 51 51 ASP H H 1 8.088 . . . . . . . 51 D H . 26721 1 277 . 1 1 51 51 ASP HA H 1 4.363 . . . . . . . 51 D HA . 26721 1 278 . 1 1 51 51 ASP C C 13 176.521 . . . . . . . 51 D CO . 26721 1 279 . 1 1 51 51 ASP CA C 13 55.522 . . . . . . . 51 D CA . 26721 1 280 . 1 1 51 51 ASP CB C 13 40.393 . . . . . . . 51 D CB . 26721 1 281 . 1 1 51 51 ASP N N 15 120.276 . . . . . . . 51 D N . 26721 1 282 . 1 1 52 52 LYS H H 1 7.961 . . . . . . . 52 K H . 26721 1 283 . 1 1 52 52 LYS HA H 1 3.970 . . . . . . . 52 K HA . 26721 1 284 . 1 1 52 52 LYS C C 13 176.336 . . . . . . . 52 K CO . 26721 1 285 . 1 1 52 52 LYS CA C 13 57.166 . . . . . . . 52 K CA . 26721 1 286 . 1 1 52 52 LYS CB C 13 31.525 . . . . . . . 52 K CB . 26721 1 287 . 1 1 52 52 LYS N N 15 120.179 . . . . . . . 52 K N . 26721 1 288 . 1 1 53 53 TYR H H 1 7.968 . . . . . . . 53 Y H . 26721 1 289 . 1 1 53 53 TYR HA H 1 4.300 . . . . . . . 53 Y HA . 26721 1 290 . 1 1 53 53 TYR C C 13 177.043 . . . . . . . 53 Y CO . 26721 1 291 . 1 1 53 53 TYR CA C 13 58.373 . . . . . . . 53 Y CA . 26721 1 292 . 1 1 53 53 TYR CB C 13 37.575 . . . . . . . 53 Y CB . 26721 1 293 . 1 1 53 53 TYR N N 15 119.478 . . . . . . . 53 Y N . 26721 1 294 . 1 1 54 54 PHE H H 1 8.171 . . . . . . . 54 F H . 26721 1 295 . 1 1 54 54 PHE HA H 1 4.151 . . . . . . . 54 F HA . 26721 1 296 . 1 1 54 54 PHE C C 13 174.177 . . . . . . . 54 F CO . 26721 1 297 . 1 1 54 54 PHE CA C 13 57.663 . . . . . . . 54 F CA . 26721 1 298 . 1 1 54 54 PHE CB C 13 39.594 . . . . . . . 54 F CB . 26721 1 299 . 1 1 54 54 PHE N N 15 121.283 . . . . . . . 54 F N . 26721 1 300 . 1 1 55 55 ALA H H 1 7.993 . . . . . . . 55 A H . 26721 1 301 . 1 1 55 55 ALA HA H 1 4.097 . . . . . . . 55 A HA . 26721 1 302 . 1 1 55 55 ALA C C 13 175.949 . . . . . . . 55 A CO . 26721 1 303 . 1 1 55 55 ALA CA C 13 53.200 . . . . . . . 55 A CA . 26721 1 304 . 1 1 55 55 ALA CB C 13 18.169 . . . . . . . 55 A CB . 26721 1 305 . 1 1 55 55 ALA N N 15 123.051 . . . . . . . 55 A N . 26721 1 306 . 1 1 56 56 SER H H 1 7.904 . . . . . . . 56 S H . 26721 1 307 . 1 1 56 56 SER HA H 1 4.214 . . . . . . . 56 S HA . 26721 1 308 . 1 1 56 56 SER C C 13 172.430 . . . . . . . 56 S CO . 26721 1 309 . 1 1 56 56 SER CA C 13 58.802 . . . . . . . 56 S CA . 26721 1 310 . 1 1 56 56 SER CB C 13 62.869 . . . . . . . 56 S CB . 26721 1 311 . 1 1 56 56 SER N N 15 113.027 . . . . . . . 56 S N . 26721 1 312 . 1 1 57 57 TYR H H 1 7.854 . . . . . . . 57 Y H . 26721 1 313 . 1 1 57 57 TYR C C 13 176.139 . . . . . . . 57 Y CO . 26721 1 314 . 1 1 57 57 TYR CA C 13 57.314 . . . . . . . 57 Y CA . 26721 1 315 . 1 1 57 57 TYR CB C 13 38.766 . . . . . . . 57 Y CB . 26721 1 316 . 1 1 57 57 TYR N N 15 119.691 . . . . . . . 57 Y N . 26721 1 317 . 1 1 58 58 TYR H H 1 7.852 . . . . . . . 58 Y H . 26721 1 318 . 1 1 58 58 TYR C C 13 176.384 . . . . . . . 58 Y CO . 26721 1 319 . 1 1 58 58 TYR CA C 13 58.207 . . . . . . . 58 Y CA . 26721 1 320 . 1 1 58 58 TYR CB C 13 37.676 . . . . . . . 58 Y CB . 26721 1 321 . 1 1 58 58 TYR N N 15 119.525 . . . . . . . 58 Y N . 26721 1 322 . 1 1 59 59 LYS H H 1 7.823 . . . . . . . 59 K H . 26721 1 323 . 1 1 59 59 LYS HA H 1 4.095 . . . . . . . 59 K HA . 26721 1 324 . 1 1 59 59 LYS C C 13 175.810 . . . . . . . 59 K CO . 26721 1 325 . 1 1 59 59 LYS CA C 13 56.322 . . . . . . . 59 K CA . 26721 1 326 . 1 1 59 59 LYS CB C 13 31.922 . . . . . . . 59 K CB . 26721 1 327 . 1 1 59 59 LYS N N 15 121.467 . . . . . . . 59 K N . 26721 1 328 . 1 1 60 60 MET H H 1 8.135 . . . . . . . 60 M H . 26721 1 329 . 1 1 60 60 MET HA H 1 4.418 . . . . . . . 60 M HA . 26721 1 330 . 1 1 60 60 MET C C 13 175.709 . . . . . . . 60 M CO . 26721 1 331 . 1 1 60 60 MET CA C 13 55.727 . . . . . . . 60 M CA . 26721 1 332 . 1 1 60 60 MET CB C 13 31.922 . . . . . . . 60 M CB . 26721 1 333 . 1 1 60 60 MET N N 15 120.697 . . . . . . . 60 M N . 26721 1 334 . 1 1 61 61 THR H H 1 7.972 . . . . . . . 61 T H . 26721 1 335 . 1 1 61 61 THR HA H 1 4.245 . . . . . . . 61 T HA . 26721 1 336 . 1 1 61 61 THR C C 13 176.641 . . . . . . . 61 T CO . 26721 1 337 . 1 1 61 61 THR CA C 13 61.597 . . . . . . . 61 T CA . 26721 1 338 . 1 1 61 61 THR CB C 13 69.358 . . . . . . . 61 T CB . 26721 1 339 . 1 1 61 61 THR N N 15 113.662 . . . . . . . 61 T N . 26721 1 340 . 1 1 62 62 SER H H 1 8.118 . . . . . . . 62 S H . 26721 1 341 . 1 1 62 62 SER C C 13 174.666 . . . . . . . 62 S CO . 26721 1 342 . 1 1 62 62 SER CA C 13 58.207 . . . . . . . 62 S CA . 26721 1 343 . 1 1 62 62 SER CB C 13 63.960 . . . . . . . 62 S CB . 26721 1 344 . 1 1 62 62 SER N N 15 117.188 . . . . . . . 62 S N . 26721 1 345 . 1 1 63 63 GLN H H 1 8.148 . . . . . . . 63 Q H . 26721 1 346 . 1 1 63 63 GLN HA H 1 4.172 . . . . . . . 63 Q HA . 26721 1 347 . 1 1 63 63 GLN C C 13 175.594 . . . . . . . 63 Q CO . 26721 1 348 . 1 1 63 63 GLN CA C 13 55.628 . . . . . . . 63 Q CA . 26721 1 349 . 1 1 63 63 GLN CB C 13 29.541 . . . . . . . 63 Q CB . 26721 1 350 . 1 1 63 63 GLN N N 15 122.401 . . . . . . . 63 Q N . 26721 1 351 . 1 1 64 64 TYR H H 1 8.085 . . . . . . . 64 Y H . 26721 1 352 . 1 1 64 64 TYR HA H 1 4.478 . . . . . . . 64 Y HA . 26721 1 353 . 1 1 64 64 TYR C C 13 175.515 . . . . . . . 64 Y CO . 26721 1 354 . 1 1 64 64 TYR CA C 13 54.140 . . . . . . . 64 Y CA . 26721 1 355 . 1 1 64 64 TYR CB C 13 40.551 . . . . . . . 64 Y CB . 26721 1 356 . 1 1 64 64 TYR N N 15 121.333 . . . . . . . 64 Y N . 26721 1 357 . 1 1 65 65 PRO CA C 13 58.504 . . . . . . . 65 P CA . 26721 1 358 . 1 1 65 65 PRO CB C 13 38.270 . . . . . . . 65 P CB . 26721 1 359 . 1 1 66 66 PHE H H 1 8.163 . . . . . . . 66 F H . 26721 1 360 . 1 1 66 66 PHE HA H 1 4.172 . . . . . . . 66 F HA . 26721 1 361 . 1 1 66 66 PHE C C 13 175.565 . . . . . . . 66 F CO . 26721 1 362 . 1 1 66 66 PHE CA C 13 55.727 . . . . . . . 66 F CA . 26721 1 363 . 1 1 66 66 PHE CB C 13 38.468 . . . . . . . 66 F CB . 26721 1 364 . 1 1 66 66 PHE N N 15 121.761 . . . . . . . 66 F N . 26721 1 365 . 1 1 67 67 GLU H H 1 8.051 . . . . . . . 67 E H . 26721 1 366 . 1 1 67 67 GLU HA H 1 4.679 . . . . . . . 67 E HA . 26721 1 367 . 1 1 67 67 GLU C C 13 175.148 . . . . . . . 67 E CO . 26721 1 368 . 1 1 67 67 GLU CA C 13 55.430 . . . . . . . 67 E CA . 26721 1 369 . 1 1 67 67 GLU CB C 13 37.575 . . . . . . . 67 E CB . 26721 1 370 . 1 1 67 67 GLU N N 15 121.410 . . . . . . . 67 E N . 26721 1 371 . 1 1 68 68 ALA H H 1 8.133 . . . . . . . 68 A H . 26721 1 372 . 1 1 68 68 ALA HA H 1 4.196 . . . . . . . 68 A HA . 26721 1 373 . 1 1 68 68 ALA C C 13 175.600 . . . . . . . 68 A CO . 26721 1 374 . 1 1 68 68 ALA CA C 13 52.057 . . . . . . . 68 A CA . 26721 1 375 . 1 1 68 68 ALA CB C 13 18.630 . . . . . . . 68 A CB . 26721 1 376 . 1 1 68 68 ALA N N 15 125.085 . . . . . . . 68 A N . 26721 1 377 . 1 1 69 69 GLU H H 1 8.320 . . . . . . . 69 E H . 26721 1 378 . 1 1 69 69 GLU HA H 1 4.234 . . . . . . . 69 E HA . 26721 1 379 . 1 1 69 69 GLU C C 13 177.501 . . . . . . . 69 E CO . 26721 1 380 . 1 1 69 69 GLU CA C 13 55.925 . . . . . . . 69 E CA . 26721 1 381 . 1 1 69 69 GLU CB C 13 29.541 . . . . . . . 69 E CB . 26721 1 382 . 1 1 69 69 GLU N N 15 120.299 . . . . . . . 69 E N . 26721 1 383 . 1 1 70 70 THR H H 1 8.209 . . . . . . . 70 T H . 26721 1 384 . 1 1 70 70 THR HA H 1 4.505 . . . . . . . 70 T HA . 26721 1 385 . 1 1 70 70 THR C C 13 176.428 . . . . . . . 70 T CO . 26721 1 386 . 1 1 70 70 THR CA C 13 59.236 . . . . . . . 70 T CA . 26721 1 387 . 1 1 70 70 THR CB C 13 69.217 . . . . . . . 70 T CB . 26721 1 388 . 1 1 70 70 THR N N 15 117.839 . . . . . . . 70 T N . 26721 1 389 . 1 1 71 71 PRO CA C 13 62.869 . . . . . . . 71 P CA . 26721 1 390 . 1 1 71 71 PRO CB C 13 31.128 . . . . . . . 71 P CB . 26721 1 391 . 1 1 72 72 GLU H H 1 7.964 . . . . . . . 72 E H . 26721 1 392 . 1 1 72 72 GLU HA H 1 4.004 . . . . . . . 72 E HA . 26721 1 393 . 1 1 72 72 GLU C C 13 176.168 . . . . . . . 72 E CO . 26721 1 394 . 1 1 72 72 GLU CA C 13 57.612 . . . . . . . 72 E CA . 26721 1 395 . 1 1 72 72 GLU CB C 13 30.236 . . . . . . . 72 E CB . 26721 1 396 . 1 1 72 72 GLU N N 15 126.301 . . . . . . . 72 E N . 26721 1 stop_ save_