################################### # 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 52318 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'ecPDF (1-147) / BB4 (secondary form)' _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 6 '3D HNCA' . . . 52318 1 7 '3D HN(CO)CA' . . . 52318 1 8 '3D HN(CO)CACB' . . . 52318 1 9 '3D HNCACB' . . . 52318 1 10 '3D HNCO' . . . 52318 1 11 '3D HNCACO' . . . 52318 1 12 '3D H(CCO)NH' . . . 52318 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 . . 52318 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 4 4 SER C C 13 174.107 0.000 . 1 . . . . . 1 SER C . 52318 1 2 . 1 . 1 4 4 SER CA C 13 58.274 0.049 . 1 . . . . . 1 SER CA . 52318 1 3 . 1 . 1 4 4 SER CB C 13 63.465 0.020 . 1 . . . . . 1 SER CB . 52318 1 4 . 1 . 1 5 5 VAL H H 1 7.927 0.002 . 1 . . . . . 2 VAL H . 52318 1 5 . 1 . 1 5 5 VAL C C 13 175.978 0.000 . 1 . . . . . 2 VAL C . 52318 1 6 . 1 . 1 5 5 VAL CA C 13 62.838 0.000 . 1 . . . . . 2 VAL CA . 52318 1 7 . 1 . 1 5 5 VAL CB C 13 32.610 0.000 . 1 . . . . . 2 VAL CB . 52318 1 8 . 1 . 1 5 5 VAL N N 15 120.616 0.040 . 1 . . . . . 2 VAL N . 52318 1 9 . 1 . 1 7 7 GLN C C 13 174.844 0.004 . 1 . . . . . 4 GLN C . 52318 1 10 . 1 . 1 7 7 GLN CA C 13 55.020 0.042 . 1 . . . . . 4 GLN CA . 52318 1 11 . 1 . 1 7 7 GLN CG C 13 33.878 0.000 . 1 . . . . . 4 GLN CG . 52318 1 12 . 1 . 1 8 8 VAL H H 1 8.349 0.004 . 1 . . . . . 5 VAL H . 52318 1 13 . 1 . 1 8 8 VAL C C 13 176.388 0.018 . 1 . . . . . 5 VAL C . 52318 1 14 . 1 . 1 8 8 VAL CA C 13 62.119 0.049 . 1 . . . . . 5 VAL CA . 52318 1 15 . 1 . 1 8 8 VAL CB C 13 32.018 0.000 . 1 . . . . . 5 VAL CB . 52318 1 16 . 1 . 1 8 8 VAL N N 15 125.908 0.055 . 1 . . . . . 5 VAL N . 52318 1 17 . 1 . 1 9 9 LEU H H 1 9.091 0.004 . 1 . . . . . 6 LEU H . 52318 1 18 . 1 . 1 9 9 LEU C C 13 176.637 0.000 . 1 . . . . . 6 LEU C . 52318 1 19 . 1 . 1 9 9 LEU CA C 13 54.440 0.023 . 1 . . . . . 6 LEU CA . 52318 1 20 . 1 . 1 9 9 LEU N N 15 127.369 0.109 . 1 . . . . . 6 LEU N . 52318 1 21 . 1 . 1 14 14 GLU C C 13 179.443 0.000 . 1 . . . . . 11 GLU C . 52318 1 22 . 1 . 1 14 14 GLU CA C 13 58.868 0.012 . 1 . . . . . 11 GLU CA . 52318 1 23 . 1 . 1 14 14 GLU CB C 13 29.242 0.034 . 1 . . . . . 11 GLU CB . 52318 1 24 . 1 . 1 14 14 GLU CG C 13 36.128 0.000 . 1 . . . . . 11 GLU CG . 52318 1 25 . 1 . 1 15 15 ARG H H 1 9.446 0.003 . 1 . . . . . 12 ARG H . 52318 1 26 . 1 . 1 15 15 ARG C C 13 177.357 0.007 . 1 . . . . . 12 ARG C . 52318 1 27 . 1 . 1 15 15 ARG CA C 13 59.552 0.000 . 1 . . . . . 12 ARG CA . 52318 1 28 . 1 . 1 15 15 ARG N N 15 122.818 0.008 . 1 . . . . . 12 ARG N . 52318 1 29 . 1 . 1 16 16 LEU H H 1 7.277 0.002 . 1 . . . . . 13 LEU H . 52318 1 30 . 1 . 1 16 16 LEU C C 13 176.418 0.010 . 1 . . . . . 13 LEU C . 52318 1 31 . 1 . 1 16 16 LEU CA C 13 55.887 0.036 . 1 . . . . . 13 LEU CA . 52318 1 32 . 1 . 1 16 16 LEU CB C 13 43.155 0.000 . 1 . . . . . 13 LEU CB . 52318 1 33 . 1 . 1 16 16 LEU CG C 13 26.365 0.000 . 1 . . . . . 13 LEU CG . 52318 1 34 . 1 . 1 16 16 LEU N N 15 113.317 0.025 . 1 . . . . . 13 LEU N . 52318 1 35 . 1 . 1 17 17 ARG H H 1 7.405 0.003 . 1 . . . . . 14 ARG H . 52318 1 36 . 1 . 1 17 17 ARG C C 13 176.059 0.000 . 1 . . . . . 14 ARG C . 52318 1 37 . 1 . 1 17 17 ARG CA C 13 53.737 0.000 . 1 . . . . . 14 ARG CA . 52318 1 38 . 1 . 1 17 17 ARG CB C 13 30.417 0.000 . 1 . . . . . 14 ARG CB . 52318 1 39 . 1 . 1 17 17 ARG N N 15 113.855 0.087 . 1 . . . . . 14 ARG N . 52318 1 40 . 1 . 1 19 19 VAL C C 13 176.755 0.000 . 1 . . . . . 16 VAL C . 52318 1 41 . 1 . 1 20 20 ALA H H 1 8.395 0.001 . 1 . . . . . 17 ALA H . 52318 1 42 . 1 . 1 20 20 ALA C C 13 178.387 0.002 . 1 . . . . . 17 ALA C . 52318 1 43 . 1 . 1 20 20 ALA CA C 13 52.748 0.039 . 1 . . . . . 17 ALA CA . 52318 1 44 . 1 . 1 20 20 ALA CB C 13 20.463 0.032 . 1 . . . . . 17 ALA CB . 52318 1 45 . 1 . 1 20 20 ALA N N 15 131.634 0.102 . 1 . . . . . 17 ALA N . 52318 1 46 . 1 . 1 21 21 LYS H H 1 8.086 0.006 . 1 . . . . . 18 LYS H . 52318 1 47 . 1 . 1 21 21 LYS C C 13 174.414 0.000 . 1 . . . . . 18 LYS C . 52318 1 48 . 1 . 1 21 21 LYS CA C 13 54.050 0.000 . 1 . . . . . 18 LYS CA . 52318 1 49 . 1 . 1 21 21 LYS CB C 13 32.812 0.000 . 1 . . . . . 18 LYS CB . 52318 1 50 . 1 . 1 21 21 LYS N N 15 122.794 0.074 . 1 . . . . . 18 LYS N . 52318 1 51 . 1 . 1 22 22 PRO C C 13 176.614 0.010 . 1 . . . . . 19 PRO C . 52318 1 52 . 1 . 1 22 22 PRO CA C 13 63.128 0.065 . 1 . . . . . 19 PRO CA . 52318 1 53 . 1 . 1 22 22 PRO CB C 13 31.415 0.071 . 1 . . . . . 19 PRO CB . 52318 1 54 . 1 . 1 22 22 PRO CG C 13 27.729 0.000 . 1 . . . . . 19 PRO CG . 52318 1 55 . 1 . 1 23 23 VAL H H 1 10.281 0.004 . 1 . . . . . 20 VAL H . 52318 1 56 . 1 . 1 23 23 VAL C C 13 177.847 0.000 . 1 . . . . . 20 VAL C . 52318 1 57 . 1 . 1 23 23 VAL CA C 13 63.001 0.000 . 1 . . . . . 20 VAL CA . 52318 1 58 . 1 . 1 23 23 VAL N N 15 126.369 0.032 . 1 . . . . . 20 VAL N . 52318 1 59 . 1 . 1 35 35 ASP C C 13 180.047 0.000 . 1 . . . . . 32 ASP C . 52318 1 60 . 1 . 1 35 35 ASP CA C 13 58.223 0.036 . 1 . . . . . 32 ASP CA . 52318 1 61 . 1 . 1 35 35 ASP CB C 13 39.761 0.000 . 1 . . . . . 32 ASP CB . 52318 1 62 . 1 . 1 36 36 ASP H H 1 8.851 0.004 . 1 . . . . . 33 ASP H . 52318 1 63 . 1 . 1 36 36 ASP C C 13 180.183 0.007 . 1 . . . . . 33 ASP C . 52318 1 64 . 1 . 1 36 36 ASP CA C 13 57.584 0.036 . 1 . . . . . 33 ASP CA . 52318 1 65 . 1 . 1 36 36 ASP CB C 13 39.953 0.048 . 1 . . . . . 33 ASP CB . 52318 1 66 . 1 . 1 36 36 ASP N N 15 124.110 0.037 . 1 . . . . . 33 ASP N . 52318 1 67 . 1 . 1 37 37 MET H H 1 9.281 0.005 . 1 . . . . . 34 MET H . 52318 1 68 . 1 . 1 37 37 MET C C 13 178.106 0.002 . 1 . . . . . 34 MET C . 52318 1 69 . 1 . 1 37 37 MET CA C 13 60.654 0.028 . 1 . . . . . 34 MET CA . 52318 1 70 . 1 . 1 37 37 MET N N 15 124.386 0.109 . 1 . . . . . 34 MET N . 52318 1 71 . 1 . 1 38 38 PHE H H 1 8.593 0.002 . 1 . . . . . 35 PHE H . 52318 1 72 . 1 . 1 38 38 PHE C C 13 177.338 0.000 . 1 . . . . . 35 PHE C . 52318 1 73 . 1 . 1 38 38 PHE CA C 13 64.274 0.000 . 1 . . . . . 35 PHE CA . 52318 1 74 . 1 . 1 38 38 PHE CB C 13 38.982 0.000 . 1 . . . . . 35 PHE CB . 52318 1 75 . 1 . 1 38 38 PHE N N 15 118.594 0.125 . 1 . . . . . 35 PHE N . 52318 1 76 . 1 . 1 45 45 GLU C C 13 176.305 0.000 . 1 . . . . . 42 GLU C . 52318 1 77 . 1 . 1 45 45 GLU CA C 13 57.530 0.000 . 1 . . . . . 42 GLU CA . 52318 1 78 . 1 . 1 45 45 GLU CB C 13 26.507 0.000 . 1 . . . . . 42 GLU CB . 52318 1 79 . 1 . 1 46 46 GLY H H 1 8.557 0.004 . 1 . . . . . 43 GLY H . 52318 1 80 . 1 . 1 46 46 GLY CA C 13 44.190 0.000 . 1 . . . . . 43 GLY CA . 52318 1 81 . 1 . 1 46 46 GLY N N 15 103.761 0.002 . 1 . . . . . 43 GLY N . 52318 1 82 . 1 . 1 51 51 ALA C C 13 179.124 0.000 . 1 . . . . . 48 ALA C . 52318 1 83 . 1 . 1 51 51 ALA CA C 13 56.158 0.029 . 1 . . . . . 48 ALA CA . 52318 1 84 . 1 . 1 51 51 ALA CB C 13 18.533 0.033 . 1 . . . . . 48 ALA CB . 52318 1 85 . 1 . 1 52 52 THR H H 1 7.037 0.002 . 1 . . . . . 49 THR H . 52318 1 86 . 1 . 1 52 52 THR C C 13 176.526 0.000 . 1 . . . . . 49 THR C . 52318 1 87 . 1 . 1 52 52 THR CA C 13 67.397 0.000 . 1 . . . . . 49 THR CA . 52318 1 88 . 1 . 1 52 52 THR CB C 13 72.587 0.000 . 1 . . . . . 49 THR CB . 52318 1 89 . 1 . 1 52 52 THR N N 15 113.303 0.072 . 1 . . . . . 49 THR N . 52318 1 90 . 1 . 1 54 54 VAL C C 13 175.330 0.000 . 1 . . . . . 51 VAL C . 52318 1 91 . 1 . 1 55 55 ASP H H 1 7.813 0.000 . 1 . . . . . 52 ASP H . 52318 1 92 . 1 . 1 55 55 ASP N N 15 117.724 0.000 . 1 . . . . . 52 ASP N . 52318 1 93 . 1 . 1 57 57 HIS C C 13 178.026 0.000 . 1 . . . . . 54 HIS C . 52318 1 94 . 1 . 1 58 58 GLN H H 1 8.057 0.005 . 1 . . . . . 55 GLN H . 52318 1 95 . 1 . 1 58 58 GLN C C 13 177.018 0.000 . 1 . . . . . 55 GLN C . 52318 1 96 . 1 . 1 58 58 GLN CA C 13 53.897 0.030 . 1 . . . . . 55 GLN CA . 52318 1 97 . 1 . 1 58 58 GLN CB C 13 29.863 0.000 . 1 . . . . . 55 GLN CB . 52318 1 98 . 1 . 1 58 58 GLN CG C 13 35.370 0.000 . 1 . . . . . 55 GLN CG . 52318 1 99 . 1 . 1 58 58 GLN N N 15 120.157 0.119 . 1 . . . . . 55 GLN N . 52318 1 100 . 1 . 1 65 65 VAL C C 13 176.909 0.000 . 1 . . . . . 62 VAL C . 52318 1 101 . 1 . 1 65 65 VAL CA C 13 60.453 0.040 . 1 . . . . . 62 VAL CA . 52318 1 102 . 1 . 1 65 65 VAL CB C 13 31.122 0.000 . 1 . . . . . 62 VAL CB . 52318 1 103 . 1 . 1 66 66 SER H H 1 9.244 0.002 . 1 . . . . . 63 SER H . 52318 1 104 . 1 . 1 66 66 SER CA C 13 59.219 0.013 . 1 . . . . . 63 SER CA . 52318 1 105 . 1 . 1 66 66 SER CB C 13 65.122 0.035 . 1 . . . . . 63 SER CB . 52318 1 106 . 1 . 1 66 66 SER N N 15 122.460 0.072 . 1 . . . . . 63 SER N . 52318 1 107 . 1 . 1 69 69 ARG C C 13 175.027 0.017 . 1 . . . . . 66 ARG C . 52318 1 108 . 1 . 1 69 69 ARG CA C 13 55.734 0.003 . 1 . . . . . 66 ARG CA . 52318 1 109 . 1 . 1 70 70 ASP H H 1 8.047 0.000 . 1 . . . . . 67 ASP H . 52318 1 110 . 1 . 1 70 70 ASP C C 13 176.197 0.000 . 1 . . . . . 67 ASP C . 52318 1 111 . 1 . 1 70 70 ASP CA C 13 52.188 0.000 . 1 . . . . . 67 ASP CA . 52318 1 112 . 1 . 1 70 70 ASP CB C 13 41.252 0.000 . 1 . . . . . 67 ASP CB . 52318 1 113 . 1 . 1 70 70 ASP N N 15 117.205 0.082 . 1 . . . . . 67 ASP N . 52318 1 114 . 1 . 1 74 74 VAL C C 13 174.504 0.011 . 1 . . . . . 71 VAL C . 52318 1 115 . 1 . 1 74 74 VAL CA C 13 61.296 0.011 . 1 . . . . . 71 VAL CA . 52318 1 116 . 1 . 1 74 74 VAL CB C 13 34.548 0.000 . 1 . . . . . 71 VAL CB . 52318 1 117 . 1 . 1 75 75 LEU H H 1 8.961 0.003 . 1 . . . . . 72 LEU H . 52318 1 118 . 1 . 1 75 75 LEU C C 13 174.449 0.000 . 1 . . . . . 72 LEU C . 52318 1 119 . 1 . 1 75 75 LEU CA C 13 53.296 0.000 . 1 . . . . . 72 LEU CA . 52318 1 120 . 1 . 1 75 75 LEU N N 15 124.026 0.011 . 1 . . . . . 72 LEU N . 52318 1 121 . 1 . 1 76 76 ILE H H 1 9.158 0.004 . 1 . . . . . 73 ILE H . 52318 1 122 . 1 . 1 76 76 ILE C C 13 175.190 0.007 . 1 . . . . . 73 ILE C . 52318 1 123 . 1 . 1 76 76 ILE CA C 13 60.085 0.000 . 1 . . . . . 73 ILE CA . 52318 1 124 . 1 . 1 76 76 ILE N N 15 124.842 0.119 . 1 . . . . . 73 ILE N . 52318 1 125 . 1 . 1 102 102 LEU C C 13 176.284 0.000 . 1 . . . . . 99 LEU C . 52318 1 126 . 1 . 1 102 102 LEU CA C 13 55.259 0.040 . 1 . . . . . 99 LEU CA . 52318 1 127 . 1 . 1 102 102 LEU CB C 13 42.632 0.000 . 1 . . . . . 99 LEU CB . 52318 1 128 . 1 . 1 103 103 VAL H H 1 7.250 0.004 . 1 . . . . . 100 VAL H . 52318 1 129 . 1 . 1 103 103 VAL C C 13 173.353 0.000 . 1 . . . . . 100 VAL C . 52318 1 130 . 1 . 1 103 103 VAL CA C 13 58.355 0.000 . 1 . . . . . 100 VAL CA . 52318 1 131 . 1 . 1 103 103 VAL N N 15 124.790 0.000 . 1 . . . . . 100 VAL N . 52318 1 132 . 1 . 1 106 106 ALA C C 13 177.524 0.009 . 1 . . . . . 103 ALA C . 52318 1 133 . 1 . 1 106 106 ALA CA C 13 51.742 0.031 . 1 . . . . . 103 ALA CA . 52318 1 134 . 1 . 1 106 106 ALA CB C 13 18.837 0.004 . 1 . . . . . 103 ALA CB . 52318 1 135 . 1 . 1 107 107 GLU H H 1 7.064 0.002 . 1 . . . . . 104 GLU H . 52318 1 136 . 1 . 1 107 107 GLU C C 13 175.102 0.007 . 1 . . . . . 104 GLU C . 52318 1 137 . 1 . 1 107 107 GLU CA C 13 57.371 0.013 . 1 . . . . . 104 GLU CA . 52318 1 138 . 1 . 1 107 107 GLU CB C 13 31.365 0.051 . 1 . . . . . 104 GLU CB . 52318 1 139 . 1 . 1 107 107 GLU CG C 13 36.459 0.000 . 1 . . . . . 104 GLU CG . 52318 1 140 . 1 . 1 107 107 GLU N N 15 121.047 0.003 . 1 . . . . . 104 GLU N . 52318 1 141 . 1 . 1 108 108 LYS H H 1 8.188 0.003 . 1 . . . . . 105 LYS H . 52318 1 142 . 1 . 1 108 108 LYS C C 13 176.253 0.000 . 1 . . . . . 105 LYS C . 52318 1 143 . 1 . 1 108 108 LYS CA C 13 54.325 0.000 . 1 . . . . . 105 LYS CA . 52318 1 144 . 1 . 1 108 108 LYS CB C 13 35.950 0.000 . 1 . . . . . 105 LYS CB . 52318 1 145 . 1 . 1 108 108 LYS N N 15 115.039 0.010 . 1 . . . . . 105 LYS N . 52318 1 146 . 1 . 1 110 110 LYS C C 13 175.619 0.000 . 1 . . . . . 107 LYS C . 52318 1 147 . 1 . 1 110 110 LYS CA C 13 55.135 0.004 . 1 . . . . . 107 LYS CA . 52318 1 148 . 1 . 1 111 111 ILE H H 1 9.136 0.001 . 1 . . . . . 108 ILE H . 52318 1 149 . 1 . 1 111 111 ILE CA C 13 57.618 0.000 . 1 . . . . . 108 ILE CA . 52318 1 150 . 1 . 1 111 111 ILE N N 15 121.628 0.027 . 1 . . . . . 108 ILE N . 52318 1 151 . 1 . 1 130 130 ALA C C 13 181.559 0.000 . 1 . . . . . 127 ALA C . 52318 1 152 . 1 . 1 130 130 ALA CA C 13 55.392 0.084 . 1 . . . . . 127 ALA CA . 52318 1 153 . 1 . 1 130 130 ALA CB C 13 18.424 0.104 . 1 . . . . . 127 ALA CB . 52318 1 154 . 1 . 1 131 131 ILE H H 1 7.603 0.003 . 1 . . . . . 128 ILE H . 52318 1 155 . 1 . 1 131 131 ILE C C 13 176.440 0.000 . 1 . . . . . 128 ILE C . 52318 1 156 . 1 . 1 131 131 ILE CA C 13 66.352 0.055 . 1 . . . . . 128 ILE CA . 52318 1 157 . 1 . 1 131 131 ILE CB C 13 39.154 0.000 . 1 . . . . . 128 ILE CB . 52318 1 158 . 1 . 1 131 131 ILE N N 15 122.126 0.045 . 1 . . . . . 128 ILE N . 52318 1 159 . 1 . 1 132 132 CYS H H 1 9.039 0.005 . 1 . . . . . 129 CYS H . 52318 1 160 . 1 . 1 132 132 CYS C C 13 177.320 0.012 . 1 . . . . . 129 CYS C . 52318 1 161 . 1 . 1 132 132 CYS CA C 13 63.090 0.082 . 1 . . . . . 129 CYS CA . 52318 1 162 . 1 . 1 132 132 CYS CB C 13 27.478 0.000 . 1 . . . . . 129 CYS CB . 52318 1 163 . 1 . 1 132 132 CYS N N 15 120.520 0.076 . 1 . . . . . 129 CYS N . 52318 1 164 . 1 . 1 133 133 ILE H H 1 8.900 0.004 . 1 . . . . . 130 ILE H . 52318 1 165 . 1 . 1 133 133 ILE CA C 13 67.584 0.000 . 1 . . . . . 130 ILE CA . 52318 1 166 . 1 . 1 133 133 ILE CB C 13 38.575 0.000 . 1 . . . . . 130 ILE CB . 52318 1 167 . 1 . 1 133 133 ILE N N 15 118.197 0.045 . 1 . . . . . 130 ILE N . 52318 1 168 . 1 . 1 139 139 HIS C C 13 179.274 0.026 . 1 . . . . . 136 HIS C . 52318 1 169 . 1 . 1 139 139 HIS CA C 13 59.941 0.047 . 1 . . . . . 136 HIS CA . 52318 1 170 . 1 . 1 139 139 HIS CB C 13 29.556 0.012 . 1 . . . . . 136 HIS CB . 52318 1 171 . 1 . 1 140 140 LEU H H 1 7.255 0.002 . 1 . . . . . 137 LEU H . 52318 1 172 . 1 . 1 140 140 LEU C C 13 179.308 0.000 . 1 . . . . . 137 LEU C . 52318 1 173 . 1 . 1 140 140 LEU CA C 13 56.139 0.059 . 1 . . . . . 137 LEU CA . 52318 1 174 . 1 . 1 140 140 LEU CB C 13 43.084 0.000 . 1 . . . . . 137 LEU CB . 52318 1 175 . 1 . 1 140 140 LEU N N 15 111.634 0.041 . 1 . . . . . 137 LEU N . 52318 1 176 . 1 . 1 141 141 VAL H H 1 7.723 0.001 . 1 . . . . . 138 VAL H . 52318 1 177 . 1 . 1 141 141 VAL C C 13 174.810 0.000 . 1 . . . . . 138 VAL C . 52318 1 178 . 1 . 1 141 141 VAL CA C 13 60.356 0.000 . 1 . . . . . 138 VAL CA . 52318 1 179 . 1 . 1 141 141 VAL CB C 13 30.429 0.000 . 1 . . . . . 138 VAL CB . 52318 1 180 . 1 . 1 141 141 VAL N N 15 112.095 0.023 . 1 . . . . . 138 VAL N . 52318 1 181 . 1 . 1 147 147 ASP C C 13 177.625 0.000 . 1 . . . . . 144 ASP C . 52318 1 182 . 1 . 1 148 148 TYR H H 1 7.292 0.004 . 1 . . . . . 145 TYR H . 52318 1 183 . 1 . 1 148 148 TYR C C 13 175.767 0.002 . 1 . . . . . 145 TYR C . 52318 1 184 . 1 . 1 148 148 TYR CA C 13 59.922 0.110 . 1 . . . . . 145 TYR CA . 52318 1 185 . 1 . 1 148 148 TYR CB C 13 38.217 0.018 . 1 . . . . . 145 TYR CB . 52318 1 186 . 1 . 1 148 148 TYR N N 15 114.946 0.044 . 1 . . . . . 145 TYR N . 52318 1 187 . 1 . 1 149 149 LEU H H 1 7.383 0.001 . 1 . . . . . 146 LEU H . 52318 1 188 . 1 . 1 149 149 LEU C C 13 176.151 0.004 . 1 . . . . . 146 LEU C . 52318 1 189 . 1 . 1 149 149 LEU CA C 13 54.807 0.028 . 1 . . . . . 146 LEU CA . 52318 1 190 . 1 . 1 149 149 LEU CB C 13 41.963 0.069 . 1 . . . . . 146 LEU CB . 52318 1 191 . 1 . 1 149 149 LEU CG C 13 27.986 0.000 . 1 . . . . . 146 LEU CG . 52318 1 192 . 1 . 1 149 149 LEU CD1 C 13 25.214 0.000 . 2 . . . . . 146 LEU CD1 . 52318 1 193 . 1 . 1 149 149 LEU CD2 C 13 22.930 0.000 . 2 . . . . . 146 LEU CD2 . 52318 1 194 . 1 . 1 149 149 LEU N N 15 120.299 0.228 . 1 . . . . . 146 LEU N . 52318 1 195 . 1 . 1 150 150 SER H H 1 7.570 0.002 . 1 . . . . . 147 SER H . 52318 1 196 . 1 . 1 150 150 SER C C 13 178.438 0.000 . 1 . . . . . 147 SER C . 52318 1 197 . 1 . 1 150 150 SER CA C 13 60.074 0.000 . 1 . . . . . 147 SER CA . 52318 1 198 . 1 . 1 150 150 SER CB C 13 64.977 0.000 . 1 . . . . . 147 SER CB . 52318 1 199 . 1 . 1 150 150 SER N N 15 120.878 0.035 . 1 . . . . . 147 SER N . 52318 1 stop_ save_