################################### # 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 50906 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name hDSS1 _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 . _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' . . . 50906 1 2 '3D HNCO' . . . 50906 1 3 '3D HN(CA)CO' . . . 50906 1 4 '3D CBCA(CO)NH' . . . 50906 1 5 '3D HN(CA)NNH' . . . 50906 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 . . 50906 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 2 2 MET C C 13 176.538 0.000 . 1 . . . . . 1 MET C . 50906 1 2 . 1 . 1 2 2 MET CA C 13 55.438 0.000 . 1 . . . . . 1 MET CA . 50906 1 3 . 1 . 1 2 2 MET CB C 13 32.588 0.000 . 1 . . . . . 1 MET CB . 50906 1 4 . 1 . 1 3 3 SER H H 1 8.630 0.012 . 1 . . . . . 2 SER H . 50906 1 5 . 1 . 1 3 3 SER C C 13 174.507 0.000 . 1 . . . . . 2 SER C . 50906 1 6 . 1 . 1 3 3 SER CA C 13 58.275 0.001 . 1 . . . . . 2 SER CA . 50906 1 7 . 1 . 1 3 3 SER CB C 13 63.556 0.050 . 1 . . . . . 2 SER CB . 50906 1 8 . 1 . 1 3 3 SER N N 15 117.443 0.136 . 1 . . . . . 2 SER N . 50906 1 9 . 1 . 1 4 4 GLU H H 1 8.565 0.015 . 1 . . . . . 3 GLU H . 50906 1 10 . 1 . 1 4 4 GLU C C 13 176.335 0.003 . 1 . . . . . 3 GLU C . 50906 1 11 . 1 . 1 4 4 GLU CA C 13 56.196 0.094 . 1 . . . . . 3 GLU CA . 50906 1 12 . 1 . 1 4 4 GLU CB C 13 30.119 0.010 . 1 . . . . . 3 GLU CB . 50906 1 13 . 1 . 1 4 4 GLU N N 15 123.092 0.133 . 1 . . . . . 3 GLU N . 50906 1 14 . 1 . 1 5 5 LYS H H 1 8.415 0.014 . 1 . . . . . 4 LYS H . 50906 1 15 . 1 . 1 5 5 LYS C C 13 176.421 0.000 . 1 . . . . . 4 LYS C . 50906 1 16 . 1 . 1 5 5 LYS CA C 13 55.865 0.003 . 1 . . . . . 4 LYS CA . 50906 1 17 . 1 . 1 5 5 LYS CB C 13 32.638 0.042 . 1 . . . . . 4 LYS CB . 50906 1 18 . 1 . 1 5 5 LYS N N 15 122.899 0.119 . 1 . . . . . 4 LYS N . 50906 1 19 . 1 . 1 6 6 LYS H H 1 8.495 0.013 . 1 . . . . . 5 LYS H . 50906 1 20 . 1 . 1 6 6 LYS C C 13 176.384 0.009 . 1 . . . . . 5 LYS C . 50906 1 21 . 1 . 1 6 6 LYS CA C 13 55.754 0.020 . 1 . . . . . 5 LYS CA . 50906 1 22 . 1 . 1 6 6 LYS CB C 13 32.797 0.000 . 1 . . . . . 5 LYS CB . 50906 1 23 . 1 . 1 6 6 LYS N N 15 123.668 0.084 . 1 . . . . . 5 LYS N . 50906 1 24 . 1 . 1 7 7 GLN H H 1 8.608 0.020 . 1 . . . . . 6 GLN H . 50906 1 25 . 1 . 1 7 7 GLN C C 13 174.102 0.000 . 1 . . . . . 6 GLN C . 50906 1 26 . 1 . 1 7 7 GLN CA C 13 53.358 0.000 . 1 . . . . . 6 GLN CA . 50906 1 27 . 1 . 1 7 7 GLN CB C 13 28.538 0.000 . 1 . . . . . 6 GLN CB . 50906 1 28 . 1 . 1 7 7 GLN N N 15 123.358 0.111 . 1 . . . . . 6 GLN N . 50906 1 29 . 1 . 1 8 8 PRO C C 13 176.954 0.000 . 1 . . . . . 7 PRO C . 50906 1 30 . 1 . 1 8 8 PRO CA C 13 62.880 0.000 . 1 . . . . . 7 PRO CA . 50906 1 31 . 1 . 1 8 8 PRO CB C 13 31.860 0.000 . 1 . . . . . 7 PRO CB . 50906 1 32 . 1 . 1 9 9 VAL H H 1 8.292 0.017 . 1 . . . . . 8 VAL H . 50906 1 33 . 1 . 1 9 9 VAL C C 13 175.749 0.000 . 1 . . . . . 8 VAL C . 50906 1 34 . 1 . 1 9 9 VAL CA C 13 62.102 0.027 . 1 . . . . . 8 VAL CA . 50906 1 35 . 1 . 1 9 9 VAL CB C 13 32.587 0.037 . 1 . . . . . 8 VAL CB . 50906 1 36 . 1 . 1 9 9 VAL N N 15 119.887 0.112 . 1 . . . . . 8 VAL N . 50906 1 37 . 1 . 1 10 10 ASP H H 1 8.411 0.016 . 1 . . . . . 9 ASP H . 50906 1 38 . 1 . 1 10 10 ASP C C 13 176.317 0.002 . 1 . . . . . 9 ASP C . 50906 1 39 . 1 . 1 10 10 ASP CA C 13 53.778 0.065 . 1 . . . . . 9 ASP CA . 50906 1 40 . 1 . 1 10 10 ASP CB C 13 40.875 0.008 . 1 . . . . . 9 ASP CB . 50906 1 41 . 1 . 1 10 10 ASP N N 15 123.616 0.068 . 1 . . . . . 9 ASP N . 50906 1 42 . 1 . 1 11 11 LEU H H 1 8.417 0.003 . 1 . . . . . 10 LEU H . 50906 1 43 . 1 . 1 11 11 LEU C C 13 178.210 0.010 . 1 . . . . . 10 LEU C . 50906 1 44 . 1 . 1 11 11 LEU CA C 13 55.344 0.000 . 1 . . . . . 10 LEU CA . 50906 1 45 . 1 . 1 11 11 LEU CB C 13 41.730 0.051 . 1 . . . . . 10 LEU CB . 50906 1 46 . 1 . 1 11 11 LEU N N 15 123.730 0.084 . 1 . . . . . 10 LEU N . 50906 1 47 . 1 . 1 12 12 GLY H H 1 8.566 0.004 . 1 . . . . . 11 GLY H . 50906 1 48 . 1 . 1 12 12 GLY C C 13 174.215 0.000 . 1 . . . . . 11 GLY C . 50906 1 49 . 1 . 1 12 12 GLY CA C 13 45.268 0.004 . 1 . . . . . 11 GLY CA . 50906 1 50 . 1 . 1 12 12 GLY N N 15 108.938 0.171 . 1 . . . . . 11 GLY N . 50906 1 51 . 1 . 1 13 13 LEU H H 1 7.972 0.004 . 1 . . . . . 12 LEU H . 50906 1 52 . 1 . 1 13 13 LEU C C 13 177.276 0.008 . 1 . . . . . 12 LEU C . 50906 1 53 . 1 . 1 13 13 LEU CA C 13 54.668 0.014 . 1 . . . . . 12 LEU CA . 50906 1 54 . 1 . 1 13 13 LEU CB C 13 42.041 0.021 . 1 . . . . . 12 LEU CB . 50906 1 55 . 1 . 1 13 13 LEU N N 15 121.137 0.030 . 1 . . . . . 12 LEU N . 50906 1 56 . 1 . 1 14 14 LEU H H 1 8.277 0.003 . 1 . . . . . 13 LEU H . 50906 1 57 . 1 . 1 14 14 LEU C C 13 177.269 0.011 . 1 . . . . . 13 LEU C . 50906 1 58 . 1 . 1 14 14 LEU CA C 13 54.647 0.012 . 1 . . . . . 13 LEU CA . 50906 1 59 . 1 . 1 14 14 LEU CB C 13 41.952 0.006 . 1 . . . . . 13 LEU CB . 50906 1 60 . 1 . 1 14 14 LEU N N 15 123.040 0.026 . 1 . . . . . 13 LEU N . 50906 1 61 . 1 . 1 15 15 GLU H H 1 8.463 0.002 . 1 . . . . . 14 GLU H . 50906 1 62 . 1 . 1 15 15 GLU C C 13 177.274 0.000 . 1 . . . . . 14 GLU C . 50906 1 63 . 1 . 1 15 15 GLU CA C 13 56.252 0.000 . 1 . . . . . 14 GLU CA . 50906 1 64 . 1 . 1 15 15 GLU CB C 13 30.302 0.008 . 1 . . . . . 14 GLU CB . 50906 1 65 . 1 . 1 15 15 GLU N N 15 122.180 0.041 . 1 . . . . . 14 GLU N . 50906 1 66 . 1 . 1 16 16 GLU H H 1 8.499 0.001 . 1 . . . . . 15 GLU H . 50906 1 67 . 1 . 1 16 16 GLU C C 13 176.169 0.000 . 1 . . . . . 15 GLU C . 50906 1 68 . 1 . 1 16 16 GLU CA C 13 56.236 0.019 . 1 . . . . . 15 GLU CA . 50906 1 69 . 1 . 1 16 16 GLU CB C 13 30.288 0.000 . 1 . . . . . 15 GLU CB . 50906 1 70 . 1 . 1 16 16 GLU N N 15 121.936 0.012 . 1 . . . . . 15 GLU N . 50906 1 71 . 1 . 1 17 17 ASP H H 1 8.484 0.000 . 1 . . . . . 16 ASP H . 50906 1 72 . 1 . 1 17 17 ASP C C 13 176.192 0.011 . 1 . . . . . 16 ASP C . 50906 1 73 . 1 . 1 17 17 ASP CA C 13 54.188 0.013 . 1 . . . . . 16 ASP CA . 50906 1 74 . 1 . 1 17 17 ASP CB C 13 41.057 0.033 . 1 . . . . . 16 ASP CB . 50906 1 75 . 1 . 1 17 17 ASP N N 15 121.923 0.000 . 1 . . . . . 16 ASP N . 50906 1 76 . 1 . 1 18 18 ASP H H 1 8.405 0.001 . 1 . . . . . 17 ASP H . 50906 1 77 . 1 . 1 18 18 ASP C C 13 176.197 0.008 . 1 . . . . . 17 ASP C . 50906 1 78 . 1 . 1 18 18 ASP CA C 13 54.057 0.007 . 1 . . . . . 17 ASP CA . 50906 1 79 . 1 . 1 18 18 ASP CB C 13 40.933 0.004 . 1 . . . . . 17 ASP CB . 50906 1 80 . 1 . 1 18 18 ASP N N 15 121.588 0.140 . 1 . . . . . 17 ASP N . 50906 1 81 . 1 . 1 19 19 GLU H H 1 8.412 0.001 . 1 . . . . . 18 GLU H . 50906 1 82 . 1 . 1 19 19 GLU C C 13 176.073 0.000 . 1 . . . . . 18 GLU C . 50906 1 83 . 1 . 1 19 19 GLU CA C 13 56.179 0.020 . 1 . . . . . 18 GLU CA . 50906 1 84 . 1 . 1 19 19 GLU CB C 13 30.122 0.029 . 1 . . . . . 18 GLU CB . 50906 1 85 . 1 . 1 19 19 GLU N N 15 121.368 0.025 . 1 . . . . . 18 GLU N . 50906 1 86 . 1 . 1 20 20 PHE H H 1 8.295 0.000 . 1 . . . . . 19 PHE H . 50906 1 87 . 1 . 1 20 20 PHE C C 13 175.231 0.000 . 1 . . . . . 19 PHE C . 50906 1 88 . 1 . 1 20 20 PHE CA C 13 57.432 0.001 . 1 . . . . . 19 PHE CA . 50906 1 89 . 1 . 1 20 20 PHE CB C 13 39.583 0.011 . 1 . . . . . 19 PHE CB . 50906 1 90 . 1 . 1 20 20 PHE N N 15 121.544 0.139 . 1 . . . . . 19 PHE N . 50906 1 91 . 1 . 1 21 21 GLU H H 1 8.172 0.009 . 1 . . . . . 20 GLU H . 50906 1 92 . 1 . 1 21 21 GLU C C 13 175.082 0.000 . 1 . . . . . 20 GLU C . 50906 1 93 . 1 . 1 21 21 GLU CA C 13 55.510 0.080 . 1 . . . . . 20 GLU CA . 50906 1 94 . 1 . 1 21 21 GLU CB C 13 30.595 0.013 . 1 . . . . . 20 GLU CB . 50906 1 95 . 1 . 1 21 21 GLU N N 15 124.221 0.109 . 1 . . . . . 20 GLU N . 50906 1 96 . 1 . 1 22 22 GLU H H 1 8.348 0.017 . 1 . . . . . 21 GLU H . 50906 1 97 . 1 . 1 22 22 GLU C C 13 175.725 0.009 . 1 . . . . . 21 GLU C . 50906 1 98 . 1 . 1 22 22 GLU CA C 13 56.075 0.005 . 1 . . . . . 21 GLU CA . 50906 1 99 . 1 . 1 22 22 GLU CB C 13 30.416 0.013 . 1 . . . . . 21 GLU CB . 50906 1 100 . 1 . 1 22 22 GLU N N 15 123.520 0.112 . 1 . . . . . 21 GLU N . 50906 1 101 . 1 . 1 23 23 PHE H H 1 8.491 0.003 . 1 . . . . . 22 PHE H . 50906 1 102 . 1 . 1 23 23 PHE C C 13 173.591 0.000 . 1 . . . . . 22 PHE C . 50906 1 103 . 1 . 1 23 23 PHE CA C 13 54.342 0.000 . 1 . . . . . 22 PHE CA . 50906 1 104 . 1 . 1 23 23 PHE CB C 13 38.923 0.000 . 1 . . . . . 22 PHE CB . 50906 1 105 . 1 . 1 23 23 PHE N N 15 122.021 0.023 . 1 . . . . . 22 PHE N . 50906 1 106 . 1 . 1 24 24 PRO C C 13 176.551 0.000 . 1 . . . . . 23 PRO C . 50906 1 107 . 1 . 1 24 24 PRO CA C 13 62.496 0.000 . 1 . . . . . 23 PRO CA . 50906 1 108 . 1 . 1 24 24 PRO CB C 13 31.848 0.039 . 1 . . . . . 23 PRO CB . 50906 1 109 . 1 . 1 25 25 ALA H H 1 8.518 0.001 . 1 . . . . . 24 ALA H . 50906 1 110 . 1 . 1 25 25 ALA C C 13 178.040 0.000 . 1 . . . . . 24 ALA C . 50906 1 111 . 1 . 1 25 25 ALA CA C 13 52.214 0.000 . 1 . . . . . 24 ALA CA . 50906 1 112 . 1 . 1 25 25 ALA CB C 13 19.121 0.000 . 1 . . . . . 24 ALA CB . 50906 1 113 . 1 . 1 25 25 ALA N N 15 125.137 0.170 . 1 . . . . . 24 ALA N . 50906 1 114 . 1 . 1 26 26 GLU H H 1 8.529 0.005 . 1 . . . . . 25 GLU H . 50906 1 115 . 1 . 1 26 26 GLU C C 13 176.179 0.004 . 1 . . . . . 25 GLU C . 50906 1 116 . 1 . 1 26 26 GLU CA C 13 56.198 0.006 . 1 . . . . . 25 GLU CA . 50906 1 117 . 1 . 1 26 26 GLU CB C 13 30.113 0.002 . 1 . . . . . 25 GLU CB . 50906 1 118 . 1 . 1 26 26 GLU N N 15 120.531 0.022 . 1 . . . . . 25 GLU N . 50906 1 119 . 1 . 1 27 27 ASP H H 1 8.407 0.000 . 1 . . . . . 26 ASP H . 50906 1 120 . 1 . 1 27 27 ASP C C 13 175.977 0.000 . 1 . . . . . 26 ASP C . 50906 1 121 . 1 . 1 27 27 ASP CA C 13 53.808 0.000 . 1 . . . . . 26 ASP CA . 50906 1 122 . 1 . 1 27 27 ASP CB C 13 40.679 0.000 . 1 . . . . . 26 ASP CB . 50906 1 123 . 1 . 1 27 27 ASP N N 15 121.474 0.000 . 1 . . . . . 26 ASP N . 50906 1 124 . 1 . 1 28 28 TRP H H 1 8.171 0.000 . 1 . . . . . 27 TRP H . 50906 1 125 . 1 . 1 28 28 TRP C C 13 176.246 0.000 . 1 . . . . . 27 TRP C . 50906 1 126 . 1 . 1 28 28 TRP CA C 13 57.025 0.000 . 1 . . . . . 27 TRP CA . 50906 1 127 . 1 . 1 28 28 TRP CB C 13 29.160 0.000 . 1 . . . . . 27 TRP CB . 50906 1 128 . 1 . 1 28 28 TRP N N 15 122.173 0.000 . 1 . . . . . 27 TRP N . 50906 1 129 . 1 . 1 29 29 ALA H H 1 8.157 0.000 . 1 . . . . . 28 ALA H . 50906 1 130 . 1 . 1 29 29 ALA C C 13 177.768 0.000 . 1 . . . . . 28 ALA C . 50906 1 131 . 1 . 1 29 29 ALA CA C 13 52.404 0.022 . 1 . . . . . 28 ALA CA . 50906 1 132 . 1 . 1 29 29 ALA CB C 13 18.988 0.000 . 1 . . . . . 28 ALA CB . 50906 1 133 . 1 . 1 29 29 ALA N N 15 126.905 0.112 . 1 . . . . . 28 ALA N . 50906 1 134 . 1 . 1 30 30 GLY H H 1 7.421 0.001 . 1 . . . . . 29 GLY H . 50906 1 135 . 1 . 1 30 30 GLY C C 13 173.863 0.020 . 1 . . . . . 29 GLY C . 50906 1 136 . 1 . 1 30 30 GLY CA C 13 44.830 0.019 . 1 . . . . . 29 GLY CA . 50906 1 137 . 1 . 1 30 30 GLY N N 15 106.864 0.153 . 1 . . . . . 29 GLY N . 50906 1 138 . 1 . 1 31 31 LEU H H 1 8.082 0.000 . 1 . . . . . 30 LEU H . 50906 1 139 . 1 . 1 31 31 LEU C C 13 177.230 0.004 . 1 . . . . . 30 LEU C . 50906 1 140 . 1 . 1 31 31 LEU CA C 13 54.611 0.015 . 1 . . . . . 30 LEU CA . 50906 1 141 . 1 . 1 31 31 LEU CB C 13 42.115 0.034 . 1 . . . . . 30 LEU CB . 50906 1 142 . 1 . 1 31 31 LEU N N 15 121.219 0.000 . 1 . . . . . 30 LEU N . 50906 1 143 . 1 . 1 32 32 ASP H H 1 8.524 0.000 . 1 . . . . . 31 ASP H . 50906 1 144 . 1 . 1 32 32 ASP C C 13 176.296 0.002 . 1 . . . . . 31 ASP C . 50906 1 145 . 1 . 1 32 32 ASP CA C 13 54.159 0.000 . 1 . . . . . 31 ASP CA . 50906 1 146 . 1 . 1 32 32 ASP CB C 13 40.928 0.011 . 1 . . . . . 31 ASP CB . 50906 1 147 . 1 . 1 32 32 ASP N N 15 121.713 0.117 . 1 . . . . . 31 ASP N . 50906 1 148 . 1 . 1 33 33 GLU H H 1 8.446 0.000 . 1 . . . . . 32 GLU H . 50906 1 149 . 1 . 1 33 33 GLU C C 13 176.169 0.000 . 1 . . . . . 32 GLU C . 50906 1 150 . 1 . 1 33 33 GLU CA C 13 56.256 0.000 . 1 . . . . . 32 GLU CA . 50906 1 151 . 1 . 1 33 33 GLU CB C 13 30.304 0.008 . 1 . . . . . 32 GLU CB . 50906 1 152 . 1 . 1 33 33 GLU N N 15 121.509 0.000 . 1 . . . . . 32 GLU N . 50906 1 153 . 1 . 1 34 34 ASP H H 1 8.489 0.001 . 1 . . . . . 33 ASP H . 50906 1 154 . 1 . 1 34 34 ASP C C 13 176.568 0.000 . 1 . . . . . 33 ASP C . 50906 1 155 . 1 . 1 34 34 ASP CA C 13 54.038 0.000 . 1 . . . . . 33 ASP CA . 50906 1 156 . 1 . 1 34 34 ASP CB C 13 40.926 0.004 . 1 . . . . . 33 ASP CB . 50906 1 157 . 1 . 1 34 34 ASP N N 15 121.847 0.002 . 1 . . . . . 33 ASP N . 50906 1 158 . 1 . 1 35 35 GLU H H 1 8.495 0.014 . 1 . . . . . 34 GLU H . 50906 1 159 . 1 . 1 35 35 GLU C C 13 176.165 0.000 . 1 . . . . . 34 GLU C . 50906 1 160 . 1 . 1 35 35 GLU CA C 13 56.412 0.026 . 1 . . . . . 34 GLU CA . 50906 1 161 . 1 . 1 35 35 GLU CB C 13 30.284 0.019 . 1 . . . . . 34 GLU CB . 50906 1 162 . 1 . 1 35 35 GLU N N 15 122.257 0.169 . 1 . . . . . 34 GLU N . 50906 1 163 . 1 . 1 36 36 ASP H H 1 8.475 0.010 . 1 . . . . . 35 ASP H . 50906 1 164 . 1 . 1 36 36 ASP C C 13 175.976 0.000 . 1 . . . . . 35 ASP C . 50906 1 165 . 1 . 1 36 36 ASP CA C 13 54.225 0.057 . 1 . . . . . 35 ASP CA . 50906 1 166 . 1 . 1 36 36 ASP CB C 13 40.819 0.029 . 1 . . . . . 35 ASP CB . 50906 1 167 . 1 . 1 36 36 ASP N N 15 121.351 0.125 . 1 . . . . . 35 ASP N . 50906 1 168 . 1 . 1 37 37 ALA H H 1 8.113 0.015 . 1 . . . . . 36 ALA H . 50906 1 169 . 1 . 1 37 37 ALA C C 13 177.657 0.005 . 1 . . . . . 36 ALA C . 50906 1 170 . 1 . 1 37 37 ALA CA C 13 52.360 0.007 . 1 . . . . . 36 ALA CA . 50906 1 171 . 1 . 1 37 37 ALA CB C 13 18.840 0.016 . 1 . . . . . 36 ALA CB . 50906 1 172 . 1 . 1 37 37 ALA N N 15 124.136 0.000 . 1 . . . . . 36 ALA N . 50906 1 173 . 1 . 1 38 38 HIS H H 1 8.406 0.018 . 1 . . . . . 37 HIS H . 50906 1 174 . 1 . 1 38 38 HIS C C 13 174.684 0.000 . 1 . . . . . 37 HIS C . 50906 1 175 . 1 . 1 38 38 HIS CA C 13 55.341 0.033 . 1 . . . . . 37 HIS CA . 50906 1 176 . 1 . 1 38 38 HIS CB C 13 29.079 0.010 . 1 . . . . . 37 HIS CB . 50906 1 177 . 1 . 1 38 38 HIS N N 15 118.530 0.000 . 1 . . . . . 37 HIS N . 50906 1 178 . 1 . 1 39 39 VAL H H 1 8.046 0.004 . 1 . . . . . 38 VAL H . 50906 1 179 . 1 . 1 39 39 VAL C C 13 175.632 0.000 . 1 . . . . . 38 VAL C . 50906 1 180 . 1 . 1 39 39 VAL CA C 13 62.113 0.005 . 1 . . . . . 38 VAL CA . 50906 1 181 . 1 . 1 39 39 VAL CB C 13 32.390 0.026 . 1 . . . . . 38 VAL CB . 50906 1 182 . 1 . 1 39 39 VAL N N 15 122.092 0.100 . 1 . . . . . 38 VAL N . 50906 1 183 . 1 . 1 40 40 TRP H H 1 8.307 0.000 . 1 . . . . . 39 TRP H . 50906 1 184 . 1 . 1 40 40 TRP C C 13 175.969 0.000 . 1 . . . . . 39 TRP C . 50906 1 185 . 1 . 1 40 40 TRP CA C 13 56.811 0.002 . 1 . . . . . 39 TRP CA . 50906 1 186 . 1 . 1 40 40 TRP CB C 13 29.356 0.049 . 1 . . . . . 39 TRP CB . 50906 1 187 . 1 . 1 40 40 TRP N N 15 125.190 0.142 . 1 . . . . . 39 TRP N . 50906 1 188 . 1 . 1 41 41 GLU H H 1 8.084 0.011 . 1 . . . . . 40 GLU H . 50906 1 189 . 1 . 1 41 41 GLU C C 13 175.539 0.000 . 1 . . . . . 40 GLU C . 50906 1 190 . 1 . 1 41 41 GLU CA C 13 55.747 0.037 . 1 . . . . . 40 GLU CA . 50906 1 191 . 1 . 1 41 41 GLU CB C 13 30.539 0.030 . 1 . . . . . 40 GLU CB . 50906 1 192 . 1 . 1 41 41 GLU N N 15 123.080 0.131 . 1 . . . . . 40 GLU N . 50906 1 193 . 1 . 1 42 42 ASP H H 1 8.248 0.000 . 1 . . . . . 41 ASP H . 50906 1 194 . 1 . 1 42 42 ASP C C 13 175.644 0.000 . 1 . . . . . 41 ASP C . 50906 1 195 . 1 . 1 42 42 ASP CA C 13 54.156 0.020 . 1 . . . . . 41 ASP CA . 50906 1 196 . 1 . 1 42 42 ASP CB C 13 40.880 0.021 . 1 . . . . . 41 ASP CB . 50906 1 197 . 1 . 1 42 42 ASP N N 15 121.473 0.145 . 1 . . . . . 41 ASP N . 50906 1 198 . 1 . 1 43 43 ASN H H 1 8.291 0.000 . 1 . . . . . 42 ASN H . 50906 1 199 . 1 . 1 43 43 ASN C C 13 174.911 0.001 . 1 . . . . . 42 ASN C . 50906 1 200 . 1 . 1 43 43 ASN CA C 13 52.777 0.026 . 1 . . . . . 42 ASN CA . 50906 1 201 . 1 . 1 43 43 ASN CB C 13 38.788 0.016 . 1 . . . . . 42 ASN CB . 50906 1 202 . 1 . 1 43 43 ASN N N 15 118.783 0.151 . 1 . . . . . 42 ASN N . 50906 1 203 . 1 . 1 44 44 TRP H H 1 8.203 0.009 . 1 . . . . . 43 TRP H . 50906 1 204 . 1 . 1 44 44 TRP C C 13 175.923 0.003 . 1 . . . . . 43 TRP C . 50906 1 205 . 1 . 1 44 44 TRP CA C 13 57.000 0.000 . 1 . . . . . 43 TRP CA . 50906 1 206 . 1 . 1 44 44 TRP CB C 13 29.139 0.000 . 1 . . . . . 43 TRP CB . 50906 1 207 . 1 . 1 44 44 TRP N N 15 122.255 0.148 . 1 . . . . . 43 TRP N . 50906 1 208 . 1 . 1 45 45 ASP H H 1 8.191 0.000 . 1 . . . . . 44 ASP H . 50906 1 209 . 1 . 1 45 45 ASP C C 13 175.716 0.000 . 1 . . . . . 44 ASP C . 50906 1 210 . 1 . 1 45 45 ASP CA C 13 53.721 0.000 . 1 . . . . . 44 ASP CA . 50906 1 211 . 1 . 1 45 45 ASP CB C 13 40.880 0.023 . 1 . . . . . 44 ASP CB . 50906 1 212 . 1 . 1 45 45 ASP N N 15 122.328 0.000 . 1 . . . . . 44 ASP N . 50906 1 213 . 1 . 1 46 46 ASP H H 1 8.115 0.000 . 1 . . . . . 45 ASP H . 50906 1 214 . 1 . 1 46 46 ASP C C 13 176.144 0.000 . 1 . . . . . 45 ASP C . 50906 1 215 . 1 . 1 46 46 ASP CA C 13 54.311 0.012 . 1 . . . . . 45 ASP CA . 50906 1 216 . 1 . 1 46 46 ASP CB C 13 41.075 0.000 . 1 . . . . . 45 ASP CB . 50906 1 217 . 1 . 1 46 46 ASP N N 15 121.114 0.146 . 1 . . . . . 45 ASP N . 50906 1 218 . 1 . 1 47 47 ASP H H 1 8.349 0.014 . 1 . . . . . 46 ASP H . 50906 1 219 . 1 . 1 47 47 ASP C C 13 176.069 0.000 . 1 . . . . . 46 ASP C . 50906 1 220 . 1 . 1 47 47 ASP CA C 13 54.132 0.001 . 1 . . . . . 46 ASP CA . 50906 1 221 . 1 . 1 47 47 ASP CB C 13 40.755 0.024 . 1 . . . . . 46 ASP CB . 50906 1 222 . 1 . 1 47 47 ASP N N 15 120.620 0.000 . 1 . . . . . 46 ASP N . 50906 1 223 . 1 . 1 48 48 ASN H H 1 8.335 0.000 . 1 . . . . . 47 ASN H . 50906 1 224 . 1 . 1 48 48 ASN C C 13 175.146 0.000 . 1 . . . . . 47 ASN C . 50906 1 225 . 1 . 1 48 48 ASN CA C 13 53.009 0.005 . 1 . . . . . 47 ASN CA . 50906 1 226 . 1 . 1 48 48 ASN CB C 13 38.781 0.026 . 1 . . . . . 47 ASN CB . 50906 1 227 . 1 . 1 48 48 ASN N N 15 119.321 0.000 . 1 . . . . . 47 ASN N . 50906 1 228 . 1 . 1 49 49 VAL H H 1 8.157 0.010 . 1 . . . . . 48 VAL H . 50906 1 229 . 1 . 1 49 49 VAL C C 13 176.298 0.000 . 1 . . . . . 48 VAL C . 50906 1 230 . 1 . 1 49 49 VAL CA C 13 62.048 0.011 . 1 . . . . . 48 VAL CA . 50906 1 231 . 1 . 1 49 49 VAL CB C 13 32.462 0.000 . 1 . . . . . 48 VAL CB . 50906 1 232 . 1 . 1 49 49 VAL N N 15 120.949 0.000 . 1 . . . . . 48 VAL N . 50906 1 233 . 1 . 1 50 50 GLU H H 1 8.560 0.013 . 1 . . . . . 49 GLU H . 50906 1 234 . 1 . 1 50 50 GLU C C 13 176.256 0.000 . 1 . . . . . 49 GLU C . 50906 1 235 . 1 . 1 50 50 GLU CA C 13 56.228 0.064 . 1 . . . . . 49 GLU CA . 50906 1 236 . 1 . 1 50 50 GLU CB C 13 30.191 0.000 . 1 . . . . . 49 GLU CB . 50906 1 237 . 1 . 1 50 50 GLU N N 15 124.910 0.000 . 1 . . . . . 49 GLU N . 50906 1 238 . 1 . 1 51 51 ASP H H 1 8.394 0.011 . 1 . . . . . 50 ASP H . 50906 1 239 . 1 . 1 51 51 ASP C C 13 175.839 0.000 . 1 . . . . . 50 ASP C . 50906 1 240 . 1 . 1 51 51 ASP CA C 13 54.032 0.063 . 1 . . . . . 50 ASP CA . 50906 1 241 . 1 . 1 51 51 ASP CB C 13 41.045 0.010 . 1 . . . . . 50 ASP CB . 50906 1 242 . 1 . 1 51 51 ASP N N 15 122.014 0.122 . 1 . . . . . 50 ASP N . 50906 1 243 . 1 . 1 52 52 ASP H H 1 8.376 0.012 . 1 . . . . . 51 ASP H . 50906 1 244 . 1 . 1 52 52 ASP C C 13 177.030 0.000 . 1 . . . . . 51 ASP C . 50906 1 245 . 1 . 1 52 52 ASP CA C 13 54.354 0.021 . 1 . . . . . 51 ASP CA . 50906 1 246 . 1 . 1 52 52 ASP CB C 13 40.947 0.001 . 1 . . . . . 51 ASP CB . 50906 1 247 . 1 . 1 52 52 ASP N N 15 120.990 0.146 . 1 . . . . . 51 ASP N . 50906 1 248 . 1 . 1 53 53 PHE H H 1 8.422 0.000 . 1 . . . . . 52 PHE H . 50906 1 249 . 1 . 1 53 53 PHE C C 13 177.056 0.000 . 1 . . . . . 52 PHE C . 50906 1 250 . 1 . 1 53 53 PHE CA C 13 58.867 0.014 . 1 . . . . . 52 PHE CA . 50906 1 251 . 1 . 1 53 53 PHE CB C 13 38.503 0.056 . 1 . . . . . 52 PHE CB . 50906 1 252 . 1 . 1 53 53 PHE N N 15 121.229 0.000 . 1 . . . . . 52 PHE N . 50906 1 253 . 1 . 1 54 54 SER H H 1 8.388 0.014 . 1 . . . . . 53 SER H . 50906 1 254 . 1 . 1 54 54 SER C C 13 175.801 0.000 . 1 . . . . . 53 SER C . 50906 1 255 . 1 . 1 54 54 SER CA C 13 60.076 0.008 . 1 . . . . . 53 SER CA . 50906 1 256 . 1 . 1 54 54 SER CB C 13 62.864 0.000 . 1 . . . . . 53 SER CB . 50906 1 257 . 1 . 1 54 54 SER N N 15 116.285 0.154 . 1 . . . . . 53 SER N . 50906 1 258 . 1 . 1 55 55 ASN H H 1 8.387 0.000 . 1 . . . . . 54 ASN H . 50906 1 259 . 1 . 1 55 55 ASN C C 13 176.593 0.000 . 1 . . . . . 54 ASN C . 50906 1 260 . 1 . 1 55 55 ASN CA C 13 54.385 0.000 . 1 . . . . . 54 ASN CA . 50906 1 261 . 1 . 1 55 55 ASN CB C 13 38.052 0.038 . 1 . . . . . 54 ASN CB . 50906 1 262 . 1 . 1 55 55 ASN N N 15 120.679 0.000 . 1 . . . . . 54 ASN N . 50906 1 263 . 1 . 1 56 56 GLN H H 1 8.257 0.000 . 1 . . . . . 55 GLN H . 50906 1 264 . 1 . 1 56 56 GLN C C 13 177.247 0.000 . 1 . . . . . 55 GLN C . 50906 1 265 . 1 . 1 56 56 GLN CA C 13 57.237 0.011 . 1 . . . . . 55 GLN CA . 50906 1 266 . 1 . 1 56 56 GLN CB C 13 28.481 0.055 . 1 . . . . . 55 GLN CB . 50906 1 267 . 1 . 1 56 56 GLN N N 15 120.758 0.126 . 1 . . . . . 55 GLN N . 50906 1 268 . 1 . 1 57 57 LEU H H 1 8.122 0.000 . 1 . . . . . 56 LEU H . 50906 1 269 . 1 . 1 57 57 LEU C C 13 178.477 0.000 . 1 . . . . . 56 LEU C . 50906 1 270 . 1 . 1 57 57 LEU CA C 13 56.235 0.043 . 1 . . . . . 56 LEU CA . 50906 1 271 . 1 . 1 57 57 LEU CB C 13 41.362 0.036 . 1 . . . . . 56 LEU CB . 50906 1 272 . 1 . 1 57 57 LEU N N 15 121.841 0.000 . 1 . . . . . 56 LEU N . 50906 1 273 . 1 . 1 58 58 ARG H H 1 8.098 0.000 . 1 . . . . . 57 ARG H . 50906 1 274 . 1 . 1 58 58 ARG C C 13 177.344 0.031 . 1 . . . . . 57 ARG C . 50906 1 275 . 1 . 1 58 58 ARG CA C 13 57.520 0.006 . 1 . . . . . 57 ARG CA . 50906 1 276 . 1 . 1 58 58 ARG CB C 13 30.019 0.000 . 1 . . . . . 57 ARG CB . 50906 1 277 . 1 . 1 58 58 ARG N N 15 120.497 0.000 . 1 . . . . . 57 ARG N . 50906 1 278 . 1 . 1 59 59 ALA H H 1 8.131 0.000 . 1 . . . . . 58 ALA H . 50906 1 279 . 1 . 1 59 59 ALA C C 13 179.329 0.000 . 1 . . . . . 58 ALA C . 50906 1 280 . 1 . 1 59 59 ALA CA C 13 53.663 0.023 . 1 . . . . . 58 ALA CA . 50906 1 281 . 1 . 1 59 59 ALA CB C 13 18.388 0.031 . 1 . . . . . 58 ALA CB . 50906 1 282 . 1 . 1 59 59 ALA N N 15 122.877 0.020 . 1 . . . . . 58 ALA N . 50906 1 283 . 1 . 1 60 60 GLU H H 1 8.184 0.002 . 1 . . . . . 59 GLU H . 50906 1 284 . 1 . 1 60 60 GLU C C 13 177.838 0.000 . 1 . . . . . 59 GLU C . 50906 1 285 . 1 . 1 60 60 GLU CA C 13 57.414 0.006 . 1 . . . . . 59 GLU CA . 50906 1 286 . 1 . 1 60 60 GLU CB C 13 29.454 0.080 . 1 . . . . . 59 GLU CB . 50906 1 287 . 1 . 1 60 60 GLU N N 15 119.138 0.003 . 1 . . . . . 59 GLU N . 50906 1 288 . 1 . 1 61 61 LEU H H 1 8.086 0.000 . 1 . . . . . 60 LEU H . 50906 1 289 . 1 . 1 61 61 LEU C C 13 178.809 0.000 . 1 . . . . . 60 LEU C . 50906 1 290 . 1 . 1 61 61 LEU CA C 13 56.231 0.041 . 1 . . . . . 60 LEU CA . 50906 1 291 . 1 . 1 61 61 LEU CB C 13 41.592 0.031 . 1 . . . . . 60 LEU CB . 50906 1 292 . 1 . 1 61 61 LEU N N 15 121.083 0.000 . 1 . . . . . 60 LEU N . 50906 1 293 . 1 . 1 62 62 GLU H H 1 8.180 0.000 . 1 . . . . . 61 GLU H . 50906 1 294 . 1 . 1 62 62 GLU C C 13 177.453 0.000 . 1 . . . . . 61 GLU C . 50906 1 295 . 1 . 1 62 62 GLU CA C 13 57.208 0.000 . 1 . . . . . 61 GLU CA . 50906 1 296 . 1 . 1 62 62 GLU CB C 13 29.638 0.083 . 1 . . . . . 61 GLU CB . 50906 1 297 . 1 . 1 62 62 GLU N N 15 119.723 0.171 . 1 . . . . . 61 GLU N . 50906 1 298 . 1 . 1 63 63 LYS H H 1 7.982 0.015 . 1 . . . . . 62 LYS H . 50906 1 299 . 1 . 1 63 63 LYS C C 13 176.983 0.000 . 1 . . . . . 62 LYS C . 50906 1 300 . 1 . 1 63 63 LYS CA C 13 56.954 0.000 . 1 . . . . . 62 LYS CA . 50906 1 301 . 1 . 1 63 63 LYS CB C 13 32.448 0.000 . 1 . . . . . 62 LYS CB . 50906 1 302 . 1 . 1 63 63 LYS N N 15 120.580 0.069 . 1 . . . . . 62 LYS N . 50906 1 303 . 1 . 1 64 64 HIS H H 1 8.145 0.016 . 1 . . . . . 63 HIS H . 50906 1 304 . 1 . 1 64 64 HIS C C 13 175.927 0.000 . 1 . . . . . 63 HIS C . 50906 1 305 . 1 . 1 64 64 HIS CA C 13 56.090 0.049 . 1 . . . . . 63 HIS CA . 50906 1 306 . 1 . 1 64 64 HIS CB C 13 30.178 0.000 . 1 . . . . . 63 HIS CB . 50906 1 307 . 1 . 1 64 64 HIS N N 15 118.435 0.249 . 1 . . . . . 63 HIS N . 50906 1 308 . 1 . 1 65 65 GLY H H 1 8.275 0.014 . 1 . . . . . 64 GLY H . 50906 1 309 . 1 . 1 65 65 GLY C C 13 173.853 0.000 . 1 . . . . . 64 GLY C . 50906 1 310 . 1 . 1 65 65 GLY CA C 13 45.129 0.000 . 1 . . . . . 64 GLY CA . 50906 1 311 . 1 . 1 65 65 GLY N N 15 109.361 0.000 . 1 . . . . . 64 GLY N . 50906 1 312 . 1 . 1 66 66 TYR H H 1 8.078 0.000 . 1 . . . . . 65 TYR H . 50906 1 313 . 1 . 1 66 66 TYR C C 13 175.482 0.000 . 1 . . . . . 65 TYR C . 50906 1 314 . 1 . 1 66 66 TYR CA C 13 57.832 0.034 . 1 . . . . . 65 TYR CA . 50906 1 315 . 1 . 1 66 66 TYR CB C 13 38.550 0.002 . 1 . . . . . 65 TYR CB . 50906 1 316 . 1 . 1 66 66 TYR N N 15 120.242 0.000 . 1 . . . . . 65 TYR N . 50906 1 317 . 1 . 1 67 67 LYS H H 1 8.222 0.000 . 1 . . . . . 66 LYS H . 50906 1 318 . 1 . 1 67 67 LYS C C 13 175.754 0.007 . 1 . . . . . 66 LYS C . 50906 1 319 . 1 . 1 67 67 LYS CA C 13 55.630 0.000 . 1 . . . . . 66 LYS CA . 50906 1 320 . 1 . 1 67 67 LYS CB C 13 32.936 0.060 . 1 . . . . . 66 LYS CB . 50906 1 321 . 1 . 1 67 67 LYS N N 15 123.974 0.000 . 1 . . . . . 66 LYS N . 50906 1 322 . 1 . 1 68 68 MET H H 1 8.445 0.014 . 1 . . . . . 67 MET H . 50906 1 323 . 1 . 1 68 68 MET C C 13 176.277 0.000 . 1 . . . . . 67 MET C . 50906 1 324 . 1 . 1 68 68 MET CA C 13 55.180 0.028 . 1 . . . . . 67 MET CA . 50906 1 325 . 1 . 1 68 68 MET CB C 13 32.557 0.000 . 1 . . . . . 67 MET CB . 50906 1 326 . 1 . 1 68 68 MET N N 15 122.648 0.000 . 1 . . . . . 67 MET N . 50906 1 327 . 1 . 1 69 69 GLU H H 1 8.631 0.010 . 1 . . . . . 68 GLU H . 50906 1 328 . 1 . 1 69 69 GLU C C 13 176.600 0.000 . 1 . . . . . 68 GLU C . 50906 1 329 . 1 . 1 69 69 GLU CA C 13 56.327 0.012 . 1 . . . . . 68 GLU CA . 50906 1 330 . 1 . 1 69 69 GLU CB C 13 30.200 0.000 . 1 . . . . . 68 GLU CB . 50906 1 331 . 1 . 1 69 69 GLU N N 15 123.044 0.000 . 1 . . . . . 68 GLU N . 50906 1 332 . 1 . 1 70 70 THR H H 1 8.346 0.000 . 1 . . . . . 69 THR H . 50906 1 333 . 1 . 1 70 70 THR C C 13 173.850 0.000 . 1 . . . . . 69 THR C . 50906 1 334 . 1 . 1 70 70 THR CA C 13 61.437 0.016 . 1 . . . . . 69 THR CA . 50906 1 335 . 1 . 1 70 70 THR CB C 13 69.740 0.010 . 1 . . . . . 69 THR CB . 50906 1 336 . 1 . 1 70 70 THR N N 15 115.162 0.102 . 1 . . . . . 69 THR N . 50906 1 337 . 1 . 1 71 71 SER H H 1 8.104 0.003 . 1 . . . . . 70 SER H . 50906 1 338 . 1 . 1 71 71 SER C C 13 177.638 0.000 . 1 . . . . . 70 SER C . 50906 1 339 . 1 . 1 71 71 SER CA C 13 59.902 0.000 . 1 . . . . . 70 SER CA . 50906 1 340 . 1 . 1 71 71 SER CB C 13 64.506 0.000 . 1 . . . . . 70 SER CB . 50906 1 341 . 1 . 1 71 71 SER N N 15 123.806 0.075 . 1 . . . . . 70 SER N . 50906 1 stop_ save_