################################### # 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 26803 _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 $chem_shift_reference _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' . . . 26803 1 2 '3D HNCO' . . . 26803 1 3 '3D HNCA' . . . 26803 1 4 '3D HCACO' . . . 26803 1 5 '3D CBCA(CO)NH' . . . 26803 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 $NMRPipe . . 26803 1 2 $SPARKY . . 26803 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 GLN C C 13 175.901 0.054 . . . . . . 1 Q CO . 26803 1 2 . 1 1 3 3 GLN CA C 13 55.234 0.000 . . . . . . 1 Q CA . 26803 1 3 . 1 1 3 3 GLN CB C 13 30.730 0.000 . . . . . . 1 Q CB . 26803 1 4 . 1 1 4 4 LEU H H 1 8.674 0.031 . . . . . . 2 L H . 26803 1 5 . 1 1 4 4 LEU C C 13 176.102 0.000 . . . . . . 2 L CO . 26803 1 6 . 1 1 4 4 LEU CA C 13 56.574 0.021 . . . . . . 2 L CA . 26803 1 7 . 1 1 4 4 LEU CB C 13 43.454 0.021 . . . . . . 2 L CB . 26803 1 8 . 1 1 4 4 LEU N N 15 128.073 0.100 . . . . . . 2 L N . 26803 1 9 . 1 1 5 5 THR H H 1 8.368 0.068 . . . . . . 3 T H . 26803 1 10 . 1 1 5 5 THR C C 13 171.852 0.000 . . . . . . 3 T CO . 26803 1 11 . 1 1 5 5 THR CA C 13 60.983 0.007 . . . . . . 3 T CA . 26803 1 12 . 1 1 5 5 THR CB C 13 72.370 0.009 . . . . . . 3 T CB . 26803 1 13 . 1 1 5 5 THR N N 15 120.400 0.107 . . . . . . 3 T N . 26803 1 14 . 1 1 6 6 THR H H 1 8.617 0.018 . . . . . . 4 T H . 26803 1 15 . 1 1 6 6 THR C C 13 172.916 0.000 . . . . . . 4 T CO . 26803 1 16 . 1 1 6 6 THR CA C 13 59.243 0.000 . . . . . . 4 T CA . 26803 1 17 . 1 1 6 6 THR CB C 13 71.577 0.014 . . . . . . 4 T CB . 26803 1 18 . 1 1 6 6 THR N N 15 114.444 0.075 . . . . . . 4 T N . 26803 1 19 . 1 1 7 7 GLU H H 1 8.679 0.033 . . . . . . 5 E H . 26803 1 20 . 1 1 7 7 GLU C C 13 174.050 0.069 . . . . . . 5 E CO . 26803 1 21 . 1 1 7 7 GLU CA C 13 55.042 0.003 . . . . . . 5 E CA . 26803 1 22 . 1 1 7 7 GLU CB C 13 34.176 0.005 . . . . . . 5 E CB . 26803 1 23 . 1 1 7 7 GLU N N 15 124.301 0.043 . . . . . . 5 E N . 26803 1 24 . 1 1 8 8 SER H H 1 8.758 0.047 . . . . . . 6 S H . 26803 1 25 . 1 1 8 8 SER C C 13 173.462 0.058 . . . . . . 6 S CO . 26803 1 26 . 1 1 8 8 SER CA C 13 57.642 0.006 . . . . . . 6 S CA . 26803 1 27 . 1 1 8 8 SER CB C 13 64.295 0.024 . . . . . . 6 S CB . 26803 1 28 . 1 1 8 8 SER N N 15 120.766 0.030 . . . . . . 6 S N . 26803 1 29 . 1 1 9 9 MET H H 1 9.260 0.000 . . . . . . 7 M H . 26803 1 30 . 1 1 9 9 MET C C 13 173.292 0.000 . . . . . . 7 M CO . 26803 1 31 . 1 1 9 9 MET CA C 13 51.613 0.006 . . . . . . 7 M CA . 26803 1 32 . 1 1 9 9 MET N N 15 124.343 0.041 . . . . . . 7 M N . 26803 1 33 . 1 1 10 10 PRO C C 13 173.123 0.031 . . . . . . 8 P CO . 26803 1 34 . 1 1 10 10 PRO CA C 13 63.788 0.000 . . . . . . 8 P CA . 26803 1 35 . 1 1 10 10 PRO CB C 13 34.243 0.000 . . . . . . 8 P CB . 26803 1 36 . 1 1 11 11 PHE H H 1 7.864 0.017 . . . . . . 9 F H . 26803 1 37 . 1 1 11 11 PHE C C 13 174.512 0.000 . . . . . . 9 F CO . 26803 1 38 . 1 1 11 11 PHE CA C 13 60.722 0.014 . . . . . . 9 F CA . 26803 1 39 . 1 1 11 11 PHE CB C 13 40.391 0.012 . . . . . . 9 F CB . 26803 1 40 . 1 1 11 11 PHE N N 15 114.623 0.072 . . . . . . 9 F N . 26803 1 41 . 1 1 12 12 ASN H H 1 7.648 0.125 . . . . . . 10 N H . 26803 1 42 . 1 1 12 12 ASN C C 13 173.642 0.000 . . . . . . 10 N CO . 26803 1 43 . 1 1 12 12 ASN CA C 13 51.918 0.020 . . . . . . 10 N CA . 26803 1 44 . 1 1 12 12 ASN CB C 13 40.382 0.011 . . . . . . 10 N CB . 26803 1 45 . 1 1 12 12 ASN N N 15 114.267 0.064 . . . . . . 10 N N . 26803 1 46 . 1 1 13 13 VAL H H 1 9.286 0.015 . . . . . . 11 V H . 26803 1 47 . 1 1 13 13 VAL C C 13 172.291 0.000 . . . . . . 11 V CO . 26803 1 48 . 1 1 13 13 VAL CA C 13 59.723 0.003 . . . . . . 11 V CA . 26803 1 49 . 1 1 13 13 VAL CB C 13 35.343 0.013 . . . . . . 11 V CB . 26803 1 50 . 1 1 13 13 VAL N N 15 125.819 0.069 . . . . . . 11 V N . 26803 1 51 . 1 1 14 14 ALA H H 1 8.080 0.135 . . . . . . 12 A H . 26803 1 52 . 1 1 14 14 ALA C C 13 176.944 0.000 . . . . . . 12 A CO . 26803 1 53 . 1 1 14 14 ALA CA C 13 51.270 0.018 . . . . . . 12 A CA . 26803 1 54 . 1 1 14 14 ALA CB C 13 18.879 0.018 . . . . . . 12 A CB . 26803 1 55 . 1 1 14 14 ALA N N 15 130.575 0.106 . . . . . . 12 A N . 26803 1 56 . 1 1 15 15 GLU H H 1 7.784 0.011 . . . . . . 13 E H . 26803 1 57 . 1 1 15 15 GLU C C 13 176.569 0.000 . . . . . . 13 E CO . 26803 1 58 . 1 1 15 15 GLU CA C 13 58.072 0.013 . . . . . . 13 E CA . 26803 1 59 . 1 1 15 15 GLU CB C 13 30.189 0.010 . . . . . . 13 E CB . 26803 1 60 . 1 1 15 15 GLU N N 15 119.123 0.016 . . . . . . 13 E N . 26803 1 61 . 1 1 16 16 GLY H H 1 9.194 0.000 . . . . . . 14 G H . 26803 1 62 . 1 1 16 16 GLY C C 13 175.124 0.000 . . . . . . 14 G CO . 26803 1 63 . 1 1 16 16 GLY CA C 13 44.416 0.018 . . . . . . 14 G CA . 26803 1 64 . 1 1 16 16 GLY N N 15 112.727 0.118 . . . . . . 14 G N . 26803 1 65 . 1 1 23 23 VAL C C 13 174.781 0.010 . . . . . . 21 V CO . 26803 1 66 . 1 1 23 23 VAL CA C 13 61.785 0.000 . . . . . . 21 V CA . 26803 1 67 . 1 1 23 23 VAL CB C 13 34.204 0.000 . . . . . . 21 V CB . 26803 1 68 . 1 1 24 24 HIS H H 1 8.907 0.077 . . . . . . 22 H H . 26803 1 69 . 1 1 24 24 HIS C C 13 174.498 0.000 . . . . . . 22 H CO . 26803 1 70 . 1 1 24 24 HIS CA C 13 54.164 0.014 . . . . . . 22 H CA . 26803 1 71 . 1 1 24 24 HIS CB C 13 33.868 0.006 . . . . . . 22 H CB . 26803 1 72 . 1 1 24 24 HIS N N 15 126.416 0.117 . . . . . . 22 H N . 26803 1 73 . 1 1 25 25 ASN H H 1 8.875 0.067 . . . . . . 23 N H . 26803 1 74 . 1 1 25 25 ASN C C 13 174.208 0.000 . . . . . . 23 N CO . 26803 1 75 . 1 1 25 25 ASN CA C 13 53.881 0.022 . . . . . . 23 N CA . 26803 1 76 . 1 1 25 25 ASN CB C 13 35.976 0.022 . . . . . . 23 N CB . 26803 1 77 . 1 1 25 25 ASN N N 15 114.574 0.073 . . . . . . 23 N N . 26803 1 78 . 1 1 26 26 LEU H H 1 8.171 0.000 . . . . . . 24 L H . 26803 1 79 . 1 1 26 26 LEU C C 13 176.450 0.000 . . . . . . 24 L CO . 26803 1 80 . 1 1 26 26 LEU CA C 13 54.301 0.027 . . . . . . 24 L CA . 26803 1 81 . 1 1 26 26 LEU N N 15 119.260 0.049 . . . . . . 24 L N . 26803 1 82 . 1 1 28 28 GLN C C 13 175.581 0.007 . . . . . . 26 Q CO . 26803 1 83 . 1 1 28 28 GLN CA C 13 56.093 0.000 . . . . . . 26 Q CA . 26803 1 84 . 1 1 29 29 GLN H H 1 8.313 0.073 . . . . . . 27 Q H . 26803 1 85 . 1 1 29 29 GLN C C 13 175.099 0.000 . . . . . . 27 Q CO . 26803 1 86 . 1 1 29 29 GLN CA C 13 56.231 0.005 . . . . . . 27 Q CA . 26803 1 87 . 1 1 29 29 GLN CB C 13 26.969 0.026 . . . . . . 27 Q CB . 26803 1 88 . 1 1 29 29 GLN N N 15 113.849 0.137 . . . . . . 27 Q N . 26803 1 89 . 1 1 30 30 LEU H H 1 8.005 0.031 . . . . . . 28 L H . 26803 1 90 . 1 1 30 30 LEU C C 13 176.268 0.000 . . . . . . 28 L CO . 26803 1 91 . 1 1 30 30 LEU CA C 13 55.211 0.000 . . . . . . 28 L CA . 26803 1 92 . 1 1 30 30 LEU CB C 13 45.133 0.024 . . . . . . 28 L CB . 26803 1 93 . 1 1 30 30 LEU N N 15 118.911 0.079 . . . . . . 28 L N . 26803 1 94 . 1 1 31 31 PHE H H 1 9.268 0.138 . . . . . . 29 F H . 26803 1 95 . 1 1 31 31 PHE C C 13 175.992 0.000 . . . . . . 29 F CO . 26803 1 96 . 1 1 31 31 PHE CA C 13 59.192 0.000 . . . . . . 29 F CA . 26803 1 97 . 1 1 31 31 PHE CB C 13 43.697 0.005 . . . . . . 29 F CB . 26803 1 98 . 1 1 31 31 PHE N N 15 119.690 0.092 . . . . . . 29 F N . 26803 1 99 . 1 1 32 32 GLY H H 1 8.056 0.419 . . . . . . 30 G H . 26803 1 100 . 1 1 32 32 GLY C C 13 169.831 0.013 . . . . . . 30 G CO . 26803 1 101 . 1 1 32 32 GLY CA C 13 45.873 0.021 . . . . . . 30 G CA . 26803 1 102 . 1 1 32 32 GLY N N 15 105.234 0.166 . . . . . . 30 G N . 26803 1 103 . 1 1 33 33 TYR H H 1 8.811 0.099 . . . . . . 31 Y H . 26803 1 104 . 1 1 33 33 TYR C C 13 174.952 0.000 . . . . . . 31 Y CO . 26803 1 105 . 1 1 33 33 TYR CA C 13 53.619 0.009 . . . . . . 31 Y CA . 26803 1 106 . 1 1 33 33 TYR CB C 13 43.726 0.016 . . . . . . 31 Y CB . 26803 1 107 . 1 1 33 33 TYR N N 15 115.992 0.084 . . . . . . 31 Y N . 26803 1 108 . 1 1 34 34 SER H H 1 9.126 0.009 . . . . . . 32 S H . 26803 1 109 . 1 1 34 34 SER C C 13 172.221 0.002 . . . . . . 32 S CO . 26803 1 110 . 1 1 34 34 SER CA C 13 57.715 0.007 . . . . . . 32 S CA . 26803 1 111 . 1 1 34 34 SER N N 15 116.601 0.020 . . . . . . 32 S N . 26803 1 112 . 1 1 35 35 TRP H H 1 7.833 0.103 . . . . . . 33 W H . 26803 1 113 . 1 1 35 35 TRP C C 13 176.493 0.005 . . . . . . 33 W CO . 26803 1 114 . 1 1 35 35 TRP CA C 13 56.276 0.001 . . . . . . 33 W CA . 26803 1 115 . 1 1 35 35 TRP N N 15 119.255 0.133 . . . . . . 33 W N . 26803 1 116 . 1 1 36 36 TYR H H 1 10.314 0.044 . . . . . . 34 Y H . 26803 1 117 . 1 1 36 36 TYR C C 13 174.939 0.018 . . . . . . 34 Y CO . 26803 1 118 . 1 1 36 36 TYR CA C 13 57.619 0.005 . . . . . . 34 Y CA . 26803 1 119 . 1 1 36 36 TYR N N 15 120.978 0.019 . . . . . . 34 Y N . 26803 1 120 . 1 1 37 37 LYS H H 1 8.726 0.018 . . . . . . 35 K H . 26803 1 121 . 1 1 37 37 LYS C C 13 175.481 0.000 . . . . . . 35 K CO . 26803 1 122 . 1 1 37 37 LYS CA C 13 57.065 0.007 . . . . . . 35 K CA . 26803 1 123 . 1 1 37 37 LYS CB C 13 33.335 0.005 . . . . . . 35 K CB . 26803 1 124 . 1 1 37 37 LYS N N 15 123.125 0.028 . . . . . . 35 K N . 26803 1 125 . 1 1 38 38 GLY H H 1 8.280 0.520 . . . . . . 36 G H . 26803 1 126 . 1 1 38 38 GLY C C 13 173.707 0.020 . . . . . . 36 G CO . 26803 1 127 . 1 1 38 38 GLY CA C 13 44.825 0.018 . . . . . . 36 G CA . 26803 1 128 . 1 1 38 38 GLY N N 15 116.139 0.027 . . . . . . 36 G N . 26803 1 129 . 1 1 39 39 GLU H H 1 8.831 0.007 . . . . . . 37 E H . 26803 1 130 . 1 1 39 39 GLU C C 13 173.692 0.000 . . . . . . 37 E CO . 26803 1 131 . 1 1 39 39 GLU CA C 13 57.052 0.016 . . . . . . 37 E CA . 26803 1 132 . 1 1 39 39 GLU CB C 13 30.652 0.002 . . . . . . 37 E CB . 26803 1 133 . 1 1 39 39 GLU N N 15 116.192 0.081 . . . . . . 37 E N . 26803 1 134 . 1 1 40 40 ARG H H 1 7.434 0.033 . . . . . . 38 R H . 26803 1 135 . 1 1 40 40 ARG C C 13 175.206 0.000 . . . . . . 38 R CO . 26803 1 136 . 1 1 40 40 ARG CA C 13 53.432 0.009 . . . . . . 38 R CA . 26803 1 137 . 1 1 40 40 ARG CB C 13 33.939 0.008 . . . . . . 38 R CB . 26803 1 138 . 1 1 40 40 ARG N N 15 115.148 0.048 . . . . . . 38 R N . 26803 1 139 . 1 1 41 41 VAL H H 1 8.512 0.000 . . . . . . 39 V H . 26803 1 140 . 1 1 41 41 VAL C C 13 176.879 0.000 . . . . . . 39 V CO . 26803 1 141 . 1 1 41 41 VAL CA C 13 63.590 0.030 . . . . . . 39 V CA . 26803 1 142 . 1 1 41 41 VAL N N 15 123.097 0.181 . . . . . . 39 V N . 26803 1 143 . 1 1 47 47 ILE C C 13 177.595 0.048 . . . . . . 45 I CO . 26803 1 144 . 1 1 47 47 ILE CA C 13 64.125 0.000 . . . . . . 45 I CA . 26803 1 145 . 1 1 48 48 VAL H H 1 7.605 0.005 . . . . . . 46 V H . 26803 1 146 . 1 1 48 48 VAL C C 13 172.186 0.002 . . . . . . 46 V CO . 26803 1 147 . 1 1 48 48 VAL CA C 13 60.000 0.014 . . . . . . 46 V CA . 26803 1 148 . 1 1 48 48 VAL N N 15 117.847 0.064 . . . . . . 46 V N . 26803 1 149 . 1 1 49 49 GLY H H 1 9.053 0.357 . . . . . . 47 G H . 26803 1 150 . 1 1 49 49 GLY C C 13 171.378 0.036 . . . . . . 47 G CO . 26803 1 151 . 1 1 49 49 GLY CA C 13 45.768 0.004 . . . . . . 47 G CA . 26803 1 152 . 1 1 49 49 GLY N N 15 117.468 0.090 . . . . . . 47 G N . 26803 1 153 . 1 1 50 50 TYR H H 1 9.514 0.142 . . . . . . 48 Y H . 26803 1 154 . 1 1 50 50 TYR C C 13 172.431 0.000 . . . . . . 48 Y CO . 26803 1 155 . 1 1 50 50 TYR CA C 13 56.832 0.038 . . . . . . 48 Y CA . 26803 1 156 . 1 1 50 50 TYR CB C 13 45.606 0.005 . . . . . . 48 Y CB . 26803 1 157 . 1 1 50 50 TYR N N 15 126.688 0.064 . . . . . . 48 Y N . 26803 1 158 . 1 1 51 51 ALA H H 1 7.380 0.054 . . . . . . 49 A H . 26803 1 159 . 1 1 51 51 ALA C C 13 175.933 0.000 . . . . . . 49 A CO . 26803 1 160 . 1 1 51 51 ALA CA C 13 50.421 0.010 . . . . . . 49 A CA . 26803 1 161 . 1 1 51 51 ALA CB C 13 19.331 0.005 . . . . . . 49 A CB . 26803 1 162 . 1 1 51 51 ALA N N 15 130.821 0.145 . . . . . . 49 A N . 26803 1 163 . 1 1 52 52 ILE H H 1 7.119 0.151 . . . . . . 50 I H . 26803 1 164 . 1 1 52 52 ILE C C 13 179.059 0.000 . . . . . . 50 I CO . 26803 1 165 . 1 1 52 52 ILE CA C 13 64.179 0.014 . . . . . . 50 I CA . 26803 1 166 . 1 1 52 52 ILE CB C 13 38.444 0.008 . . . . . . 50 I CB . 26803 1 167 . 1 1 52 52 ILE N N 15 123.042 0.052 . . . . . . 50 I N . 26803 1 168 . 1 1 53 53 GLY H H 1 9.299 0.286 . . . . . . 51 G H . 26803 1 169 . 1 1 53 53 GLY C C 13 175.232 0.011 . . . . . . 51 G CO . 26803 1 170 . 1 1 53 53 GLY CA C 13 47.032 0.026 . . . . . . 51 G CA . 26803 1 171 . 1 1 53 53 GLY N N 15 107.603 0.215 . . . . . . 51 G N . 26803 1 172 . 1 1 54 54 THR H H 1 6.727 0.070 . . . . . . 52 T H . 26803 1 173 . 1 1 54 54 THR C C 13 174.733 0.000 . . . . . . 52 T CO . 26803 1 174 . 1 1 54 54 THR CA C 13 60.499 0.014 . . . . . . 52 T CA . 26803 1 175 . 1 1 54 54 THR CB C 13 69.409 0.002 . . . . . . 52 T CB . 26803 1 176 . 1 1 54 54 THR N N 15 105.838 0.144 . . . . . . 52 T N . 26803 1 177 . 1 1 55 55 GLN H H 1 7.545 0.130 . . . . . . 53 Q H . 26803 1 178 . 1 1 55 55 GLN C C 13 174.249 2.194 . . . . . . 53 Q CO . 26803 1 179 . 1 1 55 55 GLN CA C 13 56.896 0.010 . . . . . . 53 Q CA . 26803 1 180 . 1 1 55 55 GLN CB C 13 28.200 0.005 . . . . . . 53 Q CB . 26803 1 181 . 1 1 55 55 GLN N N 15 117.996 0.033 . . . . . . 53 Q N . 26803 1 182 . 1 1 56 56 GLN H H 1 6.921 0.065 . . . . . . 54 Q H . 26803 1 183 . 1 1 56 56 GLN C C 13 174.663 0.000 . . . . . . 54 Q CO . 26803 1 184 . 1 1 56 56 GLN CA C 13 54.955 0.018 . . . . . . 54 Q CA . 26803 1 185 . 1 1 56 56 GLN CB C 13 31.730 0.003 . . . . . . 54 Q CB . 26803 1 186 . 1 1 56 56 GLN N N 15 115.997 0.049 . . . . . . 54 Q N . 26803 1 187 . 1 1 57 57 ALA H H 1 9.063 0.108 . . . . . . 55 A H . 26803 1 188 . 1 1 57 57 ALA C C 13 176.878 0.000 . . . . . . 55 A CO . 26803 1 189 . 1 1 57 57 ALA CA C 13 50.646 0.009 . . . . . . 55 A CA . 26803 1 190 . 1 1 57 57 ALA CB C 13 20.388 0.032 . . . . . . 55 A CB . 26803 1 191 . 1 1 57 57 ALA N N 15 132.254 0.131 . . . . . . 55 A N . 26803 1 192 . 1 1 58 58 THR H H 1 9.454 0.000 . . . . . . 56 T H . 26803 1 193 . 1 1 58 58 THR C C 13 171.775 0.000 . . . . . . 56 T CO . 26803 1 194 . 1 1 58 58 THR CA C 13 60.205 0.015 . . . . . . 56 T CA . 26803 1 195 . 1 1 58 58 THR N N 15 122.706 0.067 . . . . . . 56 T N . 26803 1 196 . 1 1 59 59 PRO CA C 13 63.371 0.001 . . . . . . 57 P CA . 26803 1 197 . 1 1 59 59 PRO CB C 13 32.266 0.000 . . . . . . 57 P CB . 26803 1 198 . 1 1 60 60 GLY H H 1 8.204 0.000 . . . . . . 58 G H . 26803 1 199 . 1 1 60 60 GLY CA C 13 44.637 0.006 . . . . . . 58 G CA . 26803 1 200 . 1 1 60 60 GLY N N 15 109.389 0.177 . . . . . . 58 G N . 26803 1 201 . 1 1 61 61 PRO C C 13 177.251 0.027 . . . . . . 59 P CO . 26803 1 202 . 1 1 61 61 PRO CA C 13 64.947 0.000 . . . . . . 59 P CA . 26803 1 203 . 1 1 61 61 PRO CB C 13 32.676 0.000 . . . . . . 59 P CB . 26803 1 204 . 1 1 62 62 ALA H H 1 8.112 0.109 . . . . . . 60 A H . 26803 1 205 . 1 1 62 62 ALA C C 13 176.459 0.000 . . . . . . 60 A CO . 26803 1 206 . 1 1 62 62 ALA CA C 13 51.096 0.014 . . . . . . 60 A CA . 26803 1 207 . 1 1 62 62 ALA CB C 13 18.604 0.006 . . . . . . 60 A CB . 26803 1 208 . 1 1 62 62 ALA N N 15 116.146 0.090 . . . . . . 60 A N . 26803 1 209 . 1 1 63 63 ASN H H 1 7.719 0.000 . . . . . . 61 N H . 26803 1 210 . 1 1 63 63 ASN C C 13 175.119 0.000 . . . . . . 61 N CO . 26803 1 211 . 1 1 63 63 ASN CA C 13 56.119 0.005 . . . . . . 61 N CA . 26803 1 212 . 1 1 63 63 ASN N N 15 120.197 0.037 . . . . . . 61 N N . 26803 1 213 . 1 1 64 64 SER C C 13 175.553 0.003 . . . . . . 62 S CO . 26803 1 214 . 1 1 64 64 SER CA C 13 58.680 0.000 . . . . . . 62 S CA . 26803 1 215 . 1 1 64 64 SER CB C 13 66.453 0.000 . . . . . . 62 S CB . 26803 1 216 . 1 1 65 65 GLY H H 1 8.589 0.211 . . . . . . 63 G H . 26803 1 217 . 1 1 65 65 GLY C C 13 174.373 0.013 . . . . . . 63 G CO . 26803 1 218 . 1 1 65 65 GLY CA C 13 46.057 0.001 . . . . . . 63 G CA . 26803 1 219 . 1 1 65 65 GLY N N 15 113.180 0.083 . . . . . . 63 G N . 26803 1 220 . 1 1 66 66 ARG H H 1 7.172 0.003 . . . . . . 64 R H . 26803 1 221 . 1 1 66 66 ARG C C 13 175.844 0.025 . . . . . . 64 R CO . 26803 1 222 . 1 1 66 66 ARG CA C 13 55.954 0.004 . . . . . . 64 R CA . 26803 1 223 . 1 1 66 66 ARG N N 15 117.450 0.074 . . . . . . 64 R N . 26803 1 224 . 1 1 67 67 GLU H H 1 8.192 0.040 . . . . . . 65 E H . 26803 1 225 . 1 1 67 67 GLU C C 13 176.699 0.000 . . . . . . 65 E CO . 26803 1 226 . 1 1 67 67 GLU CA C 13 56.610 0.006 . . . . . . 65 E CA . 26803 1 227 . 1 1 67 67 GLU CB C 13 29.159 0.009 . . . . . . 65 E CB . 26803 1 228 . 1 1 67 67 GLU N N 15 120.765 0.048 . . . . . . 65 E N . 26803 1 229 . 1 1 68 68 THR H H 1 9.228 0.021 . . . . . . 66 T H . 26803 1 230 . 1 1 68 68 THR C C 13 171.277 0.000 . . . . . . 66 T CO . 26803 1 231 . 1 1 68 68 THR CA C 13 61.885 0.018 . . . . . . 66 T CA . 26803 1 232 . 1 1 68 68 THR CB C 13 72.078 0.006 . . . . . . 66 T CB . 26803 1 233 . 1 1 68 68 THR N N 15 122.022 0.015 . . . . . . 66 T N . 26803 1 234 . 1 1 69 69 ILE H H 1 8.287 0.024 . . . . . . 67 I H . 26803 1 235 . 1 1 69 69 ILE C C 13 172.342 0.000 . . . . . . 67 I CO . 26803 1 236 . 1 1 69 69 ILE CA C 13 57.198 0.004 . . . . . . 67 I CA . 26803 1 237 . 1 1 69 69 ILE CB C 13 38.988 0.021 . . . . . . 67 I CB . 26803 1 238 . 1 1 69 69 ILE N N 15 125.178 0.087 . . . . . . 67 I N . 26803 1 239 . 1 1 70 70 TYR H H 1 8.231 0.000 . . . . . . 68 Y H . 26803 1 240 . 1 1 70 70 TYR C C 13 175.495 0.000 . . . . . . 68 Y CO . 26803 1 241 . 1 1 70 70 TYR CA C 13 56.438 0.004 . . . . . . 68 Y CA . 26803 1 242 . 1 1 70 70 TYR N N 15 125.769 0.070 . . . . . . 68 Y N . 26803 1 243 . 1 1 71 71 PRO C C 13 176.276 0.057 . . . . . . 69 P CO . 26803 1 244 . 1 1 71 71 PRO CA C 13 65.205 0.000 . . . . . . 69 P CA . 26803 1 245 . 1 1 71 71 PRO CB C 13 31.667 0.000 . . . . . . 69 P CB . 26803 1 246 . 1 1 72 72 ASN H H 1 7.286 0.011 . . . . . . 70 N H . 26803 1 247 . 1 1 72 72 ASN C C 13 174.495 0.000 . . . . . . 70 N CO . 26803 1 248 . 1 1 72 72 ASN CA C 13 52.480 0.017 . . . . . . 70 N CA . 26803 1 249 . 1 1 72 72 ASN CB C 13 36.871 0.017 . . . . . . 70 N CB . 26803 1 250 . 1 1 72 72 ASN N N 15 116.392 0.111 . . . . . . 70 N N . 26803 1 251 . 1 1 73 73 ALA H H 1 7.998 0.041 . . . . . . 71 A H . 26803 1 252 . 1 1 73 73 ALA C C 13 174.585 0.000 . . . . . . 71 A CO . 26803 1 253 . 1 1 73 73 ALA CA C 13 55.969 0.024 . . . . . . 71 A CA . 26803 1 254 . 1 1 73 73 ALA CB C 13 16.202 0.009 . . . . . . 71 A CB . 26803 1 255 . 1 1 73 73 ALA N N 15 114.156 0.079 . . . . . . 71 A N . 26803 1 256 . 1 1 74 74 SER H H 1 7.496 0.018 . . . . . . 72 S H . 26803 1 257 . 1 1 74 74 SER C C 13 171.434 0.000 . . . . . . 72 S CO . 26803 1 258 . 1 1 74 74 SER CA C 13 59.776 0.008 . . . . . . 72 S CA . 26803 1 259 . 1 1 74 74 SER CB C 13 64.460 0.008 . . . . . . 72 S CB . 26803 1 260 . 1 1 74 74 SER N N 15 113.017 0.066 . . . . . . 72 S N . 26803 1 261 . 1 1 75 75 LEU H H 1 7.747 0.098 . . . . . . 73 L H . 26803 1 262 . 1 1 75 75 LEU C C 13 173.848 0.011 . . . . . . 73 L CO . 26803 1 263 . 1 1 75 75 LEU CA C 13 52.694 0.007 . . . . . . 73 L CA . 26803 1 264 . 1 1 75 75 LEU N N 15 121.967 0.090 . . . . . . 73 L N . 26803 1 265 . 1 1 76 76 LEU H H 1 9.007 0.114 . . . . . . 74 L H . 26803 1 266 . 1 1 76 76 LEU C C 13 175.918 0.000 . . . . . . 74 L CO . 26803 1 267 . 1 1 76 76 LEU CA C 13 53.108 0.003 . . . . . . 74 L CA . 26803 1 268 . 1 1 76 76 LEU CB C 13 45.763 0.024 . . . . . . 74 L CB . 26803 1 269 . 1 1 76 76 LEU N N 15 129.479 0.161 . . . . . . 74 L N . 26803 1 270 . 1 1 77 77 ILE H H 1 8.737 0.006 . . . . . . 75 I H . 26803 1 271 . 1 1 77 77 ILE C C 13 174.942 0.000 . . . . . . 75 I CO . 26803 1 272 . 1 1 77 77 ILE CA C 13 61.343 0.024 . . . . . . 75 I CA . 26803 1 273 . 1 1 77 77 ILE CB C 13 39.024 0.009 . . . . . . 75 I CB . 26803 1 274 . 1 1 77 77 ILE N N 15 126.118 0.112 . . . . . . 75 I N . 26803 1 275 . 1 1 78 78 GLN H H 1 7.811 0.078 . . . . . . 76 Q H . 26803 1 276 . 1 1 78 78 GLN C C 13 173.671 0.000 . . . . . . 76 Q CO . 26803 1 277 . 1 1 78 78 GLN CA C 13 54.730 0.012 . . . . . . 76 Q CA . 26803 1 278 . 1 1 78 78 GLN CB C 13 32.324 0.011 . . . . . . 76 Q CB . 26803 1 279 . 1 1 78 78 GLN N N 15 122.530 0.023 . . . . . . 76 Q N . 26803 1 280 . 1 1 79 79 ASN H H 1 8.169 0.097 . . . . . . 77 N H . 26803 1 281 . 1 1 79 79 ASN C C 13 175.565 0.000 . . . . . . 77 N CO . 26803 1 282 . 1 1 79 79 ASN CA C 13 53.317 0.017 . . . . . . 77 N CA . 26803 1 283 . 1 1 79 79 ASN CB C 13 37.255 0.015 . . . . . . 77 N CB . 26803 1 284 . 1 1 79 79 ASN N N 15 116.690 0.028 . . . . . . 77 N N . 26803 1 285 . 1 1 80 80 VAL H H 1 7.951 0.030 . . . . . . 78 V H . 26803 1 286 . 1 1 80 80 VAL C C 13 177.079 0.000 . . . . . . 78 V CO . 26803 1 287 . 1 1 80 80 VAL CA C 13 62.579 0.003 . . . . . . 78 V CA . 26803 1 288 . 1 1 80 80 VAL CB C 13 33.286 0.011 . . . . . . 78 V CB . 26803 1 289 . 1 1 80 80 VAL N N 15 111.547 0.096 . . . . . . 78 V N . 26803 1 290 . 1 1 81 81 THR H H 1 9.530 0.118 . . . . . . 79 T H . 26803 1 291 . 1 1 81 81 THR C C 13 176.082 0.000 . . . . . . 79 T CO . 26803 1 292 . 1 1 81 81 THR CA C 13 59.510 0.008 . . . . . . 79 T CA . 26803 1 293 . 1 1 81 81 THR N N 15 114.666 0.157 . . . . . . 79 T N . 26803 1 294 . 1 1 82 82 GLN H H 1 9.242 0.000 . . . . . . 80 Q H . 26803 1 295 . 1 1 82 82 GLN C C 13 177.675 0.000 . . . . . . 80 Q CO . 26803 1 296 . 1 1 82 82 GLN CA C 13 59.920 0.004 . . . . . . 80 Q CA . 26803 1 297 . 1 1 82 82 GLN N N 15 120.590 0.019 . . . . . . 80 Q N . 26803 1 298 . 1 1 84 84 ASP C C 13 175.609 0.002 . . . . . . 82 D CO . 26803 1 299 . 1 1 84 84 ASP CA C 13 55.489 0.000 . . . . . . 82 D CA . 26803 1 300 . 1 1 84 84 ASP CB C 13 41.490 0.000 . . . . . . 82 D CB . 26803 1 301 . 1 1 85 85 THR H H 1 7.083 0.056 . . . . . . 83 T H . 26803 1 302 . 1 1 85 85 THR C C 13 173.118 0.000 . . . . . . 83 T CO . 26803 1 303 . 1 1 85 85 THR CA C 13 64.249 0.004 . . . . . . 83 T CA . 26803 1 304 . 1 1 85 85 THR CB C 13 70.365 0.005 . . . . . . 83 T CB . 26803 1 305 . 1 1 85 85 THR N N 15 116.430 0.066 . . . . . . 83 T N . 26803 1 306 . 1 1 86 86 GLY H H 1 7.770 0.186 . . . . . . 84 G H . 26803 1 307 . 1 1 86 86 GLY C C 13 171.053 0.023 . . . . . . 84 G CO . 26803 1 308 . 1 1 86 86 GLY CA C 13 44.515 0.005 . . . . . . 84 G CA . 26803 1 309 . 1 1 86 86 GLY N N 15 113.916 0.076 . . . . . . 84 G N . 26803 1 310 . 1 1 87 87 PHE H H 1 7.886 0.029 . . . . . . 85 F H . 26803 1 311 . 1 1 87 87 PHE C C 13 176.012 0.000 . . . . . . 85 F CO . 26803 1 312 . 1 1 87 87 PHE CA C 13 57.685 0.014 . . . . . . 85 F CA . 26803 1 313 . 1 1 87 87 PHE CB C 13 41.895 0.015 . . . . . . 85 F CB . 26803 1 314 . 1 1 87 87 PHE N N 15 116.334 0.040 . . . . . . 85 F N . 26803 1 315 . 1 1 88 88 TYR H H 1 9.017 0.026 . . . . . . 86 Y H . 26803 1 316 . 1 1 88 88 TYR C C 13 175.023 0.000 . . . . . . 86 Y CO . 26803 1 317 . 1 1 88 88 TYR CA C 13 59.085 0.004 . . . . . . 86 Y CA . 26803 1 318 . 1 1 88 88 TYR CB C 13 43.640 0.007 . . . . . . 86 Y CB . 26803 1 319 . 1 1 88 88 TYR N N 15 120.636 0.018 . . . . . . 86 Y N . 26803 1 320 . 1 1 89 89 THR H H 1 9.237 0.070 . . . . . . 87 T H . 26803 1 321 . 1 1 89 89 THR C C 13 171.000 0.001 . . . . . . 87 T CO . 26803 1 322 . 1 1 89 89 THR CA C 13 63.231 0.007 . . . . . . 87 T CA . 26803 1 323 . 1 1 89 89 THR N N 15 119.311 0.049 . . . . . . 87 T N . 26803 1 324 . 1 1 90 90 LEU H H 1 9.148 0.098 . . . . . . 88 L H . 26803 1 325 . 1 1 90 90 LEU C C 13 174.487 0.000 . . . . . . 88 L CO . 26803 1 326 . 1 1 90 90 LEU CA C 13 52.682 0.040 . . . . . . 88 L CA . 26803 1 327 . 1 1 90 90 LEU CB C 13 42.685 0.005 . . . . . . 88 L CB . 26803 1 328 . 1 1 90 90 LEU N N 15 132.752 0.167 . . . . . . 88 L N . 26803 1 329 . 1 1 91 91 GLN H H 1 9.395 0.048 . . . . . . 89 Q H . 26803 1 330 . 1 1 91 91 GLN C C 13 174.531 0.000 . . . . . . 89 Q CO . 26803 1 331 . 1 1 91 91 GLN CA C 13 54.057 0.022 . . . . . . 89 Q CA . 26803 1 332 . 1 1 91 91 GLN CB C 13 29.772 0.011 . . . . . . 89 Q CB . 26803 1 333 . 1 1 91 91 GLN N N 15 124.846 0.065 . . . . . . 89 Q N . 26803 1 334 . 1 1 92 92 VAL H H 1 9.285 0.081 . . . . . . 90 V H . 26803 1 335 . 1 1 92 92 VAL C C 13 173.778 0.000 . . . . . . 90 V CO . 26803 1 336 . 1 1 92 92 VAL CA C 13 61.009 0.010 . . . . . . 90 V CA . 26803 1 337 . 1 1 92 92 VAL CB C 13 32.872 0.013 . . . . . . 90 V CB . 26803 1 338 . 1 1 92 92 VAL N N 15 123.570 0.106 . . . . . . 90 V N . 26803 1 339 . 1 1 93 93 ILE H H 1 8.661 0.019 . . . . . . 91 I H . 26803 1 340 . 1 1 93 93 ILE C C 13 176.533 0.003 . . . . . . 91 I CO . 26803 1 341 . 1 1 93 93 ILE CA C 13 58.669 0.013 . . . . . . 91 I CA . 26803 1 342 . 1 1 93 93 ILE N N 15 126.288 0.141 . . . . . . 91 I N . 26803 1 343 . 1 1 94 94 LYS H H 1 8.394 0.033 . . . . . . 92 K H . 26803 1 344 . 1 1 94 94 LYS C C 13 178.298 0.000 . . . . . . 92 K CO . 26803 1 345 . 1 1 94 94 LYS CA C 13 56.626 0.004 . . . . . . 92 K CA . 26803 1 346 . 1 1 94 94 LYS CB C 13 33.905 0.017 . . . . . . 92 K CB . 26803 1 347 . 1 1 94 94 LYS N N 15 128.364 0.122 . . . . . . 92 K N . 26803 1 348 . 1 1 95 95 SER H H 1 8.678 0.023 . . . . . . 93 S H . 26803 1 349 . 1 1 95 95 SER C C 13 173.023 0.000 . . . . . . 93 S CO . 26803 1 350 . 1 1 95 95 SER CA C 13 61.622 0.000 . . . . . . 93 S CA . 26803 1 351 . 1 1 95 95 SER CB C 13 62.935 0.010 . . . . . . 93 S CB . 26803 1 352 . 1 1 95 95 SER N N 15 115.133 0.048 . . . . . . 93 S N . 26803 1 353 . 1 1 96 96 ASP H H 1 7.537 0.000 . . . . . . 94 D H . 26803 1 354 . 1 1 96 96 ASP C C 13 176.907 0.000 . . . . . . 94 D CO . 26803 1 355 . 1 1 96 96 ASP CA C 13 52.718 0.002 . . . . . . 94 D CA . 26803 1 356 . 1 1 96 96 ASP N N 15 116.216 0.047 . . . . . . 94 D N . 26803 1 357 . 1 1 101 101 GLU H H 1 8.255 0.078 . . . . . . 99 E H . 26803 1 358 . 1 1 101 101 GLU C C 13 175.936 0.018 . . . . . . 99 E CO . 26803 1 359 . 1 1 101 101 GLU CA C 13 55.608 0.010 . . . . . . 99 E CA . 26803 1 360 . 1 1 101 101 GLU N N 15 125.523 0.167 . . . . . . 99 E N . 26803 1 361 . 1 1 102 102 ALA H H 1 9.052 0.077 . . . . . . 100 A H . 26803 1 362 . 1 1 102 102 ALA C C 13 174.997 0.048 . . . . . . 100 A CO . 26803 1 363 . 1 1 102 102 ALA CA C 13 52.067 0.003 . . . . . . 100 A CA . 26803 1 364 . 1 1 102 102 ALA CB C 13 23.253 0.011 . . . . . . 100 A CB . 26803 1 365 . 1 1 102 102 ALA N N 15 122.159 0.028 . . . . . . 100 A N . 26803 1 366 . 1 1 103 103 THR H H 1 8.707 0.018 . . . . . . 101 T H . 26803 1 367 . 1 1 103 103 THR C C 13 174.614 0.000 . . . . . . 101 T CO . 26803 1 368 . 1 1 103 103 THR CA C 13 62.225 0.016 . . . . . . 101 T CA . 26803 1 369 . 1 1 103 103 THR CB C 13 72.011 0.027 . . . . . . 101 T CB . 26803 1 370 . 1 1 103 103 THR N N 15 117.024 0.036 . . . . . . 101 T N . 26803 1 371 . 1 1 104 104 GLY H H 1 9.702 0.149 . . . . . . 102 G H . 26803 1 372 . 1 1 104 104 GLY C C 13 171.774 0.018 . . . . . . 102 G CO . 26803 1 373 . 1 1 104 104 GLY CA C 13 44.525 0.010 . . . . . . 102 G CA . 26803 1 374 . 1 1 104 104 GLY N N 15 115.653 0.038 . . . . . . 102 G N . 26803 1 375 . 1 1 105 105 GLN H H 1 8.238 0.070 . . . . . . 103 Q H . 26803 1 376 . 1 1 105 105 GLN C C 13 174.459 0.000 . . . . . . 103 Q CO . 26803 1 377 . 1 1 105 105 GLN CA C 13 54.704 0.004 . . . . . . 103 Q CA . 26803 1 378 . 1 1 105 105 GLN CB C 13 32.783 0.008 . . . . . . 103 Q CB . 26803 1 379 . 1 1 105 105 GLN N N 15 114.751 0.071 . . . . . . 103 Q N . 26803 1 380 . 1 1 106 106 PHE H H 1 7.671 0.033 . . . . . . 104 F H . 26803 1 381 . 1 1 106 106 PHE C C 13 172.466 0.000 . . . . . . 104 F CO . 26803 1 382 . 1 1 106 106 PHE CA C 13 57.250 0.004 . . . . . . 104 F CA . 26803 1 383 . 1 1 106 106 PHE CB C 13 40.654 0.005 . . . . . . 104 F CB . 26803 1 384 . 1 1 106 106 PHE N N 15 115.349 0.054 . . . . . . 104 F N . 26803 1 385 . 1 1 107 107 HIS H H 1 8.920 0.225 . . . . . . 105 H H . 26803 1 386 . 1 1 107 107 HIS C C 13 173.319 0.000 . . . . . . 105 H CO . 26803 1 387 . 1 1 107 107 HIS CA C 13 55.665 0.019 . . . . . . 105 H CA . 26803 1 388 . 1 1 107 107 HIS CB C 13 31.190 0.010 . . . . . . 105 H CB . 26803 1 389 . 1 1 107 107 HIS N N 15 120.471 0.015 . . . . . . 105 H N . 26803 1 390 . 1 1 108 108 VAL H H 1 8.003 0.014 . . . . . . 106 V H . 26803 1 391 . 1 1 108 108 VAL C C 13 175.310 0.000 . . . . . . 106 V CO . 26803 1 392 . 1 1 108 108 VAL CA C 13 60.183 0.048 . . . . . . 106 V CA . 26803 1 393 . 1 1 108 108 VAL CB C 13 33.174 0.016 . . . . . . 106 V CB . 26803 1 394 . 1 1 108 108 VAL N N 15 126.234 0.080 . . . . . . 106 V N . 26803 1 395 . 1 1 109 109 TYR H H 1 8.458 0.089 . . . . . . 107 Y H . 26803 1 396 . 1 1 109 109 TYR C C 13 173.570 0.000 . . . . . . 107 Y CO . 26803 1 397 . 1 1 109 109 TYR CA C 13 54.747 0.009 . . . . . . 107 Y CA . 26803 1 398 . 1 1 109 109 TYR CB C 13 40.977 0.004 . . . . . . 107 Y CB . 26803 1 399 . 1 1 109 109 TYR N N 15 124.931 0.054 . . . . . . 107 Y N . 26803 1 400 . 1 1 110 110 ALA H H 1 8.478 0.068 . . . . . . 108 A H . 26803 1 401 . 1 1 110 110 ALA C C 13 177.419 0.000 . . . . . . 108 A CO . 26803 1 402 . 1 1 110 110 ALA CA C 13 52.006 0.012 . . . . . . 108 A CA . 26803 1 403 . 1 1 110 110 ALA CB C 13 19.488 0.021 . . . . . . 108 A CB . 26803 1 404 . 1 1 110 110 ALA N N 15 123.550 0.033 . . . . . . 108 A N . 26803 1 405 . 1 1 111 111 ALA H H 1 8.590 0.090 . . . . . . 109 A H . 26803 1 406 . 1 1 111 111 ALA C C 13 177.706 0.000 . . . . . . 109 A CO . 26803 1 407 . 1 1 111 111 ALA CA C 13 53.124 0.012 . . . . . . 109 A CA . 26803 1 408 . 1 1 111 111 ALA CB C 13 19.403 0.018 . . . . . . 109 A CB . 26803 1 409 . 1 1 111 111 ALA N N 15 125.045 0.054 . . . . . . 109 A N . 26803 1 410 . 1 1 112 112 ALA H H 1 8.295 0.000 . . . . . . 110 A H . 26803 1 411 . 1 1 112 112 ALA C C 13 177.035 0.000 . . . . . . 110 A CO . 26803 1 412 . 1 1 112 112 ALA CA C 13 52.725 0.027 . . . . . . 110 A CA . 26803 1 413 . 1 1 112 112 ALA N N 15 122.240 0.023 . . . . . . 110 A N . 26803 1 stop_ save_