################################### # 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 25626 _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' . . . 25626 1 2 '3D HNCACB' . . . 25626 1 3 '3D HN(CO)CACB' . . . 25626 1 4 '3D HNCO' . . . 25626 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 PRO C C 13 176.700 . . 1 . . . . 3 P C . 25626 1 2 . 1 1 3 3 PRO CA C 13 63.190 . . 1 . . . . 3 P CA . 25626 1 3 . 1 1 3 3 PRO CB C 13 32.040 . . 1 . . . . 3 P CB . 25626 1 4 . 1 1 4 4 ARG H H 1 8.433 . . 1 . . . . 4 R HN . 25626 1 5 . 1 1 4 4 ARG C C 13 176.200 . . 1 . . . . 4 R C . 25626 1 6 . 1 1 4 4 ARG CA C 13 56.380 . . 1 . . . . 4 R CA . 25626 1 7 . 1 1 4 4 ARG CB C 13 30.890 . . 1 . . . . 4 R CB . 25626 1 8 . 1 1 4 4 ARG N N 15 121.600 . . 1 . . . . 4 R N . 25626 1 9 . 1 1 5 5 LYS H H 1 8.180 . . 1 . . . . 5 K HN . 25626 1 10 . 1 1 5 5 LYS C C 13 175.300 . . 1 . . . . 5 K C . 25626 1 11 . 1 1 5 5 LYS CA C 13 55.890 . . 1 . . . . 5 K CA . 25626 1 12 . 1 1 5 5 LYS CB C 13 33.510 . . 1 . . . . 5 K CB . 25626 1 13 . 1 1 5 5 LYS N N 15 122.400 . . 1 . . . . 5 K N . 25626 1 14 . 1 1 6 6 THR H H 1 7.797 . . 1 . . . . 6 T HN . 25626 1 15 . 1 1 6 6 THR C C 13 173.500 . . 1 . . . . 6 T C . 25626 1 16 . 1 1 6 6 THR CA C 13 61.900 . . 1 . . . . 6 T CA . 25626 1 17 . 1 1 6 6 THR CB C 13 70.280 . . 1 . . . . 6 T CB . 25626 1 18 . 1 1 6 6 THR N N 15 116.200 . . 1 . . . . 6 T N . 25626 1 19 . 1 1 7 7 TYR H H 1 8.292 . . 1 . . . . 7 Y HN . 25626 1 20 . 1 1 7 7 TYR C C 13 175.400 . . 1 . . . . 7 Y C . 25626 1 21 . 1 1 7 7 TYR CA C 13 55.760 . . 1 . . . . 7 Y CA . 25626 1 22 . 1 1 7 7 TYR CB C 13 39.490 . . 1 . . . . 7 Y CB . 25626 1 23 . 1 1 7 7 TYR N N 15 125.400 . . 1 . . . . 7 Y N . 25626 1 24 . 1 1 8 8 ILE H H 1 8.911 . . 1 . . . . 8 I HN . 25626 1 25 . 1 1 8 8 ILE C C 13 175.600 . . 1 . . . . 8 I C . 25626 1 26 . 1 1 8 8 ILE CA C 13 60.470 . . 1 . . . . 8 I CA . 25626 1 27 . 1 1 8 8 ILE CB C 13 38.180 . . 1 . . . . 8 I CB . 25626 1 28 . 1 1 8 8 ILE N N 15 122.800 . . 1 . . . . 8 I N . 25626 1 29 . 1 1 9 9 LEU H H 1 9.014 . . 1 . . . . 9 L HN . 25626 1 30 . 1 1 9 9 LEU C C 13 175.600 . . 1 . . . . 9 L C . 25626 1 31 . 1 1 9 9 LEU CA C 13 52.390 . . 1 . . . . 9 L CA . 25626 1 32 . 1 1 9 9 LEU CB C 13 44.380 . . 1 . . . . 9 L CB . 25626 1 33 . 1 1 9 9 LEU N N 15 127.200 . . 1 . . . . 9 L N . 25626 1 34 . 1 1 10 10 LYS H H 1 9.319 . . 1 . . . . 10 K HN . 25626 1 35 . 1 1 10 10 LYS C C 13 173.800 . . 1 . . . . 10 K C . 25626 1 36 . 1 1 10 10 LYS CA C 13 54.940 . . 1 . . . . 10 K CA . 25626 1 37 . 1 1 10 10 LYS CB C 13 36.450 . . 1 . . . . 10 K CB . 25626 1 38 . 1 1 10 10 LYS N N 15 120.900 . . 1 . . . . 10 K N . 25626 1 39 . 1 1 11 11 LEU H H 1 8.459 . . 1 . . . . 11 L HN . 25626 1 40 . 1 1 11 11 LEU C C 13 173.800 . . 1 . . . . 11 L C . 25626 1 41 . 1 1 11 11 LEU CA C 13 52.740 . . 1 . . . . 11 L CA . 25626 1 42 . 1 1 11 11 LEU CB C 13 45.150 . . 1 . . . . 11 L CB . 25626 1 43 . 1 1 11 11 LEU N N 15 124.400 . . 1 . . . . 11 L N . 25626 1 44 . 1 1 12 12 TYR H H 1 9.547 . . 1 . . . . 12 Y HN . 25626 1 45 . 1 1 12 12 TYR C C 13 175.900 . . 1 . . . . 12 Y C . 25626 1 46 . 1 1 12 12 TYR CA C 13 56.440 . . 1 . . . . 12 Y CA . 25626 1 47 . 1 1 12 12 TYR CB C 13 39.070 . . 1 . . . . 12 Y CB . 25626 1 48 . 1 1 12 12 TYR N N 15 127.200 . . 1 . . . . 12 Y N . 25626 1 49 . 1 1 13 13 VAL H H 1 9.193 . . 1 . . . . 13 V HN . 25626 1 50 . 1 1 13 13 VAL C C 13 173.900 . . 1 . . . . 13 V C . 25626 1 51 . 1 1 13 13 VAL CA C 13 58.650 . . 1 . . . . 13 V CA . 25626 1 52 . 1 1 13 13 VAL CB C 13 36.050 . . 1 . . . . 13 V CB . 25626 1 53 . 1 1 13 13 VAL N N 15 114.900 . . 1 . . . . 13 V N . 25626 1 54 . 1 1 14 14 ALA H H 1 8.347 . . 1 . . . . 14 A HN . 25626 1 55 . 1 1 14 14 ALA C C 13 176.300 . . 1 . . . . 14 A C . 25626 1 56 . 1 1 14 14 ALA CA C 13 50.100 . . 1 . . . . 14 A CA . 25626 1 57 . 1 1 14 14 ALA CB C 13 18.780 . . 1 . . . . 14 A CB . 25626 1 58 . 1 1 14 14 ALA N N 15 124.100 . . 1 . . . . 14 A N . 25626 1 59 . 1 1 15 15 GLY H H 1 8.644 . . 1 . . . . 15 G HN . 25626 1 60 . 1 1 15 15 GLY C C 13 172.300 . . 1 . . . . 15 G C . 25626 1 61 . 1 1 15 15 GLY CA C 13 47.800 . . 1 . . . . 15 G CA . 25626 1 62 . 1 1 15 15 GLY N N 15 113.800 . . 1 . . . . 15 G N . 25626 1 63 . 1 1 16 16 ASN H H 1 8.474 . . 1 . . . . 16 N HN . 25626 1 64 . 1 1 16 16 ASN C C 13 175.600 . . 1 . . . . 16 N C . 25626 1 65 . 1 1 16 16 ASN CA C 13 51.630 . . 1 . . . . 16 N CA . 25626 1 66 . 1 1 16 16 ASN CB C 13 38.060 . . 1 . . . . 16 N CB . 25626 1 67 . 1 1 16 16 ASN N N 15 122.300 . . 1 . . . . 16 N N . 25626 1 68 . 1 1 17 17 THR H H 1 7.910 . . 1 . . . . 17 T HN . 25626 1 69 . 1 1 17 17 THR CA C 13 60.960 . . 1 . . . . 17 T CA . 25626 1 70 . 1 1 17 17 THR CB C 13 69.200 . . 1 . . . . 17 T CB . 25626 1 71 . 1 1 17 17 THR N N 15 113.900 . . 1 . . . . 17 T N . 25626 1 72 . 1 1 20 20 SER C C 13 174.700 . . 1 . . . . 20 S C . 25626 1 73 . 1 1 21 21 VAL H H 1 8.174 . . 1 . . . . 21 V HN . 25626 1 74 . 1 1 21 21 VAL C C 13 178.700 . . 1 . . . . 21 V C . 25626 1 75 . 1 1 21 21 VAL CA C 13 66.610 . . 1 . . . . 21 V CA . 25626 1 76 . 1 1 21 21 VAL CB C 13 31.920 . . 1 . . . . 21 V CB . 25626 1 77 . 1 1 21 21 VAL N N 15 122.700 . . 1 . . . . 21 V N . 25626 1 78 . 1 1 22 22 ARG H H 1 8.171 . . 1 . . . . 22 R HN . 25626 1 79 . 1 1 22 22 ARG C C 13 179.300 . . 1 . . . . 22 R C . 25626 1 80 . 1 1 22 22 ARG CA C 13 59.470 . . 1 . . . . 22 R CA . 25626 1 81 . 1 1 22 22 ARG CB C 13 30.630 . . 1 . . . . 22 R CB . 25626 1 82 . 1 1 22 22 ARG N N 15 118.300 . . 1 . . . . 22 R N . 25626 1 83 . 1 1 23 23 ALA H H 1 7.469 . . 1 . . . . 23 A HN . 25626 1 84 . 1 1 23 23 ALA C C 13 178.800 . . 1 . . . . 23 A C . 25626 1 85 . 1 1 23 23 ALA CA C 13 54.860 . . 1 . . . . 23 A CA . 25626 1 86 . 1 1 23 23 ALA CB C 13 19.240 . . 1 . . . . 23 A CB . 25626 1 87 . 1 1 23 23 ALA N N 15 122.600 . . 1 . . . . 23 A N . 25626 1 88 . 1 1 24 24 LEU H H 1 8.091 . . 1 . . . . 24 L HN . 25626 1 89 . 1 1 24 24 LEU C C 13 177.900 . . 1 . . . . 24 L C . 25626 1 90 . 1 1 24 24 LEU CA C 13 58.580 . . 1 . . . . 24 L CA . 25626 1 91 . 1 1 24 24 LEU CB C 13 42.000 . . 1 . . . . 24 L CB . 25626 1 92 . 1 1 24 24 LEU N N 15 118.800 . . 1 . . . . 24 L N . 25626 1 93 . 1 1 25 25 LYS H H 1 8.226 . . 1 . . . . 25 K HN . 25626 1 94 . 1 1 25 25 LYS C C 13 179.900 . . 1 . . . . 25 K C . 25626 1 95 . 1 1 25 25 LYS CA C 13 59.900 . . 1 . . . . 25 K CA . 25626 1 96 . 1 1 25 25 LYS CB C 13 32.630 . . 1 . . . . 25 K CB . 25626 1 97 . 1 1 25 25 LYS N N 15 117.500 . . 1 . . . . 25 K N . 25626 1 98 . 1 1 26 26 THR H H 1 8.053 . . 1 . . . . 26 T HN . 25626 1 99 . 1 1 26 26 THR C C 13 175.700 . . 1 . . . . 26 T C . 25626 1 100 . 1 1 26 26 THR CA C 13 67.000 . . 1 . . . . 26 T CA . 25626 1 101 . 1 1 26 26 THR CB C 13 68.860 . . 1 . . . . 26 T CB . 25626 1 102 . 1 1 26 26 THR N N 15 117.100 . . 1 . . . . 26 T N . 25626 1 103 . 1 1 27 27 LEU H H 1 8.332 . . 1 . . . . 27 L HN . 25626 1 104 . 1 1 27 27 LEU C C 13 178.600 . . 1 . . . . 27 L C . 25626 1 105 . 1 1 27 27 LEU CA C 13 57.540 . . 1 . . . . 27 L CA . 25626 1 106 . 1 1 27 27 LEU CB C 13 41.380 . . 1 . . . . 27 L CB . 25626 1 107 . 1 1 27 27 LEU N N 15 121.600 . . 1 . . . . 27 L N . 25626 1 108 . 1 1 28 28 LYS H H 1 8.687 . . 1 . . . . 28 K HN . 25626 1 109 . 1 1 28 28 LYS C C 13 178.800 . . 1 . . . . 28 K C . 25626 1 110 . 1 1 28 28 LYS CA C 13 60.610 . . 1 . . . . 28 K CA . 25626 1 111 . 1 1 28 28 LYS CB C 13 32.030 . . 1 . . . . 28 K CB . 25626 1 112 . 1 1 28 28 LYS N N 15 116.900 . . 1 . . . . 28 K N . 25626 1 113 . 1 1 29 29 ASN H H 1 7.490 . . 1 . . . . 29 N HN . 25626 1 114 . 1 1 29 29 ASN C C 13 177.200 . . 1 . . . . 29 N C . 25626 1 115 . 1 1 29 29 ASN CA C 13 57.250 . . 1 . . . . 29 N CA . 25626 1 116 . 1 1 29 29 ASN CB C 13 40.140 . . 1 . . . . 29 N CB . 25626 1 117 . 1 1 29 29 ASN N N 15 115.500 . . 1 . . . . 29 N N . 25626 1 118 . 1 1 30 30 ILE H H 1 7.839 . . 1 . . . . 30 I HN . 25626 1 119 . 1 1 30 30 ILE C C 13 178.300 . . 1 . . . . 30 I C . 25626 1 120 . 1 1 30 30 ILE CA C 13 65.430 . . 1 . . . . 30 I CA . 25626 1 121 . 1 1 30 30 ILE CB C 13 38.810 . . 1 . . . . 30 I CB . 25626 1 122 . 1 1 30 30 ILE N N 15 119.000 . . 1 . . . . 30 I N . 25626 1 123 . 1 1 31 31 LEU H H 1 8.512 . . 1 . . . . 31 L HN . 25626 1 124 . 1 1 31 31 LEU CA C 13 58.130 . . 1 . . . . 31 L CA . 25626 1 125 . 1 1 31 31 LEU CB C 13 40.090 . . 1 . . . . 31 L CB . 25626 1 126 . 1 1 31 31 LEU N N 15 118.400 . . 1 . . . . 31 L N . 25626 1 127 . 1 1 39 39 TYR CA C 13 56.040 . . 1 . . . . 39 Y CA . 25626 1 128 . 1 1 39 39 TYR CB C 13 42.330 . . 1 . . . . 39 Y CB . 25626 1 129 . 1 1 40 40 ALA H H 1 8.795 . . 1 . . . . 40 A HN . 25626 1 130 . 1 1 40 40 ALA C C 13 174.900 . . 1 . . . . 40 A C . 25626 1 131 . 1 1 40 40 ALA CA C 13 50.910 . . 1 . . . . 40 A CA . 25626 1 132 . 1 1 40 40 ALA CB C 13 21.350 . . 1 . . . . 40 A CB . 25626 1 133 . 1 1 40 40 ALA N N 15 124.700 . . 1 . . . . 40 A N . 25626 1 134 . 1 1 41 41 LEU H H 1 8.602 . . 1 . . . . 41 L HN . 25626 1 135 . 1 1 41 41 LEU C C 13 175.800 . . 1 . . . . 41 L C . 25626 1 136 . 1 1 41 41 LEU CA C 13 53.810 . . 1 . . . . 41 L CA . 25626 1 137 . 1 1 41 41 LEU CB C 13 45.280 . . 1 . . . . 41 L CB . 25626 1 138 . 1 1 41 41 LEU N N 15 122.800 . . 1 . . . . 41 L N . 25626 1 139 . 1 1 42 42 LYS H H 1 9.041 . . 1 . . . . 42 K HN . 25626 1 140 . 1 1 42 42 LYS C C 13 174.100 . . 1 . . . . 42 K C . 25626 1 141 . 1 1 42 42 LYS CA C 13 54.470 . . 1 . . . . 42 K CA . 25626 1 142 . 1 1 42 42 LYS CB C 13 34.130 . . 1 . . . . 42 K CB . 25626 1 143 . 1 1 42 42 LYS N N 15 128.700 . . 1 . . . . 42 K N . 25626 1 144 . 1 1 43 43 VAL H H 1 8.582 . . 1 . . . . 43 V HN . 25626 1 145 . 1 1 43 43 VAL C C 13 175.700 . . 1 . . . . 43 V C . 25626 1 146 . 1 1 43 43 VAL CA C 13 61.970 . . 1 . . . . 43 V CA . 25626 1 147 . 1 1 43 43 VAL CB C 13 32.840 . . 1 . . . . 43 V CB . 25626 1 148 . 1 1 43 43 VAL N N 15 124.700 . . 1 . . . . 43 V N . 25626 1 149 . 1 1 44 44 ILE H H 1 9.159 . . 1 . . . . 44 I HN . 25626 1 150 . 1 1 44 44 ILE C C 13 173.700 . . 1 . . . . 44 I C . 25626 1 151 . 1 1 44 44 ILE CA C 13 58.870 . . 1 . . . . 44 I CA . 25626 1 152 . 1 1 44 44 ILE CB C 13 39.170 . . 1 . . . . 44 I CB . 25626 1 153 . 1 1 44 44 ILE N N 15 130.800 . . 1 . . . . 44 I N . 25626 1 154 . 1 1 45 45 ASP H H 1 8.949 . . 1 . . . . 45 D HN . 25626 1 155 . 1 1 45 45 ASP C C 13 178.700 . . 1 . . . . 45 D C . 25626 1 156 . 1 1 45 45 ASP CA C 13 51.900 . . 1 . . . . 45 D CA . 25626 1 157 . 1 1 45 45 ASP CB C 13 40.960 . . 1 . . . . 45 D CB . 25626 1 158 . 1 1 45 45 ASP N N 15 126.900 . . 1 . . . . 45 D N . 25626 1 159 . 1 1 46 46 VAL H H 1 9.403 . . 1 . . . . 46 V HN . 25626 1 160 . 1 1 46 46 VAL C C 13 177.100 . . 1 . . . . 46 V C . 25626 1 161 . 1 1 46 46 VAL CA C 13 63.070 . . 1 . . . . 46 V CA . 25626 1 162 . 1 1 46 46 VAL CB C 13 30.820 . . 1 . . . . 46 V CB . 25626 1 163 . 1 1 46 46 VAL N N 15 121.200 . . 1 . . . . 46 V N . 25626 1 164 . 1 1 47 47 LEU H H 1 8.676 . . 1 . . . . 47 L HN . 25626 1 165 . 1 1 47 47 LEU C C 13 179.200 . . 1 . . . . 47 L C . 25626 1 166 . 1 1 47 47 LEU CA C 13 56.370 . . 1 . . . . 47 L CA . 25626 1 167 . 1 1 47 47 LEU CB C 13 40.920 . . 1 . . . . 47 L CB . 25626 1 168 . 1 1 47 47 LEU N N 15 120.300 . . 1 . . . . 47 L N . 25626 1 169 . 1 1 48 48 LYS H H 1 7.191 . . 1 . . . . 48 K HN . 25626 1 170 . 1 1 48 48 LYS CA C 13 56.880 . . 1 . . . . 48 K CA . 25626 1 171 . 1 1 48 48 LYS CB C 13 33.890 . . 1 . . . . 48 K CB . 25626 1 172 . 1 1 48 48 LYS N N 15 118.100 . . 1 . . . . 48 K N . 25626 1 173 . 1 1 50 50 PRO C C 13 179.500 . . 1 . . . . 50 P C . 25626 1 174 . 1 1 50 50 PRO CA C 13 65.280 . . 1 . . . . 50 P CA . 25626 1 175 . 1 1 50 50 PRO CB C 13 31.340 . . 1 . . . . 50 P CB . 25626 1 176 . 1 1 51 51 GLN H H 1 8.839 . . 1 . . . . 51 Q HN . 25626 1 177 . 1 1 51 51 GLN C C 13 178.400 . . 1 . . . . 51 Q C . 25626 1 178 . 1 1 51 51 GLN CA C 13 58.650 . . 1 . . . . 51 Q CA . 25626 1 179 . 1 1 51 51 GLN CB C 13 27.360 . . 1 . . . . 51 Q CB . 25626 1 180 . 1 1 51 51 GLN N N 15 119.600 . . 1 . . . . 51 Q N . 25626 1 181 . 1 1 52 52 LEU H H 1 7.525 . . 1 . . . . 52 L HN . 25626 1 182 . 1 1 52 52 LEU C C 13 178.700 . . 1 . . . . 52 L C . 25626 1 183 . 1 1 52 52 LEU CA C 13 56.970 . . 1 . . . . 52 L CA . 25626 1 184 . 1 1 52 52 LEU CB C 13 41.350 . . 1 . . . . 52 L CB . 25626 1 185 . 1 1 52 52 LEU N N 15 120.000 . . 1 . . . . 52 L N . 25626 1 186 . 1 1 53 53 ALA H H 1 7.222 . . 1 . . . . 53 A HN . 25626 1 187 . 1 1 53 53 ALA C C 13 178.800 . . 1 . . . . 53 A C . 25626 1 188 . 1 1 53 53 ALA CA C 13 54.670 . . 1 . . . . 53 A CA . 25626 1 189 . 1 1 53 53 ALA CB C 13 18.290 . . 1 . . . . 53 A CB . 25626 1 190 . 1 1 53 53 ALA N N 15 119.700 . . 1 . . . . 53 A N . 25626 1 191 . 1 1 54 54 GLU H H 1 7.624 . . 1 . . . . 54 E HN . 25626 1 192 . 1 1 54 54 GLU C C 13 180.100 . . 1 . . . . 54 E C . 25626 1 193 . 1 1 54 54 GLU CA C 13 58.930 . . 1 . . . . 54 E CA . 25626 1 194 . 1 1 54 54 GLU CB C 13 29.520 . . 1 . . . . 54 E CB . 25626 1 195 . 1 1 54 54 GLU N N 15 117.200 . . 1 . . . . 54 E N . 25626 1 196 . 1 1 55 55 GLU H H 1 8.236 . . 1 . . . . 55 E HN . 25626 1 197 . 1 1 55 55 GLU C C 13 177.800 . . 1 . . . . 55 E C . 25626 1 198 . 1 1 55 55 GLU CA C 13 59.160 . . 1 . . . . 55 E CA . 25626 1 199 . 1 1 55 55 GLU CB C 13 29.620 . . 1 . . . . 55 E CB . 25626 1 200 . 1 1 55 55 GLU N N 15 120.900 . . 1 . . . . 55 E N . 25626 1 201 . 1 1 56 56 ASP H H 1 7.697 . . 1 . . . . 56 D HN . 25626 1 202 . 1 1 56 56 ASP C C 13 174.400 . . 1 . . . . 56 D C . 25626 1 203 . 1 1 56 56 ASP CA C 13 53.980 . . 1 . . . . 56 D CA . 25626 1 204 . 1 1 56 56 ASP CB C 13 39.770 . . 1 . . . . 56 D CB . 25626 1 205 . 1 1 56 56 ASP N N 15 116.700 . . 1 . . . . 56 D N . 25626 1 206 . 1 1 57 57 LYS H H 1 7.643 . . 1 . . . . 57 K HN . 25626 1 207 . 1 1 57 57 LYS C C 13 175.300 . . 1 . . . . 57 K C . 25626 1 208 . 1 1 57 57 LYS CA C 13 56.640 . . 1 . . . . 57 K CA . 25626 1 209 . 1 1 57 57 LYS CB C 13 29.070 . . 1 . . . . 57 K CB . 25626 1 210 . 1 1 57 57 LYS N N 15 117.200 . . 1 . . . . 57 K N . 25626 1 211 . 1 1 58 58 ILE H H 1 8.134 . . 1 . . . . 58 I HN . 25626 1 212 . 1 1 58 58 ILE C C 13 176.000 . . 1 . . . . 58 I C . 25626 1 213 . 1 1 58 58 ILE CA C 13 58.340 . . 1 . . . . 58 I CA . 25626 1 214 . 1 1 58 58 ILE CB C 13 35.370 . . 1 . . . . 58 I CB . 25626 1 215 . 1 1 58 58 ILE N N 15 120.200 . . 1 . . . . 58 I N . 25626 1 216 . 1 1 59 59 LEU H H 1 8.424 . . 1 . . . . 59 L HN . 25626 1 217 . 1 1 59 59 LEU C C 13 176.200 . . 1 . . . . 59 L C . 25626 1 218 . 1 1 59 59 LEU CA C 13 54.990 . . 1 . . . . 59 L CA . 25626 1 219 . 1 1 59 59 LEU CB C 13 42.850 . . 1 . . . . 59 L CB . 25626 1 220 . 1 1 59 59 LEU N N 15 128.100 . . 1 . . . . 59 L N . 25626 1 221 . 1 1 60 60 ALA H H 1 7.654 . . 1 . . . . 60 A HN . 25626 1 222 . 1 1 60 60 ALA C C 13 175.900 . . 1 . . . . 60 A C . 25626 1 223 . 1 1 60 60 ALA CA C 13 51.250 . . 1 . . . . 60 A CA . 25626 1 224 . 1 1 60 60 ALA CB C 13 21.790 . . 1 . . . . 60 A CB . 25626 1 225 . 1 1 60 60 ALA N N 15 121.500 . . 1 . . . . 60 A N . 25626 1 226 . 1 1 61 61 THR H H 1 8.310 . . 1 . . . . 61 T HN . 25626 1 227 . 1 1 61 61 THR CA C 13 57.950 . . 1 . . . . 61 T CA . 25626 1 228 . 1 1 61 61 THR CB C 13 70.990 . . 1 . . . . 61 T CB . 25626 1 229 . 1 1 61 61 THR N N 15 109.100 . . 1 . . . . 61 T N . 25626 1 230 . 1 1 63 63 THR C C 13 171.000 . . 1 . . . . 63 T C . 25626 1 231 . 1 1 63 63 THR CA C 13 62.830 . . 1 . . . . 63 T CA . 25626 1 232 . 1 1 63 63 THR CB C 13 73.370 . . 1 . . . . 63 T CB . 25626 1 233 . 1 1 64 64 LEU H H 1 9.505 . . 1 . . . . 64 L HN . 25626 1 234 . 1 1 64 64 LEU C C 13 173.500 . . 1 . . . . 64 L C . 25626 1 235 . 1 1 64 64 LEU CA C 13 53.320 . . 1 . . . . 64 L CA . 25626 1 236 . 1 1 64 64 LEU CB C 13 46.120 . . 1 . . . . 64 L CB . 25626 1 237 . 1 1 64 64 LEU N N 15 130.800 . . 1 . . . . 64 L N . 25626 1 238 . 1 1 65 65 ALA H H 1 9.395 . . 1 . . . . 65 A HN . 25626 1 239 . 1 1 65 65 ALA C C 13 175.300 . . 1 . . . . 65 A C . 25626 1 240 . 1 1 65 65 ALA CA C 13 50.520 . . 1 . . . . 65 A CA . 25626 1 241 . 1 1 65 65 ALA CB C 13 22.730 . . 1 . . . . 65 A CB . 25626 1 242 . 1 1 65 65 ALA N N 15 127.400 . . 1 . . . . 65 A N . 25626 1 243 . 1 1 66 66 LYS H H 1 9.039 . . 1 . . . . 66 K HN . 25626 1 244 . 1 1 66 66 LYS C C 13 176.000 . . 1 . . . . 66 K C . 25626 1 245 . 1 1 66 66 LYS CA C 13 56.330 . . 1 . . . . 66 K CA . 25626 1 246 . 1 1 66 66 LYS CB C 13 31.020 . . 1 . . . . 66 K CB . 25626 1 247 . 1 1 66 66 LYS N N 15 124.200 . . 1 . . . . 66 K N . 25626 1 248 . 1 1 67 67 VAL H H 1 8.796 . . 1 . . . . 67 V HN . 25626 1 249 . 1 1 67 67 VAL C C 13 173.600 . . 1 . . . . 67 V C . 25626 1 250 . 1 1 67 67 VAL CA C 13 61.440 . . 1 . . . . 67 V CA . 25626 1 251 . 1 1 67 67 VAL CB C 13 32.260 . . 1 . . . . 67 V CB . 25626 1 252 . 1 1 67 67 VAL N N 15 118.900 . . 1 . . . . 67 V N . 25626 1 253 . 1 1 68 68 LEU H H 1 7.295 . . 1 . . . . 68 L HN . 25626 1 254 . 1 1 68 68 LEU CA C 13 52.950 . . 1 . . . . 68 L CA . 25626 1 255 . 1 1 68 68 LEU CB C 13 47.020 . . 1 . . . . 68 L CB . 25626 1 256 . 1 1 68 68 LEU N N 15 120.300 . . 1 . . . . 68 L N . 25626 1 257 . 1 1 75 75 ILE C C 13 174.700 . . 1 . . . . 75 I C . 25626 1 258 . 1 1 75 75 ILE CA C 13 60.970 . . 1 . . . . 75 I CA . 25626 1 259 . 1 1 75 75 ILE CB C 13 37.590 . . 1 . . . . 75 I CB . 25626 1 260 . 1 1 76 76 ILE H H 1 8.243 . . 1 . . . . 76 I HN . 25626 1 261 . 1 1 76 76 ILE C C 13 175.600 . . 1 . . . . 76 I C . 25626 1 262 . 1 1 76 76 ILE CA C 13 60.470 . . 1 . . . . 76 I CA . 25626 1 263 . 1 1 76 76 ILE CB C 13 39.060 . . 1 . . . . 76 I CB . 25626 1 264 . 1 1 76 76 ILE N N 15 125.300 . . 1 . . . . 76 I N . 25626 1 265 . 1 1 77 77 GLY H H 1 8.101 . . 1 . . . . 77 G HN . 25626 1 266 . 1 1 77 77 GLY C C 13 172.200 . . 1 . . . . 77 G C . 25626 1 267 . 1 1 77 77 GLY CA C 13 44.120 . . 1 . . . . 77 G CA . 25626 1 268 . 1 1 77 77 GLY N N 15 111.800 . . 1 . . . . 77 G N . 25626 1 269 . 1 1 78 78 ASP H H 1 8.033 . . 1 . . . . 78 D HN . 25626 1 270 . 1 1 78 78 ASP CA C 13 53.590 . . 1 . . . . 78 D CA . 25626 1 271 . 1 1 78 78 ASP CB C 13 40.830 . . 1 . . . . 78 D CB . 25626 1 272 . 1 1 78 78 ASP N N 15 118.700 . . 1 . . . . 78 D N . 25626 1 273 . 1 1 85 85 VAL C C 13 177.200 . . 1 . . . . 85 V C . 25626 1 274 . 1 1 85 85 VAL CA C 13 67.230 . . 1 . . . . 85 V CA . 25626 1 275 . 1 1 86 86 LEU H H 1 8.421 . . 1 . . . . 86 L HN . 25626 1 276 . 1 1 86 86 LEU C C 13 178.800 . . 1 . . . . 86 L C . 25626 1 277 . 1 1 86 86 LEU CA C 13 59.230 . . 1 . . . . 86 L CA . 25626 1 278 . 1 1 86 86 LEU CB C 13 42.040 . . 1 . . . . 86 L CB . 25626 1 279 . 1 1 86 86 LEU N N 15 121.200 . . 1 . . . . 86 L N . 25626 1 280 . 1 1 87 87 ILE H H 1 7.991 . . 1 . . . . 87 I HN . 25626 1 281 . 1 1 87 87 ILE C C 13 178.400 . . 1 . . . . 87 I C . 25626 1 282 . 1 1 87 87 ILE CA C 13 65.430 . . 1 . . . . 87 I CA . 25626 1 283 . 1 1 87 87 ILE CB C 13 38.350 . . 1 . . . . 87 I CB . 25626 1 284 . 1 1 87 87 ILE N N 15 118.200 . . 1 . . . . 87 I N . 25626 1 285 . 1 1 88 88 ALA H H 1 7.812 . . 1 . . . . 88 A HN . 25626 1 286 . 1 1 88 88 ALA C C 13 181.400 . . 1 . . . . 88 A C . 25626 1 287 . 1 1 88 88 ALA CA C 13 55.380 . . 1 . . . . 88 A CA . 25626 1 288 . 1 1 88 88 ALA CB C 13 18.250 . . 1 . . . . 88 A CB . 25626 1 289 . 1 1 88 88 ALA N N 15 121.800 . . 1 . . . . 88 A N . 25626 1 290 . 1 1 89 89 LEU H H 1 8.701 . . 1 . . . . 89 L HN . 25626 1 291 . 1 1 89 89 LEU CA C 13 57.310 . . 1 . . . . 89 L CA . 25626 1 292 . 1 1 89 89 LEU CB C 13 41.680 . . 1 . . . . 89 L CB . 25626 1 293 . 1 1 89 89 LEU N N 15 118.000 . . 1 . . . . 89 L N . 25626 1 294 . 1 1 96 96 LEU C C 13 178.600 . . 1 . . . . 96 L C . 25626 1 295 . 1 1 97 97 GLN H H 1 8.030 . . 1 . . . . 97 Q HN . 25626 1 296 . 1 1 97 97 GLN C C 13 176.700 . . 1 . . . . 97 Q C . 25626 1 297 . 1 1 97 97 GLN CA C 13 56.970 . . 1 . . . . 97 Q CA . 25626 1 298 . 1 1 97 97 GLN CB C 13 29.290 . . 1 . . . . 97 Q CB . 25626 1 299 . 1 1 97 97 GLN N N 15 118.900 . . 1 . . . . 97 Q N . 25626 1 300 . 1 1 98 98 ASP H H 1 7.953 . . 1 . . . . 98 D HN . 25626 1 301 . 1 1 98 98 ASP C C 13 175.200 . . 1 . . . . 98 D C . 25626 1 302 . 1 1 98 98 ASP CA C 13 55.010 . . 1 . . . . 98 D CA . 25626 1 303 . 1 1 98 98 ASP CB C 13 41.060 . . 1 . . . . 98 D CB . 25626 1 304 . 1 1 98 98 ASP N N 15 119.700 . . 1 . . . . 98 D N . 25626 1 305 . 1 1 99 99 SER H H 1 8.181 . . 1 . . . . 99 S HN . 25626 1 306 . 1 1 99 99 SER C C 13 174.400 . . 1 . . . . 99 S C . 25626 1 307 . 1 1 99 99 SER CA C 13 58.590 . . 1 . . . . 99 S CA . 25626 1 308 . 1 1 99 99 SER CB C 13 64.270 . . 1 . . . . 99 S CB . 25626 1 309 . 1 1 99 99 SER N N 15 109.800 . . 1 . . . . 99 S N . 25626 1 310 . 1 1 100 100 ASP H H 1 8.325 . . 1 . . . . 100 D HN . 25626 1 311 . 1 1 100 100 ASP CA C 13 54.700 . . 1 . . . . 100 D CA . 25626 1 312 . 1 1 100 100 ASP CB C 13 41.330 . . 1 . . . . 100 D CB . 25626 1 313 . 1 1 100 100 ASP N N 15 122.700 . . 1 . . . . 100 D N . 25626 1 314 . 1 1 101 101 ASP C C 13 176.000 . . 1 . . . . 101 D C . 25626 1 315 . 1 1 101 101 ASP CA C 13 54.310 . . 1 . . . . 101 D CA . 25626 1 316 . 1 1 101 101 ASP CB C 13 41.040 . . 1 . . . . 101 D CB . 25626 1 317 . 1 1 102 102 PHE H H 1 8.079 . . 1 . . . . 102 F HN . 25626 1 318 . 1 1 102 102 PHE C C 13 175.200 . . 1 . . . . 102 F C . 25626 1 319 . 1 1 102 102 PHE CA C 13 57.850 . . 1 . . . . 102 F CA . 25626 1 320 . 1 1 102 102 PHE CB C 13 39.700 . . 1 . . . . 102 F CB . 25626 1 321 . 1 1 102 102 PHE N N 15 120.400 . . 1 . . . . 102 F N . 25626 1 322 . 1 1 103 103 ASP H H 1 8.214 . . 1 . . . . 103 D HN . 25626 1 323 . 1 1 103 103 ASP C C 13 175.400 . . 1 . . . . 103 D C . 25626 1 324 . 1 1 103 103 ASP CA C 13 53.920 . . 1 . . . . 103 D CA . 25626 1 325 . 1 1 103 103 ASP CB C 13 41.220 . . 1 . . . . 103 D CB . 25626 1 326 . 1 1 103 103 ASP N N 15 121.700 . . 1 . . . . 103 D N . 25626 1 327 . 1 1 104 104 TYR H H 1 7.977 . . 1 . . . . 104 Y HN . 25626 1 328 . 1 1 104 104 TYR C C 13 175.300 . . 1 . . . . 104 Y C . 25626 1 329 . 1 1 104 104 TYR CA C 13 58.180 . . 1 . . . . 104 Y CA . 25626 1 330 . 1 1 104 104 TYR CB C 13 38.800 . . 1 . . . . 104 Y CB . 25626 1 331 . 1 1 104 104 TYR N N 15 121.200 . . 1 . . . . 104 Y N . 25626 1 332 . 1 1 105 105 LYS H H 1 8.122 . . 1 . . . . 105 K HN . 25626 1 333 . 1 1 105 105 LYS C C 13 175.700 . . 1 . . . . 105 K C . 25626 1 334 . 1 1 105 105 LYS CA C 13 55.720 . . 1 . . . . 105 K CA . 25626 1 335 . 1 1 105 105 LYS CB C 13 33.540 . . 1 . . . . 105 K CB . 25626 1 336 . 1 1 105 105 LYS N N 15 123.800 . . 1 . . . . 105 K N . 25626 1 337 . 1 1 106 106 ASP H H 1 8.361 . . 1 . . . . 106 D HN . 25626 1 338 . 1 1 106 106 ASP CA C 13 54.330 . . 1 . . . . 106 D CA . 25626 1 339 . 1 1 106 106 ASP CB C 13 41.420 . . 1 . . . . 106 D CB . 25626 1 340 . 1 1 106 106 ASP N N 15 122.200 . . 1 . . . . 106 D N . 25626 1 stop_ save_