################################### # 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 25005 _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 CORD' . . . 25005 1 4 '2D NCACX' . . . 25005 1 5 '2D NCACX' . . . 25005 1 6 '2D PAIN-CP' . . . 25005 1 7 '2D NCOCX' . . . 25005 1 8 '3D NCACX' . . . 25005 1 9 '3D NCOCX' . . . 25005 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 8 8 PRO CA C 13 62.81 0.30 . 1 . . . C 26 PRO CA . 25005 1 2 . 1 1 8 8 PRO CB C 13 32.48 0.30 . 1 . . . C 26 PRO CB . 25005 1 3 . 1 1 8 8 PRO CG C 13 27.65 0.30 . 1 . . . C 26 PRO CG . 25005 1 4 . 1 1 9 9 LEU CA C 13 55.43 0.30 . 1 . . . C 27 LEU CA . 25005 1 5 . 1 1 9 9 LEU CG C 13 27.36 0.30 . 1 . . . C 27 LEU CG . 25005 1 6 . 1 1 9 9 LEU CD1 C 13 25.31 0.30 . 2 . . . C 27 LEU CD1 . 25005 1 7 . 1 1 9 9 LEU CD2 C 13 25.31 0.30 . 2 . . . C 27 LEU CD2 . 25005 1 8 . 1 1 9 9 LEU N N 15 124.28 0.30 . 1 . . . C 27 LEU N . 25005 1 9 . 1 1 10 10 ARG C C 13 175.29 0.30 . 1 . . . C 28 ARG C . 25005 1 10 . 1 1 10 10 ARG CA C 13 53.99 0.30 . 1 . . . C 28 ARG CA . 25005 1 11 . 1 1 10 10 ARG N N 15 122.44 0.30 . 1 . . . C 28 ARG N . 25005 1 12 . 1 1 11 11 VAL C C 13 177.88 0.30 . 1 . . . C 29 VAL C . 25005 1 13 . 1 1 11 11 VAL CA C 13 66.38 0.30 . 1 . . . C 29 VAL CA . 25005 1 14 . 1 1 11 11 VAL CB C 13 30.98 0.30 . 1 . . . C 29 VAL CB . 25005 1 15 . 1 1 11 11 VAL CG1 C 13 23.14 0.30 . 2 . . . C 29 VAL CG1 . 25005 1 16 . 1 1 11 11 VAL CG2 C 13 21.74 0.30 . 2 . . . C 29 VAL CG2 . 25005 1 17 . 1 1 11 11 VAL N N 15 121.65 0.30 . 1 . . . C 29 VAL N . 25005 1 18 . 1 1 12 12 GLY C C 13 173.97 0.30 . 1 . . . C 30 GLY C . 25005 1 19 . 1 1 12 12 GLY CA C 13 45.17 0.30 . 1 . . . C 30 GLY CA . 25005 1 20 . 1 1 12 12 GLY N N 15 116.87 0.30 . 1 . . . C 30 GLY N . 25005 1 21 . 1 1 13 13 SER C C 13 173.17 0.30 . 1 . . . C 31 SER C . 25005 1 22 . 1 1 13 13 SER CA C 13 61.87 0.30 . 1 . . . C 31 SER CA . 25005 1 23 . 1 1 13 13 SER CB C 13 63.84 0.30 . 1 . . . C 31 SER CB . 25005 1 24 . 1 1 13 13 SER N N 15 118.49 0.30 . 1 . . . C 31 SER N . 25005 1 25 . 1 1 14 14 ARG C C 13 176.16 0.30 . 1 . . . C 32 ARG C . 25005 1 26 . 1 1 14 14 ARG CA C 13 53.43 0.30 . 1 . . . C 32 ARG CA . 25005 1 27 . 1 1 14 14 ARG CB C 13 29.61 0.30 . 1 . . . C 32 ARG CB . 25005 1 28 . 1 1 14 14 ARG CG C 13 28.04 0.30 . 1 . . . C 32 ARG CG . 25005 1 29 . 1 1 14 14 ARG N N 15 125.43 0.30 . 1 . . . C 32 ARG N . 25005 1 30 . 1 1 15 15 VAL C C 13 173.97 0.30 . 1 . . . C 33 VAL C . 25005 1 31 . 1 1 15 15 VAL CA C 13 57.77 0.30 . 1 . . . C 33 VAL CA . 25005 1 32 . 1 1 15 15 VAL CB C 13 37.72 0.30 . 1 . . . C 33 VAL CB . 25005 1 33 . 1 1 15 15 VAL CG1 C 13 22.87 0.30 . 2 . . . C 33 VAL CG1 . 25005 1 34 . 1 1 15 15 VAL CG2 C 13 18.14 0.30 . 2 . . . C 33 VAL CG2 . 25005 1 35 . 1 1 15 15 VAL N N 15 113.67 0.30 . 1 . . . C 33 VAL N . 25005 1 36 . 1 1 16 16 GLU C C 13 175.96 0.30 . 1 . . . C 34 GLU C . 25005 1 37 . 1 1 16 16 GLU CA C 13 54.07 0.30 . 1 . . . C 34 GLU CA . 25005 1 38 . 1 1 16 16 GLU CB C 13 33.42 0.30 . 1 . . . C 34 GLU CB . 25005 1 39 . 1 1 16 16 GLU N N 15 118.70 0.30 . 1 . . . C 34 GLU N . 25005 1 40 . 1 1 17 17 VAL C C 13 175.91 0.30 . 1 . . . C 35 VAL C . 25005 1 41 . 1 1 17 17 VAL CA C 13 62.97 0.30 . 1 . . . C 35 VAL CA . 25005 1 42 . 1 1 17 17 VAL CB C 13 32.26 0.30 . 1 . . . C 35 VAL CB . 25005 1 43 . 1 1 17 17 VAL N N 15 124.88 0.30 . 1 . . . C 35 VAL N . 25005 1 44 . 1 1 18 18 ILE C C 13 179.23 0.30 . 1 . . . C 36 ILE C . 25005 1 45 . 1 1 18 18 ILE CA C 13 63.89 0.30 . 1 . . . C 36 ILE CA . 25005 1 46 . 1 1 18 18 ILE CB C 13 38.42 0.30 . 1 . . . C 36 ILE CB . 25005 1 47 . 1 1 18 18 ILE CG1 C 13 29.17 0.30 . 1 . . . C 36 ILE CG1 . 25005 1 48 . 1 1 18 18 ILE CG2 C 13 17.33 0.30 . 1 . . . C 36 ILE CG2 . 25005 1 49 . 1 1 18 18 ILE CD1 C 13 14.11 0.30 . 1 . . . C 36 ILE CD1 . 25005 1 50 . 1 1 18 18 ILE N N 15 132.32 0.30 . 1 . . . C 36 ILE N . 25005 1 51 . 1 1 19 19 GLY CA C 13 45.60 0.30 . 1 . . . C 37 GLY CA . 25005 1 52 . 1 1 19 19 GLY N N 15 117.77 0.30 . 1 . . . C 37 GLY N . 25005 1 53 . 1 1 20 20 LYS CB C 13 31.05 0.30 . 1 . . . C 38 LYS CB . 25005 1 54 . 1 1 20 20 LYS CG C 13 25.30 0.30 . 1 . . . C 38 LYS CG . 25005 1 55 . 1 1 20 20 LYS N N 15 116.93 0.30 . 1 . . . C 38 LYS N . 25005 1 56 . 1 1 21 21 GLY C C 13 173.49 0.30 . 1 . . . C 39 GLY C . 25005 1 57 . 1 1 21 21 GLY CA C 13 45.95 0.30 . 1 . . . C 39 GLY CA . 25005 1 58 . 1 1 21 21 GLY N N 15 104.16 0.30 . 1 . . . C 39 GLY N . 25005 1 59 . 1 1 22 22 HIS C C 13 175.41 0.30 . 1 . . . C 40 HIS C . 25005 1 60 . 1 1 22 22 HIS CA C 13 55.41 0.30 . 1 . . . C 40 HIS CA . 25005 1 61 . 1 1 22 22 HIS CB C 13 32.24 0.30 . 1 . . . C 40 HIS CB . 25005 1 62 . 1 1 22 22 HIS N N 15 116.38 0.30 . 1 . . . C 40 HIS N . 25005 1 63 . 1 1 23 23 ARG C C 13 177.52 0.30 . 1 . . . C 41 ARG C . 25005 1 64 . 1 1 23 23 ARG CA C 13 55.12 0.30 . 1 . . . C 41 ARG CA . 25005 1 65 . 1 1 23 23 ARG CB C 13 32.26 0.30 . 1 . . . C 41 ARG CB . 25005 1 66 . 1 1 23 23 ARG CD C 13 43.62 0.30 . 1 . . . C 41 ARG CD . 25005 1 67 . 1 1 23 23 ARG N N 15 123.12 0.30 . 1 . . . C 41 ARG N . 25005 1 68 . 1 1 24 24 GLY C C 13 170.58 0.30 . 1 . . . C 42 GLY C . 25005 1 69 . 1 1 24 24 GLY CA C 13 47.33 0.30 . 1 . . . C 42 GLY CA . 25005 1 70 . 1 1 24 24 GLY N N 15 107.40 0.30 . 1 . . . C 42 GLY N . 25005 1 71 . 1 1 25 25 THR C C 13 174.52 0.30 . 1 . . . C 43 THR C . 25005 1 72 . 1 1 25 25 THR CA C 13 60.41 0.30 . 1 . . . C 43 THR CA . 25005 1 73 . 1 1 25 25 THR CB C 13 71.24 0.30 . 1 . . . C 43 THR CB . 25005 1 74 . 1 1 25 25 THR CG2 C 13 22.85 0.30 . 1 . . . C 43 THR CG2 . 25005 1 75 . 1 1 25 25 THR N N 15 116.73 0.30 . 1 . . . C 43 THR N . 25005 1 76 . 1 1 26 26 VAL C C 13 175.82 0.30 . 1 . . . C 44 VAL C . 25005 1 77 . 1 1 26 26 VAL CA C 13 65.04 0.30 . 1 . . . C 44 VAL CA . 25005 1 78 . 1 1 26 26 VAL CB C 13 31.57 0.30 . 1 . . . C 44 VAL CB . 25005 1 79 . 1 1 26 26 VAL CG1 C 13 24.09 0.30 . 2 . . . C 44 VAL CG1 . 25005 1 80 . 1 1 26 26 VAL CG2 C 13 23.15 0.30 . 2 . . . C 44 VAL CG2 . 25005 1 81 . 1 1 26 26 VAL N N 15 127.83 0.30 . 1 . . . C 44 VAL N . 25005 1 82 . 1 1 27 27 ALA C C 13 175.94 0.30 . 1 . . . C 45 ALA C . 25005 1 83 . 1 1 27 27 ALA CA C 13 51.52 0.30 . 1 . . . C 45 ALA CA . 25005 1 84 . 1 1 27 27 ALA CB C 13 22.04 0.30 . 1 . . . C 45 ALA CB . 25005 1 85 . 1 1 27 27 ALA N N 15 131.51 0.30 . 1 . . . C 45 ALA N . 25005 1 86 . 1 1 28 28 TYR C C 13 173.24 0.30 . 1 . . . C 46 TYR C . 25005 1 87 . 1 1 28 28 TYR CA C 13 58.52 0.30 . 1 . . . C 46 TYR CA . 25005 1 88 . 1 1 28 28 TYR CB C 13 43.30 0.30 . 1 . . . C 46 TYR CB . 25005 1 89 . 1 1 28 28 TYR N N 15 120.27 0.30 . 1 . . . C 46 TYR N . 25005 1 90 . 1 1 29 29 VAL C C 13 174.64 0.30 . 1 . . . C 47 VAL C . 25005 1 91 . 1 1 29 29 VAL CA C 13 61.63 0.30 . 1 . . . C 47 VAL CA . 25005 1 92 . 1 1 29 29 VAL CB C 13 35.53 0.30 . 1 . . . C 47 VAL CB . 25005 1 93 . 1 1 29 29 VAL CG1 C 13 21.86 0.30 . 2 . . . C 47 VAL CG1 . 25005 1 94 . 1 1 29 29 VAL CG2 C 13 21.86 0.30 . 2 . . . C 47 VAL CG2 . 25005 1 95 . 1 1 29 29 VAL N N 15 128.35 0.30 . 1 . . . C 47 VAL N . 25005 1 96 . 1 1 30 30 GLY C C 13 171.82 0.30 . 1 . . . C 48 GLY C . 25005 1 97 . 1 1 30 30 GLY CA C 13 45.38 0.30 . 1 . . . C 48 GLY CA . 25005 1 98 . 1 1 30 30 GLY N N 15 112.89 0.30 . 1 . . . C 48 GLY N . 25005 1 99 . 1 1 31 31 ALA C C 13 178.40 0.30 . 1 . . . C 49 ALA C . 25005 1 100 . 1 1 31 31 ALA CA C 13 51.78 0.30 . 1 . . . C 49 ALA CA . 25005 1 101 . 1 1 31 31 ALA CB C 13 20.45 0.30 . 1 . . . C 49 ALA CB . 25005 1 102 . 1 1 31 31 ALA N N 15 123.51 0.30 . 1 . . . C 49 ALA N . 25005 1 103 . 1 1 32 32 THR C C 13 173.18 0.30 . 1 . . . C 50 THR C . 25005 1 104 . 1 1 32 32 THR CA C 13 59.22 0.30 . 1 . . . C 50 THR CA . 25005 1 105 . 1 1 32 32 THR CB C 13 72.21 0.30 . 1 . . . C 50 THR CB . 25005 1 106 . 1 1 32 32 THR CG2 C 13 22.06 0.30 . 1 . . . C 50 THR CG2 . 25005 1 107 . 1 1 32 32 THR N N 15 112.37 0.30 . 1 . . . C 50 THR N . 25005 1 108 . 1 1 33 33 LEU C C 13 178.18 0.30 . 1 . . . C 51 LEU C . 25005 1 109 . 1 1 33 33 LEU CA C 13 54.37 0.30 . 1 . . . C 51 LEU CA . 25005 1 110 . 1 1 33 33 LEU CB C 13 42.37 0.30 . 1 . . . C 51 LEU CB . 25005 1 111 . 1 1 33 33 LEU CG C 13 27.50 0.30 . 1 . . . C 51 LEU CG . 25005 1 112 . 1 1 33 33 LEU N N 15 112.28 0.30 . 1 . . . C 51 LEU N . 25005 1 113 . 1 1 34 34 PHE C C 13 174.78 0.30 . 1 . . . C 52 PHE C . 25005 1 114 . 1 1 34 34 PHE CA C 13 56.19 0.30 . 1 . . . C 52 PHE CA . 25005 1 115 . 1 1 34 34 PHE CB C 13 38.35 0.30 . 1 . . . C 52 PHE CB . 25005 1 116 . 1 1 34 34 PHE N N 15 111.88 0.30 . 1 . . . C 52 PHE N . 25005 1 117 . 1 1 35 35 ALA C C 13 176.20 0.30 . 1 . . . C 53 ALA C . 25005 1 118 . 1 1 35 35 ALA CA C 13 52.17 0.30 . 1 . . . C 53 ALA CA . 25005 1 119 . 1 1 35 35 ALA CB C 13 22.39 0.30 . 1 . . . C 53 ALA CB . 25005 1 120 . 1 1 35 35 ALA N N 15 122.77 0.30 . 1 . . . C 53 ALA N . 25005 1 121 . 1 1 36 36 THR C C 13 176.52 0.30 . 1 . . . C 54 THR C . 25005 1 122 . 1 1 36 36 THR CA C 13 62.09 0.30 . 1 . . . C 54 THR CA . 25005 1 123 . 1 1 36 36 THR CB C 13 71.10 0.30 . 1 . . . C 54 THR CB . 25005 1 124 . 1 1 36 36 THR CG2 C 13 22.45 0.30 . 1 . . . C 54 THR CG2 . 25005 1 125 . 1 1 36 36 THR N N 15 110.06 0.30 . 1 . . . C 54 THR N . 25005 1 126 . 1 1 37 37 GLY C C 13 172.82 0.30 . 1 . . . C 55 GLY C . 25005 1 127 . 1 1 37 37 GLY CA C 13 45.92 0.30 . 1 . . . C 55 GLY CA . 25005 1 128 . 1 1 37 37 GLY N N 15 109.14 0.30 . 1 . . . C 55 GLY N . 25005 1 129 . 1 1 38 38 LYS C C 13 176.68 0.30 . 1 . . . C 56 LYS C . 25005 1 130 . 1 1 38 38 LYS CA C 13 56.90 0.30 . 1 . . . C 56 LYS CA . 25005 1 131 . 1 1 38 38 LYS CB C 13 33.70 0.30 . 1 . . . C 56 LYS CB . 25005 1 132 . 1 1 38 38 LYS N N 15 121.51 0.30 . 1 . . . C 56 LYS N . 25005 1 133 . 1 1 39 39 TRP C C 13 173.79 0.30 . 1 . . . C 57 TRP C . 25005 1 134 . 1 1 39 39 TRP CA C 13 56.62 0.30 . 1 . . . C 57 TRP CA . 25005 1 135 . 1 1 39 39 TRP CB C 13 34.08 0.30 . 1 . . . C 57 TRP CB . 25005 1 136 . 1 1 39 39 TRP CG C 13 111.66 0.30 . 1 . . . C 57 TRP CG . 25005 1 137 . 1 1 39 39 TRP N N 15 130.63 0.30 . 1 . . . C 57 TRP N . 25005 1 138 . 1 1 40 40 VAL C C 13 176.67 0.30 . 1 . . . C 58 VAL C . 25005 1 139 . 1 1 40 40 VAL CA C 13 60.88 0.30 . 1 . . . C 58 VAL CA . 25005 1 140 . 1 1 40 40 VAL CB C 13 33.28 0.30 . 1 . . . C 58 VAL CB . 25005 1 141 . 1 1 40 40 VAL CG1 C 13 23.67 0.30 . 2 . . . C 58 VAL CG1 . 25005 1 142 . 1 1 40 40 VAL CG2 C 13 20.62 0.30 . 2 . . . C 58 VAL CG2 . 25005 1 143 . 1 1 40 40 VAL N N 15 119.45 0.30 . 1 . . . C 58 VAL N . 25005 1 144 . 1 1 41 41 GLY C C 13 172.17 0.30 . 1 . . . C 59 GLY C . 25005 1 145 . 1 1 41 41 GLY CA C 13 45.84 0.30 . 1 . . . C 59 GLY CA . 25005 1 146 . 1 1 41 41 GLY N N 15 115.52 0.30 . 1 . . . C 59 GLY N . 25005 1 147 . 1 1 42 42 VAL C C 13 173.27 0.30 . 1 . . . C 60 VAL C . 25005 1 148 . 1 1 42 42 VAL CA C 13 60.62 0.30 . 1 . . . C 60 VAL CA . 25005 1 149 . 1 1 42 42 VAL CB C 13 35.06 0.30 . 1 . . . C 60 VAL CB . 25005 1 150 . 1 1 42 42 VAL CG1 C 13 22.56 0.30 . 2 . . . C 60 VAL CG1 . 25005 1 151 . 1 1 42 42 VAL CG2 C 13 21.69 0.30 . 2 . . . C 60 VAL CG2 . 25005 1 152 . 1 1 42 42 VAL N N 15 128.27 0.30 . 1 . . . C 60 VAL N . 25005 1 153 . 1 1 43 43 ILE C C 13 177.84 0.30 . 1 . . . C 61 ILE C . 25005 1 154 . 1 1 43 43 ILE CA C 13 60.40 0.30 . 1 . . . C 61 ILE CA . 25005 1 155 . 1 1 43 43 ILE CB C 13 38.97 0.30 . 1 . . . C 61 ILE CB . 25005 1 156 . 1 1 43 43 ILE CG1 C 13 28.38 0.30 . 1 . . . C 61 ILE CG1 . 25005 1 157 . 1 1 43 43 ILE CG2 C 13 17.96 0.30 . 1 . . . C 61 ILE CG2 . 25005 1 158 . 1 1 43 43 ILE CD1 C 13 14.97 0.30 . 1 . . . C 61 ILE CD1 . 25005 1 159 . 1 1 43 43 ILE N N 15 124.50 0.30 . 1 . . . C 61 ILE N . 25005 1 160 . 1 1 44 44 LEU C C 13 177.83 0.30 . 1 . . . C 62 LEU C . 25005 1 161 . 1 1 44 44 LEU CA C 13 55.55 0.30 . 1 . . . C 62 LEU CA . 25005 1 162 . 1 1 44 44 LEU CB C 13 41.68 0.30 . 1 . . . C 62 LEU CB . 25005 1 163 . 1 1 44 44 LEU CG C 13 26.89 0.30 . 1 . . . C 62 LEU CG . 25005 1 164 . 1 1 44 44 LEU N N 15 132.76 0.30 . 1 . . . C 62 LEU N . 25005 1 165 . 1 1 45 45 ASP C C 13 177.87 0.30 . 1 . . . C 63 ASP C . 25005 1 166 . 1 1 45 45 ASP CA C 13 57.19 0.30 . 1 . . . C 63 ASP CA . 25005 1 167 . 1 1 45 45 ASP CB C 13 39.99 0.30 . 1 . . . C 63 ASP CB . 25005 1 168 . 1 1 45 45 ASP CG C 13 179.73 0.30 . 1 . . . C 63 ASP CG . 25005 1 169 . 1 1 45 45 ASP N N 15 125.09 0.30 . 1 . . . C 63 ASP N . 25005 1 170 . 1 1 46 46 GLU C C 13 177.31 0.30 . 1 . . . C 64 GLU C . 25005 1 171 . 1 1 46 46 GLU CA C 13 54.57 0.30 . 1 . . . C 64 GLU CA . 25005 1 172 . 1 1 46 46 GLU CB C 13 32.54 0.30 . 1 . . . C 64 GLU CB . 25005 1 173 . 1 1 46 46 GLU CG C 13 37.24 0.30 . 1 . . . C 64 GLU CG . 25005 1 174 . 1 1 46 46 GLU N N 15 117.63 0.30 . 1 . . . C 64 GLU N . 25005 1 175 . 1 1 47 47 ALA C C 13 177.69 0.30 . 1 . . . C 65 ALA C . 25005 1 176 . 1 1 47 47 ALA CA C 13 50.81 0.30 . 1 . . . C 65 ALA CA . 25005 1 177 . 1 1 47 47 ALA CB C 13 15.82 0.30 . 1 . . . C 65 ALA CB . 25005 1 178 . 1 1 47 47 ALA N N 15 125.06 0.30 . 1 . . . C 65 ALA N . 25005 1 179 . 1 1 48 48 LYS C C 13 177.08 0.30 . 1 . . . C 66 LYS C . 25005 1 180 . 1 1 48 48 LYS CA C 13 53.68 0.30 . 1 . . . C 66 LYS CA . 25005 1 181 . 1 1 48 48 LYS CB C 13 33.64 0.30 . 1 . . . C 66 LYS CB . 25005 1 182 . 1 1 48 48 LYS CG C 13 25.19 0.30 . 1 . . . C 66 LYS CG . 25005 1 183 . 1 1 48 48 LYS N N 15 122.00 0.30 . 1 . . . C 66 LYS N . 25005 1 184 . 1 1 49 49 GLY C C 13 172.56 0.30 . 1 . . . C 67 GLY C . 25005 1 185 . 1 1 49 49 GLY CA C 13 44.34 0.30 . 1 . . . C 67 GLY CA . 25005 1 186 . 1 1 49 49 GLY N N 15 108.63 0.30 . 1 . . . C 67 GLY N . 25005 1 187 . 1 1 50 50 LYS C C 13 175.99 0.30 . 1 . . . C 68 LYS C . 25005 1 188 . 1 1 50 50 LYS CA C 13 56.21 0.30 . 1 . . . C 68 LYS CA . 25005 1 189 . 1 1 50 50 LYS CB C 13 37.40 0.30 . 1 . . . C 68 LYS CB . 25005 1 190 . 1 1 50 50 LYS CG C 13 24.81 0.30 . 1 . . . C 68 LYS CG . 25005 1 191 . 1 1 50 50 LYS N N 15 116.52 0.30 . 1 . . . C 68 LYS N . 25005 1 192 . 1 1 51 51 ASN C C 13 173.36 0.30 . 1 . . . C 69 ASN C . 25005 1 193 . 1 1 51 51 ASN CA C 13 53.55 0.30 . 1 . . . C 69 ASN CA . 25005 1 194 . 1 1 51 51 ASN CB C 13 40.50 0.30 . 1 . . . C 69 ASN CB . 25005 1 195 . 1 1 51 51 ASN CG C 13 178.50 0.30 . 1 . . . C 69 ASN CG . 25005 1 196 . 1 1 51 51 ASN N N 15 116.86 0.30 . 1 . . . C 69 ASN N . 25005 1 197 . 1 1 52 52 ASP C C 13 178.63 0.30 . 1 . . . C 70 ASP C . 25005 1 198 . 1 1 52 52 ASP CA C 13 53.06 0.30 . 1 . . . C 70 ASP CA . 25005 1 199 . 1 1 52 52 ASP CB C 13 40.71 0.30 . 1 . . . C 70 ASP CB . 25005 1 200 . 1 1 52 52 ASP CG C 13 182.48 0.30 . 1 . . . C 70 ASP CG . 25005 1 201 . 1 1 52 52 ASP N N 15 118.58 0.30 . 1 . . . C 70 ASP N . 25005 1 202 . 1 1 53 53 GLY C C 13 174.33 0.30 . 1 . . . C 71 GLY C . 25005 1 203 . 1 1 53 53 GLY CA C 13 43.49 0.30 . 1 . . . C 71 GLY CA . 25005 1 204 . 1 1 53 53 GLY N N 15 111.16 0.30 . 1 . . . C 71 GLY N . 25005 1 205 . 1 1 54 54 THR C C 13 174.53 0.30 . 1 . . . C 72 THR C . 25005 1 206 . 1 1 54 54 THR CA C 13 61.57 0.30 . 1 . . . C 72 THR CA . 25005 1 207 . 1 1 54 54 THR CB C 13 69.05 0.30 . 1 . . . C 72 THR CB . 25005 1 208 . 1 1 54 54 THR CG2 C 13 19.95 0.30 . 1 . . . C 72 THR CG2 . 25005 1 209 . 1 1 54 54 THR N N 15 118.62 0.30 . 1 . . . C 72 THR N . 25005 1 210 . 1 1 55 55 VAL C C 13 176.51 0.30 . 1 . . . C 73 VAL C . 25005 1 211 . 1 1 55 55 VAL CA C 13 61.59 0.30 . 1 . . . C 73 VAL CA . 25005 1 212 . 1 1 55 55 VAL CB C 13 36.55 0.30 . 1 . . . C 73 VAL CB . 25005 1 213 . 1 1 55 55 VAL CG1 C 13 22.28 0.30 . 2 . . . C 73 VAL CG1 . 25005 1 214 . 1 1 55 55 VAL CG2 C 13 21.61 0.30 . 2 . . . C 73 VAL CG2 . 25005 1 215 . 1 1 55 55 VAL N N 15 123.72 0.30 . 1 . . . C 73 VAL N . 25005 1 216 . 1 1 56 56 GLN C C 13 176.19 0.30 . 1 . . . C 74 GLN C . 25005 1 217 . 1 1 56 56 GLN CA C 13 56.64 0.30 . 1 . . . C 74 GLN CA . 25005 1 218 . 1 1 56 56 GLN CB C 13 26.55 0.30 . 1 . . . C 74 GLN CB . 25005 1 219 . 1 1 56 56 GLN CG C 13 33.36 0.30 . 1 . . . C 74 GLN CG . 25005 1 220 . 1 1 56 56 GLN N N 15 129.56 0.30 . 1 . . . C 74 GLN N . 25005 1 221 . 1 1 57 57 GLY C C 13 172.13 0.30 . 1 . . . C 75 GLY C . 25005 1 222 . 1 1 57 57 GLY CA C 13 45.83 0.30 . 1 . . . C 75 GLY CA . 25005 1 223 . 1 1 57 57 GLY N N 15 103.18 0.30 . 1 . . . C 75 GLY N . 25005 1 224 . 1 1 58 58 ARG CA C 13 53.94 0.30 . 1 . . . C 76 ARG CA . 25005 1 225 . 1 1 58 58 ARG CB C 13 30.75 0.30 . 1 . . . C 76 ARG CB . 25005 1 226 . 1 1 58 58 ARG CG C 13 28.56 0.30 . 1 . . . C 76 ARG CG . 25005 1 227 . 1 1 58 58 ARG N N 15 122.15 0.30 . 1 . . . C 76 ARG N . 25005 1 228 . 1 1 59 59 LYS C C 13 176.10 0.30 . 1 . . . C 77 LYS C . 25005 1 229 . 1 1 59 59 LYS CA C 13 56.55 0.30 . 1 . . . C 77 LYS CA . 25005 1 230 . 1 1 59 59 LYS CB C 13 32.66 0.30 . 1 . . . C 77 LYS CB . 25005 1 231 . 1 1 59 59 LYS CG C 13 24.05 0.30 . 1 . . . C 77 LYS CG . 25005 1 232 . 1 1 59 59 LYS N N 15 129.01 0.30 . 1 . . . C 77 LYS N . 25005 1 233 . 1 1 60 60 TYR C C 13 175.07 0.30 . 1 . . . C 78 TYR C . 25005 1 234 . 1 1 60 60 TYR CA C 13 60.62 0.30 . 1 . . . C 78 TYR CA . 25005 1 235 . 1 1 60 60 TYR N N 15 128.66 0.30 . 1 . . . C 78 TYR N . 25005 1 236 . 1 1 61 61 PHE C C 13 172.27 0.30 . 1 . . . C 79 PHE C . 25005 1 237 . 1 1 61 61 PHE CA C 13 56.02 0.30 . 1 . . . C 79 PHE CA . 25005 1 238 . 1 1 61 61 PHE CB C 13 38.34 0.30 . 1 . . . C 79 PHE CB . 25005 1 239 . 1 1 61 61 PHE N N 15 114.56 0.30 . 1 . . . C 79 PHE N . 25005 1 240 . 1 1 62 62 THR C C 13 172.78 0.30 . 1 . . . C 80 THR C . 25005 1 241 . 1 1 62 62 THR CA C 13 62.75 0.30 . 1 . . . C 80 THR CA . 25005 1 242 . 1 1 62 62 THR CB C 13 71.39 0.30 . 1 . . . C 80 THR CB . 25005 1 243 . 1 1 62 62 THR CG2 C 13 21.71 0.30 . 1 . . . C 80 THR CG2 . 25005 1 244 . 1 1 62 62 THR N N 15 115.51 0.30 . 1 . . . C 80 THR N . 25005 1 245 . 1 1 63 63 CYS C C 13 172.51 0.30 . 1 . . . C 81 CYS C . 25005 1 246 . 1 1 63 63 CYS CA C 13 56.12 0.30 . 1 . . . C 81 CYS CA . 25005 1 247 . 1 1 63 63 CYS CB C 13 32.46 0.30 . 1 . . . C 81 CYS CB . 25005 1 248 . 1 1 63 63 CYS N N 15 120.50 0.30 . 1 . . . C 81 CYS N . 25005 1 249 . 1 1 64 64 ASP C C 13 176.89 0.30 . 1 . . . C 82 ASP C . 25005 1 250 . 1 1 64 64 ASP CA C 13 54.43 0.30 . 1 . . . C 82 ASP CA . 25005 1 251 . 1 1 64 64 ASP CB C 13 41.13 0.30 . 1 . . . C 82 ASP CB . 25005 1 252 . 1 1 64 64 ASP N N 15 118.55 0.30 . 1 . . . C 82 ASP N . 25005 1 253 . 1 1 65 65 GLU C C 13 177.86 0.30 . 1 . . . C 83 GLU C . 25005 1 254 . 1 1 65 65 GLU CA C 13 57.96 0.30 . 1 . . . C 83 GLU CA . 25005 1 255 . 1 1 65 65 GLU CB C 13 30.32 0.30 . 1 . . . C 83 GLU CB . 25005 1 256 . 1 1 65 65 GLU N N 15 121.40 0.30 . 1 . . . C 83 GLU N . 25005 1 257 . 1 1 66 66 GLY C C 13 174.28 0.30 . 1 . . . C 84 GLY C . 25005 1 258 . 1 1 66 66 GLY CA C 13 45.43 0.30 . 1 . . . C 84 GLY CA . 25005 1 259 . 1 1 66 66 GLY N N 15 112.46 0.30 . 1 . . . C 84 GLY N . 25005 1 260 . 1 1 67 67 HIS C C 13 173.85 0.30 . 1 . . . C 85 HIS C . 25005 1 261 . 1 1 67 67 HIS CA C 13 56.29 0.30 . 1 . . . C 85 HIS CA . 25005 1 262 . 1 1 67 67 HIS CB C 13 29.42 0.30 . 1 . . . C 85 HIS CB . 25005 1 263 . 1 1 67 67 HIS CG C 13 132.61 0.30 . 1 . . . C 85 HIS CG . 25005 1 264 . 1 1 67 67 HIS N N 15 113.34 0.30 . 1 . . . C 85 HIS N . 25005 1 265 . 1 1 68 68 GLY C C 13 174.55 0.30 . 1 . . . C 86 GLY C . 25005 1 266 . 1 1 68 68 GLY CA C 13 45.83 0.30 . 1 . . . C 86 GLY CA . 25005 1 267 . 1 1 68 68 GLY N N 15 112.98 0.30 . 1 . . . C 86 GLY N . 25005 1 268 . 1 1 69 69 ILE C C 13 172.66 0.30 . 1 . . . C 87 ILE C . 25005 1 269 . 1 1 69 69 ILE CA C 13 60.38 0.30 . 1 . . . C 87 ILE CA . 25005 1 270 . 1 1 69 69 ILE CB C 13 43.93 0.30 . 1 . . . C 87 ILE CB . 25005 1 271 . 1 1 69 69 ILE CD1 C 13 15.04 0.30 . 1 . . . C 87 ILE CD1 . 25005 1 272 . 1 1 69 69 ILE N N 15 118.35 0.30 . 1 . . . C 87 ILE N . 25005 1 273 . 1 1 70 70 PHE C C 13 175.82 0.30 . 1 . . . C 88 PHE C . 25005 1 274 . 1 1 70 70 PHE CA C 13 57.83 0.30 . 1 . . . C 88 PHE CA . 25005 1 275 . 1 1 70 70 PHE CB C 13 42.23 0.30 . 1 . . . C 88 PHE CB . 25005 1 276 . 1 1 70 70 PHE N N 15 122.16 0.30 . 1 . . . C 88 PHE N . 25005 1 277 . 1 1 71 71 VAL C C 13 175.69 0.30 . 1 . . . C 89 VAL C . 25005 1 278 . 1 1 71 71 VAL CA C 13 58.74 0.30 . 1 . . . C 89 VAL CA . 25005 1 279 . 1 1 71 71 VAL CB C 13 37.01 0.30 . 1 . . . C 89 VAL CB . 25005 1 280 . 1 1 71 71 VAL CG1 C 13 23.66 0.30 . 2 . . . C 89 VAL CG1 . 25005 1 281 . 1 1 71 71 VAL CG2 C 13 18.79 0.30 . 2 . . . C 89 VAL CG2 . 25005 1 282 . 1 1 71 71 VAL N N 15 114.48 0.30 . 1 . . . C 89 VAL N . 25005 1 283 . 1 1 72 72 ARG C C 13 178.90 0.30 . 1 . . . C 90 ARG C . 25005 1 284 . 1 1 72 72 ARG CA C 13 53.46 0.30 . 1 . . . C 90 ARG CA . 25005 1 285 . 1 1 72 72 ARG CB C 13 31.30 0.30 . 1 . . . C 90 ARG CB . 25005 1 286 . 1 1 72 72 ARG CG C 13 25.56 0.30 . 1 . . . C 90 ARG CG . 25005 1 287 . 1 1 72 72 ARG CD C 13 42.73 0.30 . 1 . . . C 90 ARG CD . 25005 1 288 . 1 1 72 72 ARG N N 15 117.79 0.30 . 1 . . . C 90 ARG N . 25005 1 289 . 1 1 73 73 GLN C C 13 176.92 0.30 . 1 . . . C 91 GLN C . 25005 1 290 . 1 1 73 73 GLN CA C 13 59.73 0.30 . 1 . . . C 91 GLN CA . 25005 1 291 . 1 1 73 73 GLN CB C 13 27.52 0.30 . 1 . . . C 91 GLN CB . 25005 1 292 . 1 1 73 73 GLN CG C 13 34.57 0.30 . 1 . . . C 91 GLN CG . 25005 1 293 . 1 1 73 73 GLN N N 15 122.26 0.30 . 1 . . . C 91 GLN N . 25005 1 294 . 1 1 74 74 SER C C 13 175.83 0.30 . 1 . . . C 92 SER C . 25005 1 295 . 1 1 74 74 SER CA C 13 59.27 0.30 . 1 . . . C 92 SER CA . 25005 1 296 . 1 1 74 74 SER CB C 13 62.90 0.30 . 1 . . . C 92 SER CB . 25005 1 297 . 1 1 74 74 SER N N 15 108.69 0.30 . 1 . . . C 92 SER N . 25005 1 298 . 1 1 75 75 GLN C C 13 175.93 0.30 . 1 . . . C 93 GLN C . 25005 1 299 . 1 1 75 75 GLN CA C 13 56.57 0.30 . 1 . . . C 93 GLN CA . 25005 1 300 . 1 1 75 75 GLN CB C 13 32.21 0.30 . 1 . . . C 93 GLN CB . 25005 1 301 . 1 1 75 75 GLN CG C 13 36.71 0.30 . 1 . . . C 93 GLN CG . 25005 1 302 . 1 1 75 75 GLN N N 15 117.88 0.30 . 1 . . . C 93 GLN N . 25005 1 303 . 1 1 76 76 ILE C C 13 173.77 0.30 . 1 . . . C 94 ILE C . 25005 1 304 . 1 1 76 76 ILE CA C 13 58.17 0.30 . 1 . . . C 94 ILE CA . 25005 1 305 . 1 1 76 76 ILE CB C 13 43.80 0.30 . 1 . . . C 94 ILE CB . 25005 1 306 . 1 1 76 76 ILE CG1 C 13 24.69 0.30 . 1 . . . C 94 ILE CG1 . 25005 1 307 . 1 1 76 76 ILE CG2 C 13 20.12 0.30 . 1 . . . C 94 ILE CG2 . 25005 1 308 . 1 1 76 76 ILE CD1 C 13 15.59 0.30 . 1 . . . C 94 ILE CD1 . 25005 1 309 . 1 1 76 76 ILE N N 15 112.68 0.30 . 1 . . . C 94 ILE N . 25005 1 310 . 1 1 77 77 GLN CB C 13 33.75 0.30 . 1 . . . C 95 GLN CB . 25005 1 311 . 1 1 77 77 GLN CG C 13 36.74 0.30 . 1 . . . C 95 GLN CG . 25005 1 312 . 1 1 77 77 GLN N N 15 119.26 0.30 . 1 . . . C 95 GLN N . 25005 1 stop_ save_