################################### # 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 28098 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 28098 1 2 '3D CBCA(CO)NH' . . . 28098 1 3 '3D HNCO' . . . 28098 1 4 '3D HNCACB' . . . 28098 1 5 '3D HCACO' . . . 28098 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 GLY CA C 13 45.109 0.000 . 1 . . . . . 1 G CA . 28098 1 2 . 1 . 1 1 1 GLY N N 15 109.791 0.178 . 1 . . . . . 1 G N . 28098 1 3 . 1 . 1 3 3 LEU H H 1 8.485 0.000 . 1 . . . . . 3 L HN . 28098 1 4 . 1 . 1 3 3 LEU CA C 13 55.272 0.000 . 1 . . . . . 3 L CA . 28098 1 5 . 1 . 1 3 3 LEU CB C 13 42.312 0.000 . 1 . . . . . 3 L CB . 28098 1 6 . 1 . 1 3 3 LEU N N 15 122.234 0.000 . 1 . . . . . 3 L N . 28098 1 7 . 1 . 1 4 4 GLY H H 1 8.374 0.019 . 1 . . . . . 4 G HN . 28098 1 8 . 1 . 1 4 4 GLY CA C 13 45.077 0.000 . 1 . . . . . 4 G CA . 28098 1 9 . 1 . 1 4 4 GLY N N 15 109.793 0.175 . 1 . . . . . 4 G N . 28098 1 10 . 1 . 1 5 5 SER H H 1 8.116 0.017 . 1 . . . . . 5 S HN . 28098 1 11 . 1 . 1 5 5 SER CA C 13 56.415 0.000 . 1 . . . . . 5 S CA . 28098 1 12 . 1 . 1 5 5 SER CB C 13 63.301 0.000 . 1 . . . . . 5 S CB . 28098 1 13 . 1 . 1 5 5 SER N N 15 117.017 0.109 . 1 . . . . . 5 S N . 28098 1 14 . 1 . 1 7 7 VAL H H 1 8.199 0.025 . 1 . . . . . 7 V HN . 28098 1 15 . 1 . 1 7 7 VAL CA C 13 62.274 0.000 . 1 . . . . . 7 V CA . 28098 1 16 . 1 . 1 7 7 VAL CB C 13 32.682 0.000 . 1 . . . . . 7 V CB . 28098 1 17 . 1 . 1 7 7 VAL N N 15 121.206 0.186 . 1 . . . . . 7 V N . 28098 1 18 . 1 . 1 8 8 VAL H H 1 8.197 0.010 . 1 . . . . . 8 V HN . 28098 1 19 . 1 . 1 8 8 VAL CA C 13 61.869 0.000 . 1 . . . . . 8 V CA . 28098 1 20 . 1 . 1 8 8 VAL CB C 13 32.985 0.000 . 1 . . . . . 8 V CB . 28098 1 21 . 1 . 1 8 8 VAL N N 15 124.574 0.033 . 1 . . . . . 8 V N . 28098 1 22 . 1 . 1 9 9 ASN H H 1 8.479 0.009 . 1 . . . . . 9 N HN . 28098 1 23 . 1 . 1 9 9 ASN CA C 13 53.049 0.000 . 1 . . . . . 9 N CA . 28098 1 24 . 1 . 1 9 9 ASN CB C 13 39.065 0.000 . 1 . . . . . 9 N CB . 28098 1 25 . 1 . 1 9 9 ASN N N 15 123.170 0.158 . 1 . . . . . 9 N N . 28098 1 26 . 1 . 1 10 10 LYS H H 1 8.339 0.016 . 1 . . . . . 10 K HN . 28098 1 27 . 1 . 1 10 10 LYS CA C 13 56.510 0.000 . 1 . . . . . 10 K CA . 28098 1 28 . 1 . 1 10 10 LYS CB C 13 32.830 0.000 . 1 . . . . . 10 K CB . 28098 1 29 . 1 . 1 10 10 LYS N N 15 122.656 0.120 . 1 . . . . . 10 K N . 28098 1 30 . 1 . 1 11 11 ASP H H 1 8.235 0.032 . 1 . . . . . 11 D HN . 28098 1 31 . 1 . 1 11 11 ASP CA C 13 54.619 0.000 . 1 . . . . . 11 D CA . 28098 1 32 . 1 . 1 11 11 ASP CB C 13 40.911 0.000 . 1 . . . . . 11 D CB . 28098 1 33 . 1 . 1 11 11 ASP N N 15 120.855 0.228 . 1 . . . . . 11 D N . 28098 1 34 . 1 . 1 12 12 PHE H H 1 7.959 0.017 . 1 . . . . . 12 F HN . 28098 1 35 . 1 . 1 12 12 PHE CA C 13 57.688 0.000 . 1 . . . . . 12 F CA . 28098 1 36 . 1 . 1 12 12 PHE CB C 13 39.441 0.000 . 1 . . . . . 12 F CB . 28098 1 37 . 1 . 1 12 12 PHE N N 15 119.457 0.288 . 1 . . . . . 12 F N . 28098 1 38 . 1 . 1 13 13 GLU H H 1 8.068 0.000 . 1 . . . . . 13 E HN . 28098 1 39 . 1 . 1 13 13 GLU CA C 13 56.365 0.000 . 1 . . . . . 13 E CA . 28098 1 40 . 1 . 1 13 13 GLU CB C 13 30.560 0.000 . 1 . . . . . 13 E CB . 28098 1 41 . 1 . 1 13 13 GLU N N 15 121.512 0.000 . 1 . . . . . 13 E N . 28098 1 42 . 1 . 1 16 16 LEU H H 1 8.493 0.021 . 1 . . . . . 16 L HN . 28098 1 43 . 1 . 1 16 16 LEU CA C 13 55.244 0.000 . 1 . . . . . 16 L CA . 28098 1 44 . 1 . 1 16 16 LEU CB C 13 42.100 0.000 . 1 . . . . . 16 L CB . 28098 1 45 . 1 . 1 16 16 LEU N N 15 122.337 0.204 . 1 . . . . . 16 L N . 28098 1 46 . 1 . 1 17 17 LEU H H 1 8.085 0.007 . 1 . . . . . 17 L HN . 28098 1 47 . 1 . 1 17 17 LEU CA C 13 54.896 0.000 . 1 . . . . . 17 L CA . 28098 1 48 . 1 . 1 17 17 LEU CB C 13 42.398 0.000 . 1 . . . . . 17 L CB . 28098 1 49 . 1 . 1 17 17 LEU N N 15 122.570 0.126 . 1 . . . . . 17 L N . 28098 1 50 . 1 . 1 18 18 ALA H H 1 8.220 0.029 . 1 . . . . . 18 A HN . 28098 1 51 . 1 . 1 18 18 ALA CA C 13 52.288 0.000 . 1 . . . . . 18 A CA . 28098 1 52 . 1 . 1 18 18 ALA CB C 13 19.364 0.000 . 1 . . . . . 18 A CB . 28098 1 53 . 1 . 1 18 18 ALA N N 15 124.606 0.199 . 1 . . . . . 18 A N . 28098 1 54 . 1 . 1 21 21 LEU H H 1 8.261 0.011 . 1 . . . . . 21 L HN . 28098 1 55 . 1 . 1 21 21 LEU CA C 13 55.247 0.000 . 1 . . . . . 21 L CA . 28098 1 56 . 1 . 1 21 21 LEU CB C 13 42.358 0.000 . 1 . . . . . 21 L CB . 28098 1 57 . 1 . 1 21 21 LEU N N 15 122.323 0.105 . 1 . . . . . 21 L N . 28098 1 58 . 1 . 1 22 22 LYS H H 1 8.285 0.026 . 1 . . . . . 22 K HN . 28098 1 59 . 1 . 1 22 22 LYS CA C 13 56.293 0.000 . 1 . . . . . 22 K CA . 28098 1 60 . 1 . 1 22 22 LYS CB C 13 33.098 0.000 . 1 . . . . . 22 K CB . 28098 1 61 . 1 . 1 22 22 LYS N N 15 122.283 0.135 . 1 . . . . . 22 K N . 28098 1 62 . 1 . 1 23 23 THR H H 1 8.041 0.002 . 1 . . . . . 23 T HN . 28098 1 63 . 1 . 1 23 23 THR CA C 13 61.608 0.000 . 1 . . . . . 23 T CA . 28098 1 64 . 1 . 1 23 23 THR CB C 13 69.762 0.000 . 1 . . . . . 23 T CB . 28098 1 65 . 1 . 1 23 23 THR N N 15 115.148 0.025 . 1 . . . . . 23 T N . 28098 1 66 . 1 . 1 24 24 LEU H H 1 8.214 0.014 . 1 . . . . . 24 L HN . 28098 1 67 . 1 . 1 24 24 LEU CA C 13 55.192 0.000 . 1 . . . . . 24 L CA . 28098 1 68 . 1 . 1 24 24 LEU CB C 13 42.390 0.000 . 1 . . . . . 24 L CB . 28098 1 69 . 1 . 1 24 24 LEU N N 15 123.839 0.133 . 1 . . . . . 24 L N . 28098 1 70 . 1 . 1 25 25 ASN H H 1 8.493 0.000 . 1 . . . . . 25 N HN . 28098 1 71 . 1 . 1 25 25 ASN CA C 13 53.297 0.000 . 1 . . . . . 25 N CA . 28098 1 72 . 1 . 1 25 25 ASN CB C 13 38.835 0.000 . 1 . . . . . 25 N CB . 28098 1 73 . 1 . 1 25 25 ASN N N 15 119.587 0.000 . 1 . . . . . 25 N N . 28098 1 74 . 1 . 1 26 26 ASN H H 1 8.403 0.000 . 1 . . . . . 26 N HN . 28098 1 75 . 1 . 1 26 26 ASN CA C 13 53.346 0.000 . 1 . . . . . 26 N CA . 28098 1 76 . 1 . 1 26 26 ASN CB C 13 38.629 0.000 . 1 . . . . . 26 N CB . 28098 1 77 . 1 . 1 26 26 ASN N N 15 119.132 0.000 . 1 . . . . . 26 N N . 28098 1 78 . 1 . 1 27 27 GLY H H 1 8.312 0.002 . 1 . . . . . 27 G HN . 28098 1 79 . 1 . 1 27 27 GLY CA C 13 45.360 0.000 . 1 . . . . . 27 G CA . 28098 1 80 . 1 . 1 27 27 GLY N N 15 108.375 0.023 . 1 . . . . . 27 G N . 28098 1 81 . 1 . 1 28 28 ARG H H 1 7.971 0.016 . 1 . . . . . 28 R HN . 28098 1 82 . 1 . 1 28 28 ARG CA C 13 53.862 0.000 . 1 . . . . . 28 R CA . 28098 1 83 . 1 . 1 28 28 ARG CB C 13 30.325 0.000 . 1 . . . . . 28 R CB . 28098 1 84 . 1 . 1 28 28 ARG N N 15 121.542 0.237 . 1 . . . . . 28 R N . 28098 1 85 . 1 . 1 30 30 SER H H 1 8.257 0.022 . 1 . . . . . 30 S HN . 28098 1 86 . 1 . 1 30 30 SER CA C 13 58.224 0.000 . 1 . . . . . 30 S CA . 28098 1 87 . 1 . 1 30 30 SER CB C 13 63.980 0.000 . 1 . . . . . 30 S CB . 28098 1 88 . 1 . 1 30 30 SER N N 15 116.560 0.127 . 1 . . . . . 30 S N . 28098 1 89 . 1 . 1 31 31 PHE H H 1 7.971 0.016 . 1 . . . . . 31 F HN . 28098 1 90 . 1 . 1 31 31 PHE CA C 13 57.418 0.000 . 1 . . . . . 31 F CA . 28098 1 91 . 1 . 1 31 31 PHE CB C 13 39.820 0.000 . 1 . . . . . 31 F CB . 28098 1 92 . 1 . 1 31 31 PHE N N 15 121.564 0.212 . 1 . . . . . 31 F N . 28098 1 93 . 1 . 1 32 32 PHE H H 1 8.070 0.018 . 1 . . . . . 32 F HN . 28098 1 94 . 1 . 1 32 32 PHE CA C 13 57.622 0.000 . 1 . . . . . 32 F CA . 28098 1 95 . 1 . 1 32 32 PHE CB C 13 39.898 0.000 . 1 . . . . . 32 F CB . 28098 1 96 . 1 . 1 32 32 PHE N N 15 121.703 0.042 . 1 . . . . . 32 F N . 28098 1 97 . 1 . 1 33 33 ILE H H 1 7.926 0.006 . 1 . . . . . 33 I HN . 28098 1 98 . 1 . 1 33 33 ILE CA C 13 60.438 0.000 . 1 . . . . . 33 I CA . 28098 1 99 . 1 . 1 33 33 ILE CB C 13 38.813 0.000 . 1 . . . . . 33 I CB . 28098 1 100 . 1 . 1 33 33 ILE N N 15 124.063 0.027 . 1 . . . . . 33 I N . 28098 1 101 . 1 . 1 34 34 LYS H H 1 8.265 0.006 . 1 . . . . . 34 K HN . 28098 1 102 . 1 . 1 34 34 LYS CA C 13 54.239 0.000 . 1 . . . . . 34 K CA . 28098 1 103 . 1 . 1 34 34 LYS CB C 13 32.533 0.000 . 1 . . . . . 34 K CB . 28098 1 104 . 1 . 1 34 34 LYS N N 15 127.546 0.058 . 1 . . . . . 34 K N . 28098 1 105 . 1 . 1 36 36 LYS H H 1 8.367 0.014 . 1 . . . . . 36 K HN . 28098 1 106 . 1 . 1 36 36 LYS CA C 13 56.313 0.000 . 1 . . . . . 36 K CA . 28098 1 107 . 1 . 1 36 36 LYS CB C 13 33.127 0.000 . 1 . . . . . 36 K CB . 28098 1 108 . 1 . 1 36 36 LYS N N 15 121.670 0.155 . 1 . . . . . 36 K N . 28098 1 109 . 1 . 1 37 37 ASN H H 1 8.422 0.011 . 1 . . . . . 37 N HN . 28098 1 110 . 1 . 1 37 37 ASN CA C 13 53.241 0.000 . 1 . . . . . 37 N CA . 28098 1 111 . 1 . 1 37 37 ASN CB C 13 39.044 0.000 . 1 . . . . . 37 N CB . 28098 1 112 . 1 . 1 37 37 ASN N N 15 119.950 0.069 . 1 . . . . . 37 N N . 28098 1 113 . 1 . 1 38 38 VAL H H 1 8.097 0.021 . 1 . . . . . 38 V HN . 28098 1 114 . 1 . 1 38 38 VAL CA C 13 61.968 0.000 . 1 . . . . . 38 V CA . 28098 1 115 . 1 . 1 38 38 VAL CB C 13 32.791 0.000 . 1 . . . . . 38 V CB . 28098 1 116 . 1 . 1 38 38 VAL N N 15 120.201 0.216 . 1 . . . . . 38 V N . 28098 1 117 . 1 . 1 39 39 GLU H H 1 8.402 0.008 . 1 . . . . . 39 E HN . 28098 1 118 . 1 . 1 39 39 GLU CA C 13 54.188 0.000 . 1 . . . . . 39 E CA . 28098 1 119 . 1 . 1 39 39 GLU CB C 13 29.757 0.000 . 1 . . . . . 39 E CB . 28098 1 120 . 1 . 1 39 39 GLU N N 15 126.403 0.018 . 1 . . . . . 39 E N . 28098 1 121 . 1 . 1 43 43 GLN H H 1 8.511 0.000 . 1 . . . . . 43 Q HN . 28098 1 122 . 1 . 1 43 43 GLN CA C 13 55.596 0.000 . 1 . . . . . 43 Q CA . 28098 1 123 . 1 . 1 43 43 GLN CB C 13 29.350 0.000 . 1 . . . . . 43 Q CB . 28098 1 124 . 1 . 1 43 43 GLN N N 15 120.844 0.000 . 1 . . . . . 43 Q N . 28098 1 125 . 1 . 1 44 44 LEU H H 1 8.261 0.016 . 1 . . . . . 44 L HN . 28098 1 126 . 1 . 1 44 44 LEU CA C 13 55.261 0.000 . 1 . . . . . 44 L CA . 28098 1 127 . 1 . 1 44 44 LEU CB C 13 42.364 0.000 . 1 . . . . . 44 L CB . 28098 1 128 . 1 . 1 44 44 LEU N N 15 123.734 0.045 . 1 . . . . . 44 L N . 28098 1 129 . 1 . 1 45 45 GLY H H 1 8.397 0.004 . 1 . . . . . 45 G HN . 28098 1 130 . 1 . 1 45 45 GLY CA C 13 45.373 0.000 . 1 . . . . . 45 G CA . 28098 1 131 . 1 . 1 45 45 GLY N N 15 109.560 0.025 . 1 . . . . . 45 G N . 28098 1 132 . 1 . 1 48 48 LEU H H 1 8.406 0.006 . 1 . . . . . 48 L HN . 28098 1 133 . 1 . 1 48 48 LEU CA C 13 55.369 0.000 . 1 . . . . . 48 L CA . 28098 1 134 . 1 . 1 48 48 LEU CB C 13 42.218 0.000 . 1 . . . . . 48 L CB . 28098 1 135 . 1 . 1 48 48 LEU N N 15 124.313 0.034 . 1 . . . . . 48 L N . 28098 1 136 . 1 . 1 49 49 SER H H 1 8.240 0.003 . 1 . . . . . 49 S HN . 28098 1 137 . 1 . 1 49 49 SER CA C 13 58.473 0.000 . 1 . . . . . 49 S CA . 28098 1 138 . 1 . 1 49 49 SER CB C 13 63.691 0.000 . 1 . . . . . 49 S CB . 28098 1 139 . 1 . 1 49 49 SER N N 15 115.949 0.083 . 1 . . . . . 49 S N . 28098 1 140 . 1 . 1 50 50 SER H H 1 8.269 0.029 . 1 . . . . . 50 S HN . 28098 1 141 . 1 . 1 50 50 SER CA C 13 58.359 0.000 . 1 . . . . . 50 S CA . 28098 1 142 . 1 . 1 50 50 SER CB C 13 63.706 0.000 . 1 . . . . . 50 S CB . 28098 1 143 . 1 . 1 50 50 SER N N 15 117.793 0.041 . 1 . . . . . 50 S N . 28098 1 144 . 1 . 1 51 51 ILE H H 1 7.962 0.000 . 1 . . . . . 51 I HN . 28098 1 145 . 1 . 1 51 51 ILE CA C 13 61.044 0.000 . 1 . . . . . 51 I CA . 28098 1 146 . 1 . 1 51 51 ILE CB C 13 38.752 0.000 . 1 . . . . . 51 I CB . 28098 1 147 . 1 . 1 51 51 ILE N N 15 121.811 0.021 . 1 . . . . . 51 I N . 28098 1 148 . 1 . 1 52 52 ALA H H 1 8.233 0.005 . 1 . . . . . 52 A HN . 28098 1 149 . 1 . 1 52 52 ALA CA C 13 52.309 0.000 . 1 . . . . . 52 A CA . 28098 1 150 . 1 . 1 52 52 ALA CB C 13 19.317 0.000 . 1 . . . . . 52 A CB . 28098 1 151 . 1 . 1 52 52 ALA N N 15 128.126 0.006 . 1 . . . . . 52 A N . 28098 1 152 . 1 . 1 53 53 VAL H H 1 8.043 0.006 . 1 . . . . . 53 V HN . 28098 1 153 . 1 . 1 53 53 VAL CA C 13 62.070 0.000 . 1 . . . . . 53 V CA . 28098 1 154 . 1 . 1 53 53 VAL CB C 13 32.849 0.000 . 1 . . . . . 53 V CB . 28098 1 155 . 1 . 1 53 53 VAL N N 15 119.501 0.040 . 1 . . . . . 53 V N . 28098 1 156 . 1 . 1 54 54 THR H H 1 7.952 0.000 . 1 . . . . . 54 T HN . 28098 1 157 . 1 . 1 54 54 THR CA C 13 58.520 0.000 . 1 . . . . . 54 T CA . 28098 1 158 . 1 . 1 54 54 THR CB C 13 70.538 0.000 . 1 . . . . . 54 T CB . 28098 1 159 . 1 . 1 54 54 THR N N 15 118.023 0.044 . 1 . . . . . 54 T N . 28098 1 160 . 1 . 1 56 56 GLN H H 1 8.429 0.001 . 1 . . . . . 56 Q HN . 28098 1 161 . 1 . 1 56 56 GLN CA C 13 55.585 0.000 . 1 . . . . . 56 Q CA . 28098 1 162 . 1 . 1 56 56 GLN CB C 13 29.764 0.000 . 1 . . . . . 56 Q CB . 28098 1 163 . 1 . 1 56 56 GLN N N 15 120.910 0.012 . 1 . . . . . 56 Q N . 28098 1 164 . 1 . 1 57 57 LYS H H 1 8.370 0.003 . 1 . . . . . 57 K HN . 28098 1 165 . 1 . 1 57 57 LYS CA C 13 54.158 0.000 . 1 . . . . . 57 K CA . 28098 1 166 . 1 . 1 57 57 LYS CB C 13 32.515 0.000 . 1 . . . . . 57 K CB . 28098 1 167 . 1 . 1 57 57 LYS N N 15 124.254 0.069 . 1 . . . . . 57 K N . 28098 1 168 . 1 . 1 61 61 LYS H H 1 8.180 0.001 . 1 . . . . . 61 K HN . 28098 1 169 . 1 . 1 61 61 LYS CA C 13 56.233 0.000 . 1 . . . . . 61 K CA . 28098 1 170 . 1 . 1 61 61 LYS CB C 13 33.139 0.000 . 1 . . . . . 61 K CB . 28098 1 171 . 1 . 1 61 61 LYS N N 15 120.366 0.000 . 1 . . . . . 61 K N . 28098 1 172 . 1 . 1 62 62 PHE H H 1 8.188 0.023 . 1 . . . . . 62 F HN . 28098 1 173 . 1 . 1 62 62 PHE CA C 13 57.463 0.000 . 1 . . . . . 62 F CA . 28098 1 174 . 1 . 1 62 62 PHE CB C 13 39.677 0.000 . 1 . . . . . 62 F CB . 28098 1 175 . 1 . 1 62 62 PHE N N 15 121.151 0.249 . 1 . . . . . 62 F N . 28098 1 176 . 1 . 1 63 63 THR H H 1 8.093 0.020 . 1 . . . . . 63 T HN . 28098 1 177 . 1 . 1 63 63 THR CA C 13 61.519 0.000 . 1 . . . . . 63 T CA . 28098 1 178 . 1 . 1 63 63 THR CB C 13 69.904 0.000 . 1 . . . . . 63 T CB . 28098 1 179 . 1 . 1 63 63 THR N N 15 116.185 0.048 . 1 . . . . . 63 T N . 28098 1 180 . 1 . 1 64 64 THR H H 1 8.166 0.001 . 1 . . . . . 64 T HN . 28098 1 181 . 1 . 1 64 64 THR CA C 13 61.751 0.000 . 1 . . . . . 64 T CA . 28098 1 182 . 1 . 1 64 64 THR CB C 13 69.751 0.000 . 1 . . . . . 64 T CB . 28098 1 183 . 1 . 1 64 64 THR N N 15 116.762 0.000 . 1 . . . . . 64 T N . 28098 1 184 . 1 . 1 67 67 SER H H 1 8.362 0.000 . 1 . . . . . 67 S HN . 28098 1 185 . 1 . 1 67 67 SER CA C 13 58.244 0.000 . 1 . . . . . 67 S CA . 28098 1 186 . 1 . 1 67 67 SER CB C 13 63.741 0.000 . 1 . . . . . 67 S CB . 28098 1 187 . 1 . 1 67 67 SER N N 15 117.982 0.000 . 1 . . . . . 67 S N . 28098 1 188 . 1 . 1 68 68 ILE H H 1 8.083 0.004 . 1 . . . . . 68 I HN . 28098 1 189 . 1 . 1 68 68 ILE CA C 13 61.322 0.000 . 1 . . . . . 68 I CA . 28098 1 190 . 1 . 1 68 68 ILE CB C 13 38.706 0.000 . 1 . . . . . 68 I CB . 28098 1 191 . 1 . 1 68 68 ILE N N 15 122.494 0.022 . 1 . . . . . 68 I N . 28098 1 192 . 1 . 1 69 69 LYS H H 1 8.287 0.001 . 1 . . . . . 69 K HN . 28098 1 193 . 1 . 1 69 69 LYS CA C 13 56.283 0.000 . 1 . . . . . 69 K CA . 28098 1 194 . 1 . 1 69 69 LYS CB C 13 33.075 0.000 . 1 . . . . . 69 K CB . 28098 1 195 . 1 . 1 69 69 LYS N N 15 125.223 0.065 . 1 . . . . . 69 K N . 28098 1 196 . 1 . 1 71 71 ASP H H 1 8.324 0.006 . 1 . . . . . 71 D HN . 28098 1 197 . 1 . 1 71 71 ASP CA C 13 54.477 0.000 . 1 . . . . . 71 D CA . 28098 1 198 . 1 . 1 71 71 ASP CB C 13 41.092 0.000 . 1 . . . . . 71 D CB . 28098 1 199 . 1 . 1 71 71 ASP N N 15 121.452 0.056 . 1 . . . . . 71 D N . 28098 1 200 . 1 . 1 72 72 THR H H 1 8.189 0.004 . 1 . . . . . 72 T HN . 28098 1 201 . 1 . 1 72 72 THR CA C 13 62.633 0.000 . 1 . . . . . 72 T CA . 28098 1 202 . 1 . 1 72 72 THR CB C 13 69.465 0.000 . 1 . . . . . 72 T CB . 28098 1 203 . 1 . 1 72 72 THR N N 15 114.008 0.015 . 1 . . . . . 72 T N . 28098 1 204 . 1 . 1 73 73 SER H H 1 8.358 0.007 . 1 . . . . . 73 S HN . 28098 1 205 . 1 . 1 73 73 SER CA C 13 63.454 0.000 . 1 . . . . . 73 S CA . 28098 1 206 . 1 . 1 73 73 SER CB C 13 59.870 0.000 . 1 . . . . . 73 S CB . 28098 1 207 . 1 . 1 73 73 SER N N 15 118.407 0.044 . 1 . . . . . 73 S N . 28098 1 208 . 1 . 1 74 74 GLU H H 1 8.432 0.025 . 1 . . . . . 74 E HN . 28098 1 209 . 1 . 1 74 74 GLU CA C 13 57.990 0.000 . 1 . . . . . 74 E CA . 28098 1 210 . 1 . 1 74 74 GLU CB C 13 29.544 0.000 . 1 . . . . . 74 E CB . 28098 1 211 . 1 . 1 74 74 GLU N N 15 122.563 0.015 . 1 . . . . . 74 E N . 28098 1 212 . 1 . 1 75 75 TRP H H 1 8.008 0.002 . 1 . . . . . 75 W HN . 28098 1 213 . 1 . 1 75 75 TRP CA C 13 58.658 0.000 . 1 . . . . . 75 W CA . 28098 1 214 . 1 . 1 75 75 TRP CB C 13 29.242 0.000 . 1 . . . . . 75 W CB . 28098 1 215 . 1 . 1 75 75 TRP N N 15 120.579 0.082 . 1 . . . . . 75 W N . 28098 1 216 . 1 . 1 76 76 ALA H H 1 8.019 0.022 . 1 . . . . . 76 A HN . 28098 1 217 . 1 . 1 76 76 ALA CA C 13 54.357 0.000 . 1 . . . . . 76 A CA . 28098 1 218 . 1 . 1 76 76 ALA CB C 13 18.578 0.000 . 1 . . . . . 76 A CB . 28098 1 219 . 1 . 1 76 76 ALA N N 15 123.462 0.129 . 1 . . . . . 76 A N . 28098 1 220 . 1 . 1 77 77 GLU H H 1 8.127 0.012 . 1 . . . . . 77 E HN . 28098 1 221 . 1 . 1 77 77 GLU CA C 13 58.215 0.000 . 1 . . . . . 77 E CA . 28098 1 222 . 1 . 1 77 77 GLU CB C 13 29.670 0.000 . 1 . . . . . 77 E CB . 28098 1 223 . 1 . 1 77 77 GLU N N 15 118.817 0.037 . 1 . . . . . 77 E N . 28098 1 224 . 1 . 1 80 80 MET H H 1 8.145 0.025 . 1 . . . . . 80 M HN . 28098 1 225 . 1 . 1 80 80 MET CA C 13 56.687 0.000 . 1 . . . . . 80 M CA . 28098 1 226 . 1 . 1 80 80 MET CB C 13 32.778 0.000 . 1 . . . . . 80 M CB . 28098 1 227 . 1 . 1 80 80 MET N N 15 121.930 0.034 . 1 . . . . . 80 M N . 28098 1 228 . 1 . 1 81 81 LYS H H 1 8.107 0.002 . 1 . . . . . 81 K HN . 28098 1 229 . 1 . 1 81 81 LYS CA C 13 57.440 0.000 . 1 . . . . . 81 K CA . 28098 1 230 . 1 . 1 81 81 LYS CB C 13 32.775 0.000 . 1 . . . . . 81 K CB . 28098 1 231 . 1 . 1 81 81 LYS N N 15 121.093 0.091 . 1 . . . . . 81 K N . 28098 1 232 . 1 . 1 82 82 ALA H H 1 8.089 0.024 . 1 . . . . . 82 A HN . 28098 1 233 . 1 . 1 82 82 ALA CA C 13 53.318 0.000 . 1 . . . . . 82 A CA . 28098 1 234 . 1 . 1 82 82 ALA CB C 13 18.840 0.000 . 1 . . . . . 82 A CB . 28098 1 235 . 1 . 1 82 82 ALA N N 15 123.412 0.182 . 1 . . . . . 82 A N . 28098 1 236 . 1 . 1 83 83 GLN H H 1 8.120 0.009 . 1 . . . . . 83 Q HN . 28098 1 237 . 1 . 1 83 83 GLN CA C 13 56.558 0.000 . 1 . . . . . 83 Q CA . 28098 1 238 . 1 . 1 83 83 GLN CB C 13 29.255 0.000 . 1 . . . . . 83 Q CB . 28098 1 239 . 1 . 1 83 83 GLN N N 15 118.767 0.101 . 1 . . . . . 83 Q N . 28098 1 240 . 1 . 1 84 84 ALA H H 1 8.110 0.012 . 1 . . . . . 84 A HN . 28098 1 241 . 1 . 1 84 84 ALA CA C 13 53.067 0.000 . 1 . . . . . 84 A CA . 28098 1 242 . 1 . 1 84 84 ALA CB C 13 19.078 0.000 . 1 . . . . . 84 A CB . 28098 1 243 . 1 . 1 84 84 ALA N N 15 124.365 0.273 . 1 . . . . . 84 A N . 28098 1 244 . 1 . 1 85 85 GLU H H 1 8.181 0.000 . 1 . . . . . 85 E HN . 28098 1 245 . 1 . 1 85 85 GLU CA C 13 56.886 0.000 . 1 . . . . . 85 E CA . 28098 1 246 . 1 . 1 85 85 GLU CB C 13 30.145 0.000 . 1 . . . . . 85 E CB . 28098 1 247 . 1 . 1 85 85 GLU N N 15 119.469 0.027 . 1 . . . . . 85 E N . 28098 1 248 . 1 . 1 86 86 LYS H H 1 8.122 0.001 . 1 . . . . . 86 K HN . 28098 1 249 . 1 . 1 86 86 LYS CA C 13 56.606 0.000 . 1 . . . . . 86 K CA . 28098 1 250 . 1 . 1 86 86 LYS CB C 13 32.806 0.000 . 1 . . . . . 86 K CB . 28098 1 251 . 1 . 1 86 86 LYS N N 15 122.043 0.004 . 1 . . . . . 86 K N . 28098 1 252 . 1 . 1 89 89 ALA H H 1 8.107 0.010 . 1 . . . . . 89 A HN . 28098 1 253 . 1 . 1 89 89 ALA CA C 13 52.062 0.000 . 1 . . . . . 89 A CA . 28098 1 254 . 1 . 1 89 89 ALA CB C 13 19.396 0.000 . 1 . . . . . 89 A CB . 28098 1 255 . 1 . 1 89 89 ALA N N 15 124.856 0.118 . 1 . . . . . 89 A N . 28098 1 256 . 1 . 1 90 90 THR H H 1 8.090 0.018 . 1 . . . . . 90 T HN . 28098 1 257 . 1 . 1 90 90 THR CA C 13 59.607 0.000 . 1 . . . . . 90 T CA . 28098 1 258 . 1 . 1 90 90 THR CB C 13 69.716 0.000 . 1 . . . . . 90 T CB . 28098 1 259 . 1 . 1 90 90 THR N N 15 116.184 0.045 . 1 . . . . . 90 T N . 28098 1 260 . 1 . 1 95 95 TYR H H 1 8.049 0.028 . 1 . . . . . 95 Y HN . 28098 1 261 . 1 . 1 95 95 TYR CA C 13 57.461 0.000 . 1 . . . . . 95 Y CA . 28098 1 262 . 1 . 1 95 95 TYR CB C 13 39.024 0.000 . 1 . . . . . 95 Y CB . 28098 1 263 . 1 . 1 95 95 TYR N N 15 120.483 0.207 . 1 . . . . . 95 Y N . 28098 1 264 . 1 . 1 96 96 ASN H H 1 8.293 0.001 . 1 . . . . . 96 N HN . 28098 1 265 . 1 . 1 96 96 ASN CA C 13 52.923 0.000 . 1 . . . . . 96 N CA . 28098 1 266 . 1 . 1 96 96 ASN CB C 13 38.787 0.000 . 1 . . . . . 96 N CB . 28098 1 267 . 1 . 1 96 96 ASN N N 15 120.509 0.011 . 1 . . . . . 96 N N . 28098 1 268 . 1 . 1 97 97 TYR H H 1 7.905 0.006 . 1 . . . . . 97 Y HN . 28098 1 269 . 1 . 1 97 97 TYR CA C 13 57.935 0.000 . 1 . . . . . 97 Y CA . 28098 1 270 . 1 . 1 97 97 TYR CB C 13 38.805 0.000 . 1 . . . . . 97 Y CB . 28098 1 271 . 1 . 1 97 97 TYR N N 15 120.509 0.029 . 1 . . . . . 97 Y N . 28098 1 272 . 1 . 1 98 98 ILE H H 1 7.876 0.004 . 1 . . . . . 98 I HN . 28098 1 273 . 1 . 1 98 98 ILE CA C 13 60.906 0.000 . 1 . . . . . 98 I CA . 28098 1 274 . 1 . 1 98 98 ILE CB C 13 38.815 0.000 . 1 . . . . . 98 I CB . 28098 1 275 . 1 . 1 98 98 ILE N N 15 123.276 0.054 . 1 . . . . . 98 I N . 28098 1 276 . 1 . 1 99 99 LYS H H 1 8.220 0.022 . 1 . . . . . 99 K HN . 28098 1 277 . 1 . 1 99 99 LYS CA C 13 56.090 0.000 . 1 . . . . . 99 K CA . 28098 1 278 . 1 . 1 99 99 LYS CB C 13 33.015 0.000 . 1 . . . . . 99 K CB . 28098 1 279 . 1 . 1 99 99 LYS N N 15 125.983 0.185 . 1 . . . . . 99 K N . 28098 1 280 . 1 . 1 100 100 LEU H H 1 8.275 0.019 . 1 . . . . . 100 L HN . 28098 1 281 . 1 . 1 100 100 LEU CA C 13 55.138 0.000 . 1 . . . . . 100 L CA . 28098 1 282 . 1 . 1 100 100 LEU CB C 13 42.439 0.000 . 1 . . . . . 100 L CB . 28098 1 283 . 1 . 1 100 100 LEU N N 15 124.602 0.204 . 1 . . . . . 100 L N . 28098 1 284 . 1 . 1 101 101 SER H H 1 8.242 0.007 . 1 . . . . . 101 S HN . 28098 1 285 . 1 . 1 101 101 SER CA C 13 58.225 0.000 . 1 . . . . . 101 S CA . 28098 1 286 . 1 . 1 101 101 SER CB C 13 63.721 0.000 . 1 . . . . . 101 S CB . 28098 1 287 . 1 . 1 101 101 SER N N 15 116.711 0.084 . 1 . . . . . 101 S N . 28098 1 288 . 1 . 1 102 102 GLU H H 1 8.252 0.015 . 1 . . . . . 102 E HN . 28098 1 289 . 1 . 1 102 102 GLU CA C 13 54.331 0.000 . 1 . . . . . 102 E CA . 28098 1 290 . 1 . 1 102 102 GLU CB C 13 30.025 0.000 . 1 . . . . . 102 E CB . 28098 1 291 . 1 . 1 102 102 GLU N N 15 123.757 0.014 . 1 . . . . . 102 E N . 28098 1 292 . 1 . 1 104 104 VAL H H 1 8.177 0.001 . 1 . . . . . 104 V HN . 28098 1 293 . 1 . 1 104 104 VAL CA C 13 59.868 0.000 . 1 . . . . . 104 V CA . 28098 1 294 . 1 . 1 104 104 VAL CB C 13 32.518 0.000 . 1 . . . . . 104 V CB . 28098 1 295 . 1 . 1 104 104 VAL N N 15 121.764 0.051 . 1 . . . . . 104 V N . 28098 1 296 . 1 . 1 106 106 LYS H H 1 8.375 0.003 . 1 . . . . . 106 K HN . 28098 1 297 . 1 . 1 106 106 LYS CA C 13 56.318 0.000 . 1 . . . . . 106 K CA . 28098 1 298 . 1 . 1 106 106 LYS CB C 13 33.109 0.000 . 1 . . . . . 106 K CB . 28098 1 299 . 1 . 1 106 106 LYS N N 15 121.696 0.062 . 1 . . . . . 106 K N . 28098 1 300 . 1 . 1 107 107 PHE H H 1 8.109 0.001 . 1 . . . . . 107 F HN . 28098 1 301 . 1 . 1 107 107 PHE CA C 13 57.343 0.000 . 1 . . . . . 107 F CA . 28098 1 302 . 1 . 1 107 107 PHE CB C 13 39.885 0.000 . 1 . . . . . 107 F CB . 28098 1 303 . 1 . 1 107 107 PHE N N 15 120.970 0.005 . 1 . . . . . 107 F N . 28098 1 304 . 1 . 1 108 108 LYS H H 1 8.150 0.000 . 1 . . . . . 108 K HN . 28098 1 305 . 1 . 1 108 108 LYS CA C 13 53.615 0.000 . 1 . . . . . 108 K CA . 28098 1 306 . 1 . 1 108 108 LYS CB C 13 33.047 0.000 . 1 . . . . . 108 K CB . 28098 1 307 . 1 . 1 108 108 LYS N N 15 125.486 0.029 . 1 . . . . . 108 K N . 28098 1 308 . 1 . 1 110 110 ALA H H 1 8.370 0.001 . 1 . . . . . 110 A HN . 28098 1 309 . 1 . 1 110 110 ALA CA C 13 52.230 0.000 . 1 . . . . . 110 A CA . 28098 1 310 . 1 . 1 110 110 ALA CB C 13 19.336 0.000 . 1 . . . . . 110 A CB . 28098 1 311 . 1 . 1 110 110 ALA N N 15 124.699 0.000 . 1 . . . . . 110 A N . 28098 1 312 . 1 . 1 111 111 VAL H H 1 8.086 0.009 . 1 . . . . . 111 V HN . 28098 1 313 . 1 . 1 111 111 VAL CA C 13 62.039 0.000 . 1 . . . . . 111 V CA . 28098 1 314 . 1 . 1 111 111 VAL CB C 13 32.831 0.000 . 1 . . . . . 111 V CB . 28098 1 315 . 1 . 1 111 111 VAL N N 15 119.954 0.082 . 1 . . . . . 111 V N . 28098 1 316 . 1 . 1 112 112 LEU H H 1 8.264 0.001 . 1 . . . . . 112 L HN . 28098 1 317 . 1 . 1 112 112 LEU CA C 13 54.953 0.000 . 1 . . . . . 112 L CA . 28098 1 318 . 1 . 1 112 112 LEU CB C 13 42.377 0.000 . 1 . . . . . 112 L CB . 28098 1 319 . 1 . 1 112 112 LEU N N 15 126.261 0.000 . 1 . . . . . 112 L N . 28098 1 320 . 1 . 1 113 113 GLN H H 1 8.285 0.026 . 1 . . . . . 113 Q HN . 28098 1 321 . 1 . 1 113 113 GLN CA C 13 55.254 0.000 . 1 . . . . . 113 Q CA . 28098 1 322 . 1 . 1 113 113 GLN CB C 13 29.538 0.000 . 1 . . . . . 113 Q CB . 28098 1 323 . 1 . 1 113 113 GLN N N 15 121.764 0.336 . 1 . . . . . 113 Q N . 28098 1 324 . 1 . 1 114 114 MET H H 1 8.396 0.007 . 1 . . . . . 114 M HN . 28098 1 325 . 1 . 1 114 114 MET CA C 13 53.181 0.000 . 1 . . . . . 114 M CA . 28098 1 326 . 1 . 1 114 114 MET CB C 13 32.299 0.000 . 1 . . . . . 114 M CB . 28098 1 327 . 1 . 1 114 114 MET N N 15 123.519 0.047 . 1 . . . . . 114 M N . 28098 1 328 . 1 . 1 116 116 SER H H 1 8.487 0.004 . 1 . . . . . 116 S HN . 28098 1 329 . 1 . 1 116 116 SER CA C 13 58.236 0.000 . 1 . . . . . 116 S CA . 28098 1 330 . 1 . 1 116 116 SER CB C 13 63.768 0.000 . 1 . . . . . 116 S CB . 28098 1 331 . 1 . 1 116 116 SER N N 15 116.433 0.008 . 1 . . . . . 116 S N . 28098 1 332 . 1 . 1 117 117 THR H H 1 8.215 0.017 . 1 . . . . . 117 T HN . 28098 1 333 . 1 . 1 117 117 THR CA C 13 61.700 0.000 . 1 . . . . . 117 T CA . 28098 1 334 . 1 . 1 117 117 THR CB C 13 69.720 0.000 . 1 . . . . . 117 T CB . 28098 1 335 . 1 . 1 117 117 THR N N 15 115.797 0.163 . 1 . . . . . 117 T N . 28098 1 336 . 1 . 1 118 118 SER H H 1 8.275 0.028 . 1 . . . . . 118 S HN . 28098 1 337 . 1 . 1 118 118 SER CA C 13 58.494 0.000 . 1 . . . . . 118 S CA . 28098 1 338 . 1 . 1 118 118 SER CB C 13 63.815 0.000 . 1 . . . . . 118 S CB . 28098 1 339 . 1 . 1 118 118 SER N N 15 117.789 0.055 . 1 . . . . . 118 S N . 28098 1 340 . 1 . 1 119 119 GLU H H 1 8.416 0.012 . 1 . . . . . 119 E HN . 28098 1 341 . 1 . 1 119 119 GLU CA C 13 56.595 0.000 . 1 . . . . . 119 E CA . 28098 1 342 . 1 . 1 119 119 GLU CB C 13 30.348 0.000 . 1 . . . . . 119 E CB . 28098 1 343 . 1 . 1 119 119 GLU N N 15 122.952 0.070 . 1 . . . . . 119 E N . 28098 1 344 . 1 . 1 120 120 THR H H 1 8.200 0.004 . 1 . . . . . 120 T HN . 28098 1 345 . 1 . 1 120 120 THR CA C 13 61.800 0.000 . 1 . . . . . 120 T CA . 28098 1 346 . 1 . 1 120 120 THR CB C 13 69.714 0.000 . 1 . . . . . 120 T CB . 28098 1 347 . 1 . 1 120 120 THR N N 15 115.999 0.044 . 1 . . . . . 120 T N . 28098 1 stop_ save_