################################### # 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 50585 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chemical_shift_list _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 13C-13C DARR' . . . 50585 1 2 '3D hCANH' . . . 50585 1 3 '3D hCONH' . . . 50585 1 4 '3D hcoCAcoNH' . . . 50585 1 5 '3D hCANH' . . . 50585 1 7 '3D hcoCAcoNH' . . . 50585 1 8 '3D hcaCONH' . . . 50585 1 9 '3D hcaCBcaNH' . . . 50585 1 10 '3D hcaCBcacoNH' . . . 50585 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 . . 50585 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 36 36 GLY H H 1 8.911 0 . . . . . . . 36 GLY H . 50585 1 2 . 1 . 1 36 36 GLY C C 13 173.112 0 . . . . . . . 36 GLY C . 50585 1 3 . 1 . 1 36 36 GLY CA C 13 49.085 0.022 . . . . . . . 36 GLY CA . 50585 1 4 . 1 . 1 36 36 GLY N N 15 116.282 0.074 . . . . . . . 36 GLY N . 50585 1 5 . 1 . 1 37 37 VAL H H 1 7.934 0.01 . . . . . . . 37 VAL H . 50585 1 6 . 1 . 1 37 37 VAL CA C 13 59.625 0.163 . . . . . . . 37 VAL CA . 50585 1 7 . 1 . 1 37 37 VAL CB C 13 35.13 0 . . . . . . . 37 VAL CB . 50585 1 8 . 1 . 1 37 37 VAL N N 15 118.864 0.138 . . . . . . . 37 VAL N . 50585 1 9 . 1 . 1 38 38 LEU H H 1 8.148 0.052 . . . . . . . 38 LEU H . 50585 1 10 . 1 . 1 38 38 LEU C C 13 172.868 0.034 . . . . . . . 38 LEU C . 50585 1 11 . 1 . 1 38 38 LEU CA C 13 53.747 0.125 . . . . . . . 38 LEU CA . 50585 1 12 . 1 . 1 38 38 LEU CB C 13 45.995 0.134 . . . . . . . 38 LEU CB . 50585 1 13 . 1 . 1 38 38 LEU CG C 13 25.508 0 . . . . . . . 38 LEU CG . 50585 1 14 . 1 . 1 38 38 LEU N N 15 127.908 0.133 . . . . . . . 38 LEU N . 50585 1 15 . 1 . 1 39 39 TYR H H 1 8.692 0.039 . . . . . . . 39 TYR H . 50585 1 16 . 1 . 1 39 39 TYR C C 13 174.792 0.077 . . . . . . . 39 TYR C . 50585 1 17 . 1 . 1 39 39 TYR CA C 13 56.268 0.093 . . . . . . . 39 TYR CA . 50585 1 18 . 1 . 1 39 39 TYR CB C 13 41.141 0.155 . . . . . . . 39 TYR CB . 50585 1 19 . 1 . 1 39 39 TYR N N 15 123.348 0.103 . . . . . . . 39 TYR N . 50585 1 20 . 1 . 1 40 40 VAL H H 1 9.211 0.023 . . . . . . . 40 VAL H . 50585 1 21 . 1 . 1 40 40 VAL C C 13 173.33 0.112 . . . . . . . 40 VAL C . 50585 1 22 . 1 . 1 40 40 VAL CA C 13 60.235 0.029 . . . . . . . 40 VAL CA . 50585 1 23 . 1 . 1 40 40 VAL CB C 13 36.086 0.146 . . . . . . . 40 VAL CB . 50585 1 24 . 1 . 1 40 40 VAL N N 15 122.519 0.124 . . . . . . . 40 VAL N . 50585 1 25 . 1 . 1 41 41 GLY H H 1 9.136 0.009 . . . . . . . 41 GLY H . 50585 1 26 . 1 . 1 41 41 GLY C C 13 171.705 0.084 . . . . . . . 41 GLY C . 50585 1 27 . 1 . 1 41 41 GLY CA C 13 44.754 0.072 . . . . . . . 41 GLY CA . 50585 1 28 . 1 . 1 41 41 GLY N N 15 114.349 0.029 . . . . . . . 41 GLY N . 50585 1 29 . 1 . 1 42 42 SER H H 1 8.869 0.039 . . . . . . . 42 SER H . 50585 1 30 . 1 . 1 42 42 SER C C 13 172.951 0.158 . . . . . . . 42 SER C . 50585 1 31 . 1 . 1 42 42 SER CA C 13 55.127 0.061 . . . . . . . 42 SER CA . 50585 1 32 . 1 . 1 42 42 SER CB C 13 65.617 0.091 . . . . . . . 42 SER CB . 50585 1 33 . 1 . 1 42 42 SER N N 15 118.773 0.075 . . . . . . . 42 SER N . 50585 1 34 . 1 . 1 43 43 LYS H H 1 9.071 0.011 . . . . . . . 43 LYS H . 50585 1 35 . 1 . 1 43 43 LYS CA C 13 54.935 0.11 . . . . . . . 44 LYS CA . 50585 1 36 . 1 . 1 43 43 LYS CB C 13 33.642 0.136 . . . . . . . 45 LYS CB . 50585 1 37 . 1 . 1 43 43 LYS N N 15 123.506 0.122 . . . . . . . 43 LYS N . 50585 1 38 . 1 . 1 44 44 THR H H 1 9.04 0.032 . . . . . . . 44 THR H . 50585 1 39 . 1 . 1 44 44 THR C C 13 174.189 0 . . . . . . . 44 THR C . 50585 1 40 . 1 . 1 44 44 THR CA C 13 60.853 0.123 . . . . . . . 44 THR CA . 50585 1 41 . 1 . 1 44 44 THR CB C 13 71.715 0.105 . . . . . . . 44 THR CB . 50585 1 42 . 1 . 1 44 44 THR CG2 C 13 21.689 0 . . . . . . . 44 THR CG2 . 50585 1 43 . 1 . 1 44 44 THR N N 15 124.354 0.09 . . . . . . . 44 THR N . 50585 1 44 . 1 . 1 45 45 LYS H H 1 8.285 0.015 . . . . . . . 45 LYS H . 50585 1 45 . 1 . 1 45 45 LYS C C 13 174.446 0.072 . . . . . . . 45 LYS C . 50585 1 46 . 1 . 1 45 45 LYS CA C 13 59.92 0.098 . . . . . . . 45 LYS CA . 50585 1 47 . 1 . 1 45 45 LYS CB C 13 31.596 0.044 . . . . . . . 45 LYS CB . 50585 1 48 . 1 . 1 45 45 LYS N N 15 129.581 0.111 . . . . . . . 45 LYS N . 50585 1 49 . 1 . 1 46 46 GLU H H 1 8.74 0.021 . . . . . . . 46 GLU H . 50585 1 50 . 1 . 1 46 46 GLU C C 13 174.387 0.043 . . . . . . . 46 GLU C . 50585 1 51 . 1 . 1 46 46 GLU CA C 13 54.968 0.049 . . . . . . . 46 GLU CA . 50585 1 52 . 1 . 1 46 46 GLU CB C 13 32.505 0.097 . . . . . . . 46 GLU CB . 50585 1 53 . 1 . 1 46 46 GLU CG C 13 35.981 0.108 . . . . . . . 46 GLU CG . 50585 1 54 . 1 . 1 46 46 GLU CD C 13 183.212 0.04 . . . . . . . 46 GLU CD . 50585 1 55 . 1 . 1 46 46 GLU N N 15 119.124 0.083 . . . . . . . 46 GLU N . 50585 1 56 . 1 . 1 47 47 GLY H H 1 8.954 0.022 . . . . . . . 47 GLY H . 50585 1 57 . 1 . 1 47 47 GLY C C 13 170.701 0.178 . . . . . . . 47 GLY C . 50585 1 58 . 1 . 1 47 47 GLY CA C 13 45.032 0.045 . . . . . . . 47 GLY CA . 50585 1 59 . 1 . 1 47 47 GLY N N 15 110.4 0.052 . . . . . . . 47 GLY N . 50585 1 60 . 1 . 1 48 48 VAL H H 1 8.622 0.006 . . . . . . . 48 VAL H . 50585 1 61 . 1 . 1 48 48 VAL C C 13 174.833 0.066 . . . . . . . 48 VAL C . 50585 1 62 . 1 . 1 48 48 VAL CA C 13 61.377 0.08 . . . . . . . 48 VAL CA . 50585 1 63 . 1 . 1 48 48 VAL CB C 13 34.195 0.03 . . . . . . . 48 VAL CB . 50585 1 64 . 1 . 1 48 48 VAL N N 15 127.286 0.129 . . . . . . . 48 VAL N . 50585 1 65 . 1 . 1 49 49 VAL H H 1 8.799 0.019 . . . . . . . 49 VAL H . 50585 1 66 . 1 . 1 49 49 VAL C C 13 173.637 0.065 . . . . . . . 49 VAL C . 50585 1 67 . 1 . 1 49 49 VAL CA C 13 60.535 0.098 . . . . . . . 49 VAL CA . 50585 1 68 . 1 . 1 49 49 VAL CB C 13 36.455 0.046 . . . . . . . 49 VAL CB . 50585 1 69 . 1 . 1 49 49 VAL N N 15 124.904 0.149 . . . . . . . 49 VAL N . 50585 1 70 . 1 . 1 50 50 HIS H H 1 8.87 0.025 . . . . . . . 50 HIS H . 50585 1 71 . 1 . 1 50 50 HIS C C 13 176.742 0.064 . . . . . . . 50 HIS C . 50585 1 72 . 1 . 1 50 50 HIS CA C 13 53.582 0.046 . . . . . . . 50 HIS CA . 50585 1 73 . 1 . 1 50 50 HIS CB C 13 31.738 0.084 . . . . . . . 50 HIS CB . 50585 1 74 . 1 . 1 50 50 HIS N N 15 126.726 0.121 . . . . . . . 50 HIS N . 50585 1 75 . 1 . 1 51 51 GLY H H 1 9.428 0.029 . . . . . . . 51 GLY H . 50585 1 76 . 1 . 1 51 51 GLY C C 13 170.438 0.07 . . . . . . . 51 GLY C . 50585 1 77 . 1 . 1 51 51 GLY CA C 13 48.865 0.07 . . . . . . . 51 GLY CA . 50585 1 78 . 1 . 1 51 51 GLY N N 15 116.12 0.071 . . . . . . . 51 GLY N . 50585 1 79 . 1 . 1 52 52 VAL H H 1 8.96 0.016 . . . . . . . 52 VAL H . 50585 1 80 . 1 . 1 52 52 VAL C C 13 175.681 0.014 . . . . . . . 52 VAL C . 50585 1 81 . 1 . 1 52 52 VAL CA C 13 61.303 0.125 . . . . . . . 52 VAL CA . 50585 1 82 . 1 . 1 52 52 VAL CB C 13 35.633 0.073 . . . . . . . 52 VAL CB . 50585 1 83 . 1 . 1 52 52 VAL N N 15 124.107 0.091 . . . . . . . 52 VAL N . 50585 1 84 . 1 . 1 53 53 ALA H H 1 8.975 0.009 . . . . . . . 53 ALA H . 50585 1 85 . 1 . 1 53 53 ALA C C 13 177.534 0.028 . . . . . . . 53 ALA C . 50585 1 86 . 1 . 1 53 53 ALA CA C 13 51.254 0.045 . . . . . . . 53 ALA CA . 50585 1 87 . 1 . 1 53 53 ALA CB C 13 22.974 0.051 . . . . . . . 53 ALA CB . 50585 1 88 . 1 . 1 53 53 ALA N N 15 130.94 0.071 . . . . . . . 53 ALA N . 50585 1 89 . 1 . 1 54 54 THR H H 1 8.504 0.023 . . . . . . . 54 THR H . 50585 1 90 . 1 . 1 54 54 THR C C 13 172.539 0.083 . . . . . . . 54 THR C . 50585 1 91 . 1 . 1 54 54 THR CA C 13 63.418 0.093 . . . . . . . 54 THR CA . 50585 1 92 . 1 . 1 54 54 THR CB C 13 70.924 0.071 . . . . . . . 54 THR CB . 50585 1 93 . 1 . 1 54 54 THR CG2 C 13 22.561 0 . . . . . . . 54 THR CG2 . 50585 1 94 . 1 . 1 54 54 THR N N 15 121.905 0.04 . . . . . . . 54 THR N . 50585 1 95 . 1 . 1 55 55 VAL H H 1 9.267 0.026 . . . . . . . 55 VAL H . 50585 1 96 . 1 . 1 55 55 VAL C C 13 174.762 0.053 . . . . . . . 55 VAL C . 50585 1 97 . 1 . 1 55 55 VAL CA C 13 60.655 0.081 . . . . . . . 55 VAL CA . 50585 1 98 . 1 . 1 55 55 VAL CB C 13 35.586 0.043 . . . . . . . 55 VAL CB . 50585 1 99 . 1 . 1 55 55 VAL N N 15 126.242 0.054 . . . . . . . 55 VAL N . 50585 1 100 . 1 . 1 56 56 ALA H H 1 8.246 0.027 . . . . . . . 56 ALA H . 50585 1 101 . 1 . 1 56 56 ALA C C 13 176.159 0.053 . . . . . . . 56 ALA C . 50585 1 102 . 1 . 1 56 56 ALA CA C 13 50.858 0.025 . . . . . . . 56 ALA CA . 50585 1 103 . 1 . 1 56 56 ALA CB C 13 23.916 0.061 . . . . . . . 56 ALA CB . 50585 1 104 . 1 . 1 56 56 ALA N N 15 128.762 0.078 . . . . . . . 56 ALA N . 50585 1 105 . 1 . 1 57 57 GLU H H 1 8.382 0.021 . . . . . . . 57 GLU H . 50585 1 106 . 1 . 1 57 57 GLU C C 13 177.378 0.062 . . . . . . . 57 GLU C . 50585 1 107 . 1 . 1 57 57 GLU CA C 13 54.337 0.11 . . . . . . . 57 GLU CA . 50585 1 108 . 1 . 1 57 57 GLU CB C 13 33.062 0.048 . . . . . . . 57 GLU CB . 50585 1 109 . 1 . 1 57 57 GLU CG C 13 36.145 0.074 . . . . . . . 57 GLU CG . 50585 1 110 . 1 . 1 57 57 GLU CD C 13 181.885 0 . . . . . . . 57 GLU CD . 50585 1 111 . 1 . 1 57 57 GLU N N 15 121.417 0.053 . . . . . . . 57 GLU N . 50585 1 112 . 1 . 1 58 58 LYS H H 1 8.502 0.006 . . . . . . . 58 LYS H . 50585 1 113 . 1 . 1 58 58 LYS C C 13 174.867 0.016 . . . . . . . 58 LYS C . 50585 1 114 . 1 . 1 58 58 LYS CA C 13 57.706 0.073 . . . . . . . 58 LYS CA . 50585 1 115 . 1 . 1 58 58 LYS CB C 13 30.357 0.159 . . . . . . . 58 LYS CB . 50585 1 116 . 1 . 1 58 58 LYS N N 15 127.718 0.082 . . . . . . . 58 LYS N . 50585 1 117 . 1 . 1 59 59 THR H H 1 7.215 0.02 . . . . . . . 59 THR H . 50585 1 118 . 1 . 1 59 59 THR C C 13 171.918 0.069 . . . . . . . 59 THR C . 50585 1 119 . 1 . 1 59 59 THR CA C 13 61.779 0.082 . . . . . . . 59 THR CA . 50585 1 120 . 1 . 1 59 59 THR CB C 13 74.91 0.026 . . . . . . . 59 THR CB . 50585 1 121 . 1 . 1 59 59 THR CG2 C 13 20.273 0.031 . . . . . . . 59 THR CG2 . 50585 1 122 . 1 . 1 59 59 THR N N 15 115.823 0.061 . . . . . . . 59 THR N . 50585 1 123 . 1 . 1 60 60 LYS H H 1 8.452 0.016 . . . . . . . 60 LYS H . 50585 1 124 . 1 . 1 60 60 LYS C C 13 174.74 0.029 . . . . . . . 60 LYS C . 50585 1 125 . 1 . 1 60 60 LYS CA C 13 53.782 0.101 . . . . . . . 60 LYS CA . 50585 1 126 . 1 . 1 60 60 LYS CB C 13 37.954 0.013 . . . . . . . 60 LYS CB . 50585 1 127 . 1 . 1 60 60 LYS N N 15 122.831 0.195 . . . . . . . 60 LYS N . 50585 1 128 . 1 . 1 61 61 GLU H H 1 8.142 0.006 . . . . . . . 61 GLU H . 50585 1 129 . 1 . 1 61 61 GLU C C 13 173.488 0.078 . . . . . . . 61 GLU C . 50585 1 130 . 1 . 1 61 61 GLU CA C 13 56.747 0.187 . . . . . . . 61 GLU CA . 50585 1 131 . 1 . 1 61 61 GLU CB C 13 26.569 0.123 . . . . . . . 61 GLU CB . 50585 1 132 . 1 . 1 61 61 GLU CG C 13 37.6 0.026 . . . . . . . 61 GLU CG . 50585 1 133 . 1 . 1 61 61 GLU CD C 13 183.56 0.027 . . . . . . . 61 GLU CD . 50585 1 134 . 1 . 1 61 61 GLU N N 15 116.965 0.113 . . . . . . . 61 GLU N . 50585 1 135 . 1 . 1 62 62 GLN H H 1 8.162 0.024 . . . . . . . 62 GLN H . 50585 1 136 . 1 . 1 62 62 GLN C C 13 173.506 0.14 . . . . . . . 62 GLN C . 50585 1 137 . 1 . 1 62 62 GLN CA C 13 53.831 0.039 . . . . . . . 62 GLN CA . 50585 1 138 . 1 . 1 62 62 GLN CB C 13 33.256 0.061 . . . . . . . 62 GLN CB . 50585 1 139 . 1 . 1 62 62 GLN N N 15 122.37 0.075 . . . . . . . 62 GLN N . 50585 1 140 . 1 . 1 63 63 VAL H H 1 9.616 0.021 . . . . . . . 63 VAL H . 50585 1 141 . 1 . 1 63 63 VAL C C 13 174.652 0.12 . . . . . . . 63 VAL C . 50585 1 142 . 1 . 1 63 63 VAL CA C 13 60.429 0.084 . . . . . . . 63 VAL CA . 50585 1 143 . 1 . 1 63 63 VAL CB C 13 36.292 0.074 . . . . . . . 63 VAL CB . 50585 1 144 . 1 . 1 63 63 VAL N N 15 128.195 0.093 . . . . . . . 63 VAL N . 50585 1 145 . 1 . 1 64 64 THR H H 1 9.227 0.014 . . . . . . . 64 THR H . 50585 1 146 . 1 . 1 64 64 THR C C 13 172.702 0.014 . . . . . . . 64 THR C . 50585 1 147 . 1 . 1 64 64 THR CA C 13 58.148 0.079 . . . . . . . 64 THR CA . 50585 1 148 . 1 . 1 64 64 THR CB C 13 72.05 0.119 . . . . . . . 64 THR CB . 50585 1 149 . 1 . 1 64 64 THR CG2 C 13 22.083 0 . . . . . . . 64 THR CG2 . 50585 1 150 . 1 . 1 64 64 THR N N 15 115.134 0.129 . . . . . . . 64 THR N . 50585 1 151 . 1 . 1 65 65 ASN H H 1 8.451 0.012 . . . . . . . 65 ASN H . 50585 1 152 . 1 . 1 65 65 ASN C C 13 174.556 0.09 . . . . . . . 65 ASN C . 50585 1 153 . 1 . 1 65 65 ASN CA C 13 52.904 0.156 . . . . . . . 65 ASN CA . 50585 1 154 . 1 . 1 65 65 ASN CB C 13 44.498 0.185 . . . . . . . 65 ASN CB . 50585 1 155 . 1 . 1 65 65 ASN CG C 13 179.534 0 . . . . . . . 65 ASN CG . 50585 1 156 . 1 . 1 65 65 ASN N N 15 119.006 0.114 . . . . . . . 65 ASN N . 50585 1 157 . 1 . 1 66 66 VAL H H 1 8.157 0.024 . . . . . . . 66 VAL H . 50585 1 158 . 1 . 1 66 66 VAL C C 13 174.904 0.108 . . . . . . . 66 VAL C . 50585 1 159 . 1 . 1 66 66 VAL CA C 13 61.294 0.043 . . . . . . . 66 VAL CA . 50585 1 160 . 1 . 1 66 66 VAL CB C 13 36.107 0.056 . . . . . . . 66 VAL CB . 50585 1 161 . 1 . 1 66 66 VAL N N 15 127.657 0.054 . . . . . . . 66 VAL N . 50585 1 162 . 1 . 1 67 67 GLY H H 1 8.859 0.018 . . . . . . . 67 GLY H . 50585 1 163 . 1 . 1 67 67 GLY C C 13 171.597 0.068 . . . . . . . 67 GLY C . 50585 1 164 . 1 . 1 67 67 GLY CA C 13 44.557 0.04 . . . . . . . 67 GLY CA . 50585 1 165 . 1 . 1 67 67 GLY N N 15 113.644 0.093 . . . . . . . 67 GLY N . 50585 1 166 . 1 . 1 68 68 GLY H H 1 8.128 0.022 . . . . . . . 68 GLY H . 50585 1 167 . 1 . 1 68 68 GLY C C 13 170.102 0 . . . . . . . 68 GLY C . 50585 1 168 . 1 . 1 68 68 GLY CA C 13 45.09 0.03 . . . . . . . 68 GLY CA . 50585 1 169 . 1 . 1 68 68 GLY N N 15 107.03 0.1 . . . . . . . 68 GLY N . 50585 1 170 . 1 . 1 69 69 ALA H H 1 9.053 0.018 . . . . . . . 69 ALA H . 50585 1 171 . 1 . 1 69 69 ALA C C 13 174.552 0.041 . . . . . . . 69 ALA C . 50585 1 172 . 1 . 1 69 69 ALA CA C 13 49.459 0.076 . . . . . . . 69 ALA CA . 50585 1 173 . 1 . 1 69 69 ALA CB C 13 19.607 0.081 . . . . . . . 69 ALA CB . 50585 1 174 . 1 . 1 69 69 ALA N N 15 127.664 0.054 . . . . . . . 69 ALA N . 50585 1 175 . 1 . 1 70 70 VAL H H 1 8.645 0.024 . . . . . . . 70 VAL H . 50585 1 176 . 1 . 1 70 70 VAL C C 13 175.13 0.187 . . . . . . . 70 VAL C . 50585 1 177 . 1 . 1 70 70 VAL CA C 13 60.886 0.081 . . . . . . . 70 VAL CA . 50585 1 178 . 1 . 1 70 70 VAL CB C 13 34.175 0.031 . . . . . . . 70 VAL CB . 50585 1 179 . 1 . 1 70 70 VAL N N 15 123.311 0.085 . . . . . . . 70 VAL N . 50585 1 180 . 1 . 1 71 71 VAL H H 1 9.281 0.03 . . . . . . . 71 VAL H . 50585 1 181 . 1 . 1 71 71 VAL C C 13 174.309 0.086 . . . . . . . 71 VAL C . 50585 1 182 . 1 . 1 71 71 VAL CA C 13 60.664 0.132 . . . . . . . 71 VAL CA . 50585 1 183 . 1 . 1 71 71 VAL CB C 13 34.175 0.033 . . . . . . . 71 VAL CB . 50585 1 184 . 1 . 1 71 71 VAL N N 15 131.185 0.087 . . . . . . . 71 VAL N . 50585 1 185 . 1 . 1 72 72 THR H H 1 8.949 0.045 . . . . . . . 72 THR H . 50585 1 186 . 1 . 1 72 72 THR C C 13 173.042 0.035 . . . . . . . 72 THR C . 50585 1 187 . 1 . 1 72 72 THR CA C 13 60.462 0.103 . . . . . . . 72 THR CA . 50585 1 188 . 1 . 1 72 72 THR CB C 13 70.303 0.078 . . . . . . . 72 THR CB . 50585 1 189 . 1 . 1 72 72 THR CG2 C 13 23.049 0 . . . . . . . 72 THR CG2 . 50585 1 190 . 1 . 1 72 72 THR N N 15 124.596 0.059 . . . . . . . 72 THR N . 50585 1 191 . 1 . 1 73 73 GLY H H 1 9.257 0.015 . . . . . . . 73 GLY H . 50585 1 192 . 1 . 1 73 73 GLY C C 13 173.722 0.02 . . . . . . . 73 GLY C . 50585 1 193 . 1 . 1 73 73 GLY CA C 13 47.606 0.072 . . . . . . . 73 GLY CA . 50585 1 194 . 1 . 1 73 73 GLY N N 15 113.076 0.086 . . . . . . . 73 GLY N . 50585 1 195 . 1 . 1 74 74 VAL H H 1 8.274 0.027 . . . . . . . 74 VAL H . 50585 1 196 . 1 . 1 74 74 VAL C C 13 178.014 0.047 . . . . . . . 74 VAL C . 50585 1 197 . 1 . 1 74 74 VAL CA C 13 68.772 0.073 . . . . . . . 74 VAL CA . 50585 1 198 . 1 . 1 74 74 VAL CB C 13 29.299 0.051 . . . . . . . 74 VAL CB . 50585 1 199 . 1 . 1 74 74 VAL CG1 C 13 22.362 0.009 . . . . . . . 74 VAL CG1 . 50585 1 200 . 1 . 1 74 74 VAL N N 15 118.725 0.096 . . . . . . . 74 VAL N . 50585 1 201 . 1 . 1 75 75 THR H H 1 8.796 0.026 . . . . . . . 75 THR H . 50585 1 202 . 1 . 1 75 75 THR C C 13 171.822 0.015 . . . . . . . 75 THR C . 50585 1 203 . 1 . 1 75 75 THR CA C 13 62.602 0.071 . . . . . . . 75 THR CA . 50585 1 204 . 1 . 1 75 75 THR CB C 13 68.945 0.072 . . . . . . . 75 THR CB . 50585 1 205 . 1 . 1 75 75 THR CG2 C 13 21.642 0 . . . . . . . 75 THR CG2 . 50585 1 206 . 1 . 1 75 75 THR N N 15 119.413 0.069 . . . . . . . 75 THR N . 50585 1 207 . 1 . 1 76 76 ALA H H 1 9.509 0.02 . . . . . . . 76 ALA H . 50585 1 208 . 1 . 1 76 76 ALA C C 13 174.441 0.108 . . . . . . . 76 ALA C . 50585 1 209 . 1 . 1 76 76 ALA CA C 13 50.328 0.033 . . . . . . . 76 ALA CA . 50585 1 210 . 1 . 1 76 76 ALA CB C 13 21.861 0.098 . . . . . . . 76 ALA CB . 50585 1 211 . 1 . 1 76 76 ALA N N 15 132.605 0.061 . . . . . . . 76 ALA N . 50585 1 212 . 1 . 1 77 77 VAL H H 1 8.893 0.023 . . . . . . . 77 VAL H . 50585 1 213 . 1 . 1 77 77 VAL C C 13 172.963 0.041 . . . . . . . 77 VAL C . 50585 1 214 . 1 . 1 77 77 VAL CA C 13 60.038 0.075 . . . . . . . 77 VAL CA . 50585 1 215 . 1 . 1 77 77 VAL CB C 13 36.004 0.039 . . . . . . . 77 VAL CB . 50585 1 216 . 1 . 1 77 77 VAL N N 15 121.678 0.104 . . . . . . . 77 VAL N . 50585 1 217 . 1 . 1 78 78 ALA H H 1 9.232 0.009 . . . . . . . 78 ALA H . 50585 1 218 . 1 . 1 78 78 ALA C C 13 174.836 0.081 . . . . . . . 78 ALA C . 50585 1 219 . 1 . 1 78 78 ALA CA C 13 49.789 0.042 . . . . . . . 78 ALA CA . 50585 1 220 . 1 . 1 78 78 ALA CB C 13 21.513 0.031 . . . . . . . 78 ALA CB . 50585 1 221 . 1 . 1 78 78 ALA N N 15 129.395 0.092 . . . . . . . 78 ALA N . 50585 1 222 . 1 . 1 79 79 GLN H H 1 8.77 0.024 . . . . . . . 79 GLN H . 50585 1 223 . 1 . 1 79 79 GLN C C 13 175.373 0.066 . . . . . . . 79 GLN C . 50585 1 224 . 1 . 1 79 79 GLN CA C 13 53.249 0.044 . . . . . . . 79 GLN CA . 50585 1 225 . 1 . 1 79 79 GLN CB C 13 34.361 0.035 . . . . . . . 79 GLN CB . 50585 1 226 . 1 . 1 79 79 GLN CD C 13 179.812 0 . . . . . . . 79 GLN CD . 50585 1 227 . 1 . 1 79 79 GLN N N 15 124.774 0.041 . . . . . . . 79 GLN N . 50585 1 228 . 1 . 1 80 80 LYS H H 1 9.055 0.013 . . . . . . . 80 LYS H . 50585 1 229 . 1 . 1 80 80 LYS C C 13 176.15 0.041 . . . . . . . 80 LYS C . 50585 1 230 . 1 . 1 80 80 LYS CA C 13 57.463 0.045 . . . . . . . 80 LYS CA . 50585 1 231 . 1 . 1 80 80 LYS CB C 13 29.332 0.096 . . . . . . . 80 LYS CB . 50585 1 232 . 1 . 1 80 80 LYS N N 15 126.86 0.147 . . . . . . . 80 LYS N . 50585 1 233 . 1 . 1 81 81 THR H H 1 7.468 0.012 . . . . . . . 81 THR H . 50585 1 234 . 1 . 1 81 81 THR C C 13 173.594 0 . . . . . . . 81 THR C . 50585 1 235 . 1 . 1 81 81 THR CA C 13 67.642 0.118 . . . . . . . 81 THR CA . 50585 1 236 . 1 . 1 81 81 THR CB C 13 67.363 0.116 . . . . . . . 81 THR CB . 50585 1 237 . 1 . 1 81 81 THR CG2 C 13 21.879 0.009 . . . . . . . 81 THR CG2 . 50585 1 238 . 1 . 1 81 81 THR N N 15 119.153 0.12 . . . . . . . 81 THR N . 50585 1 239 . 1 . 1 82 82 VAL CA C 13 60.891 0.017 . . . . . . . 82 VAL CA . 50585 1 240 . 1 . 1 82 82 VAL CB C 13 32.565 0.087 . . . . . . . 82 VAL CB . 50585 1 241 . 1 . 1 83 83 GLU H H 1 8.794 0.029 . . . . . . . 83 GLU H . 50585 1 242 . 1 . 1 83 83 GLU C C 13 173.771 0.052 . . . . . . . 83 GLU C . 50585 1 243 . 1 . 1 83 83 GLU CA C 13 55.386 0.142 . . . . . . . 83 GLU CA . 50585 1 244 . 1 . 1 83 83 GLU CB C 13 31.226 0.811 . . . . . . . 83 GLU CB . 50585 1 245 . 1 . 1 83 83 GLU CG C 13 37.14 0.034 . . . . . . . 83 GLU CG . 50585 1 246 . 1 . 1 83 83 GLU N N 15 121.773 0.194 . . . . . . . 83 GLU N . 50585 1 247 . 1 . 1 84 84 GLY H H 1 9.413 0.023 . . . . . . . 84 GLY H . 50585 1 248 . 1 . 1 84 84 GLY C C 13 172.777 0.027 . . . . . . . 84 GLY C . 50585 1 249 . 1 . 1 84 84 GLY CA C 13 44.649 0.055 . . . . . . . 84 GLY CA . 50585 1 250 . 1 . 1 84 84 GLY N N 15 112.651 0.096 . . . . . . . 84 GLY N . 50585 1 251 . 1 . 1 85 85 ALA H H 1 8.841 0.026 . . . . . . . 85 ALA H . 50585 1 252 . 1 . 1 85 85 ALA C C 13 174.72 0.064 . . . . . . . 85 ALA C . 50585 1 253 . 1 . 1 85 85 ALA CA C 13 49.867 0.172 . . . . . . . 85 ALA CA . 50585 1 254 . 1 . 1 85 85 ALA CB C 13 24.127 0.01 . . . . . . . 85 ALA CB . 50585 1 255 . 1 . 1 85 85 ALA N N 15 129.683 0.092 . . . . . . . 85 ALA N . 50585 1 256 . 1 . 1 86 86 GLY H H 1 8.985 0.012 . . . . . . . 86 GLY H . 50585 1 257 . 1 . 1 86 86 GLY CA C 13 44.321 0.136 . . . . . . . 86 GLY CA . 50585 1 258 . 1 . 1 86 86 GLY N N 15 108.895 0.066 . . . . . . . 86 GLY N . 50585 1 259 . 1 . 1 87 87 SER H H 1 8.471 0.02 . . . . . . . 87 SER H . 50585 1 260 . 1 . 1 87 87 SER C C 13 173.792 0 . . . . . . . 87 SER C . 50585 1 261 . 1 . 1 87 87 SER CA C 13 56.171 0.103 . . . . . . . 87 SER CA . 50585 1 262 . 1 . 1 87 87 SER CB C 13 66.594 0.115 . . . . . . . 87 SER CB . 50585 1 263 . 1 . 1 87 87 SER N N 15 117.408 0.08 . . . . . . . 87 SER N . 50585 1 264 . 1 . 1 88 88 ILE H H 1 8.776 0.011 . . . . . . . 88 ILE H . 50585 1 265 . 1 . 1 88 88 ILE CA C 13 60.194 0.188 . . . . . . . 88 ILE CA . 50585 1 266 . 1 . 1 88 88 ILE CB C 13 42.426 0.198 . . . . . . . 88 ILE CB . 50585 1 267 . 1 . 1 88 88 ILE CG1 C 13 27.035 0.002 . . . . . . . 88 ILE CG1 . 50585 1 268 . 1 . 1 88 88 ILE CG2 C 13 17.774 0.146 . . . . . . . 88 ILE CG2 . 50585 1 269 . 1 . 1 88 88 ILE CD1 C 13 15.469 0.013 . . . . . . . 88 ILE CD1 . 50585 1 270 . 1 . 1 88 88 ILE N N 15 121.604 0.064 . . . . . . . 88 ILE N . 50585 1 271 . 1 . 1 89 89 ALA H H 1 9.515 0.023 . . . . . . . 89 ALA H . 50585 1 272 . 1 . 1 89 89 ALA C C 13 176.188 0 . . . . . . . 89 ALA C . 50585 1 273 . 1 . 1 89 89 ALA CA C 13 50.947 0.123 . . . . . . . 89 ALA CA . 50585 1 274 . 1 . 1 89 89 ALA CB C 13 23.606 0.143 . . . . . . . 89 ALA CB . 50585 1 275 . 1 . 1 89 89 ALA N N 15 132.666 0.039 . . . . . . . 89 ALA N . 50585 1 276 . 1 . 1 90 90 ALA H H 1 8.397 0.01 . . . . . . . 90 ALA H . 50585 1 277 . 1 . 1 90 90 ALA C C 13 175.105 0 . . . . . . . 90 ALA C . 50585 1 278 . 1 . 1 90 90 ALA CA C 13 50.873 0.045 . . . . . . . 90 ALA CA . 50585 1 279 . 1 . 1 90 90 ALA CB C 13 23.127 0 . . . . . . . 90 ALA CB . 50585 1 280 . 1 . 1 90 90 ALA N N 15 124.336 0.083 . . . . . . . 90 ALA N . 50585 1 281 . 1 . 1 91 91 ALA H H 1 8.928 0.026 . . . . . . . 91 ALA H . 50585 1 282 . 1 . 1 91 91 ALA C C 13 174.883 0.104 . . . . . . . 91 ALA C . 50585 1 283 . 1 . 1 91 91 ALA CA C 13 50.443 0.064 . . . . . . . 91 ALA CA . 50585 1 284 . 1 . 1 91 91 ALA CB C 13 20.177 0.021 . . . . . . . 91 ALA CB . 50585 1 285 . 1 . 1 91 91 ALA N N 15 129.012 0.156 . . . . . . . 91 ALA N . 50585 1 286 . 1 . 1 92 92 THR H H 1 8.932 0.016 . . . . . . . 92 THR H . 50585 1 287 . 1 . 1 92 92 THR C C 13 173.007 0.09 . . . . . . . 92 THR C . 50585 1 288 . 1 . 1 92 92 THR CA C 13 60.636 0.057 . . . . . . . 92 THR CA . 50585 1 289 . 1 . 1 92 92 THR CB C 13 71.315 0.071 . . . . . . . 92 THR CB . 50585 1 290 . 1 . 1 92 92 THR CG2 C 13 22.278 0 . . . . . . . 92 THR CG2 . 50585 1 291 . 1 . 1 92 92 THR N N 15 122.529 0.076 . . . . . . . 92 THR N . 50585 1 292 . 1 . 1 93 93 GLY H H 1 9.27 0.006 . . . . . . . 93 GLY H . 50585 1 293 . 1 . 1 93 93 GLY C C 13 170.667 0.014 . . . . . . . 93 GLY C . 50585 1 294 . 1 . 1 93 93 GLY CA C 13 46.201 0.064 . . . . . . . 93 GLY CA . 50585 1 295 . 1 . 1 93 93 GLY N N 15 111.751 0.124 . . . . . . . 93 GLY N . 50585 1 296 . 1 . 1 94 94 PHE H H 1 7.356 0.021 . . . . . . . 94 PHE H . 50585 1 297 . 1 . 1 94 94 PHE C C 13 172.779 0.082 . . . . . . . 94 PHE C . 50585 1 298 . 1 . 1 94 94 PHE CA C 13 54.812 0.072 . . . . . . . 94 PHE CA . 50585 1 299 . 1 . 1 94 94 PHE CB C 13 39.451 0.172 . . . . . . . 94 PHE CB . 50585 1 300 . 1 . 1 94 94 PHE N N 15 112.014 0.156 . . . . . . . 94 PHE N . 50585 1 301 . 1 . 1 95 95 VAL H H 1 8.219 0.025 . . . . . . . 95 VAL H . 50585 1 302 . 1 . 1 95 95 VAL CA C 13 60.379 0.092 . . . . . . . 95 VAL CA . 50585 1 303 . 1 . 1 95 95 VAL CB C 13 35.93 0.115 . . . . . . . 95 VAL CB . 50585 1 304 . 1 . 1 95 95 VAL N N 15 118.357 0.051 . . . . . . . 95 VAL N . 50585 1 stop_ save_