################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53385 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name DSS _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_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 '3D HNCA' . . . 53385 1 2 '3D HN(CA)CO' . . . 53385 1 3 '3D HNCO' . . . 53385 1 4 '2D 1H-15N HSQC' . . . 53385 1 5 '3D HN(CO)CA' . . . 53385 1 6 '3D HN(CO)CACB' . . . 53385 1 7 '3D CBCANH' . . . 53385 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 $software_1 . . 53385 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 ASP H H 1 8.398 0 . . . . . . . 3 ASP H . 53385 1 2 . 1 . 1 3 3 ASP C C 13 176.2 0 . . . . . . . 3 ASP C . 53385 1 3 . 1 . 1 3 3 ASP CA C 13 54.394 0 . . . . . . . 3 ASP CA . 53385 1 4 . 1 . 1 3 3 ASP CB C 13 40.688 0 . . . . . . . 3 ASP CB . 53385 1 5 . 1 . 1 3 3 ASP N N 15 122.183 0 . . . . . . . 3 ASP N . 53385 1 6 . 1 . 1 4 4 GLN H H 1 8.234 0 . . . . . . . 4 GLN H . 53385 1 7 . 1 . 1 4 4 GLN C C 13 176.012 0 . . . . . . . 4 GLN C . 53385 1 8 . 1 . 1 4 4 GLN CA C 13 55.879 0 . . . . . . . 4 GLN CA . 53385 1 9 . 1 . 1 4 4 GLN CB C 13 28.924 0 . . . . . . . 4 GLN CB . 53385 1 10 . 1 . 1 4 4 GLN N N 15 120.747 0 . . . . . . . 4 GLN N . 53385 1 11 . 1 . 1 5 5 SER H H 1 8.206 0 . . . . . . . 5 SER H . 53385 1 12 . 1 . 1 5 5 SER C C 13 174.424 0 . . . . . . . 5 SER C . 53385 1 13 . 1 . 1 5 5 SER CA C 13 58.88 0 . . . . . . . 5 SER CA . 53385 1 14 . 1 . 1 5 5 SER CB C 13 63.54 0 . . . . . . . 5 SER CB . 53385 1 15 . 1 . 1 5 5 SER N N 15 116.916 0 . . . . . . . 5 SER N . 53385 1 16 . 1 . 1 6 6 GLU H H 1 8.232 0 . . . . . . . 6 GLU H . 53385 1 17 . 1 . 1 6 6 GLU C C 13 175.882 0 . . . . . . . 6 GLU C . 53385 1 18 . 1 . 1 6 6 GLU CA C 13 56.467 0 . . . . . . . 6 GLU CA . 53385 1 19 . 1 . 1 6 6 GLU CB C 13 29.964 0 . . . . . . . 6 GLU CB . 53385 1 20 . 1 . 1 6 6 GLU N N 15 122.038 0 . . . . . . . 6 GLU N . 53385 1 21 . 1 . 1 7 7 ASN H H 1 8.22 0 . . . . . . . 7 ASN H . 53385 1 22 . 1 . 1 7 7 ASN C C 13 174.944 0 . . . . . . . 7 ASN C . 53385 1 23 . 1 . 1 7 7 ASN CA C 13 53.157 0 . . . . . . . 7 ASN CA . 53385 1 24 . 1 . 1 7 7 ASN CB C 13 38.439 0 . . . . . . . 7 ASN CB . 53385 1 25 . 1 . 1 7 7 ASN N N 15 119.612 0 . . . . . . . 7 ASN N . 53385 1 26 . 1 . 1 8 8 VAL H H 1 7.852 0 . . . . . . . 8 VAL H . 53385 1 27 . 1 . 1 8 8 VAL C C 13 175.478 0 . . . . . . . 8 VAL C . 53385 1 28 . 1 . 1 8 8 VAL CA C 13 62.252 0 . . . . . . . 8 VAL CA . 53385 1 29 . 1 . 1 8 8 VAL CB C 13 32.604 0 . . . . . . . 8 VAL CB . 53385 1 30 . 1 . 1 8 8 VAL N N 15 120.311 0 . . . . . . . 8 VAL N . 53385 1 31 . 1 . 1 9 9 ASP H H 1 8.256 0 . . . . . . . 9 ASP H . 53385 1 32 . 1 . 1 9 9 ASP C C 13 176.128 0 . . . . . . . 9 ASP C . 53385 1 33 . 1 . 1 9 9 ASP CA C 13 54.178 0 . . . . . . . 9 ASP CA . 53385 1 34 . 1 . 1 9 9 ASP CB C 13 40.688 0 . . . . . . . 9 ASP CB . 53385 1 35 . 1 . 1 9 9 ASP N N 15 123.691 0 . . . . . . . 9 ASP N . 53385 1 36 . 1 . 1 10 10 ARG H H 1 8.239 0 . . . . . . . 10 ARG H . 53385 1 37 . 1 . 1 10 10 ARG C C 13 176.78 0 . . . . . . . 10 ARG C . 53385 1 38 . 1 . 1 10 10 ARG CA C 13 56.158 0 . . . . . . . 10 ARG CA . 53385 1 39 . 1 . 1 10 10 ARG CB C 13 30.129 0 . . . . . . . 10 ARG CB . 53385 1 40 . 1 . 1 10 10 ARG N N 15 122.741 0 . . . . . . . 10 ARG N . 53385 1 41 . 1 . 1 11 11 GLY H H 1 8.291 0 . . . . . . . 11 GLY H . 53385 1 42 . 1 . 1 11 11 GLY C C 13 174.005 0 . . . . . . . 11 GLY C . 53385 1 43 . 1 . 1 11 11 GLY CA C 13 45.175 0 . . . . . . . 11 GLY CA . 53385 1 44 . 1 . 1 11 11 GLY N N 15 109.236 0 . . . . . . . 11 GLY N . 53385 1 45 . 1 . 1 12 12 ALA H H 1 8.057 0 . . . . . . . 12 ALA H . 53385 1 46 . 1 . 1 12 12 ALA C C 13 178.228 0 . . . . . . . 12 ALA C . 53385 1 47 . 1 . 1 12 12 ALA CA C 13 52.847 0 . . . . . . . 12 ALA CA . 53385 1 48 . 1 . 1 12 12 ALA CB C 13 18.83 0 . . . . . . . 12 ALA CB . 53385 1 49 . 1 . 1 12 12 ALA N N 15 123.829 0 . . . . . . . 12 ALA N . 53385 1 50 . 1 . 1 13 13 GLY H H 1 8.3 0 . . . . . . . 13 GLY H . 53385 1 51 . 1 . 1 13 13 GLY C C 13 173.977 0 . . . . . . . 13 GLY C . 53385 1 52 . 1 . 1 13 13 GLY CA C 13 45.175 0 . . . . . . . 13 GLY CA . 53385 1 53 . 1 . 1 13 13 GLY N N 15 107.971 0 . . . . . . . 13 GLY N . 53385 1 54 . 1 . 1 14 14 SER H H 1 7.929 0 . . . . . . . 14 SER H . 53385 1 55 . 1 . 1 14 14 SER C C 13 174.424 0 . . . . . . . 14 SER C . 53385 1 56 . 1 . 1 14 14 SER CA C 13 58.23 0 . . . . . . . 14 SER CA . 53385 1 57 . 1 . 1 14 14 SER CB C 13 63.757 0 . . . . . . . 14 SER CB . 53385 1 58 . 1 . 1 14 14 SER N N 15 115.467 0 . . . . . . . 14 SER N . 53385 1 59 . 1 . 1 15 15 ILE H H 1 8.006 0 . . . . . . . 15 ILE H . 53385 1 60 . 1 . 1 15 15 ILE C C 13 176.128 0 . . . . . . . 15 ILE C . 53385 1 61 . 1 . 1 15 15 ILE CA C 13 61.293 0 . . . . . . . 15 ILE CA . 53385 1 62 . 1 . 1 15 15 ILE CB C 13 38.274 0 . . . . . . . 15 ILE CB . 53385 1 63 . 1 . 1 15 15 ILE N N 15 122.516 0 . . . . . . . 15 ILE N . 53385 1 64 . 1 . 1 16 16 ARG H H 1 8.2 0 . . . . . . . 16 ARG H . 53385 1 65 . 1 . 1 16 16 ARG C C 13 176.113 0 . . . . . . . 16 ARG C . 53385 1 66 . 1 . 1 16 16 ARG CA C 13 56.034 0 . . . . . . . 16 ARG CA . 53385 1 67 . 1 . 1 16 16 ARG CB C 13 30.541 0 . . . . . . . 16 ARG CB . 53385 1 68 . 1 . 1 16 16 ARG N N 15 125.075 0 . . . . . . . 16 ARG N . 53385 1 69 . 1 . 1 17 17 GLU H H 1 8.229 0 . . . . . . . 17 GLU H . 53385 1 70 . 1 . 1 17 17 GLU C C 13 176.041 0 . . . . . . . 17 GLU C . 53385 1 71 . 1 . 1 17 17 GLU CA C 13 56.374 0 . . . . . . . 17 GLU CA . 53385 1 72 . 1 . 1 17 17 GLU CB C 13 30.211 0 . . . . . . . 17 GLU CB . 53385 1 73 . 1 . 1 17 17 GLU N N 15 122.36 0 . . . . . . . 17 GLU N . 53385 1 74 . 1 . 1 18 18 ALA H H 1 8.237 0 . . . . . . . 18 ALA H . 53385 1 75 . 1 . 1 18 18 ALA C C 13 178.068 0 . . . . . . . 18 ALA C . 53385 1 76 . 1 . 1 18 18 ALA CA C 13 52.693 0 . . . . . . . 18 ALA CA . 53385 1 77 . 1 . 1 18 18 ALA CB C 13 18.992 0 . . . . . . . 18 ALA CB . 53385 1 78 . 1 . 1 18 18 ALA N N 15 125.26 0 . . . . . . . 18 ALA N . 53385 1 79 . 1 . 1 19 19 GLY H H 1 8.262 0 . . . . . . . 19 GLY H . 53385 1 80 . 1 . 1 19 19 GLY C C 13 174.54 0 . . . . . . . 19 GLY C . 53385 1 81 . 1 . 1 19 19 GLY CA C 13 45.175 0 . . . . . . . 19 GLY CA . 53385 1 82 . 1 . 1 19 19 GLY N N 15 108.094 0 . . . . . . . 19 GLY N . 53385 1 83 . 1 . 1 20 20 GLY H H 1 8.046 0 . . . . . . . 20 GLY H . 53385 1 84 . 1 . 1 20 20 GLY C C 13 173.717 0 . . . . . . . 20 GLY C . 53385 1 85 . 1 . 1 20 20 GLY CA C 13 45.082 0 . . . . . . . 20 GLY CA . 53385 1 86 . 1 . 1 20 20 GLY N N 15 108.451 0 . . . . . . . 20 GLY N . 53385 1 87 . 1 . 1 21 21 ALA H H 1 8.052 0 . . . . . . . 21 ALA H . 53385 1 88 . 1 . 1 21 21 ALA C C 13 177.402 0 . . . . . . . 21 ALA C . 53385 1 89 . 1 . 1 21 21 ALA CA C 13 52.476 0 . . . . . . . 21 ALA CA . 53385 1 90 . 1 . 1 21 21 ALA CB C 13 18.909 0 . . . . . . . 21 ALA CB . 53385 1 91 . 1 . 1 21 21 ALA N N 15 123.54 0 . . . . . . . 21 ALA N . 53385 1 92 . 1 . 1 22 22 PHE H H 1 8.096 0 . . . . . . . 22 PHE H . 53385 1 93 . 1 . 1 22 22 PHE C C 13 176.157 0 . . . . . . . 22 PHE C . 53385 1 94 . 1 . 1 22 22 PHE CA C 13 57.859 0 . . . . . . . 22 PHE CA . 53385 1 95 . 1 . 1 22 22 PHE CB C 13 39.101 0 . . . . . . . 22 PHE CB . 53385 1 96 . 1 . 1 22 22 PHE N N 15 119.104 0 . . . . . . . 22 PHE N . 53385 1 97 . 1 . 1 23 23 GLY H H 1 8.096 0 . . . . . . . 23 GLY H . 53385 1 98 . 1 . 1 23 23 GLY C C 13 173.702 0 . . . . . . . 23 GLY C . 53385 1 99 . 1 . 1 23 23 GLY CA C 13 45.051 0 . . . . . . . 23 GLY CA . 53385 1 100 . 1 . 1 23 23 GLY N N 15 110.346 0 . . . . . . . 23 GLY N . 53385 1 101 . 1 . 1 24 24 LYS H H 1 7.975 0 . . . . . . . 24 LYS H . 53385 1 102 . 1 . 1 24 24 LYS CA C 13 56.529 0 . . . . . . . 24 LYS CA . 53385 1 103 . 1 . 1 24 24 LYS CB C 13 32.769 0 . . . . . . . 24 LYS CB . 53385 1 104 . 1 . 1 24 24 LYS N N 15 120.883 0 . . . . . . . 24 LYS N . 53385 1 105 . 1 . 1 25 25 ARG H H 1 8.313 0 . . . . . . . 25 ARG H . 53385 1 106 . 1 . 1 25 25 ARG C C 13 176.548 0 . . . . . . . 25 ARG C . 53385 1 107 . 1 . 1 25 25 ARG CA C 13 56.622 0 . . . . . . . 25 ARG CA . 53385 1 108 . 1 . 1 25 25 ARG CB C 13 30.376 0 . . . . . . . 25 ARG CB . 53385 1 109 . 1 . 1 25 25 ARG N N 15 122.603 0 . . . . . . . 25 ARG N . 53385 1 110 . 1 . 1 26 26 GLU H H 1 8.417 0 . . . . . . . 26 GLU H . 53385 1 111 . 1 . 1 26 26 GLU C C 13 176.765 0 . . . . . . . 26 GLU C . 53385 1 112 . 1 . 1 26 26 GLU CA C 13 57.148 0 . . . . . . . 26 GLU CA . 53385 1 113 . 1 . 1 26 26 GLU CB C 13 29.716 0 . . . . . . . 26 GLU CB . 53385 1 114 . 1 . 1 26 26 GLU N N 15 121.959 0 . . . . . . . 26 GLU N . 53385 1 115 . 1 . 1 27 27 GLN H H 1 8.248 0 . . . . . . . 27 GLN H . 53385 1 116 . 1 . 1 27 27 GLN C C 13 176.244 0 . . . . . . . 27 GLN C . 53385 1 117 . 1 . 1 27 27 GLN CA C 13 56.931 0 . . . . . . . 27 GLN CA . 53385 1 118 . 1 . 1 27 27 GLN CB C 13 29.09 0 . . . . . . . 27 GLN CB . 53385 1 119 . 1 . 1 27 27 GLN N N 15 121.401 0 . . . . . . . 27 GLN N . 53385 1 120 . 1 . 1 28 28 ALA H H 1 8.206 0 . . . . . . . 28 ALA H . 53385 1 121 . 1 . 1 28 28 ALA C C 13 178.778 0 . . . . . . . 28 ALA C . 53385 1 122 . 1 . 1 28 28 ALA CA C 13 53.373 0 . . . . . . . 28 ALA CA . 53385 1 123 . 1 . 1 28 28 ALA CB C 13 18.579 0 . . . . . . . 28 ALA CB . 53385 1 124 . 1 . 1 28 28 ALA N N 15 123.877 0 . . . . . . . 28 ALA N . 53385 1 125 . 1 . 1 29 29 GLU H H 1 8.06 0 . . . . . . . 29 GLU H . 53385 1 126 . 1 . 1 29 29 GLU C C 13 177.312 0 . . . . . . . 29 GLU C . 53385 1 127 . 1 . 1 29 29 GLU CA C 13 57.612 0 . . . . . . . 29 GLU CA . 53385 1 128 . 1 . 1 29 29 GLU CB C 13 29.504 0 . . . . . . . 29 GLU CB . 53385 1 129 . 1 . 1 29 29 GLU N N 15 119.659 0 . . . . . . . 29 GLU N . 53385 1 130 . 1 . 1 30 30 GLU H H 1 8.03 0 . . . . . . . 30 GLU H . 53385 1 131 . 1 . 1 30 30 GLU C C 13 177.384 0 . . . . . . . 30 GLU C . 53385 1 132 . 1 . 1 30 30 GLU CA C 13 57.859 0 . . . . . . . 30 GLU CA . 53385 1 133 . 1 . 1 30 30 GLU CB C 13 29.586 0 . . . . . . . 30 GLU CB . 53385 1 134 . 1 . 1 30 30 GLU N N 15 120.328 0 . . . . . . . 30 GLU N . 53385 1 135 . 1 . 1 31 31 GLU H H 1 7.835 0 . . . . . . . 31 GLU H . 53385 1 136 . 1 . 1 31 31 GLU C C 13 177.095 0 . . . . . . . 31 GLU C . 53385 1 137 . 1 . 1 31 31 GLU CA C 13 57.828 0 . . . . . . . 31 GLU CA . 53385 1 138 . 1 . 1 31 31 GLU N N 15 120.125 0 . . . . . . . 31 GLU N . 53385 1 139 . 1 . 1 32 32 ARG H H 1 7.866 0 . . . . . . . 32 ARG H . 53385 1 140 . 1 . 1 32 32 ARG C C 13 176.215 0 . . . . . . . 32 ARG C . 53385 1 141 . 1 . 1 32 32 ARG CA C 13 59.004 0 . . . . . . . 32 ARG CA . 53385 1 142 . 1 . 1 32 32 ARG CB C 13 38.108 0 . . . . . . . 32 ARG CB . 53385 1 143 . 1 . 1 32 32 ARG N N 15 120.044 0 . . . . . . . 32 ARG N . 53385 1 144 . 1 . 1 34 34 PHE H H 1 7.989 0 . . . . . . . 34 PHE H . 53385 1 145 . 1 . 1 34 34 PHE C C 13 176.518 0 . . . . . . . 34 PHE C . 53385 1 146 . 1 . 1 34 34 PHE CA C 13 59.066 0 . . . . . . . 34 PHE CA . 53385 1 147 . 1 . 1 34 34 PHE CB C 13 38.853 0 . . . . . . . 34 PHE CB . 53385 1 148 . 1 . 1 34 34 PHE N N 15 120.595 0 . . . . . . . 34 PHE N . 53385 1 149 . 1 . 1 35 35 ARG H H 1 7.972 0 . . . . . . . 35 ARG H . 53385 1 150 . 1 . 1 35 35 ARG C C 13 176.402 0 . . . . . . . 35 ARG C . 53385 1 151 . 1 . 1 35 35 ARG CA C 13 56.931 0 . . . . . . . 35 ARG CA . 53385 1 152 . 1 . 1 35 35 ARG CB C 13 30.331 0 . . . . . . . 35 ARG CB . 53385 1 153 . 1 . 1 35 35 ARG N N 15 121.541 0 . . . . . . . 35 ARG N . 53385 1 154 . 1 . 1 36 36 ALA H H 1 7.895 0 . . . . . . . 36 ALA H . 53385 1 155 . 1 . 1 36 36 ALA C C 13 178.141 0 . . . . . . . 36 ALA C . 53385 1 156 . 1 . 1 36 36 ALA CA C 13 53.188 0 . . . . . . . 36 ALA CA . 53385 1 157 . 1 . 1 36 36 ALA CB C 13 18.499 0 . . . . . . . 36 ALA CB . 53385 1 158 . 1 . 1 36 36 ALA N N 15 123.836 0 . . . . . . . 36 ALA N . 53385 1 159 . 1 . 1 37 37 GLN H H 1 7.985 0 . . . . . . . 37 GLN H . 53385 1 160 . 1 . 1 37 37 GLN C C 13 176.316 0 . . . . . . . 37 GLN C . 53385 1 161 . 1 . 1 37 37 GLN CA C 13 56.25 0 . . . . . . . 37 GLN CA . 53385 1 162 . 1 . 1 37 37 GLN CB C 13 29.421 0 . . . . . . . 37 GLN CB . 53385 1 163 . 1 . 1 37 37 GLN N N 15 118.541 0 . . . . . . . 37 GLN N . 53385 1 164 . 1 . 1 38 38 SER H H 1 8.137 0 . . . . . . . 38 SER H . 53385 1 165 . 1 . 1 38 38 SER CA C 13 58.54 0 . . . . . . . 38 SER CA . 53385 1 166 . 1 . 1 38 38 SER CB C 13 63.87 0 . . . . . . . 38 SER CB . 53385 1 167 . 1 . 1 38 38 SER N N 15 116.648 0 . . . . . . . 38 SER N . 53385 1 168 . 1 . 1 39 39 ARG H H 1 8.317 0 . . . . . . . 39 ARG H . 53385 1 169 . 1 . 1 39 39 ARG C C 13 178.126 0 . . . . . . . 39 ARG C . 53385 1 170 . 1 . 1 39 39 ARG N N 15 121.874 0 . . . . . . . 39 ARG N . 53385 1 171 . 1 . 1 40 40 GLU H H 1 8.317 0 . . . . . . . 40 GLU H . 53385 1 172 . 1 . 1 40 40 GLU C C 13 178.135 0 . . . . . . . 40 GLU C . 53385 1 173 . 1 . 1 40 40 GLU CA C 13 58.627 0 . . . . . . . 40 GLU CA . 53385 1 174 . 1 . 1 40 40 GLU CB C 13 29.338 0 . . . . . . . 40 GLU CB . 53385 1 175 . 1 . 1 40 40 GLU N N 15 120.171 0 . . . . . . . 40 GLU N . 53385 1 176 . 1 . 1 41 41 GLN H H 1 7.945 0 . . . . . . . 41 GLN H . 53385 1 177 . 1 . 1 41 41 GLN CA C 13 57.488 0 . . . . . . . 41 GLN CA . 53385 1 178 . 1 . 1 41 41 GLN CB C 13 28.644 0 . . . . . . . 41 GLN CB . 53385 1 179 . 1 . 1 41 41 GLN N N 15 120.866 0 . . . . . . . 41 GLN N . 53385 1 180 . 1 . 1 42 42 LEU H H 1 7.979 0 . . . . . . . 42 LEU H . 53385 1 181 . 1 . 1 42 42 LEU CA C 13 56.745 0 . . . . . . . 42 LEU CA . 53385 1 182 . 1 . 1 42 42 LEU CB C 13 41.666 0 . . . . . . . 42 LEU CB . 53385 1 183 . 1 . 1 42 42 LEU N N 15 121.145 0 . . . . . . . 42 LEU N . 53385 1 184 . 1 . 1 43 43 ALA H H 1 7.846 0 . . . . . . . 43 ALA H . 53385 1 185 . 1 . 1 43 43 ALA C C 13 178.908 0 . . . . . . . 43 ALA C . 53385 1 186 . 1 . 1 43 43 ALA CA C 13 53.776 0 . . . . . . . 43 ALA CA . 53385 1 187 . 1 . 1 43 43 ALA CB C 13 18.086 0 . . . . . . . 43 ALA CB . 53385 1 188 . 1 . 1 43 43 ALA N N 15 122.403 0 . . . . . . . 43 ALA N . 53385 1 189 . 1 . 1 44 44 ALA H H 1 7.657 0 . . . . . . . 44 ALA H . 53385 1 190 . 1 . 1 44 44 ALA C C 13 178.712 0 . . . . . . . 44 ALA C . 53385 1 191 . 1 . 1 44 44 ALA CA C 13 53.466 0 . . . . . . . 44 ALA CA . 53385 1 192 . 1 . 1 44 44 ALA CB C 13 18.251 0 . . . . . . . 44 ALA CB . 53385 1 193 . 1 . 1 44 44 ALA N N 15 121.196 0 . . . . . . . 44 ALA N . 53385 1 194 . 1 . 1 45 45 LEU H H 1 7.629 0 . . . . . . . 45 LEU H . 53385 1 195 . 1 . 1 45 45 LEU C C 13 177.846 0 . . . . . . . 45 LEU C . 53385 1 196 . 1 . 1 45 45 LEU CA C 13 56.003 0 . . . . . . . 45 LEU CA . 53385 1 197 . 1 . 1 45 45 LEU CB C 13 41.914 0 . . . . . . . 45 LEU CB . 53385 1 198 . 1 . 1 45 45 LEU N N 15 119.793 0 . . . . . . . 45 LEU N . 53385 1 199 . 1 . 1 46 46 LYS H H 1 7.741 0 . . . . . . . 46 LYS H . 53385 1 200 . 1 . 1 46 46 LYS C C 13 176.792 0 . . . . . . . 46 LYS C . 53385 1 201 . 1 . 1 46 46 LYS CA C 13 57.086 0 . . . . . . . 46 LYS CA . 53385 1 202 . 1 . 1 46 46 LYS CB C 13 32.439 0 . . . . . . . 46 LYS CB . 53385 1 203 . 1 . 1 46 46 LYS N N 15 120.658 0 . . . . . . . 46 LYS N . 53385 1 204 . 1 . 1 47 47 LYS H H 1 7.857 0 . . . . . . . 47 LYS H . 53385 1 205 . 1 . 1 47 47 LYS C C 13 176.662 0 . . . . . . . 47 LYS C . 53385 1 206 . 1 . 1 47 47 LYS CA C 13 56.869 0 . . . . . . . 47 LYS CA . 53385 1 207 . 1 . 1 47 47 LYS CB C 13 32.648 0 . . . . . . . 47 LYS CB . 53385 1 208 . 1 . 1 47 47 LYS N N 15 121.154 0 . . . . . . . 47 LYS N . 53385 1 209 . 1 . 1 48 48 HIS H H 1 8.109 0 . . . . . . . 48 HIS H . 53385 1 210 . 1 . 1 48 48 HIS C C 13 175.175 0 . . . . . . . 48 HIS C . 53385 1 211 . 1 . 1 48 48 HIS CA C 13 56.745 0 . . . . . . . 48 HIS CA . 53385 1 212 . 1 . 1 48 48 HIS CB C 13 29.881 0 . . . . . . . 48 HIS CB . 53385 1 213 . 1 . 1 48 48 HIS N N 15 119.532 0 . . . . . . . 48 HIS N . 53385 1 214 . 1 . 1 49 49 HIS H H 1 8.22 0 . . . . . . . 49 HIS H . 53385 1 215 . 1 . 1 49 49 HIS C C 13 176.518 0 . . . . . . . 49 HIS C . 53385 1 216 . 1 . 1 49 49 HIS CA C 13 56.869 0 . . . . . . . 49 HIS CA . 53385 1 217 . 1 . 1 49 49 HIS CB C 13 29.669 0 . . . . . . . 49 HIS CB . 53385 1 218 . 1 . 1 49 49 HIS N N 15 121.5 0 . . . . . . . 49 HIS N . 53385 1 219 . 1 . 1 50 50 GLU H H 1 8.172 0 . . . . . . . 50 GLU H . 53385 1 220 . 1 . 1 50 50 GLU C C 13 177.301 0 . . . . . . . 50 GLU C . 53385 1 221 . 1 . 1 50 50 GLU CA C 13 57.89 0 . . . . . . . 50 GLU CA . 53385 1 222 . 1 . 1 50 50 GLU CB C 13 29.669 0 . . . . . . . 50 GLU CB . 53385 1 223 . 1 . 1 50 50 GLU N N 15 120.781 0 . . . . . . . 50 GLU N . 53385 1 224 . 1 . 1 51 51 GLU H H 1 8.169 0 . . . . . . . 51 GLU H . 53385 1 225 . 1 . 1 51 51 GLU C C 13 176.475 0 . . . . . . . 51 GLU C . 53385 1 226 . 1 . 1 51 51 GLU CA C 13 56.715 0 . . . . . . . 51 GLU CA . 53385 1 227 . 1 . 1 51 51 GLU CB C 13 29.669 0 . . . . . . . 51 GLU CB . 53385 1 228 . 1 . 1 51 51 GLU N N 15 120.823 0 . . . . . . . 51 GLU N . 53385 1 229 . 1 . 1 52 52 GLU H H 1 8.069 0 . . . . . . . 52 GLU H . 53385 1 230 . 1 . 1 52 52 GLU C C 13 176.302 0 . . . . . . . 52 GLU C . 53385 1 231 . 1 . 1 52 52 GLU CA C 13 56.653 0 . . . . . . . 52 GLU CA . 53385 1 232 . 1 . 1 52 52 GLU CB C 13 29.917 0 . . . . . . . 52 GLU CB . 53385 1 233 . 1 . 1 52 52 GLU N N 15 121.731 0 . . . . . . . 52 GLU N . 53385 1 234 . 1 . 1 53 53 ILE H H 1 7.898 0 . . . . . . . 53 ILE H . 53385 1 235 . 1 . 1 53 53 ILE C C 13 175.911 0 . . . . . . . 53 ILE C . 53385 1 236 . 1 . 1 53 53 ILE CA C 13 61.231 0 . . . . . . . 53 ILE CA . 53385 1 237 . 1 . 1 53 53 ILE CB C 13 38.108 0 . . . . . . . 53 ILE CB . 53385 1 238 . 1 . 1 53 53 ILE N N 15 122.243 0 . . . . . . . 53 ILE N . 53385 1 239 . 1 . 1 54 54 VAL H H 1 7.885 0 . . . . . . . 54 VAL H . 53385 1 240 . 1 . 1 54 54 VAL C C 13 175.505 0 . . . . . . . 54 VAL C . 53385 1 241 . 1 . 1 54 54 VAL CA C 13 62.252 0 . . . . . . . 54 VAL CA . 53385 1 242 . 1 . 1 54 54 VAL CB C 13 32.317 0 . . . . . . . 54 VAL CB . 53385 1 243 . 1 . 1 54 54 VAL N N 15 124.324 0 . . . . . . . 54 VAL N . 53385 1 244 . 1 . 1 55 55 HIS H H 1 8.203 0 . . . . . . . 55 HIS H . 53385 1 245 . 1 . 1 55 55 HIS C C 13 174.593 0 . . . . . . . 55 HIS C . 53385 1 246 . 1 . 1 55 55 HIS CA C 13 55.632 0 . . . . . . . 55 HIS CA . 53385 1 247 . 1 . 1 55 55 HIS CB C 13 30.129 0 . . . . . . . 55 HIS CB . 53385 1 248 . 1 . 1 55 55 HIS N N 15 123.258 0 . . . . . . . 55 HIS N . 53385 1 249 . 1 . 1 56 56 HIS H H 1 8.258 0 . . . . . . . 56 HIS H . 53385 1 250 . 1 . 1 56 56 HIS CA C 13 56.25 0 . . . . . . . 56 HIS CA . 53385 1 251 . 1 . 1 56 56 HIS CB C 13 32.851 0 . . . . . . . 56 HIS CB . 53385 1 252 . 1 . 1 56 56 HIS N N 15 123.451 0 . . . . . . . 56 HIS N . 53385 1 253 . 1 . 1 57 57 LYS H H 1 8.275 0 . . . . . . . 57 LYS H . 53385 1 254 . 1 . 1 57 57 LYS C C 13 176.056 0 . . . . . . . 57 LYS C . 53385 1 255 . 1 . 1 57 57 LYS CA C 13 54.077 0 . . . . . . . 57 LYS CA . 53385 1 256 . 1 . 1 57 57 LYS N N 15 123.698 0 . . . . . . . 57 LYS N . 53385 1 257 . 1 . 1 59 59 GLU H H 1 8.333 0 . . . . . . . 59 GLU H . 53385 1 258 . 1 . 1 59 59 GLU C C 13 175.158 0 . . . . . . . 59 GLU C . 53385 1 259 . 1 . 1 59 59 GLU CA C 13 56.281 0 . . . . . . . 59 GLU CA . 53385 1 260 . 1 . 1 59 59 GLU CB C 13 30.129 0 . . . . . . . 59 GLU CB . 53385 1 261 . 1 . 1 59 59 GLU N N 15 123.519 0 . . . . . . . 59 GLU N . 53385 1 262 . 1 . 1 60 60 ILE H H 1 7.602 0 . . . . . . . 60 ILE H . 53385 1 263 . 1 . 1 60 60 ILE C C 13 180.834 0 . . . . . . . 60 ILE C . 53385 1 264 . 1 . 1 60 60 ILE CA C 13 62.747 0 . . . . . . . 60 ILE CA . 53385 1 265 . 1 . 1 60 60 ILE CB C 13 39.349 0 . . . . . . . 60 ILE CB . 53385 1 266 . 1 . 1 60 60 ILE N N 15 125.859 0 . . . . . . . 60 ILE N . 53385 1 stop_ save_