################################### # 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 50852 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name BMRB _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 DARR' . . . 50852 1 2 'NCACX DARR' . . . 50852 1 3 'NCOCX DARR' . . . 50852 1 4 CONCA . . . 50852 1 5 '2D NCA' . . . 50852 1 6 '2D NCO' . . . 50852 1 7 '3D NCACB' . . . 50852 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 . . 50852 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 1 1 MET C C 13 171.703 0.056 . 1 . . . . . 1 MET C . 50852 1 2 . 1 . 1 1 1 MET CA C 13 55.523 0.000 . 1 . . . . . 1 MET CA . 50852 1 3 . 1 . 1 1 1 MET CB C 13 33.884 0.000 . 1 . . . . . 1 MET CB . 50852 1 4 . 1 . 1 2 2 ASP C C 13 174.384 0.067 . 1 . . . . . 2 ASP C . 50852 1 5 . 1 . 1 2 2 ASP CA C 13 53.066 0.076 . 1 . . . . . 2 ASP CA . 50852 1 6 . 1 . 1 2 2 ASP CB C 13 43.641 0.031 . 1 . . . . . 2 ASP CB . 50852 1 7 . 1 . 1 2 2 ASP CG C 13 180.795 0.059 . 1 . . . . . 2 ASP CG . 50852 1 8 . 1 . 1 2 2 ASP N N 15 129.281 0.097 . 1 . . . . . 2 ASP N . 50852 1 9 . 1 . 1 3 3 VAL C C 13 174.206 0.061 . 1 . . . . . 3 VAL C . 50852 1 10 . 1 . 1 3 3 VAL CA C 13 61.091 0.055 . 1 . . . . . 3 VAL CA . 50852 1 11 . 1 . 1 3 3 VAL CB C 13 36.327 0.002 . 1 . . . . . 3 VAL CB . 50852 1 12 . 1 . 1 3 3 VAL N N 15 125.400 0.000 . 1 . . . . . 3 VAL N . 50852 1 13 . 1 . 1 4 4 PHE C C 13 174.043 0.001 . 1 . . . . . 4 PHE C . 50852 1 14 . 1 . 1 4 4 PHE CA C 13 52.275 0.080 . 1 . . . . . 4 PHE CA . 50852 1 15 . 1 . 1 4 4 PHE CB C 13 41.284 0.089 . 1 . . . . . 4 PHE CB . 50852 1 16 . 1 . 1 4 4 PHE N N 15 129.273 0.191 . 1 . . . . . 4 PHE N . 50852 1 17 . 1 . 1 5 5 MET C C 13 173.607 0.068 . 1 . . . . . 5 MET C . 50852 1 18 . 1 . 1 5 5 MET CA C 13 54.066 0.093 . 1 . . . . . 5 MET CA . 50852 1 19 . 1 . 1 5 5 MET CB C 13 31.722 0.000 . 1 . . . . . 5 MET CB . 50852 1 20 . 1 . 1 5 5 MET N N 15 127.607 0.000 . 1 . . . . . 5 MET N . 50852 1 21 . 1 . 1 6 6 LYS C C 13 175.848 0.049 . 1 . . . . . 6 LYS C . 50852 1 22 . 1 . 1 6 6 LYS CA C 13 53.743 0.103 . 1 . . . . . 6 LYS CA . 50852 1 23 . 1 . 1 6 6 LYS CB C 13 37.029 0.054 . 1 . . . . . 6 LYS CB . 50852 1 24 . 1 . 1 6 6 LYS N N 15 119.209 0.188 . 1 . . . . . 6 LYS N . 50852 1 25 . 1 . 1 7 7 GLY C C 13 173.857 0.032 . 1 . . . . . 7 GLY C . 50852 1 26 . 1 . 1 7 7 GLY CA C 13 44.349 0.072 . 1 . . . . . 7 GLY CA . 50852 1 27 . 1 . 1 7 7 GLY N N 15 105.505 0.226 . 1 . . . . . 7 GLY N . 50852 1 28 . 1 . 1 8 8 LEU C C 13 174.873 0.060 . 1 . . . . . 8 LEU C . 50852 1 29 . 1 . 1 8 8 LEU CA C 13 56.205 0.087 . 1 . . . . . 8 LEU CA . 50852 1 30 . 1 . 1 8 8 LEU CB C 13 43.227 0.083 . 1 . . . . . 8 LEU CB . 50852 1 31 . 1 . 1 8 8 LEU CG C 13 25.872 0.000 . 1 . . . . . 8 LEU CG . 50852 1 32 . 1 . 1 8 8 LEU N N 15 119.488 0.138 . 1 . . . . . 8 LEU N . 50852 1 33 . 1 . 1 9 9 SER C C 13 172.277 0.026 . 1 . . . . . 9 SER C . 50852 1 34 . 1 . 1 9 9 SER CA C 13 57.731 0.033 . 1 . . . . . 9 SER CA . 50852 1 35 . 1 . 1 9 9 SER CB C 13 66.762 0.025 . 1 . . . . . 9 SER CB . 50852 1 36 . 1 . 1 9 9 SER N N 15 115.963 0.105 . 1 . . . . . 9 SER N . 50852 1 37 . 1 . 1 10 10 LYS C C 13 173.222 0.000 . 1 . . . . . 10 LYS C . 50852 1 38 . 1 . 1 10 10 LYS CA C 13 54.874 0.052 . 1 . . . . . 10 LYS CA . 50852 1 39 . 1 . 1 10 10 LYS CB C 13 37.494 0.019 . 1 . . . . . 10 LYS CB . 50852 1 40 . 1 . 1 10 10 LYS N N 15 124.281 0.132 . 1 . . . . . 10 LYS N . 50852 1 41 . 1 . 1 11 11 ALA C C 13 175.960 0.000 . 1 . . . . . 11 ALA C . 50852 1 42 . 1 . 1 11 11 ALA CA C 13 50.137 0.069 . 1 . . . . . 11 ALA CA . 50852 1 43 . 1 . 1 11 11 ALA CB C 13 23.603 0.024 . 1 . . . . . 11 ALA CB . 50852 1 44 . 1 . 1 11 11 ALA N N 15 125.360 0.065 . 1 . . . . . 11 ALA N . 50852 1 45 . 1 . 1 12 12 LYS CA C 13 54.433 0.085 . 1 . . . . . 12 LYS CA . 50852 1 46 . 1 . 1 12 12 LYS CB C 13 35.265 0.075 . 1 . . . . . 12 LYS CB . 50852 1 47 . 1 . 1 12 12 LYS N N 15 124.828 0.032 . 1 . . . . . 12 LYS N . 50852 1 48 . 1 . 1 13 13 GLU C C 13 176.343 0.015 . 1 . . . . . 13 GLU C . 50852 1 49 . 1 . 1 13 13 GLU CA C 13 56.675 0.069 . 1 . . . . . 13 GLU CA . 50852 1 50 . 1 . 1 13 13 GLU CB C 13 26.022 0.062 . 1 . . . . . 13 GLU CB . 50852 1 51 . 1 . 1 13 13 GLU CG C 13 33.763 0.000 . 1 . . . . . 13 GLU CG . 50852 1 52 . 1 . 1 13 13 GLU N N 15 123.833 0.105 . 1 . . . . . 13 GLU N . 50852 1 53 . 1 . 1 14 14 GLY C C 13 171.405 0.031 . 1 . . . . . 14 GLY C . 50852 1 54 . 1 . 1 14 14 GLY CA C 13 46.268 0.008 . 1 . . . . . 14 GLY CA . 50852 1 55 . 1 . 1 14 14 GLY N N 15 95.487 0.032 . 1 . . . . . 14 GLY N . 50852 1 56 . 1 . 1 15 15 VAL C C 13 175.338 0.069 . 1 . . . . . 15 VAL C . 50852 1 57 . 1 . 1 15 15 VAL CA C 13 60.509 0.065 . 1 . . . . . 15 VAL CA . 50852 1 58 . 1 . 1 15 15 VAL CB C 13 37.943 0.028 . 1 . . . . . 15 VAL CB . 50852 1 59 . 1 . 1 15 15 VAL CG1 C 13 21.400 0.000 . 2 . . . . . 15 VAL CG1 . 50852 1 60 . 1 . 1 15 15 VAL CG2 C 13 22.286 0.000 . 2 . . . . . 15 VAL CG2 . 50852 1 61 . 1 . 1 15 15 VAL N N 15 118.121 0.100 . 1 . . . . . 15 VAL N . 50852 1 62 . 1 . 1 16 16 VAL C C 13 173.597 0.083 . 1 . . . . . 16 VAL C . 50852 1 63 . 1 . 1 16 16 VAL CA C 13 61.840 0.084 . 1 . . . . . 16 VAL CA . 50852 1 64 . 1 . 1 16 16 VAL CB C 13 33.743 0.049 . 1 . . . . . 16 VAL CB . 50852 1 65 . 1 . 1 16 16 VAL CG1 C 13 22.235 0.033 . 2 . . . . . 16 VAL CG1 . 50852 1 66 . 1 . 1 16 16 VAL CG2 C 13 21.588 0.000 . 2 . . . . . 16 VAL CG2 . 50852 1 67 . 1 . 1 16 16 VAL N N 15 125.986 0.091 . 1 . . . . . 16 VAL N . 50852 1 68 . 1 . 1 17 17 ALA C C 13 173.535 0.023 . 1 . . . . . 17 ALA C . 50852 1 69 . 1 . 1 17 17 ALA CA C 13 49.897 0.041 . 1 . . . . . 17 ALA CA . 50852 1 70 . 1 . 1 17 17 ALA CB C 13 19.209 0.059 . 1 . . . . . 17 ALA CB . 50852 1 71 . 1 . 1 17 17 ALA N N 15 131.920 0.072 . 1 . . . . . 17 ALA N . 50852 1 72 . 1 . 1 18 18 ALA C C 13 174.059 0.027 . 1 . . . . . 18 ALA C . 50852 1 73 . 1 . 1 18 18 ALA CA C 13 51.243 0.038 . 1 . . . . . 18 ALA CA . 50852 1 74 . 1 . 1 18 18 ALA CB C 13 20.876 0.075 . 1 . . . . . 18 ALA CB . 50852 1 75 . 1 . 1 18 18 ALA N N 15 128.236 0.050 . 1 . . . . . 18 ALA N . 50852 1 76 . 1 . 1 19 19 ALA C C 13 176.345 0.079 . 1 . . . . . 19 ALA C . 50852 1 77 . 1 . 1 19 19 ALA CA C 13 50.089 0.070 . 1 . . . . . 19 ALA CA . 50852 1 78 . 1 . 1 19 19 ALA CB C 13 21.093 0.039 . 1 . . . . . 19 ALA CB . 50852 1 79 . 1 . 1 19 19 ALA N N 15 127.428 0.107 . 1 . . . . . 19 ALA N . 50852 1 80 . 1 . 1 20 20 GLU C C 13 176.914 0.058 . 1 . . . . . 20 GLU C . 50852 1 81 . 1 . 1 20 20 GLU CA C 13 60.173 0.088 . 1 . . . . . 20 GLU CA . 50852 1 82 . 1 . 1 20 20 GLU CB C 13 31.143 0.031 . 1 . . . . . 20 GLU CB . 50852 1 83 . 1 . 1 20 20 GLU CG C 13 39.087 0.000 . 1 . . . . . 20 GLU CG . 50852 1 84 . 1 . 1 20 20 GLU N N 15 125.151 0.132 . 1 . . . . . 20 GLU N . 50852 1 85 . 1 . 1 21 21 LYS C C 13 174.794 0.064 . 1 . . . . . 21 LYS C . 50852 1 86 . 1 . 1 21 21 LYS CA C 13 57.452 0.060 . 1 . . . . . 21 LYS CA . 50852 1 87 . 1 . 1 21 21 LYS CB C 13 27.686 0.063 . 1 . . . . . 21 LYS CB . 50852 1 88 . 1 . 1 21 21 LYS CG C 13 24.318 0.095 . 1 . . . . . 21 LYS CG . 50852 1 89 . 1 . 1 21 21 LYS N N 15 110.547 0.108 . 1 . . . . . 21 LYS N . 50852 1 90 . 1 . 1 22 22 THR C C 13 173.195 0.046 . 1 . . . . . 22 THR C . 50852 1 91 . 1 . 1 22 22 THR CA C 13 65.789 0.070 . 1 . . . . . 22 THR CA . 50852 1 92 . 1 . 1 22 22 THR CB C 13 69.022 0.066 . 1 . . . . . 22 THR CB . 50852 1 93 . 1 . 1 22 22 THR CG2 C 13 22.300 0.000 . 1 . . . . . 22 THR CG2 . 50852 1 94 . 1 . 1 22 22 THR N N 15 121.425 0.119 . 1 . . . . . 22 THR N . 50852 1 95 . 1 . 1 23 23 LYS C C 13 174.402 0.034 . 1 . . . . . 23 LYS C . 50852 1 96 . 1 . 1 23 23 LYS CA C 13 54.793 0.070 . 1 . . . . . 23 LYS CA . 50852 1 97 . 1 . 1 23 23 LYS CB C 13 37.924 0.065 . 1 . . . . . 23 LYS CB . 50852 1 98 . 1 . 1 23 23 LYS CG C 13 26.056 0.018 . 1 . . . . . 23 LYS CG . 50852 1 99 . 1 . 1 23 23 LYS CE C 13 41.935 0.000 . 1 . . . . . 23 LYS CE . 50852 1 100 . 1 . 1 23 23 LYS N N 15 125.895 0.077 . 1 . . . . . 23 LYS N . 50852 1 101 . 1 . 1 24 24 GLN C C 13 175.932 0.026 . 1 . . . . . 24 GLN C . 50852 1 102 . 1 . 1 24 24 GLN CA C 13 53.173 0.056 . 1 . . . . . 24 GLN CA . 50852 1 103 . 1 . 1 24 24 GLN CB C 13 33.204 0.031 . 1 . . . . . 24 GLN CB . 50852 1 104 . 1 . 1 24 24 GLN N N 15 123.529 0.075 . 1 . . . . . 24 GLN N . 50852 1 105 . 1 . 1 25 25 GLY C C 13 174.236 0.000 . 1 . . . . . 25 GLY C . 50852 1 106 . 1 . 1 25 25 GLY CA C 13 49.473 0.035 . 1 . . . . . 25 GLY CA . 50852 1 107 . 1 . 1 25 25 GLY N N 15 116.367 0.099 . 1 . . . . . 25 GLY N . 50852 1 108 . 1 . 1 26 26 VAL C C 13 172.493 0.041 . 1 . . . . . 26 VAL C . 50852 1 109 . 1 . 1 26 26 VAL CA C 13 59.446 0.066 . 1 . . . . . 26 VAL CA . 50852 1 110 . 1 . 1 26 26 VAL CB C 13 37.471 0.036 . 1 . . . . . 26 VAL CB . 50852 1 111 . 1 . 1 26 26 VAL CG1 C 13 21.348 0.000 . 2 . . . . . 26 VAL CG1 . 50852 1 112 . 1 . 1 26 26 VAL CG2 C 13 24.888 0.048 . 2 . . . . . 26 VAL CG2 . 50852 1 113 . 1 . 1 26 26 VAL N N 15 116.931 0.073 . 1 . . . . . 26 VAL N . 50852 1 114 . 1 . 1 27 27 ALA C C 13 175.108 0.069 . 1 . . . . . 27 ALA C . 50852 1 115 . 1 . 1 27 27 ALA CA C 13 49.368 0.059 . 1 . . . . . 27 ALA CA . 50852 1 116 . 1 . 1 27 27 ALA CB C 13 22.620 0.056 . 1 . . . . . 27 ALA CB . 50852 1 117 . 1 . 1 27 27 ALA N N 15 130.193 0.097 . 1 . . . . . 27 ALA N . 50852 1 118 . 1 . 1 28 28 GLU C C 13 173.803 0.104 . 1 . . . . . 28 GLU C . 50852 1 119 . 1 . 1 28 28 GLU CA C 13 54.221 0.068 . 1 . . . . . 28 GLU CA . 50852 1 120 . 1 . 1 28 28 GLU CB C 13 32.950 0.071 . 1 . . . . . 28 GLU CB . 50852 1 121 . 1 . 1 28 28 GLU CG C 13 36.348 0.000 . 1 . . . . . 28 GLU CG . 50852 1 122 . 1 . 1 28 28 GLU N N 15 121.886 0.162 . 1 . . . . . 28 GLU N . 50852 1 123 . 1 . 1 29 29 ALA C C 13 175.802 0.035 . 1 . . . . . 29 ALA C . 50852 1 124 . 1 . 1 29 29 ALA CA C 13 50.034 0.088 . 1 . . . . . 29 ALA CA . 50852 1 125 . 1 . 1 29 29 ALA CB C 13 24.530 0.049 . 1 . . . . . 29 ALA CB . 50852 1 126 . 1 . 1 29 29 ALA N N 15 125.552 0.097 . 1 . . . . . 29 ALA N . 50852 1 127 . 1 . 1 30 30 ALA C C 13 175.288 0.000 . 1 . . . . . 30 ALA C . 50852 1 128 . 1 . 1 30 30 ALA CA C 13 50.446 0.088 . 1 . . . . . 30 ALA CA . 50852 1 129 . 1 . 1 30 30 ALA CB C 13 22.669 0.010 . 1 . . . . . 30 ALA CB . 50852 1 130 . 1 . 1 30 30 ALA N N 15 127.591 0.206 . 1 . . . . . 30 ALA N . 50852 1 131 . 1 . 1 31 31 GLY C C 13 173.006 0.077 . 1 . . . . . 31 GLY C . 50852 1 132 . 1 . 1 31 31 GLY CA C 13 44.277 0.046 . 1 . . . . . 31 GLY CA . 50852 1 133 . 1 . 1 31 31 GLY N N 15 108.574 0.073 . 1 . . . . . 31 GLY N . 50852 1 134 . 1 . 1 32 32 LYS C C 13 176.244 0.062 . 1 . . . . . 32 LYS C . 50852 1 135 . 1 . 1 32 32 LYS CA C 13 57.616 0.080 . 1 . . . . . 32 LYS CA . 50852 1 136 . 1 . 1 32 32 LYS CB C 13 29.386 0.048 . 1 . . . . . 32 LYS CB . 50852 1 137 . 1 . 1 32 32 LYS N N 15 119.621 0.218 . 1 . . . . . 32 LYS N . 50852 1 138 . 1 . 1 33 33 THR C C 13 175.610 0.098 . 1 . . . . . 33 THR C . 50852 1 139 . 1 . 1 33 33 THR CA C 13 60.100 0.102 . 1 . . . . . 33 THR CA . 50852 1 140 . 1 . 1 33 33 THR CB C 13 70.022 0.105 . 1 . . . . . 33 THR CB . 50852 1 141 . 1 . 1 33 33 THR CG2 C 13 21.696 0.000 . 1 . . . . . 33 THR CG2 . 50852 1 142 . 1 . 1 33 33 THR N N 15 106.284 0.156 . 1 . . . . . 33 THR N . 50852 1 143 . 1 . 1 34 34 LYS C C 13 176.359 0.070 . 1 . . . . . 34 LYS C . 50852 1 144 . 1 . 1 34 34 LYS CA C 13 56.193 0.083 . 1 . . . . . 34 LYS CA . 50852 1 145 . 1 . 1 34 34 LYS CB C 13 37.441 0.074 . 1 . . . . . 34 LYS CB . 50852 1 146 . 1 . 1 34 34 LYS CG C 13 27.374 0.000 . 1 . . . . . 34 LYS CG . 50852 1 147 . 1 . 1 34 34 LYS N N 15 121.943 0.132 . 1 . . . . . 34 LYS N . 50852 1 148 . 1 . 1 35 35 GLU C C 13 176.542 0.097 . 1 . . . . . 35 GLU C . 50852 1 149 . 1 . 1 35 35 GLU CA C 13 55.302 0.076 . 1 . . . . . 35 GLU CA . 50852 1 150 . 1 . 1 35 35 GLU CB C 13 34.100 0.078 . 1 . . . . . 35 GLU CB . 50852 1 151 . 1 . 1 35 35 GLU CG C 13 36.412 0.000 . 1 . . . . . 35 GLU CG . 50852 1 152 . 1 . 1 35 35 GLU N N 15 126.011 0.168 . 1 . . . . . 35 GLU N . 50852 1 153 . 1 . 1 36 36 GLY C C 13 169.872 0.085 . 1 . . . . . 36 GLY C . 50852 1 154 . 1 . 1 36 36 GLY CA C 13 49.006 0.109 . 1 . . . . . 36 GLY CA . 50852 1 155 . 1 . 1 36 36 GLY N N 15 117.252 0.121 . 1 . . . . . 36 GLY N . 50852 1 156 . 1 . 1 37 37 VAL C C 13 172.286 0.054 . 1 . . . . . 37 VAL C . 50852 1 157 . 1 . 1 37 37 VAL CA C 13 60.974 0.038 . 1 . . . . . 37 VAL CA . 50852 1 158 . 1 . 1 37 37 VAL CB C 13 35.925 0.032 . 1 . . . . . 37 VAL CB . 50852 1 159 . 1 . 1 37 37 VAL N N 15 126.133 0.136 . 1 . . . . . 37 VAL N . 50852 1 160 . 1 . 1 38 38 LEU CA C 13 53.153 0.000 . 1 . . . . . 38 LEU CA . 50852 1 161 . 1 . 1 38 38 LEU CB C 13 45.990 0.000 . 1 . . . . . 38 LEU CB . 50852 1 162 . 1 . 1 38 38 LEU N N 15 130.978 0.055 . 1 . . . . . 38 LEU N . 50852 1 163 . 1 . 1 39 39 TYR C C 13 173.194 0.071 . 1 . . . . . 39 TYR C . 50852 1 164 . 1 . 1 40 40 VAL C C 13 173.385 0.059 . 1 . . . . . 40 VAL C . 50852 1 165 . 1 . 1 40 40 VAL CA C 13 60.966 0.090 . 1 . . . . . 40 VAL CA . 50852 1 166 . 1 . 1 40 40 VAL CB C 13 34.655 0.035 . 1 . . . . . 40 VAL CB . 50852 1 167 . 1 . 1 40 40 VAL CG1 C 13 22.430 0.000 . 2 . . . . . 40 VAL CG1 . 50852 1 168 . 1 . 1 40 40 VAL CG2 C 13 20.393 0.000 . 2 . . . . . 40 VAL CG2 . 50852 1 169 . 1 . 1 40 40 VAL N N 15 128.859 0.122 . 1 . . . . . 40 VAL N . 50852 1 170 . 1 . 1 41 41 GLY C C 13 172.086 0.082 . 1 . . . . . 41 GLY C . 50852 1 171 . 1 . 1 41 41 GLY CA C 13 44.194 0.037 . 1 . . . . . 41 GLY CA . 50852 1 172 . 1 . 1 41 41 GLY N N 15 113.449 0.098 . 1 . . . . . 41 GLY N . 50852 1 173 . 1 . 1 42 42 SER C C 13 174.893 0.000 . 1 . . . . . 42 SER C . 50852 1 174 . 1 . 1 42 42 SER CA C 13 54.789 0.057 . 1 . . . . . 42 SER CA . 50852 1 175 . 1 . 1 42 42 SER CB C 13 64.339 0.078 . 1 . . . . . 42 SER CB . 50852 1 176 . 1 . 1 42 42 SER N N 15 117.313 0.116 . 1 . . . . . 42 SER N . 50852 1 177 . 1 . 1 47 47 GLY C C 13 172.016 0.099 . 1 . . . . . 47 GLY C . 50852 1 178 . 1 . 1 47 47 GLY CA C 13 45.536 0.062 . 1 . . . . . 47 GLY CA . 50852 1 179 . 1 . 1 47 47 GLY N N 15 113.757 0.164 . 1 . . . . . 47 GLY N . 50852 1 180 . 1 . 1 48 48 VAL CA C 13 60.891 0.105 . 1 . . . . . 48 VAL CA . 50852 1 181 . 1 . 1 48 48 VAL CB C 13 35.192 0.000 . 1 . . . . . 48 VAL CB . 50852 1 182 . 1 . 1 48 48 VAL CG1 C 13 21.423 0.000 . 1 . . . . . 48 VAL CG1 . 50852 1 183 . 1 . 1 48 48 VAL N N 15 126.492 0.093 . 1 . . . . . 48 VAL N . 50852 1 184 . 1 . 1 51 51 GLY C C 13 173.193 0.035 . 1 . . . . . 51 GLY C . 50852 1 185 . 1 . 1 51 51 GLY CA C 13 44.311 0.000 . 1 . . . . . 51 GLY CA . 50852 1 186 . 1 . 1 52 52 VAL C C 13 172.177 0.021 . 1 . . . . . 52 VAL C . 50852 1 187 . 1 . 1 52 52 VAL CA C 13 61.648 0.034 . 1 . . . . . 52 VAL CA . 50852 1 188 . 1 . 1 52 52 VAL CB C 13 34.720 0.000 . 1 . . . . . 52 VAL CB . 50852 1 189 . 1 . 1 52 52 VAL N N 15 124.189 0.110 . 1 . . . . . 52 VAL N . 50852 1 190 . 1 . 1 53 53 ALA CA C 13 49.974 0.049 . 1 . . . . . 53 ALA CA . 50852 1 191 . 1 . 1 53 53 ALA CB C 13 23.742 0.003 . 1 . . . . . 53 ALA CB . 50852 1 192 . 1 . 1 53 53 ALA N N 15 128.344 0.105 . 1 . . . . . 53 ALA N . 50852 1 193 . 1 . 1 55 55 VAL C C 13 173.949 0.000 . 1 . . . . . 55 VAL C . 50852 1 194 . 1 . 1 56 56 ALA C C 13 175.530 0.041 . 1 . . . . . 56 ALA C . 50852 1 195 . 1 . 1 56 56 ALA CA C 13 51.351 0.048 . 1 . . . . . 56 ALA CA . 50852 1 196 . 1 . 1 56 56 ALA CB C 13 20.626 0.039 . 1 . . . . . 56 ALA CB . 50852 1 197 . 1 . 1 56 56 ALA N N 15 134.144 0.120 . 1 . . . . . 56 ALA N . 50852 1 198 . 1 . 1 57 57 GLU C C 13 174.967 0.003 . 1 . . . . . 57 GLU C . 50852 1 199 . 1 . 1 57 57 GLU CA C 13 54.929 0.028 . 1 . . . . . 57 GLU CA . 50852 1 200 . 1 . 1 57 57 GLU CB C 13 34.965 0.000 . 1 . . . . . 57 GLU CB . 50852 1 201 . 1 . 1 57 57 GLU N N 15 124.076 0.151 . 1 . . . . . 57 GLU N . 50852 1 202 . 1 . 1 58 58 LYS C C 13 175.911 0.023 . 1 . . . . . 58 LYS C . 50852 1 203 . 1 . 1 58 58 LYS CA C 13 55.368 0.043 . 1 . . . . . 58 LYS CA . 50852 1 204 . 1 . 1 58 58 LYS CB C 13 35.274 0.030 . 1 . . . . . 58 LYS CB . 50852 1 205 . 1 . 1 58 58 LYS N N 15 128.700 0.073 . 1 . . . . . 58 LYS N . 50852 1 206 . 1 . 1 59 59 THR C C 13 174.153 0.034 . 1 . . . . . 59 THR C . 50852 1 207 . 1 . 1 59 59 THR CA C 13 59.847 0.100 . 1 . . . . . 59 THR CA . 50852 1 208 . 1 . 1 59 59 THR CB C 13 72.036 0.072 . 1 . . . . . 59 THR CB . 50852 1 209 . 1 . 1 59 59 THR N N 15 115.519 0.184 . 1 . . . . . 59 THR N . 50852 1 210 . 1 . 1 60 60 LYS C C 13 175.785 0.047 . 1 . . . . . 60 LYS C . 50852 1 211 . 1 . 1 60 60 LYS CA C 13 55.785 0.059 . 1 . . . . . 60 LYS CA . 50852 1 212 . 1 . 1 60 60 LYS CB C 13 36.735 0.096 . 1 . . . . . 60 LYS CB . 50852 1 213 . 1 . 1 60 60 LYS N N 15 123.784 0.164 . 1 . . . . . 60 LYS N . 50852 1 214 . 1 . 1 63 63 VAL C C 13 174.715 0.033 . 1 . . . . . 63 VAL C . 50852 1 215 . 1 . 1 63 63 VAL CA C 13 60.401 0.088 . 1 . . . . . 63 VAL CA . 50852 1 216 . 1 . 1 63 63 VAL CB C 13 36.575 0.017 . 1 . . . . . 63 VAL CB . 50852 1 217 . 1 . 1 63 63 VAL CG1 C 13 20.808 0.000 . 2 . . . . . 63 VAL CG1 . 50852 1 218 . 1 . 1 63 63 VAL CG2 C 13 19.879 0.000 . 2 . . . . . 63 VAL CG2 . 50852 1 219 . 1 . 1 63 63 VAL N N 15 121.129 0.177 . 1 . . . . . 63 VAL N . 50852 1 220 . 1 . 1 64 64 THR C C 13 172.557 0.093 . 1 . . . . . 64 THR C . 50852 1 221 . 1 . 1 64 64 THR CA C 13 62.634 0.096 . 1 . . . . . 64 THR CA . 50852 1 222 . 1 . 1 64 64 THR CB C 13 69.563 0.097 . 1 . . . . . 64 THR CB . 50852 1 223 . 1 . 1 64 64 THR N N 15 127.098 0.108 . 1 . . . . . 64 THR N . 50852 1 224 . 1 . 1 65 65 ASN C C 13 172.577 0.066 . 1 . . . . . 65 ASN C . 50852 1 225 . 1 . 1 65 65 ASN CA C 13 52.033 0.040 . 1 . . . . . 65 ASN CA . 50852 1 226 . 1 . 1 65 65 ASN CB C 13 43.141 0.054 . 1 . . . . . 65 ASN CB . 50852 1 227 . 1 . 1 65 65 ASN CG C 13 174.647 0.000 . 1 . . . . . 65 ASN CG . 50852 1 228 . 1 . 1 65 65 ASN N N 15 125.511 0.096 . 1 . . . . . 65 ASN N . 50852 1 229 . 1 . 1 66 66 VAL C C 13 177.372 0.099 . 1 . . . . . 66 VAL C . 50852 1 230 . 1 . 1 66 66 VAL CA C 13 60.658 0.073 . 1 . . . . . 66 VAL CA . 50852 1 231 . 1 . 1 66 66 VAL CB C 13 33.420 0.024 . 1 . . . . . 66 VAL CB . 50852 1 232 . 1 . 1 66 66 VAL N N 15 127.395 0.140 . 1 . . . . . 66 VAL N . 50852 1 233 . 1 . 1 67 67 GLY C C 13 172.883 0.000 . 1 . . . . . 67 GLY C . 50852 1 234 . 1 . 1 67 67 GLY CA C 13 46.725 0.077 . 1 . . . . . 67 GLY CA . 50852 1 235 . 1 . 1 67 67 GLY N N 15 111.629 0.133 . 1 . . . . . 67 GLY N . 50852 1 236 . 1 . 1 68 68 GLY C C 13 172.820 0.092 . 1 . . . . . 68 GLY C . 50852 1 237 . 1 . 1 68 68 GLY CA C 13 43.404 0.060 . 1 . . . . . 68 GLY CA . 50852 1 238 . 1 . 1 68 68 GLY N N 15 129.729 0.135 . 1 . . . . . 68 GLY N . 50852 1 239 . 1 . 1 69 69 ALA CA C 13 50.649 0.089 . 1 . . . . . 69 ALA CA . 50852 1 240 . 1 . 1 69 69 ALA CB C 13 22.157 0.066 . 1 . . . . . 69 ALA CB . 50852 1 241 . 1 . 1 69 69 ALA N N 15 126.053 0.054 . 1 . . . . . 69 ALA N . 50852 1 242 . 1 . 1 72 72 THR C C 13 175.042 0.092 . 1 . . . . . 72 THR C . 50852 1 243 . 1 . 1 72 72 THR CA C 13 60.792 0.033 . 1 . . . . . 72 THR CA . 50852 1 244 . 1 . 1 72 72 THR CB C 13 68.666 0.078 . 1 . . . . . 72 THR CB . 50852 1 245 . 1 . 1 72 72 THR N N 15 120.064 0.000 . 1 . . . . . 72 THR N . 50852 1 246 . 1 . 1 73 73 GLY C C 13 171.89 0.000 . 1 . . . . . 73 GLY C . 50852 1 247 . 1 . 1 73 73 GLY CA C 13 43.998 0.070 . 1 . . . . . 73 GLY CA . 50852 1 248 . 1 . 1 73 73 GLY N N 15 110.482 0.204 . 1 . . . . . 73 GLY N . 50852 1 249 . 1 . 1 74 74 VAL C C 13 174.994 0.048 . 1 . . . . . 74 VAL C . 50852 1 250 . 1 . 1 74 74 VAL CA C 13 61.127 0.089 . 1 . . . . . 74 VAL CA . 50852 1 251 . 1 . 1 74 74 VAL CB C 13 36.028 0.077 . 1 . . . . . 74 VAL CB . 50852 1 252 . 1 . 1 74 74 VAL CG1 C 13 22.227 0.000 . 2 . . . . . 74 VAL CG1 . 50852 1 253 . 1 . 1 74 74 VAL CG2 C 13 21.814 0.075 . 2 . . . . . 74 VAL CG2 . 50852 1 254 . 1 . 1 74 74 VAL N N 15 125.444 0.235 . 1 . . . . . 74 VAL N . 50852 1 255 . 1 . 1 75 75 THR C C 13 172.943 0.037 . 1 . . . . . 75 THR C . 50852 1 256 . 1 . 1 75 75 THR CA C 13 58.573 0.053 . 1 . . . . . 75 THR CA . 50852 1 257 . 1 . 1 75 75 THR CB C 13 71.914 0.013 . 1 . . . . . 75 THR CB . 50852 1 258 . 1 . 1 75 75 THR N N 15 114.951 0.080 . 1 . . . . . 75 THR N . 50852 1 259 . 1 . 1 76 76 ALA C C 13 177.649 0.064 . 1 . . . . . 76 ALA C . 50852 1 260 . 1 . 1 76 76 ALA CA C 13 50.704 0.063 . 1 . . . . . 76 ALA CA . 50852 1 261 . 1 . 1 76 76 ALA CB C 13 24.090 0.035 . 1 . . . . . 76 ALA CB . 50852 1 262 . 1 . 1 76 76 ALA N N 15 121.988 0.180 . 1 . . . . . 76 ALA N . 50852 1 263 . 1 . 1 77 77 VAL CA C 13 61.198 0.071 . 1 . . . . . 77 VAL CA . 50852 1 264 . 1 . 1 77 77 VAL CB C 13 36.606 0.040 . 1 . . . . . 77 VAL CB . 50852 1 265 . 1 . 1 77 77 VAL CG1 C 13 20.528 0.000 . 1 . . . . . 77 VAL CG1 . 50852 1 266 . 1 . 1 77 77 VAL N N 15 123.929 0.186 . 1 . . . . . 77 VAL N . 50852 1 267 . 1 . 1 78 78 ALA C C 13 177.049 0.070 . 1 . . . . . 78 ALA C . 50852 1 268 . 1 . 1 78 78 ALA CA C 13 50.198 0.098 . 1 . . . . . 78 ALA CA . 50852 1 269 . 1 . 1 78 78 ALA CB C 13 20.304 0.000 . 1 . . . . . 78 ALA CB . 50852 1 270 . 1 . 1 78 78 ALA N N 15 130.128 0.121 . 1 . . . . . 78 ALA N . 50852 1 271 . 1 . 1 79 79 GLN C C 13 174.391 0.043 . 1 . . . . . 79 GLN C . 50852 1 272 . 1 . 1 79 79 GLN CA C 13 52.584 0.049 . 1 . . . . . 79 GLN CA . 50852 1 273 . 1 . 1 79 79 GLN CB C 13 33.267 0.039 . 1 . . . . . 79 GLN CB . 50852 1 274 . 1 . 1 79 79 GLN CG C 13 31.036 0.000 . 1 . . . . . 79 GLN CG . 50852 1 275 . 1 . 1 79 79 GLN N N 15 117.296 0.147 . 1 . . . . . 79 GLN N . 50852 1 276 . 1 . 1 80 80 LYS C C 13 176.390 0.074 . 1 . . . . . 80 LYS C . 50852 1 277 . 1 . 1 80 80 LYS CA C 13 56.933 0.072 . 1 . . . . . 80 LYS CA . 50852 1 278 . 1 . 1 80 80 LYS CB C 13 30.617 0.054 . 1 . . . . . 80 LYS CB . 50852 1 279 . 1 . 1 80 80 LYS N N 15 120.929 0.147 . 1 . . . . . 80 LYS N . 50852 1 280 . 1 . 1 81 81 THR CA C 13 67.784 0.032 . 1 . . . . . 81 THR CA . 50852 1 281 . 1 . 1 81 81 THR CB C 13 68.790 0.044 . 1 . . . . . 81 THR CB . 50852 1 282 . 1 . 1 81 81 THR N N 15 117.993 0.171 . 1 . . . . . 81 THR N . 50852 1 283 . 1 . 1 82 82 VAL C C 13 173.416 0.094 . 1 . . . . . 82 VAL C . 50852 1 284 . 1 . 1 82 82 VAL CA C 13 62.509 0.067 . 1 . . . . . 82 VAL CA . 50852 1 285 . 1 . 1 82 82 VAL CB C 13 33.463 0.096 . 1 . . . . . 82 VAL CB . 50852 1 286 . 1 . 1 82 82 VAL CG1 C 13 21.433 0.072 . 1 . . . . . 82 VAL CG1 . 50852 1 287 . 1 . 1 82 82 VAL N N 15 119.656 0.115 . 1 . . . . . 82 VAL N . 50852 1 288 . 1 . 1 83 83 GLU C C 13 174.975 0.046 . 1 . . . . . 83 GLU C . 50852 1 289 . 1 . 1 83 83 GLU CA C 13 53.898 0.067 . 1 . . . . . 83 GLU CA . 50852 1 290 . 1 . 1 83 83 GLU CB C 13 30.399 0.090 . 1 . . . . . 83 GLU CB . 50852 1 291 . 1 . 1 83 83 GLU N N 15 130.282 0.125 . 1 . . . . . 83 GLU N . 50852 1 292 . 1 . 1 84 84 GLY C C 13 172.281 0.020 . 1 . . . . . 84 GLY C . 50852 1 293 . 1 . 1 84 84 GLY CA C 13 44.038 0.047 . 1 . . . . . 84 GLY CA . 50852 1 294 . 1 . 1 84 84 GLY N N 15 114.116 0.089 . 1 . . . . . 84 GLY N . 50852 1 295 . 1 . 1 85 85 ALA C C 13 177.640 0.030 . 1 . . . . . 85 ALA C . 50852 1 296 . 1 . 1 85 85 ALA CA C 13 51.296 0.043 . 1 . . . . . 85 ALA CA . 50852 1 297 . 1 . 1 85 85 ALA CB C 13 18.901 0.041 . 1 . . . . . 85 ALA CB . 50852 1 298 . 1 . 1 85 85 ALA N N 15 121.204 0.062 . 1 . . . . . 85 ALA N . 50852 1 299 . 1 . 1 86 86 GLY C C 13 171.056 0.023 . 1 . . . . . 86 GLY C . 50852 1 300 . 1 . 1 86 86 GLY CA C 13 45.402 0.093 . 1 . . . . . 86 GLY CA . 50852 1 301 . 1 . 1 86 86 GLY N N 15 108.517 0.088 . 1 . . . . . 86 GLY N . 50852 1 302 . 1 . 1 87 87 SER C C 13 173.145 0.052 . 1 . . . . . 87 SER C . 50852 1 303 . 1 . 1 87 87 SER CA C 13 56.477 0.055 . 1 . . . . . 87 SER CA . 50852 1 304 . 1 . 1 87 87 SER CB C 13 67.156 0.036 . 1 . . . . . 87 SER CB . 50852 1 305 . 1 . 1 87 87 SER N N 15 108.614 0.118 . 1 . . . . . 87 SER N . 50852 1 306 . 1 . 1 88 88 ILE C C 13 175.479 0.055 . 1 . . . . . 88 ILE C . 50852 1 307 . 1 . 1 88 88 ILE CA C 13 60.785 0.052 . 1 . . . . . 88 ILE CA . 50852 1 308 . 1 . 1 88 88 ILE CB C 13 41.960 0.034 . 1 . . . . . 88 ILE CB . 50852 1 309 . 1 . 1 88 88 ILE CG1 C 13 28.334 0.025 . 1 . . . . . 88 ILE CG1 . 50852 1 310 . 1 . 1 88 88 ILE CG2 C 13 18.888 0.018 . 1 . . . . . 88 ILE CG2 . 50852 1 311 . 1 . 1 88 88 ILE CD1 C 13 14.511 0.030 . 1 . . . . . 88 ILE CD1 . 50852 1 312 . 1 . 1 88 88 ILE N N 15 120.084 0.111 . 1 . . . . . 88 ILE N . 50852 1 313 . 1 . 1 89 89 ALA C C 13 177.412 0.065 . 1 . . . . . 89 ALA C . 50852 1 314 . 1 . 1 89 89 ALA CA C 13 50.441 0.063 . 1 . . . . . 89 ALA CA . 50852 1 315 . 1 . 1 89 89 ALA CB C 13 22.990 0.028 . 1 . . . . . 89 ALA CB . 50852 1 316 . 1 . 1 89 89 ALA N N 15 130.306 0.085 . 1 . . . . . 89 ALA N . 50852 1 317 . 1 . 1 90 90 ALA C C 13 175.119 0.092 . 1 . . . . . 90 ALA C . 50852 1 318 . 1 . 1 90 90 ALA CA C 13 54.260 0.067 . 1 . . . . . 90 ALA CA . 50852 1 319 . 1 . 1 90 90 ALA CB C 13 18.438 0.061 . 1 . . . . . 90 ALA CB . 50852 1 320 . 1 . 1 90 90 ALA N N 15 125.161 0.067 . 1 . . . . . 90 ALA N . 50852 1 321 . 1 . 1 91 91 ALA C C 13 175.812 0.055 . 1 . . . . . 91 ALA C . 50852 1 322 . 1 . 1 91 91 ALA CA C 13 50.683 0.065 . 1 . . . . . 91 ALA CA . 50852 1 323 . 1 . 1 91 91 ALA CB C 13 22.477 0.091 . 1 . . . . . 91 ALA CB . 50852 1 324 . 1 . 1 91 91 ALA N N 15 122.741 0.152 . 1 . . . . . 91 ALA N . 50852 1 325 . 1 . 1 92 92 THR C C 13 173.504 0.063 . 1 . . . . . 92 THR C . 50852 1 326 . 1 . 1 92 92 THR CA C 13 61.378 0.070 . 1 . . . . . 92 THR CA . 50852 1 327 . 1 . 1 92 92 THR CB C 13 70.830 0.036 . 1 . . . . . 92 THR CB . 50852 1 328 . 1 . 1 92 92 THR CG2 C 13 21.941 0.010 . 1 . . . . . 92 THR CG2 . 50852 1 329 . 1 . 1 92 92 THR N N 15 121.196 0.119 . 1 . . . . . 92 THR N . 50852 1 330 . 1 . 1 93 93 GLY CA C 13 44.822 0.031 . 1 . . . . . 93 GLY CA . 50852 1 331 . 1 . 1 93 93 GLY N N 15 110.184 0.081 . 1 . . . . . 93 GLY N . 50852 1 332 . 1 . 1 95 95 VAL C C 13 171.747 0.075 . 1 . . . . . 95 VAL C . 50852 1 333 . 1 . 1 95 95 VAL CA C 13 61.685 0.046 . 1 . . . . . 95 VAL CA . 50852 1 334 . 1 . 1 95 95 VAL CB C 13 35.161 0.077 . 1 . . . . . 95 VAL CB . 50852 1 335 . 1 . 1 95 95 VAL N N 15 123.874 0.018 . 1 . . . . . 95 VAL N . 50852 1 336 . 1 . 1 96 96 LYS CA C 13 54.398 0.054 . 1 . . . . . 96 LYS CA . 50852 1 337 . 1 . 1 96 96 LYS CB C 13 38.234 0.020 . 1 . . . . . 96 LYS CB . 50852 1 338 . 1 . 1 96 96 LYS N N 15 132.479 0.165 . 1 . . . . . 96 LYS N . 50852 1 339 . 1 . 1 97 97 LYS C C 13 173.889 0.023 . 1 . . . . . 97 LYS C . 50852 1 340 . 1 . 1 97 97 LYS CA C 13 54.215 0.047 . 1 . . . . . 97 LYS CA . 50852 1 341 . 1 . 1 97 97 LYS CB C 13 35.318 0.083 . 1 . . . . . 97 LYS CB . 50852 1 342 . 1 . 1 97 97 LYS N N 15 127.744 0.119 . 1 . . . . . 97 LYS N . 50852 1 stop_ save_