################################### # 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 18494 _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' . . . 18494 1 2 '3D HNCO' . . . 18494 1 3 '3D HNCA' . . . 18494 1 4 '3D HNCACB' . . . 18494 1 5 '3D HCACO' . . . 18494 1 6 '3D HN(CO)CA' . . . 18494 1 7 '3D 1H-15N NOESY' . . . 18494 1 8 '3D HN(COCA)CB' . . . 18494 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 14 14 PHE H H 1 8.390 0.001 . 1 . . . . 2 PHE H . 18494 1 2 . 1 1 14 14 PHE C C 13 176.592 0.100 . 1 . . . . 2 PHE C . 18494 1 3 . 1 1 14 14 PHE CA C 13 59.820 0.100 . 1 . . . . 2 PHE CA . 18494 1 4 . 1 1 14 14 PHE CB C 13 38.247 0.100 . 1 . . . . 2 PHE CB . 18494 1 5 . 1 1 14 14 PHE N N 15 122.026 0.010 . 1 . . . . 2 PHE N . 18494 1 6 . 1 1 15 15 THR H H 1 8.034 0.001 . 1 . . . . 3 THR H . 18494 1 7 . 1 1 15 15 THR C C 13 176.276 0.100 . 1 . . . . 3 THR C . 18494 1 8 . 1 1 15 15 THR CA C 13 65.286 0.100 . 1 . . . . 3 THR CA . 18494 1 9 . 1 1 15 15 THR CB C 13 68.212 0.100 . 1 . . . . 3 THR CB . 18494 1 10 . 1 1 15 15 THR N N 15 115.661 0.010 . 1 . . . . 3 THR N . 18494 1 11 . 1 1 16 16 LYS H H 1 8.044 0.001 . 1 . . . . 4 LYS H . 18494 1 12 . 1 1 16 16 LYS C C 13 178.718 0.100 . 1 . . . . 4 LYS C . 18494 1 13 . 1 1 16 16 LYS CA C 13 58.845 0.100 . 1 . . . . 4 LYS CA . 18494 1 14 . 1 1 16 16 LYS CB C 13 31.436 0.100 . 1 . . . . 4 LYS CB . 18494 1 15 . 1 1 16 16 LYS N N 15 122.782 0.010 . 1 . . . . 4 LYS N . 18494 1 16 . 1 1 17 17 ALA H H 1 8.006 0.001 . 1 . . . . 5 ALA H . 18494 1 17 . 1 1 17 17 ALA C C 13 179.537 0.100 . 1 . . . . 5 ALA C . 18494 1 18 . 1 1 17 17 ALA CA C 13 54.713 0.100 . 1 . . . . 5 ALA CA . 18494 1 19 . 1 1 17 17 ALA CB C 13 17.836 0.100 . 1 . . . . 5 ALA CB . 18494 1 20 . 1 1 17 17 ALA N N 15 124.638 0.010 . 1 . . . . 5 ALA N . 18494 1 21 . 1 1 18 18 VAL H H 1 7.996 0.001 . 1 . . . . 6 VAL H . 18494 1 22 . 1 1 18 18 VAL C C 13 177.540 0.100 . 1 . . . . 6 VAL C . 18494 1 23 . 1 1 18 18 VAL CA C 13 66.524 0.100 . 1 . . . . 6 VAL CA . 18494 1 24 . 1 1 18 18 VAL CB C 13 30.763 0.100 . 1 . . . . 6 VAL CB . 18494 1 25 . 1 1 18 18 VAL N N 15 119.370 0.010 . 1 . . . . 6 VAL N . 18494 1 26 . 1 1 19 19 LEU H H 1 8.221 0.001 . 1 . . . . 7 LEU H . 18494 1 27 . 1 1 19 19 LEU C C 13 179.980 0.100 . 1 . . . . 7 LEU C . 18494 1 28 . 1 1 19 19 LEU CA C 13 58.332 0.100 . 1 . . . . 7 LEU CA . 18494 1 29 . 1 1 19 19 LEU CB C 13 40.837 0.100 . 1 . . . . 7 LEU CB . 18494 1 30 . 1 1 19 19 LEU N N 15 122.767 0.010 . 1 . . . . 7 LEU N . 18494 1 31 . 1 1 20 20 SER H H 1 8.063 0.001 . 1 . . . . 8 SER H . 18494 1 32 . 1 1 20 20 SER C C 13 179.867 0.100 . 1 . . . . 8 SER C . 18494 1 33 . 1 1 20 20 SER CA C 13 62.554 0.100 . 1 . . . . 8 SER CA . 18494 1 34 . 1 1 20 20 SER CB C 13 62.904 0.100 . 1 . . . . 8 SER CB . 18494 1 35 . 1 1 20 20 SER N N 15 118.649 0.010 . 1 . . . . 8 SER N . 18494 1 36 . 1 1 22 22 PHE H H 1 8.352 0.001 . 1 . . . . 10 PHE H . 18494 1 37 . 1 1 22 22 PHE C C 13 177.361 0.100 . 1 . . . . 10 PHE C . 18494 1 38 . 1 1 22 22 PHE CA C 13 62.256 0.100 . 1 . . . . 10 PHE CA . 18494 1 39 . 1 1 22 22 PHE CB C 13 38.273 0.100 . 1 . . . . 10 PHE CB . 18494 1 40 . 1 1 22 22 PHE N N 15 117.907 0.010 . 1 . . . . 10 PHE N . 18494 1 41 . 1 1 23 23 SER H H 1 8.173 0.001 . 1 . . . . 11 SER H . 18494 1 42 . 1 1 23 23 SER C C 13 177.147 0.100 . 1 . . . . 11 SER C . 18494 1 43 . 1 1 23 23 SER CA C 13 63.051 0.100 . 1 . . . . 11 SER CA . 18494 1 44 . 1 1 23 23 SER N N 15 119.168 0.010 . 1 . . . . 11 SER N . 18494 1 45 . 1 1 25 25 ALA H H 1 8.452 0.001 . 1 . . . . 13 ALA H . 18494 1 46 . 1 1 25 25 ALA C C 13 178.522 0.100 . 1 . . . . 13 ALA C . 18494 1 47 . 1 1 25 25 ALA CA C 13 55.393 0.100 . 1 . . . . 13 ALA CA . 18494 1 48 . 1 1 25 25 ALA CB C 13 16.369 0.100 . 1 . . . . 13 ALA CB . 18494 1 49 . 1 1 25 25 ALA N N 15 122.683 0.010 . 1 . . . . 13 ALA N . 18494 1 50 . 1 1 26 26 LEU H H 1 7.822 0.001 . 1 . . . . 14 LEU H . 18494 1 51 . 1 1 26 26 LEU C C 13 178.287 0.100 . 1 . . . . 14 LEU C . 18494 1 52 . 1 1 26 26 LEU CA C 13 57.329 0.100 . 1 . . . . 14 LEU CA . 18494 1 53 . 1 1 26 26 LEU CB C 13 40.018 0.100 . 1 . . . . 14 LEU CB . 18494 1 54 . 1 1 26 26 LEU N N 15 119.548 0.010 . 1 . . . . 14 LEU N . 18494 1 55 . 1 1 27 27 VAL H H 1 7.478 0.001 . 1 . . . . 15 VAL H . 18494 1 56 . 1 1 27 27 VAL C C 13 177.415 0.100 . 1 . . . . 15 VAL C . 18494 1 57 . 1 1 27 27 VAL CA C 13 67.313 0.100 . 1 . . . . 15 VAL CA . 18494 1 58 . 1 1 27 27 VAL CB C 13 30.414 0.100 . 1 . . . . 15 VAL CB . 18494 1 59 . 1 1 27 27 VAL N N 15 119.276 0.010 . 1 . . . . 15 VAL N . 18494 1 60 . 1 1 28 28 LEU H H 1 8.115 0.001 . 1 . . . . 16 LEU H . 18494 1 61 . 1 1 28 28 LEU C C 13 178.339 0.100 . 1 . . . . 16 LEU C . 18494 1 62 . 1 1 28 28 LEU CA C 13 58.276 0.100 . 1 . . . . 16 LEU CA . 18494 1 63 . 1 1 28 28 LEU CB C 13 40.767 0.100 . 1 . . . . 16 LEU CB . 18494 1 64 . 1 1 28 28 LEU N N 15 120.648 0.010 . 1 . . . . 16 LEU N . 18494 1 65 . 1 1 29 29 GLU H H 1 8.709 0.001 . 1 . . . . 17 GLU H . 18494 1 66 . 1 1 29 29 GLU C C 13 181.405 0.100 . 1 . . . . 17 GLU C . 18494 1 67 . 1 1 29 29 GLU CA C 13 57.581 0.100 . 1 . . . . 17 GLU CA . 18494 1 68 . 1 1 29 29 GLU CB C 13 27.758 0.100 . 1 . . . . 17 GLU CB . 18494 1 69 . 1 1 29 29 GLU N N 15 119.399 0.010 . 1 . . . . 17 GLU N . 18494 1 70 . 1 1 30 30 LEU H H 1 8.476 0.001 . 1 . . . . 18 LEU H . 18494 1 71 . 1 1 30 30 LEU C C 13 178.138 0.100 . 1 . . . . 18 LEU C . 18494 1 72 . 1 1 30 30 LEU CA C 13 57.532 0.100 . 1 . . . . 18 LEU CA . 18494 1 73 . 1 1 30 30 LEU CB C 13 40.365 0.100 . 1 . . . . 18 LEU CB . 18494 1 74 . 1 1 30 30 LEU N N 15 122.024 0.010 . 1 . . . . 18 LEU N . 18494 1 75 . 1 1 31 31 ILE H H 1 8.243 0.001 . 1 . . . . 19 ILE H . 18494 1 76 . 1 1 31 31 ILE C C 13 177.514 0.100 . 1 . . . . 19 ILE C . 18494 1 77 . 1 1 31 31 ILE CA C 13 66.035 0.100 . 1 . . . . 19 ILE CA . 18494 1 78 . 1 1 31 31 ILE CB C 13 36.546 0.100 . 1 . . . . 19 ILE CB . 18494 1 79 . 1 1 31 31 ILE N N 15 122.464 0.010 . 1 . . . . 19 ILE N . 18494 1 80 . 1 1 32 32 VAL H H 1 8.249 0.001 . 1 . . . . 20 VAL H . 18494 1 81 . 1 1 32 32 VAL C C 13 177.328 0.100 . 1 . . . . 20 VAL C . 18494 1 82 . 1 1 32 32 VAL CA C 13 67.104 0.100 . 1 . . . . 20 VAL CA . 18494 1 83 . 1 1 32 32 VAL CB C 13 30.324 0.100 . 1 . . . . 20 VAL CB . 18494 1 84 . 1 1 32 32 VAL N N 15 121.990 0.010 . 1 . . . . 20 VAL N . 18494 1 85 . 1 1 33 33 LEU H H 1 7.977 0.001 . 1 . . . . 21 LEU H . 18494 1 86 . 1 1 33 33 LEU C C 13 178.513 0.100 . 1 . . . . 21 LEU C . 18494 1 87 . 1 1 33 33 LEU CA C 13 58.446 0.100 . 1 . . . . 21 LEU CA . 18494 1 88 . 1 1 33 33 LEU CB C 13 40.683 0.100 . 1 . . . . 21 LEU CB . 18494 1 89 . 1 1 33 33 LEU N N 15 120.890 0.010 . 1 . . . . 21 LEU N . 18494 1 90 . 1 1 34 34 PHE H H 1 8.916 0.001 . 1 . . . . 22 PHE H . 18494 1 91 . 1 1 34 34 PHE C C 13 177.563 0.100 . 1 . . . . 22 PHE C . 18494 1 92 . 1 1 34 34 PHE CA C 13 60.699 0.100 . 1 . . . . 22 PHE CA . 18494 1 93 . 1 1 34 34 PHE CB C 13 37.430 0.100 . 1 . . . . 22 PHE CB . 18494 1 94 . 1 1 34 34 PHE N N 15 119.485 0.010 . 1 . . . . 22 PHE N . 18494 1 95 . 1 1 35 35 TYR H H 1 8.927 0.001 . 1 . . . . 23 TYR H . 18494 1 96 . 1 1 35 35 TYR C C 13 177.282 0.100 . 1 . . . . 23 TYR C . 18494 1 97 . 1 1 35 35 TYR CA C 13 62.496 0.100 . 1 . . . . 23 TYR CA . 18494 1 98 . 1 1 35 35 TYR CB C 13 37.464 0.100 . 1 . . . . 23 TYR CB . 18494 1 99 . 1 1 35 35 TYR N N 15 123.275 0.010 . 1 . . . . 23 TYR N . 18494 1 100 . 1 1 36 36 TYR H H 1 8.354 0.001 . 1 . . . . 24 TYR H . 18494 1 101 . 1 1 36 36 TYR C C 13 180.583 0.100 . 1 . . . . 24 TYR C . 18494 1 102 . 1 1 36 36 TYR CA C 13 62.041 0.100 . 1 . . . . 24 TYR CA . 18494 1 103 . 1 1 36 36 TYR CB C 13 38.027 0.100 . 1 . . . . 24 TYR CB . 18494 1 104 . 1 1 36 36 TYR N N 15 119.803 0.010 . 1 . . . . 24 TYR N . 18494 1 105 . 1 1 37 37 LEU H H 1 9.095 0.001 . 1 . . . . 25 LEU H . 18494 1 106 . 1 1 37 37 LEU C C 13 179.776 0.100 . 1 . . . . 25 LEU C . 18494 1 107 . 1 1 37 37 LEU CA C 13 57.321 0.100 . 1 . . . . 25 LEU CA . 18494 1 108 . 1 1 37 37 LEU CB C 13 40.848 0.100 . 1 . . . . 25 LEU CB . 18494 1 109 . 1 1 37 37 LEU N N 15 122.400 0.010 . 1 . . . . 25 LEU N . 18494 1 110 . 1 1 38 38 TRP H H 1 8.959 0.001 . 1 . . . . 26 TRP H . 18494 1 111 . 1 1 38 38 TRP C C 13 177.602 0.100 . 1 . . . . 26 TRP C . 18494 1 112 . 1 1 38 38 TRP CA C 13 59.981 0.100 . 1 . . . . 26 TRP CA . 18494 1 113 . 1 1 38 38 TRP CB C 13 28.212 0.100 . 1 . . . . 26 TRP CB . 18494 1 114 . 1 1 38 38 TRP N N 15 123.657 0.010 . 1 . . . . 26 TRP N . 18494 1 115 . 1 1 39 39 ARG H H 1 8.211 0.001 . 1 . . . . 27 ARG H . 18494 1 116 . 1 1 39 39 ARG C C 13 177.260 0.100 . 1 . . . . 27 ARG C . 18494 1 117 . 1 1 39 39 ARG CA C 13 56.037 0.100 . 1 . . . . 27 ARG CA . 18494 1 118 . 1 1 39 39 ARG CB C 13 29.709 0.100 . 1 . . . . 27 ARG CB . 18494 1 119 . 1 1 39 39 ARG N N 15 115.605 0.010 . 1 . . . . 27 ARG N . 18494 1 120 . 1 1 40 40 GLY H H 1 7.923 0.001 . 1 . . . . 28 GLY H . 18494 1 121 . 1 1 40 40 GLY C C 13 173.978 0.100 . 1 . . . . 28 GLY C . 18494 1 122 . 1 1 40 40 GLY CA C 13 45.936 0.100 . 1 . . . . 28 GLY CA . 18494 1 123 . 1 1 40 40 GLY N N 15 110.088 0.010 . 1 . . . . 28 GLY N . 18494 1 124 . 1 1 41 41 LEU H H 1 7.228 0.001 . 1 . . . . 29 LEU H . 18494 1 125 . 1 1 41 41 LEU C C 13 176.172 0.100 . 1 . . . . 29 LEU C . 18494 1 126 . 1 1 41 41 LEU CA C 13 53.414 0.100 . 1 . . . . 29 LEU CA . 18494 1 127 . 1 1 41 41 LEU CB C 13 44.514 0.100 . 1 . . . . 29 LEU CB . 18494 1 128 . 1 1 41 41 LEU N N 15 120.992 0.010 . 1 . . . . 29 LEU N . 18494 1 129 . 1 1 42 42 ARG H H 1 8.586 0.001 . 1 . . . . 30 ARG H . 18494 1 130 . 1 1 42 42 ARG C C 13 171.971 0.100 . 1 . . . . 30 ARG C . 18494 1 131 . 1 1 42 42 ARG CA C 13 51.582 0.100 . 1 . . . . 30 ARG CA . 18494 1 132 . 1 1 42 42 ARG CB C 13 29.801 0.100 . 1 . . . . 30 ARG CB . 18494 1 133 . 1 1 42 42 ARG N N 15 122.231 0.010 . 1 . . . . 30 ARG N . 18494 1 134 . 1 1 44 44 VAL H H 1 8.966 0.001 . 1 . . . . 32 VAL H . 18494 1 135 . 1 1 44 44 VAL C C 13 178.157 0.100 . 1 . . . . 32 VAL C . 18494 1 136 . 1 1 44 44 VAL CA C 13 66.896 0.100 . 1 . . . . 32 VAL CA . 18494 1 137 . 1 1 44 44 VAL CB C 13 31.110 0.100 . 1 . . . . 32 VAL CB . 18494 1 138 . 1 1 44 44 VAL N N 15 122.841 0.010 . 1 . . . . 32 VAL N . 18494 1 139 . 1 1 45 45 GLU H H 1 10.408 0.001 . 1 . . . . 33 GLU H . 18494 1 140 . 1 1 45 45 GLU C C 13 178.070 0.100 . 1 . . . . 33 GLU C . 18494 1 141 . 1 1 45 45 GLU CA C 13 61.578 0.100 . 1 . . . . 33 GLU CA . 18494 1 142 . 1 1 45 45 GLU CB C 13 28.371 0.100 . 1 . . . . 33 GLU CB . 18494 1 143 . 1 1 45 45 GLU N N 15 121.539 0.010 . 1 . . . . 33 GLU N . 18494 1 144 . 1 1 46 46 PHE H H 1 7.679 0.001 . 1 . . . . 34 PHE H . 18494 1 145 . 1 1 46 46 PHE C C 13 177.691 0.100 . 1 . . . . 34 PHE C . 18494 1 146 . 1 1 46 46 PHE CA C 13 60.574 0.100 . 1 . . . . 34 PHE CA . 18494 1 147 . 1 1 46 46 PHE CB C 13 37.770 0.100 . 1 . . . . 34 PHE CB . 18494 1 148 . 1 1 46 46 PHE N N 15 120.569 0.010 . 1 . . . . 34 PHE N . 18494 1 149 . 1 1 47 47 TYR H H 1 7.294 0.001 . 1 . . . . 35 TYR H . 18494 1 150 . 1 1 47 47 TYR C C 13 177.406 0.100 . 1 . . . . 35 TYR C . 18494 1 151 . 1 1 47 47 TYR CA C 13 61.711 0.100 . 1 . . . . 35 TYR CA . 18494 1 152 . 1 1 47 47 TYR CB C 13 37.485 0.100 . 1 . . . . 35 TYR CB . 18494 1 153 . 1 1 47 47 TYR N N 15 121.775 0.010 . 1 . . . . 35 TYR N . 18494 1 154 . 1 1 48 48 LEU H H 1 8.221 0.001 . 1 . . . . 36 LEU H . 18494 1 155 . 1 1 48 48 LEU C C 13 178.158 0.100 . 1 . . . . 36 LEU C . 18494 1 156 . 1 1 48 48 LEU CA C 13 57.998 0.100 . 1 . . . . 36 LEU CA . 18494 1 157 . 1 1 48 48 LEU CB C 13 40.699 0.100 . 1 . . . . 36 LEU CB . 18494 1 158 . 1 1 48 48 LEU N N 15 121.158 0.010 . 1 . . . . 36 LEU N . 18494 1 159 . 1 1 49 49 ASN H H 1 8.005 0.001 . 1 . . . . 37 ASN H . 18494 1 160 . 1 1 49 49 ASN C C 13 176.758 0.100 . 1 . . . . 37 ASN C . 18494 1 161 . 1 1 49 49 ASN CA C 13 57.241 0.100 . 1 . . . . 37 ASN CA . 18494 1 162 . 1 1 49 49 ASN CB C 13 39.105 0.100 . 1 . . . . 37 ASN CB . 18494 1 163 . 1 1 49 49 ASN N N 15 118.523 0.010 . 1 . . . . 37 ASN N . 18494 1 164 . 1 1 50 50 LEU H H 1 7.299 0.001 . 1 . . . . 38 LEU H . 18494 1 165 . 1 1 50 50 LEU C C 13 178.772 0.100 . 1 . . . . 38 LEU C . 18494 1 166 . 1 1 50 50 LEU CA C 13 57.609 0.100 . 1 . . . . 38 LEU CA . 18494 1 167 . 1 1 50 50 LEU CB C 13 40.607 0.100 . 1 . . . . 38 LEU CB . 18494 1 168 . 1 1 50 50 LEU N N 15 119.317 0.010 . 1 . . . . 38 LEU N . 18494 1 169 . 1 1 51 51 GLY H H 1 7.978 0.001 . 1 . . . . 39 GLY H . 18494 1 170 . 1 1 51 51 GLY C C 13 174.159 0.100 . 1 . . . . 39 GLY C . 18494 1 171 . 1 1 51 51 GLY CA C 13 47.057 0.100 . 1 . . . . 39 GLY CA . 18494 1 172 . 1 1 51 51 GLY N N 15 107.651 0.010 . 1 . . . . 39 GLY N . 18494 1 173 . 1 1 52 52 LEU H H 1 8.092 0.001 . 1 . . . . 40 LEU H . 18494 1 174 . 1 1 52 52 LEU C C 13 181.157 0.100 . 1 . . . . 40 LEU C . 18494 1 175 . 1 1 52 52 LEU CA C 13 57.951 0.100 . 1 . . . . 40 LEU CA . 18494 1 176 . 1 1 52 52 LEU CB C 13 39.399 0.100 . 1 . . . . 40 LEU CB . 18494 1 177 . 1 1 52 52 LEU N N 15 122.291 0.010 . 1 . . . . 40 LEU N . 18494 1 178 . 1 1 53 53 LEU H H 1 8.695 0.001 . 1 . . . . 41 LEU H . 18494 1 179 . 1 1 53 53 LEU C C 13 178.664 0.100 . 1 . . . . 41 LEU C . 18494 1 180 . 1 1 53 53 LEU CA C 13 58.518 0.100 . 1 . . . . 41 LEU CA . 18494 1 181 . 1 1 53 53 LEU CB C 13 41.721 0.100 . 1 . . . . 41 LEU CB . 18494 1 182 . 1 1 53 53 LEU N N 15 128.659 0.010 . 1 . . . . 41 LEU N . 18494 1 183 . 1 1 54 54 GLY H H 1 8.287 0.001 . 1 . . . . 42 GLY H . 18494 1 184 . 1 1 54 54 GLY C C 13 171.590 0.100 . 1 . . . . 42 GLY C . 18494 1 185 . 1 1 54 54 GLY CA C 13 46.693 0.100 . 1 . . . . 42 GLY CA . 18494 1 186 . 1 1 54 54 GLY N N 15 108.092 0.010 . 1 . . . . 42 GLY N . 18494 1 187 . 1 1 55 55 LEU H H 1 7.196 0.001 . 1 . . . . 43 LEU H . 18494 1 188 . 1 1 55 55 LEU C C 13 178.060 0.100 . 1 . . . . 43 LEU C . 18494 1 189 . 1 1 55 55 LEU CA C 13 55.693 0.100 . 1 . . . . 43 LEU CA . 18494 1 190 . 1 1 55 55 LEU CB C 13 42.485 0.100 . 1 . . . . 43 LEU CB . 18494 1 191 . 1 1 55 55 LEU N N 15 115.487 0.010 . 1 . . . . 43 LEU N . 18494 1 192 . 1 1 56 56 THR H H 1 8.434 0.001 . 1 . . . . 44 THR H . 18494 1 193 . 1 1 56 56 THR C C 13 176.057 0.100 . 1 . . . . 44 THR C . 18494 1 194 . 1 1 56 56 THR CA C 13 67.206 0.100 . 1 . . . . 44 THR CA . 18494 1 195 . 1 1 56 56 THR CB C 13 68.543 0.100 . 1 . . . . 44 THR CB . 18494 1 196 . 1 1 56 56 THR N N 15 117.148 0.010 . 1 . . . . 44 THR N . 18494 1 197 . 1 1 57 57 VAL H H 1 8.309 0.001 . 1 . . . . 45 VAL H . 18494 1 198 . 1 1 57 57 VAL C C 13 174.185 0.100 . 1 . . . . 45 VAL C . 18494 1 199 . 1 1 57 57 VAL CA C 13 69.002 0.100 . 1 . . . . 45 VAL CA . 18494 1 200 . 1 1 57 57 VAL CB C 13 28.634 0.100 . 1 . . . . 45 VAL CB . 18494 1 201 . 1 1 57 57 VAL N N 15 120.267 0.010 . 1 . . . . 45 VAL N . 18494 1 202 . 1 1 59 59 PHE H H 1 8.159 0.001 . 1 . . . . 47 PHE H . 18494 1 203 . 1 1 59 59 PHE C C 13 179.598 0.100 . 1 . . . . 47 PHE C . 18494 1 204 . 1 1 59 59 PHE CA C 13 57.414 0.100 . 1 . . . . 47 PHE CA . 18494 1 205 . 1 1 59 59 PHE CB C 13 41.606 0.100 . 1 . . . . 47 PHE CB . 18494 1 206 . 1 1 59 59 PHE N N 15 119.944 0.010 . 1 . . . . 47 PHE N . 18494 1 207 . 1 1 60 60 LEU H H 1 8.232 0.001 . 1 . . . . 48 LEU H . 18494 1 208 . 1 1 60 60 LEU C C 13 178.295 0.100 . 1 . . . . 48 LEU C . 18494 1 209 . 1 1 60 60 LEU CA C 13 66.001 0.100 . 1 . . . . 48 LEU CA . 18494 1 210 . 1 1 60 60 LEU CB C 13 30.763 0.100 . 1 . . . . 48 LEU CB . 18494 1 211 . 1 1 60 60 LEU N N 15 120.775 0.010 . 1 . . . . 48 LEU N . 18494 1 212 . 1 1 61 61 VAL H H 1 8.355 0.001 . 1 . . . . 49 VAL H . 18494 1 213 . 1 1 61 61 VAL C C 13 177.533 0.100 . 1 . . . . 49 VAL C . 18494 1 214 . 1 1 61 61 VAL CA C 13 66.132 0.100 . 1 . . . . 49 VAL CA . 18494 1 215 . 1 1 61 61 VAL CB C 13 29.749 0.100 . 1 . . . . 49 VAL CB . 18494 1 216 . 1 1 61 61 VAL N N 15 120.781 0.010 . 1 . . . . 49 VAL N . 18494 1 217 . 1 1 62 62 PHE H H 1 7.121 0.001 . 1 . . . . 50 PHE H . 18494 1 218 . 1 1 62 62 PHE C C 13 177.090 0.100 . 1 . . . . 50 PHE C . 18494 1 219 . 1 1 62 62 PHE CA C 13 61.323 0.100 . 1 . . . . 50 PHE CA . 18494 1 220 . 1 1 62 62 PHE CB C 13 38.452 0.100 . 1 . . . . 50 PHE CB . 18494 1 221 . 1 1 62 62 PHE N N 15 117.916 0.010 . 1 . . . . 50 PHE N . 18494 1 222 . 1 1 63 63 LEU H H 1 8.284 0.001 . 1 . . . . 51 LEU H . 18494 1 223 . 1 1 63 63 LEU C C 13 178.446 0.100 . 1 . . . . 51 LEU C . 18494 1 224 . 1 1 63 63 LEU CA C 13 57.988 0.100 . 1 . . . . 51 LEU CA . 18494 1 225 . 1 1 63 63 LEU CB C 13 41.585 0.100 . 1 . . . . 51 LEU CB . 18494 1 226 . 1 1 63 63 LEU N N 15 120.673 0.010 . 1 . . . . 51 LEU N . 18494 1 227 . 1 1 64 64 VAL H H 1 8.166 0.001 . 1 . . . . 52 VAL H . 18494 1 228 . 1 1 64 64 VAL C C 13 177.221 0.100 . 1 . . . . 52 VAL C . 18494 1 229 . 1 1 64 64 VAL CA C 13 67.011 0.100 . 1 . . . . 52 VAL CA . 18494 1 230 . 1 1 64 64 VAL CB C 13 30.278 0.100 . 1 . . . . 52 VAL CB . 18494 1 231 . 1 1 64 64 VAL N N 15 118.993 0.010 . 1 . . . . 52 VAL N . 18494 1 232 . 1 1 65 65 VAL H H 1 8.221 0.001 . 1 . . . . 53 VAL H . 18494 1 233 . 1 1 65 65 VAL C C 13 176.549 0.100 . 1 . . . . 53 VAL C . 18494 1 234 . 1 1 65 65 VAL CA C 13 65.641 0.100 . 1 . . . . 53 VAL CA . 18494 1 235 . 1 1 65 65 VAL N N 15 120.609 0.010 . 1 . . . . 53 VAL N . 18494 1 236 . 1 1 66 66 ARG H H 1 7.969 0.001 . 1 . . . . 54 ARG H . 18494 1 237 . 1 1 66 66 ARG C C 13 177.905 0.100 . 1 . . . . 54 ARG C . 18494 1 238 . 1 1 66 66 ARG CA C 13 57.761 0.100 . 1 . . . . 54 ARG CA . 18494 1 239 . 1 1 66 66 ARG CB C 13 28.855 0.100 . 1 . . . . 54 ARG CB . 18494 1 240 . 1 1 66 66 ARG N N 15 121.529 0.010 . 1 . . . . 54 ARG N . 18494 1 241 . 1 1 67 67 GLU H H 1 7.776 0.001 . 1 . . . . 55 GLU H . 18494 1 242 . 1 1 67 67 GLU C C 13 177.827 0.100 . 1 . . . . 55 GLU C . 18494 1 243 . 1 1 67 67 GLU CA C 13 57.243 0.100 . 1 . . . . 55 GLU CA . 18494 1 244 . 1 1 67 67 GLU CB C 13 29.513 0.100 . 1 . . . . 55 GLU CB . 18494 1 245 . 1 1 67 67 GLU N N 15 121.524 0.010 . 1 . . . . 55 GLU N . 18494 1 246 . 1 1 72 72 ARG H H 1 8.477 0.001 . 1 . . . . 60 ARG H . 18494 1 247 . 1 1 72 72 ARG C C 13 177.084 0.100 . 1 . . . . 60 ARG C . 18494 1 248 . 1 1 72 72 ARG CA C 13 56.958 0.100 . 1 . . . . 60 ARG CA . 18494 1 249 . 1 1 72 72 ARG CB C 13 29.258 0.100 . 1 . . . . 60 ARG CB . 18494 1 250 . 1 1 72 72 ARG N N 15 123.917 0.010 . 1 . . . . 60 ARG N . 18494 1 251 . 1 1 73 73 GLU H H 1 8.332 0.001 . 1 . . . . 61 GLU H . 18494 1 252 . 1 1 73 73 GLU C C 13 176.578 0.100 . 1 . . . . 61 GLU C . 18494 1 253 . 1 1 73 73 GLU CA C 13 56.553 0.100 . 1 . . . . 61 GLU CA . 18494 1 254 . 1 1 73 73 GLU CB C 13 29.574 0.100 . 1 . . . . 61 GLU CB . 18494 1 255 . 1 1 73 73 GLU N N 15 122.441 0.010 . 1 . . . . 61 GLU N . 18494 1 256 . 1 1 74 74 GLU H H 1 8.262 0.001 . 1 . . . . 62 GLU H . 18494 1 257 . 1 1 74 74 GLU C C 13 176.791 0.100 . 1 . . . . 62 GLU C . 18494 1 258 . 1 1 74 74 GLU CA C 13 56.545 0.100 . 1 . . . . 62 GLU CA . 18494 1 259 . 1 1 74 74 GLU CB C 13 29.339 0.100 . 1 . . . . 62 GLU CB . 18494 1 260 . 1 1 74 74 GLU N N 15 124.431 0.010 . 1 . . . . 62 GLU N . 18494 1 261 . 1 1 75 75 ASP H H 1 8.135 0.001 . 1 . . . . 63 ASP H . 18494 1 262 . 1 1 75 75 ASP C C 13 176.330 0.100 . 1 . . . . 63 ASP C . 18494 1 263 . 1 1 75 75 ASP CA C 13 54.356 0.100 . 1 . . . . 63 ASP CA . 18494 1 264 . 1 1 75 75 ASP CB C 13 40.768 0.100 . 1 . . . . 63 ASP CB . 18494 1 265 . 1 1 75 75 ASP N N 15 123.028 0.010 . 1 . . . . 63 ASP N . 18494 1 266 . 1 1 76 76 ASP H H 1 8.165 0.001 . 1 . . . . 64 ASP H . 18494 1 267 . 1 1 76 76 ASP C C 13 177.159 0.100 . 1 . . . . 64 ASP C . 18494 1 268 . 1 1 76 76 ASP CA C 13 54.323 0.100 . 1 . . . . 64 ASP CA . 18494 1 269 . 1 1 76 76 ASP CB C 13 40.705 0.100 . 1 . . . . 64 ASP CB . 18494 1 270 . 1 1 76 76 ASP N N 15 123.394 0.010 . 1 . . . . 64 ASP N . 18494 1 271 . 1 1 77 77 GLY H H 1 8.365 0.001 . 1 . . . . 65 GLY H . 18494 1 272 . 1 1 77 77 GLY C C 13 174.620 0.100 . 1 . . . . 65 GLY C . 18494 1 273 . 1 1 77 77 GLY CA C 13 45.474 0.100 . 1 . . . . 65 GLY CA . 18494 1 274 . 1 1 77 77 GLY N N 15 111.285 0.010 . 1 . . . . 65 GLY N . 18494 1 275 . 1 1 78 78 LYS H H 1 7.952 0.001 . 1 . . . . 66 LYS H . 18494 1 276 . 1 1 78 78 LYS C C 13 176.444 0.100 . 1 . . . . 66 LYS C . 18494 1 277 . 1 1 78 78 LYS CA C 13 56.205 0.100 . 1 . . . . 66 LYS CA . 18494 1 278 . 1 1 78 78 LYS CB C 13 31.995 0.100 . 1 . . . . 66 LYS CB . 18494 1 279 . 1 1 78 78 LYS N N 15 122.623 0.010 . 1 . . . . 66 LYS N . 18494 1 280 . 1 1 79 79 ASP H H 1 8.357 0.001 . 1 . . . . 67 ASP H . 18494 1 281 . 1 1 79 79 ASP C C 13 175.102 0.100 . 1 . . . . 67 ASP C . 18494 1 282 . 1 1 79 79 ASP CA C 13 54.332 0.100 . 1 . . . . 67 ASP CA . 18494 1 283 . 1 1 79 79 ASP CB C 13 40.537 0.100 . 1 . . . . 67 ASP CB . 18494 1 284 . 1 1 79 79 ASP N N 15 123.377 0.010 . 1 . . . . 67 ASP N . 18494 1 285 . 1 1 80 80 ARG H H 1 7.708 0.001 . 1 . . . . 68 ARG H . 18494 1 286 . 1 1 80 80 ARG C C 13 181.106 0.100 . 1 . . . . 68 ARG C . 18494 1 287 . 1 1 80 80 ARG CA C 13 57.056 0.100 . 1 . . . . 68 ARG CA . 18494 1 288 . 1 1 80 80 ARG CB C 13 30.466 0.100 . 1 . . . . 68 ARG CB . 18494 1 289 . 1 1 80 80 ARG N N 15 127.783 0.010 . 1 . . . . 68 ARG N . 18494 1 stop_ save_