################################### # 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 25264 _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 1H-15N HSQC' . . . 25264 1 2 '3D CBCA(CO)NH' . . . 25264 1 3 '3D HNCACB' . . . 25264 1 4 '3D HN(CO)CA' . . . 25264 1 5 '3D H(CCO)NH' . . . 25264 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 $NMRPipe . . 25264 1 2 $SPARKY . . 25264 1 3 $CS-Rosetta . . 25264 1 4 $NMRDraw . . 25264 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 1 1 ASP H H 1 8.22 0.000 . 1 . . . . -14 ASP H . 25264 1 2 . 1 1 1 1 ASP CA C 13 54.716 0.000 . 1 . . . . -14 ASP Ca . 25264 1 3 . 1 1 1 1 ASP CB C 13 40.785 0.000 . 1 . . . . -14 ASP Cb . 25264 1 4 . 1 1 1 1 ASP N N 15 119.953 0.000 . 1 . . . . -14 ASP N . 25264 1 5 . 1 1 2 2 TYR H H 1 8.192 0.000 . 1 . . . . -13 TYR H . 25264 1 6 . 1 1 2 2 TYR CA C 13 57.42 0.000 . 1 . . . . -13 TYR Ca . 25264 1 7 . 1 1 2 2 TYR CB C 13 38.499 0.000 . 1 . . . . -13 TYR Cb . 25264 1 8 . 1 1 2 2 TYR N N 15 120.821 0.000 . 1 . . . . -13 TYR N . 25264 1 9 . 1 1 3 3 ASP H H 1 8.155 0.000 . 1 . . . . -12 ASP H . 25264 1 10 . 1 1 3 3 ASP CA C 13 54.211 0.000 . 1 . . . . -12 ASP Ca . 25264 1 11 . 1 1 3 3 ASP CB C 13 41.073 0.000 . 1 . . . . -12 ASP Cb . 25264 1 12 . 1 1 3 3 ASP N N 15 122.294 0.000 . 1 . . . . -12 ASP N . 25264 1 13 . 1 1 4 4 ILE H H 1 8.095 0.000 . 1 . . . . -11 ILE H . 25264 1 14 . 1 1 4 4 ILE CA C 13 58.994 0.000 . 1 . . . . -11 ILE Ca . 25264 1 15 . 1 1 4 4 ILE CB C 13 38.532 0.000 . 1 . . . . -11 ILE Cb . 25264 1 16 . 1 1 4 4 ILE N N 15 122.551 0.000 . 1 . . . . -11 ILE N . 25264 1 17 . 1 1 5 5 PRO CA C 13 63.202 0.000 . 1 . . . . -10 PRO Ca . 25264 1 18 . 1 1 5 5 PRO CB C 13 32.154 0.000 . 1 . . . . -10 PRO Cb . 25264 1 19 . 1 1 6 6 THR H H 1 8.295 0.000 . 1 . . . . -9 THR H . 25264 1 20 . 1 1 6 6 THR CA C 13 61.747 0.000 . 1 . . . . -9 THR Ca . 25264 1 21 . 1 1 6 6 THR CB C 13 69.833 0.000 . 1 . . . . -9 THR Cb . 25264 1 22 . 1 1 6 6 THR N N 15 115.224 0.000 . 1 . . . . -9 THR N . 25264 1 23 . 1 1 7 7 THR H H 1 8.392 0.000 . 1 . . . . -8 THR H . 25264 1 24 . 1 1 7 7 THR CA C 13 62.308 0.000 . 1 . . . . -8 THR Ca . 25264 1 25 . 1 1 7 7 THR CB C 13 69.49 0.000 . 1 . . . . -8 THR Cb . 25264 1 26 . 1 1 7 7 THR N N 15 120.271 0.000 . 1 . . . . -8 THR N . 25264 1 27 . 1 1 8 8 GLU H H 1 8.461 0.000 . 1 . . . . -7 GLU H . 25264 1 28 . 1 1 8 8 GLU CA C 13 57.019 0.000 . 1 . . . . -7 GLU Ca . 25264 1 29 . 1 1 8 8 GLU CB C 13 30.15 0.000 . 1 . . . . -7 GLU Cb . 25264 1 30 . 1 1 8 8 GLU N N 15 120.575 0.000 . 1 . . . . -7 GLU N . 25264 1 31 . 1 1 9 9 ASN H H 1 8.299 0.000 . 1 . . . . -6 ASN H . 25264 1 32 . 1 1 9 9 ASN CA C 13 53.426 0.000 . 1 . . . . -6 ASN Ca . 25264 1 33 . 1 1 9 9 ASN CB C 13 38.616 0.000 . 1 . . . . -6 ASN Cb . 25264 1 34 . 1 1 9 9 ASN N N 15 121.37 0.000 . 1 . . . . -6 ASN N . 25264 1 35 . 1 1 10 10 LEU H H 1 8.172 0.000 . 1 . . . . -5 LEU H . 25264 1 36 . 1 1 10 10 LEU CA C 13 55.588 0.000 . 1 . . . . -5 LEU Ca . 25264 1 37 . 1 1 10 10 LEU CB C 13 42.112 0.000 . 1 . . . . -5 LEU Cb . 25264 1 38 . 1 1 10 10 LEU N N 15 120.575 0.000 . 1 . . . . -5 LEU N . 25264 1 39 . 1 1 11 11 TYR H H 1 8.104 0.000 . 1 . . . . -4 TYR H . 25264 1 40 . 1 1 11 11 TYR CA C 13 57.962 0.000 . 1 . . . . -4 TYR Ca . 25264 1 41 . 1 1 11 11 TYR CB C 13 38.583 0.000 . 1 . . . . -4 TYR Cb . 25264 1 42 . 1 1 11 11 TYR N N 15 120.85 0.000 . 1 . . . . -4 TYR N . 25264 1 43 . 1 1 12 12 PHE H H 1 8.274 0.000 . 1 . . . . -3 PHE H . 25264 1 44 . 1 1 12 12 PHE CA C 13 55.945 0.000 . 1 . . . . -3 PHE Ca . 25264 1 45 . 1 1 12 12 PHE CB C 13 39.541 0.000 . 1 . . . . -3 PHE Cb . 25264 1 46 . 1 1 12 12 PHE N N 15 122.019 0.000 . 1 . . . . -3 PHE N . 25264 1 47 . 1 1 13 13 GLN H H 1 8.117 0.000 . 1 . . . . -2 GLN H . 25264 1 48 . 1 1 13 13 GLN CA C 13 56.036 0.000 . 1 . . . . -2 GLN Ca . 25264 1 49 . 1 1 13 13 GLN CB C 13 29.052 0.000 . 1 . . . . -2 GLN Cb . 25264 1 50 . 1 1 13 13 GLN N N 15 113.544 0.000 . 1 . . . . -2 GLN N . 25264 1 51 . 1 1 14 14 GLY H H 1 8.072 0.000 . 1 . . . . -1 GLY H . 25264 1 52 . 1 1 14 14 GLY CA C 13 45.18 0.000 . 1 . . . . -1 GLY Ca . 25264 1 53 . 1 1 14 14 GLY N N 15 116.225 0.000 . 1 . . . . -1 GLY N . 25264 1 54 . 1 1 15 15 ALA H H 1 8.38 0.000 . 1 . . . . 1 ALA H . 25264 1 55 . 1 1 15 15 ALA CA C 13 52.412 0.000 . 1 . . . . 1 ALA Ca . 25264 1 56 . 1 1 15 15 ALA CB C 13 19.297 0.000 . 1 . . . . 1 ALA Cb . 25264 1 57 . 1 1 15 15 ALA N N 15 119.686 0.000 . 1 . . . . 1 ALA N . 25264 1 58 . 1 1 16 16 HIS H H 1 8.356 0.000 . 1 . . . . 2 HIS H . 25264 1 59 . 1 1 16 16 HIS CA C 13 55.635 0.000 . 1 . . . . 2 HIS Ca . 25264 1 60 . 1 1 16 16 HIS CB C 13 29.751 0.000 . 1 . . . . 2 HIS Cb . 25264 1 61 . 1 1 16 16 HIS N N 15 121.388 0.000 . 1 . . . . 2 HIS N . 25264 1 62 . 1 1 17 17 MET H H 1 8.289 0.000 . 1 . . . . 3 MET H . 25264 1 63 . 1 1 17 17 MET CA C 13 53.4 0.000 . 1 . . . . 3 MET Ca . 25264 1 64 . 1 1 17 17 MET CB C 13 32.463 0.000 . 1 . . . . 3 MET Cb . 25264 1 65 . 1 1 17 17 MET N N 15 123.137 0.000 . 1 . . . . 3 MET N . 25264 1 66 . 1 1 18 18 PRO CA C 13 63.207 0.000 . 1 . . . . 4 PRO Ca . 25264 1 67 . 1 1 18 18 PRO CB C 13 32.12 0.000 . 1 . . . . 4 PRO Cb . 25264 1 68 . 1 1 19 19 GLN H H 1 8.699 0.000 . 1 . . . . 5 GLN H . 25264 1 69 . 1 1 19 19 GLN CA C 13 56.736 0.000 . 1 . . . . 5 GLN Ca . 25264 1 70 . 1 1 19 19 GLN N N 15 119.916 0.000 . 1 . . . . 5 GLN N . 25264 1 71 . 1 1 20 20 ASN H H 1 8.416 0.000 . 1 . . . . 6 ASN H . 25264 1 72 . 1 1 20 20 ASN CA C 13 54.271 0.000 . 1 . . . . 6 ASN Ca . 25264 1 73 . 1 1 20 20 ASN CB C 13 38.356 0.000 . 1 . . . . 6 ASN Cb . 25264 1 74 . 1 1 20 20 ASN N N 15 120.409 0.000 . 1 . . . . 6 ASN N . 25264 1 75 . 1 1 21 21 GLU H H 1 8.325 0.000 . 1 . . . . 7 GLU H . 25264 1 76 . 1 1 21 21 GLU CA C 13 57.949 0.000 . 1 . . . . 7 GLU Ca . 25264 1 77 . 1 1 21 21 GLU CB C 13 29.856 0.000 . 1 . . . . 7 GLU Cb . 25264 1 78 . 1 1 21 21 GLU N N 15 121.247 0.000 . 1 . . . . 7 GLU N . 25264 1 79 . 1 1 22 22 TYR H H 1 8.06 0.000 . 1 . . . . 8 TYR H . 25264 1 80 . 1 1 22 22 TYR CA C 13 60.057 0.000 . 1 . . . . 8 TYR Ca . 25264 1 81 . 1 1 22 22 TYR CB C 13 38.27 0.000 . 1 . . . . 8 TYR Cb . 25264 1 82 . 1 1 22 22 TYR N N 15 121.792 0.000 . 1 . . . . 8 TYR N . 25264 1 83 . 1 1 23 23 ILE H H 1 8.057 0.000 . 1 . . . . 9 ILE H . 25264 1 84 . 1 1 23 23 ILE CA C 13 60.348 0.000 . 1 . . . . 9 ILE Ca . 25264 1 85 . 1 1 23 23 ILE CB C 13 38.321 0.000 . 1 . . . . 9 ILE Cb . 25264 1 86 . 1 1 23 23 ILE N N 15 121.753 0.000 . 1 . . . . 9 ILE N . 25264 1 87 . 1 1 28 28 LYS H H 1 8.126 0.000 . 1 . . . . 14 LYS H . 25264 1 88 . 1 1 28 28 LYS CA C 13 57.475 0.000 . 1 . . . . 14 LYS Ca . 25264 1 89 . 1 1 28 28 LYS CB C 13 32.63 0.000 . 1 . . . . 14 LYS Cb . 25264 1 90 . 1 1 28 28 LYS N N 15 121.642 0.000 . 1 . . . . 14 LYS N . 25264 1 91 . 1 1 29 29 LEU H H 1 8.274 0.000 . 1 . . . . 15 LEU H . 25264 1 92 . 1 1 29 29 LEU CA C 13 55.845 0.000 . 1 . . . . 15 LEU Ca . 25264 1 93 . 1 1 29 29 LEU CB C 13 42.249 0.000 . 1 . . . . 15 LEU Cb . 25264 1 94 . 1 1 29 29 LEU N N 15 119.896 0.000 . 1 . . . . 15 LEU N . 25264 1 95 . 1 1 30 30 HIS H H 1 8.402 0.000 . 1 . . . . 16 HIS H . 25264 1 96 . 1 1 30 30 HIS CA C 13 57.193 0.000 . 1 . . . . 16 HIS Ca . 25264 1 97 . 1 1 30 30 HIS CB C 13 30.413 0.000 . 1 . . . . 16 HIS Cb . 25264 1 98 . 1 1 30 30 HIS N N 15 112.393 0.000 . 1 . . . . 16 HIS N . 25264 1 99 . 1 1 31 31 GLY H H 1 8.383 0.000 . 1 . . . . 17 GLY H . 25264 1 100 . 1 1 31 31 GLY CA C 13 45.983 0.000 . 1 . . . . 17 GLY Ca . 25264 1 101 . 1 1 31 31 GLY N N 15 115.057 0.000 . 1 . . . . 17 GLY N . 25264 1 102 . 1 1 32 32 ARG H H 1 8.331 0.000 . 1 . . . . 18 ARG H . 25264 1 103 . 1 1 32 32 ARG CA C 13 57.313 0.000 . 1 . . . . 18 ARG Ca . 25264 1 104 . 1 1 32 32 ARG CB C 13 30.487 0.000 . 1 . . . . 18 ARG Cb . 25264 1 105 . 1 1 32 32 ARG N N 15 121.033 0.000 . 1 . . . . 18 ARG N . 25264 1 106 . 1 1 34 34 LEU H H 1 8.456 0.000 . 1 . . . . 20 LEU H . 25264 1 107 . 1 1 34 34 LEU CA C 13 56.4 0.000 . 1 . . . . 20 LEU Ca . 25264 1 108 . 1 1 34 34 LEU CB C 13 41.607 0.000 . 1 . . . . 20 LEU Cb . 25264 1 109 . 1 1 34 34 LEU N N 15 120.809 0.000 . 1 . . . . 20 LEU N . 25264 1 110 . 1 1 35 35 ASP H H 1 8.306 0.000 . 1 . . . . 21 ASP H . 25264 1 111 . 1 1 35 35 ASP CA C 13 55.578 0.000 . 1 . . . . 21 ASP Ca . 25264 1 112 . 1 1 35 35 ASP CB C 13 40.762 0.000 . 1 . . . . 21 ASP Cb . 25264 1 113 . 1 1 35 35 ASP N N 15 122.167 0.000 . 1 . . . . 21 ASP N . 25264 1 114 . 1 1 36 36 ALA H H 1 8.355 0.000 . 1 . . . . 22 ALA H . 25264 1 115 . 1 1 36 36 ALA CA C 13 55.149 0.000 . 1 . . . . 22 ALA Ca . 25264 1 116 . 1 1 36 36 ALA CB C 13 18.356 0.000 . 1 . . . . 22 ALA Cb . 25264 1 117 . 1 1 36 36 ALA N N 15 120.951 0.000 . 1 . . . . 22 ALA N . 25264 1 118 . 1 1 37 37 GLU H H 1 8.358 0.000 . 1 . . . . 23 GLU H . 25264 1 119 . 1 1 37 37 GLU CA C 13 58.945 0.000 . 1 . . . . 23 GLU Ca . 25264 1 120 . 1 1 37 37 GLU CB C 13 29.375 0.000 . 1 . . . . 23 GLU Cb . 25264 1 121 . 1 1 37 37 GLU N N 15 121.245 0.000 . 1 . . . . 23 GLU N . 25264 1 122 . 1 1 38 38 GLU H H 1 8.337 0.000 . 1 . . . . 24 GLU H . 25264 1 123 . 1 1 38 38 GLU CA C 13 58.805 0.000 . 1 . . . . 24 GLU Ca . 25264 1 124 . 1 1 38 38 GLU CB C 13 29.336 0.000 . 1 . . . . 24 GLU Cb . 25264 1 125 . 1 1 38 38 GLU N N 15 120.391 0.000 . 1 . . . . 24 GLU N . 25264 1 126 . 1 1 39 39 ARG H H 1 8.119 0.000 . 1 . . . . 25 ARG H . 25264 1 127 . 1 1 39 39 ARG CA C 13 59.438 0.000 . 1 . . . . 25 ARG Ca . 25264 1 128 . 1 1 39 39 ARG CB C 13 30.229 0.000 . 1 . . . . 25 ARG Cb . 25264 1 129 . 1 1 39 39 ARG N N 15 121.278 0.000 . 1 . . . . 25 ARG N . 25264 1 130 . 1 1 40 40 ALA H H 1 8.103 0.000 . 1 . . . . 26 ALA H . 25264 1 131 . 1 1 40 40 ALA CA C 13 54.535 0.000 . 1 . . . . 26 ALA Ca . 25264 1 132 . 1 1 40 40 ALA CB C 13 18.092 0.000 . 1 . . . . 26 ALA Cb . 25264 1 133 . 1 1 40 40 ALA N N 15 121.164 0.000 . 1 . . . . 26 ALA N . 25264 1 134 . 1 1 41 41 ARG H H 1 8.216 0.000 . 1 . . . . 27 ARG H . 25264 1 135 . 1 1 41 41 ARG CA C 13 58.902 0.000 . 1 . . . . 27 ARG Ca . 25264 1 136 . 1 1 41 41 ARG CB C 13 30.371 0.000 . 1 . . . . 27 ARG Cb . 25264 1 137 . 1 1 41 41 ARG N N 15 120.729 0.000 . 1 . . . . 27 ARG N . 25264 1 138 . 1 1 42 42 LYS H H 1 8.108 0.000 . 1 . . . . 28 LYS H . 25264 1 139 . 1 1 42 42 LYS CA C 13 58.655 0.000 . 1 . . . . 28 LYS Ca . 25264 1 140 . 1 1 42 42 LYS CB C 13 32.481 0.000 . 1 . . . . 28 LYS Cb . 25264 1 141 . 1 1 42 42 LYS N N 15 121.025 0.000 . 1 . . . . 28 LYS N . 25264 1 142 . 1 1 43 43 LYS H H 1 8.051 0.000 . 1 . . . . 29 LYS H . 25264 1 143 . 1 1 43 43 LYS CA C 13 58.59 0.000 . 1 . . . . 29 LYS Ca . 25264 1 144 . 1 1 43 43 LYS CB C 13 32.812 0.000 . 1 . . . . 29 LYS Cb . 25264 1 145 . 1 1 43 43 LYS N N 15 121.682 0.000 . 1 . . . . 29 LYS N . 25264 1 146 . 1 1 44 44 ALA H H 1 8.02 0.000 . 1 . . . . 30 ALA H . 25264 1 147 . 1 1 44 44 ALA CA C 13 53.825 0.000 . 1 . . . . 30 ALA Ca . 25264 1 148 . 1 1 44 44 ALA CB C 13 18.342 0.000 . 1 . . . . 30 ALA Cb . 25264 1 149 . 1 1 44 44 ALA N N 15 121.476 0.000 . 1 . . . . 30 ALA N . 25264 1 150 . 1 1 45 45 ALA H H 1 8.013 0.000 . 1 . . . . 31 ALA H . 25264 1 151 . 1 1 45 45 ALA CA C 13 53.582 0.000 . 1 . . . . 31 ALA Ca . 25264 1 152 . 1 1 45 45 ALA CB C 13 18.51 0.000 . 1 . . . . 31 ALA Cb . 25264 1 153 . 1 1 45 45 ALA N N 15 119.752 0.000 . 1 . . . . 31 ALA N . 25264 1 154 . 1 1 46 46 ARG H H 1 8.14 0.000 . 1 . . . . 32 ARG H . 25264 1 155 . 1 1 46 46 ARG CA C 13 57.429 0.000 . 1 . . . . 32 ARG Ca . 25264 1 156 . 1 1 46 46 ARG N N 15 119.596 0.000 . 1 . . . . 32 ARG N . 25264 1 157 . 1 1 47 47 GLU H H 1 8.283 0.000 . 1 . . . . 33 GLU H . 25264 1 158 . 1 1 47 47 GLU CA C 13 57.235 0.000 . 1 . . . . 33 GLU Ca . 25264 1 159 . 1 1 47 47 GLU CB C 13 29.968 0.000 . 1 . . . . 33 GLU Cb . 25264 1 160 . 1 1 47 47 GLU N N 15 112.542 0.000 . 1 . . . . 33 GLU N . 25264 1 161 . 1 1 48 48 GLY H H 1 8.273 0.000 . 1 . . . . 34 GLY H . 25264 1 162 . 1 1 48 48 GLY CA C 13 45.54 0.000 . 1 . . . . 34 GLY Ca . 25264 1 163 . 1 1 48 48 GLY N N 15 114.065 0.000 . 1 . . . . 34 GLY N . 25264 1 164 . 1 1 49 49 HIS H H 1 8.249 0.000 . 1 . . . . 35 HIS H . 25264 1 165 . 1 1 49 49 HIS CA C 13 56.536 0.000 . 1 . . . . 35 HIS Ca . 25264 1 166 . 1 1 49 49 HIS CB C 13 30.095 0.000 . 1 . . . . 35 HIS Cb . 25264 1 167 . 1 1 49 49 HIS N N 15 119.414 0.000 . 1 . . . . 35 HIS N . 25264 1 168 . 1 1 50 50 LYS H H 1 8.623 0.000 . 1 . . . . 36 LYS H . 25264 1 169 . 1 1 50 50 LYS CA C 13 56.723 0.000 . 1 . . . . 36 LYS Ca . 25264 1 170 . 1 1 50 50 LYS CB C 13 32.755 0.000 . 1 . . . . 36 LYS Cb . 25264 1 171 . 1 1 50 50 LYS N N 15 120.688 0.000 . 1 . . . . 36 LYS N . 25264 1 172 . 1 1 51 51 ASN H H 1 8.512 0.000 . 1 . . . . 37 ASN H . 25264 1 173 . 1 1 51 51 ASN CA C 13 53.699 0.000 . 1 . . . . 37 ASN Ca . 25264 1 174 . 1 1 51 51 ASN CB C 13 38.688 0.000 . 1 . . . . 37 ASN Cb . 25264 1 175 . 1 1 51 51 ASN N N 15 117.788 0.000 . 1 . . . . 37 ASN N . 25264 1 176 . 1 1 52 52 SER H H 1 8.108 0.000 . 1 . . . . 38 SER H . 25264 1 177 . 1 1 52 52 SER CA C 13 59.096 0.000 . 1 . . . . 38 SER Ca . 25264 1 178 . 1 1 52 52 SER CB C 13 63.496 0.000 . 1 . . . . 38 SER Cb . 25264 1 179 . 1 1 52 52 SER N N 15 123.109 0.000 . 1 . . . . 38 SER N . 25264 1 180 . 1 1 53 53 GLU H H 1 8.493 0.000 . 1 . . . . 39 GLU H . 25264 1 181 . 1 1 53 53 GLU CA C 13 57.327 0.000 . 1 . . . . 39 GLU Ca . 25264 1 182 . 1 1 53 53 GLU CB C 13 29.89 0.000 . 1 . . . . 39 GLU Cb . 25264 1 183 . 1 1 53 53 GLU N N 15 120.47 0.000 . 1 . . . . 39 GLU N . 25264 1 184 . 1 1 54 54 ASN H H 1 8.382 0.000 . 1 . . . . 40 ASN H . 25264 1 185 . 1 1 54 54 ASN CA C 13 53.778 0.000 . 1 . . . . 40 ASN Ca . 25264 1 186 . 1 1 54 54 ASN CB C 13 38.719 0.000 . 1 . . . . 40 ASN Cb . 25264 1 187 . 1 1 54 54 ASN N N 15 122.4 0.000 . 1 . . . . 40 ASN N . 25264 1 188 . 1 1 55 55 ALA H H 1 8.389 0.000 . 1 . . . . 41 ALA H . 25264 1 189 . 1 1 55 55 ALA CA C 13 53.744 0.000 . 1 . . . . 41 ALA Ca . 25264 1 190 . 1 1 55 55 ALA CB C 13 18.773 0.000 . 1 . . . . 41 ALA Cb . 25264 1 191 . 1 1 55 55 ALA N N 15 120.268 0.000 . 1 . . . . 41 ALA N . 25264 1 192 . 1 1 56 56 GLN H H 1 8.399 0.000 . 1 . . . . 42 GLN H . 25264 1 193 . 1 1 56 56 GLN CA C 13 57.034 0.000 . 1 . . . . 42 GLN Ca . 25264 1 194 . 1 1 56 56 GLN CB C 13 28.835 0.000 . 1 . . . . 42 GLN Cb . 25264 1 195 . 1 1 56 56 GLN N N 15 118.851 0.000 . 1 . . . . 42 GLN N . 25264 1 196 . 1 1 57 57 ASN H H 1 8.261 0.000 . 1 . . . . 43 ASN H . 25264 1 197 . 1 1 57 57 ASN CA C 13 53.887 0.000 . 1 . . . . 43 ASN Ca . 25264 1 198 . 1 1 57 57 ASN CB C 13 38.21 0.000 . 1 . . . . 43 ASN Cb . 25264 1 199 . 1 1 57 57 ASN N N 15 120.894 0.000 . 1 . . . . 43 ASN N . 25264 1 200 . 1 1 58 58 LEU H H 1 8.236 0.000 . 1 . . . . 44 LEU H . 25264 1 201 . 1 1 58 58 LEU CA C 13 56.12 0.000 . 1 . . . . 44 LEU Ca . 25264 1 202 . 1 1 58 58 LEU CB C 13 41.867 0.000 . 1 . . . . 44 LEU Cb . 25264 1 203 . 1 1 58 58 LEU N N 15 120.74 0.000 . 1 . . . . 44 LEU N . 25264 1 204 . 1 1 59 59 ARG H H 1 8.363 0.000 . 1 . . . . 45 ARG H . 25264 1 205 . 1 1 59 59 ARG CA C 13 57.519 0.000 . 1 . . . . 45 ARG Ca . 25264 1 206 . 1 1 59 59 ARG CB C 13 30.475 0.000 . 1 . . . . 45 ARG Cb . 25264 1 207 . 1 1 59 59 ARG N N 15 112.696 0.000 . 1 . . . . 45 ARG N . 25264 1 208 . 1 1 60 60 GLY H H 1 8.284 0.000 . 1 . . . . 46 GLY H . 25264 1 209 . 1 1 60 60 GLY CA C 13 45.917 0.000 . 1 . . . . 46 GLY Ca . 25264 1 210 . 1 1 60 60 GLY N N 15 115.787 0.000 . 1 . . . . 46 GLY N . 25264 1 211 . 1 1 61 61 LEU H H 1 8.304 0.000 . 1 . . . . 47 LEU H . 25264 1 212 . 1 1 61 61 LEU CA C 13 56.667 0.000 . 1 . . . . 47 LEU Ca . 25264 1 213 . 1 1 61 61 LEU CB C 13 42.055 0.000 . 1 . . . . 47 LEU Cb . 25264 1 214 . 1 1 61 61 LEU N N 15 121.178 0.000 . 1 . . . . 47 LEU N . 25264 1 215 . 1 1 62 62 ARG H H 1 8.242 0.000 . 1 . . . . 48 ARG H . 25264 1 216 . 1 1 62 62 ARG CA C 13 57.665 0.000 . 1 . . . . 48 ARG Ca . 25264 1 217 . 1 1 62 62 ARG N N 15 121.774 0.000 . 1 . . . . 48 ARG N . 25264 1 218 . 1 1 63 63 ALA H H 1 8.112 0.000 . 1 . . . . 49 ALA H . 25264 1 219 . 1 1 63 63 ALA CA C 13 53.809 0.000 . 1 . . . . 49 ALA Ca . 25264 1 220 . 1 1 63 63 ALA CB C 13 18.624 0.000 . 1 . . . . 49 ALA Cb . 25264 1 221 . 1 1 63 63 ALA N N 15 121.091 0.000 . 1 . . . . 49 ALA N . 25264 1 222 . 1 1 64 64 LYS H H 1 8.115 0.000 . 1 . . . . 50 LYS H . 25264 1 223 . 1 1 64 64 LYS CA C 13 57.732 0.000 . 1 . . . . 50 LYS Ca . 25264 1 224 . 1 1 64 64 LYS CB C 13 32.65 0.000 . 1 . . . . 50 LYS Cb . 25264 1 225 . 1 1 64 64 LYS N N 15 121.336 0.000 . 1 . . . . 50 LYS N . 25264 1 226 . 1 1 65 65 LEU H H 1 8.205 0.000 . 1 . . . . 51 LEU H . 25264 1 227 . 1 1 65 65 LEU CA C 13 56.263 0.000 . 1 . . . . 51 LEU Ca . 25264 1 228 . 1 1 65 65 LEU CB C 13 41.895 0.000 . 1 . . . . 51 LEU Cb . 25264 1 229 . 1 1 65 65 LEU N N 15 120.929 0.000 . 1 . . . . 51 LEU N . 25264 1 230 . 1 1 66 66 TYR H H 1 8.151 0.000 . 1 . . . . 52 TYR H . 25264 1 231 . 1 1 66 66 TYR CA C 13 58.921 0.000 . 1 . . . . 52 TYR Ca . 25264 1 232 . 1 1 66 66 TYR CB C 13 38.28 0.000 . 1 . . . . 52 TYR Cb . 25264 1 233 . 1 1 66 66 TYR N N 15 122.494 0.000 . 1 . . . . 52 TYR N . 25264 1 234 . 1 1 67 67 ALA H H 1 8.127 0.000 . 1 . . . . 53 ALA H . 25264 1 235 . 1 1 67 67 ALA CA C 13 53.634 0.000 . 1 . . . . 53 ALA Ca . 25264 1 236 . 1 1 67 67 ALA CB C 13 18.787 0.000 . 1 . . . . 53 ALA Cb . 25264 1 237 . 1 1 67 67 ALA N N 15 121.125 0.000 . 1 . . . . 53 ALA N . 25264 1 238 . 1 1 68 68 LYS H H 1 8.254 0.000 . 1 . . . . 54 LYS H . 25264 1 239 . 1 1 68 68 LYS CA C 13 57.588 0.000 . 1 . . . . 54 LYS Ca . 25264 1 240 . 1 1 68 68 LYS CB C 13 32.706 0.000 . 1 . . . . 54 LYS Cb . 25264 1 241 . 1 1 68 68 LYS N N 15 120.629 0.000 . 1 . . . . 54 LYS N . 25264 1 242 . 1 1 69 69 GLN H H 1 8.314 0.000 . 1 . . . . 55 GLN H . 25264 1 243 . 1 1 69 69 GLN CA C 13 57.084 0.000 . 1 . . . . 55 GLN Ca . 25264 1 244 . 1 1 69 69 GLN CB C 13 28.955 0.000 . 1 . . . . 55 GLN Cb . 25264 1 245 . 1 1 69 69 GLN N N 15 120.983 0.000 . 1 . . . . 55 GLN N . 25264 1 246 . 1 1 70 70 ARG H H 1 8.396 0.000 . 1 . . . . 56 ARG H . 25264 1 247 . 1 1 70 70 ARG CA C 13 56.811 0.000 . 1 . . . . 56 ARG Ca . 25264 1 248 . 1 1 70 70 ARG CB C 13 28.943 0.000 . 1 . . . . 56 ARG Cb . 25264 1 249 . 1 1 70 70 ARG N N 15 121.698 0.000 . 1 . . . . 56 ARG N . 25264 1 250 . 1 1 71 71 HIS H H 1 8.336 0.000 . 1 . . . . 57 HIS H . 25264 1 251 . 1 1 71 71 HIS CA C 13 57.103 0.000 . 1 . . . . 57 HIS Ca . 25264 1 252 . 1 1 71 71 HIS CB C 13 30.322 0.000 . 1 . . . . 57 HIS Cb . 25264 1 253 . 1 1 71 71 HIS N N 15 123.101 0.000 . 1 . . . . 57 HIS N . 25264 1 254 . 1 1 72 72 ALA H H 1 8.338 0.000 . 1 . . . . 58 ALA H . 25264 1 255 . 1 1 72 72 ALA CA C 13 53.282 0.000 . 1 . . . . 58 ALA Ca . 25264 1 256 . 1 1 72 72 ALA CB C 13 18.802 0.000 . 1 . . . . 58 ALA Cb . 25264 1 257 . 1 1 72 72 ALA N N 15 120.902 0.000 . 1 . . . . 58 ALA N . 25264 1 258 . 1 1 73 73 GLN H H 1 8.338 0.000 . 1 . . . . 59 GLN H . 25264 1 259 . 1 1 73 73 GLN CA C 13 56.519 0.000 . 1 . . . . 59 GLN Ca . 25264 1 260 . 1 1 73 73 GLN CB C 13 29.245 0.000 . 1 . . . . 59 GLN Cb . 25264 1 261 . 1 1 73 73 GLN N N 15 121.647 0.000 . 1 . . . . 59 GLN N . 25264 1 262 . 1 1 74 74 LYS H H 1 8.233 0.000 . 1 . . . . 60 LYS H . 25264 1 263 . 1 1 74 74 LYS CA C 13 57.325 0.000 . 1 . . . . 60 LYS Ca . 25264 1 264 . 1 1 74 74 LYS CB C 13 32.621 0.000 . 1 . . . . 60 LYS Cb . 25264 1 265 . 1 1 74 74 LYS N N 15 122.195 0.000 . 1 . . . . 60 LYS N . 25264 1 266 . 1 1 75 75 ILE H H 1 8.339 0.000 . 1 . . . . 61 ILE H . 25264 1 267 . 1 1 75 75 ILE CA C 13 61.781 0.000 . 1 . . . . 61 ILE Ca . 25264 1 268 . 1 1 75 75 ILE CB C 13 38.172 0.000 . 1 . . . . 61 ILE Cb . 25264 1 269 . 1 1 75 75 ILE N N 15 123.269 0.000 . 1 . . . . 61 ILE N . 25264 1 270 . 1 1 76 76 GLN H H 1 8.482 0.000 . 1 . . . . 62 GLN H . 25264 1 271 . 1 1 76 76 GLN CA C 13 56.161 0.000 . 1 . . . . 62 GLN Ca . 25264 1 272 . 1 1 76 76 GLN CB C 13 29.415 0.000 . 1 . . . . 62 GLN Cb . 25264 1 273 . 1 1 76 76 GLN N N 15 121.492 0.000 . 1 . . . . 62 GLN N . 25264 1 274 . 1 1 77 77 MET H H 1 8.516 0.000 . 1 . . . . 63 MET H . 25264 1 275 . 1 1 77 77 MET CA C 13 56.442 0.000 . 1 . . . . 63 MET Ca . 25264 1 276 . 1 1 77 77 MET CB C 13 29.926 0.000 . 1 . . . . 63 MET Cb . 25264 1 277 . 1 1 77 77 MET N N 15 120.264 0.000 . 1 . . . . 63 MET N . 25264 1 278 . 1 1 78 78 ARG H H 1 8.366 0.000 . 1 . . . . 64 ARG H . 25264 1 279 . 1 1 78 78 ARG CA C 13 56.58 0.000 . 1 . . . . 64 ARG Ca . 25264 1 280 . 1 1 78 78 ARG CB C 13 30.626 0.000 . 1 . . . . 64 ARG Cb . 25264 1 281 . 1 1 78 78 ARG N N 15 122.809 0.000 . 1 . . . . 64 ARG N . 25264 1 282 . 1 1 79 79 LYS H H 1 8.362 0.000 . 1 . . . . 65 LYS H . 25264 1 283 . 1 1 79 79 LYS CA C 13 56.646 0.000 . 1 . . . . 65 LYS Ca . 25264 1 284 . 1 1 79 79 LYS CB C 13 33.063 0.000 . 1 . . . . 65 LYS Cb . 25264 1 285 . 1 1 79 79 LYS N N 15 124.534 0.000 . 1 . . . . 65 LYS N . 25264 1 286 . 1 1 80 80 ALA H H 1 8.268 0.000 . 1 . . . . 66 ALA H . 25264 1 287 . 1 1 80 80 ALA CA C 13 53.177 0.000 . 1 . . . . 66 ALA Ca . 25264 1 288 . 1 1 80 80 ALA CB C 13 19.041 0.000 . 1 . . . . 66 ALA Cb . 25264 1 289 . 1 1 80 80 ALA N N 15 122.437 0.000 . 1 . . . . 66 ALA N . 25264 1 290 . 1 1 81 81 ILE H H 1 8.386 0.000 . 1 . . . . 67 ILE H . 25264 1 291 . 1 1 81 81 ILE CA C 13 61.307 0.000 . 1 . . . . 67 ILE Ca . 25264 1 292 . 1 1 81 81 ILE CB C 13 38.665 0.000 . 1 . . . . 67 ILE Cb . 25264 1 293 . 1 1 81 81 ILE N N 15 124.184 0.000 . 1 . . . . 67 ILE N . 25264 1 294 . 1 1 82 82 LYS H H 1 8.542 0.000 . 1 . . . . 68 LYS H . 25264 1 295 . 1 1 82 82 LYS CA C 13 56.388 0.000 . 1 . . . . 68 LYS Ca . 25264 1 296 . 1 1 82 82 LYS CB C 13 32.873 0.000 . 1 . . . . 68 LYS Cb . 25264 1 297 . 1 1 82 82 LYS N N 15 123.399 0.000 . 1 . . . . 68 LYS N . 25264 1 298 . 1 1 83 83 GLN H H 1 8.484 0.000 . 1 . . . . 69 GLN H . 25264 1 299 . 1 1 83 83 GLN CA C 13 56.231 0.000 . 1 . . . . 69 GLN Ca . 25264 1 300 . 1 1 83 83 GLN CB C 13 30.372 0.000 . 1 . . . . 69 GLN Cb . 25264 1 301 . 1 1 83 83 GLN N N 15 122.42 0.000 . 1 . . . . 69 GLN N . 25264 1 302 . 1 1 84 84 HIS H H 1 8.436 0.000 . 1 . . . . 70 HIS H . 25264 1 303 . 1 1 84 84 HIS CA C 13 56.114 0.000 . 1 . . . . 70 HIS Ca . 25264 1 304 . 1 1 84 84 HIS CB C 13 33.169 0.000 . 1 . . . . 70 HIS Cb . 25264 1 305 . 1 1 84 84 HIS N N 15 122.533 0.000 . 1 . . . . 70 HIS N . 25264 1 306 . 1 1 85 85 GLU H H 1 8.641 0.000 . 1 . . . . 71 GLU H . 25264 1 307 . 1 1 85 85 GLU CA C 13 56.494 0.000 . 1 . . . . 71 GLU Ca . 25264 1 308 . 1 1 85 85 GLU CB C 13 30.373 0.000 . 1 . . . . 71 GLU Cb . 25264 1 309 . 1 1 85 85 GLU N N 15 122.721 0.000 . 1 . . . . 71 GLU N . 25264 1 310 . 1 1 86 86 GLU H H 1 8.53 0.000 . 1 . . . . 72 GLU H . 25264 1 311 . 1 1 86 86 GLU CA C 13 56.61 0.000 . 1 . . . . 72 GLU Ca . 25264 1 312 . 1 1 86 86 GLU CB C 13 30.072 0.000 . 1 . . . . 72 GLU Cb . 25264 1 313 . 1 1 86 86 GLU N N 15 122.235 0.000 . 1 . . . . 72 GLU N . 25264 1 314 . 1 1 87 87 ARG H H 1 8.551 0.000 . 1 . . . . 73 ARG H . 25264 1 315 . 1 1 87 87 ARG CA C 13 56.214 0.000 . 1 . . . . 73 ARG Ca . 25264 1 316 . 1 1 87 87 ARG CB C 13 30.755 0.000 . 1 . . . . 73 ARG Cb . 25264 1 317 . 1 1 87 87 ARG N N 15 120.604 0.000 . 1 . . . . 73 ARG N . 25264 1 318 . 1 1 88 88 ASN H H 1 8.34 0.000 . 1 . . . . 74 ASN H . 25264 1 319 . 1 1 88 88 ASN CA C 13 57.922 0.000 . 1 . . . . 74 ASN Ca . 25264 1 320 . 1 1 88 88 ASN CB C 13 38.667 0.000 . 1 . . . . 74 ASN Cb . 25264 1 321 . 1 1 88 88 ASN N N 15 120.609 0.000 . 1 . . . . 74 ASN N . 25264 1 322 . 1 1 89 89 VAL H H 1 8.434 0.000 . 1 . . . . 75 VAL H . 25264 1 323 . 1 1 89 89 VAL CA C 13 62.494 0.000 . 1 . . . . 75 VAL Ca . 25264 1 324 . 1 1 89 89 VAL CB C 13 32.575 0.000 . 1 . . . . 75 VAL Cb . 25264 1 325 . 1 1 89 89 VAL N N 15 123.738 0.000 . 1 . . . . 75 VAL N . 25264 1 326 . 1 1 90 90 LYS H H 1 8.521 0.000 . 1 . . . . 76 LYS H . 25264 1 327 . 1 1 90 90 LYS CA C 13 56.544 0.000 . 1 . . . . 76 LYS Ca . 25264 1 328 . 1 1 90 90 LYS CB C 13 32.703 0.000 . 1 . . . . 76 LYS Cb . 25264 1 329 . 1 1 90 90 LYS N N 15 115.25 0.000 . 1 . . . . 76 LYS N . 25264 1 330 . 1 1 91 91 GLY H H 1 8.366 0.000 . 1 . . . . 77 GLY H . 25264 1 331 . 1 1 91 91 GLY CA C 13 44.979 0.000 . 1 . . . . 77 GLY Ca . 25264 1 332 . 1 1 91 91 GLY N N 15 116.037 0.000 . 1 . . . . 77 GLY N . 25264 1 333 . 1 1 92 92 ARG H H 1 8.222 0.000 . 1 . . . . 78 ARG H . 25264 1 334 . 1 1 92 92 ARG CA C 13 53.924 0.000 . 1 . . . . 78 ARG Ca . 25264 1 335 . 1 1 92 92 ARG CB C 13 30.132 0.000 . 1 . . . . 78 ARG Cb . 25264 1 336 . 1 1 92 92 ARG N N 15 121.767 0.000 . 1 . . . . 78 ARG N . 25264 1 337 . 1 1 93 93 PRO CA C 13 63.053 0.000 . 1 . . . . 79 PRO Ca . 25264 1 338 . 1 1 93 93 PRO CB C 13 32.044 0.000 . 1 . . . . 79 PRO Cb . 25264 1 339 . 1 1 94 94 ALA H H 1 8.536 0.000 . 1 . . . . 80 ALA H . 25264 1 340 . 1 1 94 94 ALA CA C 13 52.424 0.000 . 1 . . . . 80 ALA Ca . 25264 1 341 . 1 1 94 94 ALA CB C 13 19.114 0.000 . 1 . . . . 80 ALA Cb . 25264 1 342 . 1 1 94 94 ALA N N 15 121.976 0.000 . 1 . . . . 80 ALA N . 25264 1 343 . 1 1 95 95 GLU H H 1 8.466 0.000 . 1 . . . . 81 GLU H . 25264 1 344 . 1 1 95 95 GLU CA C 13 56.258 0.000 . 1 . . . . 81 GLU Ca . 25264 1 345 . 1 1 95 95 GLU CB C 13 30.361 0.000 . 1 . . . . 81 GLU Cb . 25264 1 346 . 1 1 95 95 GLU N N 15 121.693 0.000 . 1 . . . . 81 GLU N . 25264 1 347 . 1 1 96 96 LYS H H 1 8.493 0.000 . 1 . . . . 82 LYS H . 25264 1 348 . 1 1 96 96 LYS CA C 13 56.088 0.000 . 1 . . . . 82 LYS Ca . 25264 1 349 . 1 1 96 96 LYS CB C 13 33.085 0.000 . 1 . . . . 82 LYS Cb . 25264 1 350 . 1 1 96 96 LYS N N 15 123.007 0.000 . 1 . . . . 82 LYS N . 25264 1 351 . 1 1 97 97 GLU H H 1 8.518 0.000 . 1 . . . . 83 GLU H . 25264 1 352 . 1 1 97 97 GLU CA C 13 54.353 0.000 . 1 . . . . 83 GLU Ca . 25264 1 353 . 1 1 97 97 GLU CB C 13 29.174 0.000 . 1 . . . . 83 GLU Cb . 25264 1 354 . 1 1 97 97 GLU N N 15 123.364 0.000 . 1 . . . . 83 GLU N . 25264 1 stop_ save_