################################### # 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 50905 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'TCPTP residues 303-387 RK variant' _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 1H-15N HSQC' . . . 50905 1 2 '3D HNCA' . . . 50905 1 3 '3D HNCACB' . . . 50905 1 4 '3D HN(CO)CA' . . . 50905 1 5 '3D CBCA(CO)NH' . . . 50905 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 . . 50905 1 2 $software_2 . . 50905 1 3 $software_3 . . 50905 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 3 3 MET H H 1 8.396 0.020 . 1 . . . . . 3 MET H . 50905 1 2 . 1 . 1 3 3 MET CA C 13 55.872 0.3 . 1 . . . . . 3 MET CA . 50905 1 3 . 1 . 1 3 3 MET CB C 13 32.598 0.3 . 1 . . . . . 3 MET CB . 50905 1 4 . 1 . 1 3 3 MET N N 15 122.494 0.2 . 1 . . . . . 3 MET N . 50905 1 5 . 1 . 1 4 4 GLY H H 1 8.297 0.020 . 1 . . . . . 4 GLY H . 50905 1 6 . 1 . 1 4 4 GLY CA C 13 45.427 0.3 . 1 . . . . . 4 GLY CA . 50905 1 7 . 1 . 1 4 4 GLY N N 15 110.296 0.2 . 1 . . . . . 4 GLY N . 50905 1 8 . 1 . 1 5 5 SER H H 1 8.067 0.020 . 1 . . . . . 5 SER H . 50905 1 9 . 1 . 1 5 5 SER CA C 13 58.711 0.3 . 1 . . . . . 5 SER CA . 50905 1 10 . 1 . 1 5 5 SER CB C 13 63.99 0.3 . 1 . . . . . 5 SER CB . 50905 1 11 . 1 . 1 5 5 SER N N 15 115.538 0.2 . 1 . . . . . 5 SER N . 50905 1 12 . 1 . 1 7 7 SER H H 1 8.105 0.020 . 1 . . . . . 7 SER H . 50905 1 13 . 1 . 1 7 7 SER CA C 13 56.44 0.3 . 1 . . . . . 7 SER CA . 50905 1 14 . 1 . 1 7 7 SER CB C 13 63.536 0.3 . 1 . . . . . 7 SER CB . 50905 1 15 . 1 . 1 7 7 SER N N 15 118.514 0.2 . 1 . . . . . 7 SER N . 50905 1 16 . 1 . 1 9 9 ASN H H 1 8.245 0.020 . 1 . . . . . 9 ASN H . 50905 1 17 . 1 . 1 9 9 ASN CA C 13 53.545 0.3 . 1 . . . . . 9 ASN CA . 50905 1 18 . 1 . 1 9 9 ASN CB C 13 38.899 0.3 . 1 . . . . . 9 ASN CB . 50905 1 19 . 1 . 1 9 9 ASN N N 15 118.305 0.2 . 1 . . . . . 9 ASN N . 50905 1 20 . 1 . 1 10 10 LYS H H 1 8.029 0.020 . 1 . . . . . 10 LYS H . 50905 1 21 . 1 . 1 10 10 LYS CA C 13 56.694 0.3 . 1 . . . . . 10 LYS CA . 50905 1 22 . 1 . 1 10 10 LYS CB C 13 33.238 0.3 . 1 . . . . . 10 LYS CB . 50905 1 23 . 1 . 1 10 10 LYS N N 15 122.006 0.2 . 1 . . . . . 10 LYS N . 50905 1 24 . 1 . 1 11 11 ILE H H 1 8.03 0.020 . 1 . . . . . 11 ILE H . 50905 1 25 . 1 . 1 11 11 ILE CA C 13 61.663 0.3 . 1 . . . . . 11 ILE CA . 50905 1 26 . 1 . 1 11 11 ILE CB C 13 38.615 0.3 . 1 . . . . . 11 ILE CB . 50905 1 27 . 1 . 1 11 11 ILE N N 15 122.435 0.2 . 1 . . . . . 11 ILE N . 50905 1 28 . 1 . 1 12 12 MET H H 1 8.336 0.020 . 1 . . . . . 12 MET H . 50905 1 29 . 1 . 1 12 12 MET CA C 13 55.589 0.3 . 1 . . . . . 12 MET CA . 50905 1 30 . 1 . 1 12 12 MET CB C 13 32.881 0.3 . 1 . . . . . 12 MET CB . 50905 1 31 . 1 . 1 12 12 MET N N 15 124.755 0.2 . 1 . . . . . 12 MET N . 50905 1 32 . 1 . 1 13 13 THR H H 1 7.96 0.020 . 1 . . . . . 13 THR H . 50905 1 33 . 1 . 1 13 13 THR CA C 13 62.401 0.3 . 1 . . . . . 13 THR CA . 50905 1 34 . 1 . 1 13 13 THR CB C 13 70.064 0.3 . 1 . . . . . 13 THR CB . 50905 1 35 . 1 . 1 13 13 THR N N 15 115.388 0.2 . 1 . . . . . 13 THR N . 50905 1 36 . 1 . 1 14 14 GLU H H 1 8.23 0.020 . 1 . . . . . 14 GLU H . 50905 1 37 . 1 . 1 14 14 GLU CA C 13 56.327 0.3 . 1 . . . . . 14 GLU CA . 50905 1 38 . 1 . 1 14 14 GLU CB C 13 32.881 0.3 . 1 . . . . . 14 GLU CB . 50905 1 39 . 1 . 1 14 14 GLU N N 15 122.113 0.2 . 1 . . . . . 14 GLU N . 50905 1 40 . 1 . 1 15 15 LYS H H 1 8.236 0.020 . 1 . . . . . 15 LYS H . 50905 1 41 . 1 . 1 15 15 LYS CA C 13 57.235 0.3 . 1 . . . . . 15 LYS CA . 50905 1 42 . 1 . 1 15 15 LYS CB C 13 33.165 0.3 . 1 . . . . . 15 LYS CB . 50905 1 43 . 1 . 1 15 15 LYS N N 15 121.985 0.2 . 1 . . . . . 15 LYS N . 50905 1 44 . 1 . 1 16 16 TYR H H 1 8.129 0.020 . 1 . . . . . 16 TYR H . 50905 1 45 . 1 . 1 16 16 TYR CA C 13 58.37 0.3 . 1 . . . . . 16 TYR CA . 50905 1 46 . 1 . 1 16 16 TYR CB C 13 38.899 0.3 . 1 . . . . . 16 TYR CB . 50905 1 47 . 1 . 1 16 16 TYR N N 15 121.5 0.2 . 1 . . . . . 16 TYR N . 50905 1 48 . 1 . 1 17 17 ASN H H 1 8.176 0.020 . 1 . . . . . 17 ASN H . 50905 1 49 . 1 . 1 17 17 ASN CA C 13 53.261 0.3 . 1 . . . . . 17 ASN CA . 50905 1 50 . 1 . 1 17 17 ASN CB C 13 38.956 0.3 . 1 . . . . . 17 ASN CB . 50905 1 51 . 1 . 1 17 17 ASN N N 15 122 0.2 . 1 . . . . . 17 ASN N . 50905 1 52 . 1 . 1 18 18 GLY H H 1 7.524 0.020 . 1 . . . . . 18 GLY H . 50905 1 53 . 1 . 1 18 18 GLY CA C 13 45.768 0.3 . 1 . . . . . 18 GLY CA . 50905 1 54 . 1 . 1 18 18 GLY N N 15 108.438 0.2 . 1 . . . . . 18 GLY N . 50905 1 55 . 1 . 1 19 19 ASN H H 1 8.097 0.020 . 1 . . . . . 19 ASN H . 50905 1 56 . 1 . 1 19 19 ASN CA C 13 53.545 0.3 . 1 . . . . . 19 ASN CA . 50905 1 57 . 1 . 1 19 19 ASN CB C 13 38.956 0.3 . 1 . . . . . 19 ASN CB . 50905 1 58 . 1 . 1 19 19 ASN N N 15 118.136 0.2 . 1 . . . . . 19 ASN N . 50905 1 59 . 1 . 1 20 20 ARG H H 1 8.104 0.020 . 1 . . . . . 20 ARG H . 50905 1 60 . 1 . 1 20 20 ARG CA C 13 56.44 0.3 . 1 . . . . . 20 ARG CA . 50905 1 61 . 1 . 1 20 20 ARG CB C 13 30.781 0.3 . 1 . . . . . 20 ARG CB . 50905 1 62 . 1 . 1 20 20 ARG N N 15 121.246 0.2 . 1 . . . . . 20 ARG N . 50905 1 63 . 1 . 1 21 21 ILE H H 1 8.036 0.020 . 1 . . . . . 21 ILE H . 50905 1 64 . 1 . 1 21 21 ILE CA C 13 61.725 0.3 . 1 . . . . . 21 ILE CA . 50905 1 65 . 1 . 1 21 21 ILE CB C 13 33.165 0.3 . 1 . . . . . 21 ILE CB . 50905 1 66 . 1 . 1 21 21 ILE N N 15 122.182 0.2 . 1 . . . . . 21 ILE N . 50905 1 67 . 1 . 1 22 22 GLY H H 1 8.402 0.020 . 1 . . . . . 22 GLY H . 50905 1 68 . 1 . 1 22 22 GLY CA C 13 45.541 0.3 . 1 . . . . . 22 GLY CA . 50905 1 69 . 1 . 1 22 22 GLY N N 15 113.181 0.2 . 1 . . . . . 22 GLY N . 50905 1 70 . 1 . 1 23 23 LEU H H 1 7.989 0.020 . 1 . . . . . 23 LEU H . 50905 1 71 . 1 . 1 23 23 LEU CA C 13 55.589 0.3 . 1 . . . . . 23 LEU CA . 50905 1 72 . 1 . 1 23 23 LEU CB C 13 42.702 0.3 . 1 . . . . . 23 LEU CB . 50905 1 73 . 1 . 1 23 23 LEU N N 15 121.597 0.2 . 1 . . . . . 23 LEU N . 50905 1 74 . 1 . 1 24 24 GLU H H 1 8.382 0.020 . 1 . . . . . 24 GLU H . 50905 1 75 . 1 . 1 24 24 GLU CA C 13 57.292 0.3 . 1 . . . . . 24 GLU CA . 50905 1 76 . 1 . 1 24 24 GLU CB C 13 30.156 0.3 . 1 . . . . . 24 GLU CB . 50905 1 77 . 1 . 1 24 24 GLU N N 15 121.159 0.2 . 1 . . . . . 24 GLU N . 50905 1 78 . 1 . 1 25 25 GLU H H 1 8.342 0.020 . 1 . . . . . 25 GLU H . 50905 1 79 . 1 . 1 25 25 GLU CA C 13 57.405 0.3 . 1 . . . . . 25 GLU CA . 50905 1 80 . 1 . 1 25 25 GLU CB C 13 30.384 0.3 . 1 . . . . . 25 GLU CB . 50905 1 81 . 1 . 1 25 25 GLU N N 15 122.053 0.2 . 1 . . . . . 25 GLU N . 50905 1 82 . 1 . 1 26 26 GLU H H 1 8.252 0.020 . 1 . . . . . 26 GLU H . 50905 1 83 . 1 . 1 26 26 GLU CA C 13 57.235 0.3 . 1 . . . . . 26 GLU CA . 50905 1 84 . 1 . 1 26 26 GLU CB C 13 30.384 0.3 . 1 . . . . . 26 GLU CB . 50905 1 85 . 1 . 1 26 26 GLU N N 15 122.032 0.2 . 1 . . . . . 26 GLU N . 50905 1 86 . 1 . 1 27 27 LYS H H 1 8.126 0.020 . 1 . . . . . 27 LYS H . 50905 1 87 . 1 . 1 27 27 LYS CA C 13 56.667 0.3 . 1 . . . . . 27 LYS CA . 50905 1 88 . 1 . 1 27 27 LYS CB C 13 33.052 0.3 . 1 . . . . . 27 LYS CB . 50905 1 89 . 1 . 1 27 27 LYS N N 15 122.21 0.2 . 1 . . . . . 27 LYS N . 50905 1 90 . 1 . 1 28 28 LEU H H 1 8.161 0.020 . 1 . . . . . 28 LEU H . 50905 1 91 . 1 . 1 28 28 LEU CA C 13 55.418 0.3 . 1 . . . . . 28 LEU CA . 50905 1 92 . 1 . 1 28 28 LEU CB C 13 42.418 0.3 . 1 . . . . . 28 LEU CB . 50905 1 93 . 1 . 1 28 28 LEU N N 15 123.001 0.2 . 1 . . . . . 28 LEU N . 50905 1 94 . 1 . 1 29 29 THR H H 1 7.916 0.020 . 1 . . . . . 29 THR H . 50905 1 95 . 1 . 1 29 29 THR CA C 13 62.003 0.3 . 1 . . . . . 29 THR CA . 50905 1 96 . 1 . 1 29 29 THR CB C 13 70.291 0.3 . 1 . . . . . 29 THR CB . 50905 1 97 . 1 . 1 29 29 THR N N 15 113.563 0.2 . 1 . . . . . 29 THR N . 50905 1 98 . 1 . 1 30 30 GLY H H 1 8.21 0.020 . 1 . . . . . 30 GLY H . 50905 1 99 . 1 . 1 30 30 GLY CA C 13 45.541 0.3 . 1 . . . . . 30 GLY CA . 50905 1 100 . 1 . 1 30 30 GLY N N 15 110.527 0.2 . 1 . . . . . 30 GLY N . 50905 1 101 . 1 . 1 31 31 ASP H H 1 8.161 0.020 . 1 . . . . . 31 ASP H . 50905 1 102 . 1 . 1 31 31 ASP CA C 13 54.794 0.3 . 1 . . . . . 31 ASP CA . 50905 1 103 . 1 . 1 31 31 ASP CB C 13 41.34 0.3 . 1 . . . . . 31 ASP CB . 50905 1 104 . 1 . 1 31 31 ASP N N 15 120.592 0.2 . 1 . . . . . 31 ASP N . 50905 1 105 . 1 . 1 32 32 ARG H H 1 8.161 0.020 . 1 . . . . . 32 ARG H . 50905 1 106 . 1 . 1 32 32 ARG CA C 13 56.383 0.3 . 1 . . . . . 32 ARG CA . 50905 1 107 . 1 . 1 32 32 ARG CB C 13 30.781 0.3 . 1 . . . . . 32 ARG CB . 50905 1 108 . 1 . 1 32 32 ARG N N 15 120.726 0.2 . 1 . . . . . 32 ARG N . 50905 1 109 . 1 . 1 33 33 CYS H H 1 8.261 0.020 . 1 . . . . . 33 CYS H . 50905 1 110 . 1 . 1 33 33 CYS CA C 13 59.222 0.3 . 1 . . . . . 33 CYS CA . 50905 1 111 . 1 . 1 33 33 CYS CB C 13 28.113 0.3 . 1 . . . . . 33 CYS CB . 50905 1 112 . 1 . 1 33 33 CYS N N 15 120.059 0.2 . 1 . . . . . 33 CYS N . 50905 1 113 . 1 . 1 34 34 THR H H 1 8.107 0.020 . 1 . . . . . 34 THR H . 50905 1 114 . 1 . 1 34 34 THR CA C 13 62.401 0.3 . 1 . . . . . 34 THR CA . 50905 1 115 . 1 . 1 34 34 THR CB C 13 70.008 0.3 . 1 . . . . . 34 THR CB . 50905 1 116 . 1 . 1 34 34 THR N N 15 115.883 0.2 . 1 . . . . . 34 THR N . 50905 1 117 . 1 . 1 35 35 GLY H H 1 8.316 0.020 . 1 . . . . . 35 GLY H . 50905 1 118 . 1 . 1 35 35 GLY CA C 13 45.597 0.3 . 1 . . . . . 35 GLY CA . 50905 1 119 . 1 . 1 35 35 GLY N N 15 111.332 0.2 . 1 . . . . . 35 GLY N . 50905 1 120 . 1 . 1 36 36 LEU H H 1 7.926 0.020 . 1 . . . . . 36 LEU H . 50905 1 121 . 1 . 1 36 36 LEU CA C 13 55.645 0.3 . 1 . . . . . 36 LEU CA . 50905 1 122 . 1 . 1 36 36 LEU CB C 13 42.702 0.3 . 1 . . . . . 36 LEU CB . 50905 1 123 . 1 . 1 36 36 LEU N N 15 121.466 0.2 . 1 . . . . . 36 LEU N . 50905 1 124 . 1 . 1 37 37 SER H H 1 8.219 0.020 . 1 . . . . . 37 SER H . 50905 1 125 . 1 . 1 37 37 SER CA C 13 58.938 0.3 . 1 . . . . . 37 SER CA . 50905 1 126 . 1 . 1 37 37 SER CB C 13 63.99 0.3 . 1 . . . . . 37 SER CB . 50905 1 127 . 1 . 1 37 37 SER N N 15 116.469 0.2 . 1 . . . . . 37 SER N . 50905 1 128 . 1 . 1 38 38 SER H H 1 8.184 0.020 . 1 . . . . . 38 SER H . 50905 1 129 . 1 . 1 38 38 SER CA C 13 58.995 0.3 . 1 . . . . . 38 SER CA . 50905 1 130 . 1 . 1 38 38 SER CB C 13 63.933 0.3 . 1 . . . . . 38 SER CB . 50905 1 131 . 1 . 1 38 38 SER N N 15 117.835 0.2 . 1 . . . . . 38 SER N . 50905 1 132 . 1 . 1 39 39 LYS H H 1 8.082 0.020 . 1 . . . . . 39 LYS H . 50905 1 133 . 1 . 1 39 39 LYS CA C 13 56.837 0.3 . 1 . . . . . 39 LYS CA . 50905 1 134 . 1 . 1 39 39 LYS CB C 13 33.052 0.3 . 1 . . . . . 39 LYS CB . 50905 1 135 . 1 . 1 39 39 LYS N N 15 122.617 0.2 . 1 . . . . . 39 LYS N . 50905 1 136 . 1 . 1 40 40 MET H H 1 8.155 0.020 . 1 . . . . . 40 MET H . 50905 1 137 . 1 . 1 40 40 MET CA C 13 56.27 0.3 . 1 . . . . . 40 MET CA . 50905 1 138 . 1 . 1 40 40 MET CB C 13 32.881 0.3 . 1 . . . . . 40 MET CB . 50905 1 139 . 1 . 1 40 40 MET N N 15 121.119 0.2 . 1 . . . . . 40 MET N . 50905 1 140 . 1 . 1 41 41 GLN H H 1 8.212 0.020 . 1 . . . . . 41 GLN H . 50905 1 141 . 1 . 1 41 41 GLN CA C 13 56.383 0.3 . 1 . . . . . 41 GLN CA . 50905 1 142 . 1 . 1 41 41 GLN CB C 13 29.759 0.3 . 1 . . . . . 41 GLN CB . 50905 1 143 . 1 . 1 41 41 GLN N N 15 121.079 0.2 . 1 . . . . . 41 GLN N . 50905 1 144 . 1 . 1 42 42 ASP H H 1 8.263 0.020 . 1 . . . . . 42 ASP H . 50905 1 145 . 1 . 1 42 42 ASP CA C 13 55.134 0.3 . 1 . . . . . 42 ASP CA . 50905 1 146 . 1 . 1 42 42 ASP CB C 13 41.283 0.3 . 1 . . . . . 42 ASP CB . 50905 1 147 . 1 . 1 42 42 ASP N N 15 121.56 0.2 . 1 . . . . . 42 ASP N . 50905 1 148 . 1 . 1 43 43 THR H H 1 7.951 0.020 . 1 . . . . . 43 THR H . 50905 1 149 . 1 . 1 43 43 THR CA C 13 62.401 0.3 . 1 . . . . . 43 THR CA . 50905 1 150 . 1 . 1 43 43 THR CB C 13 70.064 0.3 . 1 . . . . . 43 THR CB . 50905 1 151 . 1 . 1 43 43 THR N N 15 114.037 0.2 . 1 . . . . . 43 THR N . 50905 1 152 . 1 . 1 44 44 MET H H 1 8.262 0.020 . 1 . . . . . 44 MET H . 50905 1 153 . 1 . 1 44 44 MET CA C 13 56.951 0.3 . 1 . . . . . 44 MET CA . 50905 1 154 . 1 . 1 44 44 MET CB C 13 30.554 0.3 . 1 . . . . . 44 MET CB . 50905 1 155 . 1 . 1 44 44 MET N N 15 123.181 0.2 . 1 . . . . . 44 MET N . 50905 1 156 . 1 . 1 46 46 GLU H H 1 8.265 0.020 . 1 . . . . . 46 GLU H . 50905 1 157 . 1 . 1 46 46 GLU CA C 13 57.235 0.3 . 1 . . . . . 46 GLU CA . 50905 1 158 . 1 . 1 46 46 GLU CB C 13 30.44 0.3 . 1 . . . . . 46 GLU CB . 50905 1 159 . 1 . 1 46 46 GLU N N 15 121.433 0.2 . 1 . . . . . 46 GLU N . 50905 1 160 . 1 . 1 47 47 ASN H H 1 8.333 0.020 . 1 . . . . . 47 ASN H . 50905 1 161 . 1 . 1 47 47 ASN CA C 13 53.658 0.3 . 1 . . . . . 47 ASN CA . 50905 1 162 . 1 . 1 47 47 ASN CB C 13 39.126 0.3 . 1 . . . . . 47 ASN CB . 50905 1 163 . 1 . 1 47 47 ASN N N 15 119.425 0.2 . 1 . . . . . 47 ASN N . 50905 1 164 . 1 . 1 48 48 SER H H 1 8.111 0.020 . 1 . . . . . 48 SER H . 50905 1 165 . 1 . 1 48 48 SER CA C 13 59.619 0.3 . 1 . . . . . 48 SER CA . 50905 1 166 . 1 . 1 48 48 SER CB C 13 63.877 0.3 . 1 . . . . . 48 SER CB . 50905 1 167 . 1 . 1 48 48 SER N N 15 116.4 0.2 . 1 . . . . . 48 SER N . 50905 1 168 . 1 . 1 49 49 GLU H H 1 8.381 0.020 . 1 . . . . . 49 GLU H . 50905 1 169 . 1 . 1 49 49 GLU CA C 13 58.313 0.3 . 1 . . . . . 49 GLU CA . 50905 1 170 . 1 . 1 49 49 GLU CB C 13 29.929 0.3 . 1 . . . . . 49 GLU CB . 50905 1 171 . 1 . 1 49 49 GLU N N 15 122.58 0.2 . 1 . . . . . 49 GLU N . 50905 1 172 . 1 . 1 50 50 SER H H 1 8.111 0.020 . 1 . . . . . 50 SER H . 50905 1 173 . 1 . 1 50 50 SER CA C 13 60.3 0.3 . 1 . . . . . 50 SER CA . 50905 1 174 . 1 . 1 50 50 SER CB C 13 63.536 0.3 . 1 . . . . . 50 SER CB . 50905 1 175 . 1 . 1 50 50 SER N N 15 115.742 0.2 . 1 . . . . . 50 SER N . 50905 1 176 . 1 . 1 51 51 ALA H H 1 8.045 0.020 . 1 . . . . . 51 ALA H . 50905 1 177 . 1 . 1 51 51 ALA CA C 13 54.68 0.3 . 1 . . . . . 51 ALA CA . 50905 1 178 . 1 . 1 51 51 ALA CB C 13 18.803 0.3 . 1 . . . . . 51 ALA CB . 50905 1 179 . 1 . 1 51 51 ALA N N 15 125.135 0.2 . 1 . . . . . 51 ALA N . 50905 1 180 . 1 . 1 52 52 LEU H H 1 7.814 0.020 . 1 . . . . . 52 LEU H . 50905 1 181 . 1 . 1 52 52 LEU CA C 13 57.348 0.3 . 1 . . . . . 52 LEU CA . 50905 1 182 . 1 . 1 52 52 LEU CB C 13 42.021 0.3 . 1 . . . . . 52 LEU CB . 50905 1 183 . 1 . 1 52 52 LEU N N 15 119.618 0.2 . 1 . . . . . 52 LEU N . 50905 1 184 . 1 . 1 53 53 ARG H H 1 7.76 0.020 . 1 . . . . . 53 ARG H . 50905 1 185 . 1 . 1 53 53 ARG CA C 13 58.2 0.3 . 1 . . . . . 53 ARG CA . 50905 1 186 . 1 . 1 53 53 ARG CB C 13 30.384 0.3 . 1 . . . . . 53 ARG CB . 50905 1 187 . 1 . 1 53 53 ARG N N 15 118.885 0.2 . 1 . . . . . 53 ARG N . 50905 1 188 . 1 . 1 54 54 LYS H H 1 7.814 0.020 . 1 . . . . . 54 LYS H . 50905 1 189 . 1 . 1 54 54 LYS CA C 13 58.2 0.3 . 1 . . . . . 54 LYS CA . 50905 1 190 . 1 . 1 54 54 LYS CB C 13 33.052 0.3 . 1 . . . . . 54 LYS CB . 50905 1 191 . 1 . 1 54 54 LYS N N 15 120.345 0.2 . 1 . . . . . 54 LYS N . 50905 1 192 . 1 . 1 55 55 ARG H H 1 7.821 0.020 . 1 . . . . . 55 ARG H . 50905 1 193 . 1 . 1 55 55 ARG CA C 13 58.143 0.3 . 1 . . . . . 55 ARG CA . 50905 1 194 . 1 . 1 55 55 ARG CB C 13 30.611 0.3 . 1 . . . . . 55 ARG CB . 50905 1 195 . 1 . 1 55 55 ARG N N 15 120.619 0.2 . 1 . . . . . 55 ARG N . 50905 1 196 . 1 . 1 56 56 ILE H H 1 7.95 0.020 . 1 . . . . . 56 ILE H . 50905 1 197 . 1 . 1 56 56 ILE CA C 13 63.139 0.3 . 1 . . . . . 56 ILE CA . 50905 1 198 . 1 . 1 56 56 ILE CB C 13 38.615 0.3 . 1 . . . . . 56 ILE CB . 50905 1 199 . 1 . 1 56 56 ILE N N 15 120.732 0.2 . 1 . . . . . 56 ILE N . 50905 1 200 . 1 . 1 57 57 ARG H H 1 7.963 0.020 . 1 . . . . . 57 ARG H . 50905 1 201 . 1 . 1 57 57 ARG CA C 13 57.859 0.3 . 1 . . . . . 57 ARG CA . 50905 1 202 . 1 . 1 57 57 ARG CB C 13 30.838 0.3 . 1 . . . . . 57 ARG CB . 50905 1 203 . 1 . 1 57 57 ARG N N 15 122.54 0.2 . 1 . . . . . 57 ARG N . 50905 1 204 . 1 . 1 60 60 ARG H H 1 8.027 0.020 . 1 . . . . . 60 ARG H . 50905 1 205 . 1 . 1 60 60 ARG CA C 13 57.575 0.3 . 1 . . . . . 60 ARG CA . 50905 1 206 . 1 . 1 60 60 ARG CB C 13 30.611 0.3 . 1 . . . . . 60 ARG CB . 50905 1 207 . 1 . 1 60 60 ARG N N 15 121.061 0.2 . 1 . . . . . 60 ARG N . 50905 1 208 . 1 . 1 62 62 ALA H H 1 7.997 0.020 . 1 . . . . . 62 ALA H . 50905 1 209 . 1 . 1 62 62 ALA CA C 13 53.375 0.3 . 1 . . . . . 62 ALA CA . 50905 1 210 . 1 . 1 62 62 ALA CB C 13 19.314 0.3 . 1 . . . . . 62 ALA CB . 50905 1 211 . 1 . 1 62 62 ALA N N 15 124.048 0.2 . 1 . . . . . 62 ALA N . 50905 1 212 . 1 . 1 63 63 THR H H 1 8.073 0.020 . 1 . . . . . 63 THR H . 50905 1 213 . 1 . 1 63 63 THR CA C 13 63.025 0.3 . 1 . . . . . 63 THR CA . 50905 1 214 . 1 . 1 63 63 THR CB C 13 70.008 0.3 . 1 . . . . . 63 THR CB . 50905 1 215 . 1 . 1 63 63 THR N N 15 113.55 0.2 . 1 . . . . . 63 THR N . 50905 1 216 . 1 . 1 64 64 THR H H 1 8.055 0.020 . 1 . . . . . 64 THR H . 50905 1 217 . 1 . 1 64 64 THR CA C 13 64.217 0.3 . 1 . . . . . 64 THR CA . 50905 1 218 . 1 . 1 64 64 THR CB C 13 69.837 0.3 . 1 . . . . . 64 THR CB . 50905 1 219 . 1 . 1 64 64 THR N N 15 116.961 0.2 . 1 . . . . . 64 THR N . 50905 1 220 . 1 . 1 65 65 ALA H H 1 8.113 0.020 . 1 . . . . . 65 ALA H . 50905 1 221 . 1 . 1 65 65 ALA CA C 13 54.169 0.3 . 1 . . . . . 65 ALA CA . 50905 1 222 . 1 . 1 65 65 ALA CB C 13 18.803 0.3 . 1 . . . . . 65 ALA CB . 50905 1 223 . 1 . 1 65 65 ALA N N 15 124.622 0.2 . 1 . . . . . 65 ALA N . 50905 1 224 . 1 . 1 66 66 GLN H H 1 8.001 0.020 . 1 . . . . . 66 GLN H . 50905 1 225 . 1 . 1 66 66 GLN CA C 13 57.632 0.3 . 1 . . . . . 66 GLN CA . 50905 1 226 . 1 . 1 66 66 GLN CB C 13 29.135 0.3 . 1 . . . . . 66 GLN CB . 50905 1 227 . 1 . 1 66 66 GLN N N 15 119.015 0.2 . 1 . . . . . 66 GLN N . 50905 1 228 . 1 . 1 68 68 VAL H H 1 7.991 0.020 . 1 . . . . . 68 VAL H . 50905 1 229 . 1 . 1 68 68 VAL CA C 13 64.785 0.3 . 1 . . . . . 68 VAL CA . 50905 1 230 . 1 . 1 68 68 VAL CB C 13 32.711 0.3 . 1 . . . . . 68 VAL CB . 50905 1 231 . 1 . 1 68 68 VAL N N 15 121.025 0.2 . 1 . . . . . 68 VAL N . 50905 1 232 . 1 . 1 70 70 GLN H H 1 8.081 0.020 . 1 . . . . . 70 GLN H . 50905 1 233 . 1 . 1 70 70 GLN CA C 13 57.008 0.3 . 1 . . . . . 70 GLN CA . 50905 1 234 . 1 . 1 70 70 GLN CB C 13 32.711 0.3 . 1 . . . . . 70 GLN CB . 50905 1 235 . 1 . 1 70 70 GLN N N 15 120.652 0.2 . 1 . . . . . 70 GLN N . 50905 1 236 . 1 . 1 71 71 MET H H 1 8.115 0.020 . 1 . . . . . 71 MET H . 50905 1 237 . 1 . 1 71 71 MET CA C 13 56.592 0.3 . 1 . . . . . 71 MET CA . 50905 1 238 . 1 . 1 71 71 MET CB C 13 30.801 0.3 . 1 . . . . . 71 MET CB . 50905 1 239 . 1 . 1 71 71 MET N N 15 120.647 0.2 . 1 . . . . . 71 MET N . 50905 1 240 . 1 . 1 72 72 LYS H H 1 8.117 0.020 . 1 . . . . . 72 LYS H . 50905 1 241 . 1 . 1 72 72 LYS CA C 13 56.667 0.3 . 1 . . . . . 72 LYS CA . 50905 1 242 . 1 . 1 72 72 LYS CB C 13 30.384 0.3 . 1 . . . . . 72 LYS CB . 50905 1 243 . 1 . 1 72 72 LYS N N 15 122.024 0.2 . 1 . . . . . 72 LYS N . 50905 1 244 . 1 . 1 73 73 GLN H H 1 8.262 0.020 . 1 . . . . . 73 GLN H . 50905 1 245 . 1 . 1 73 73 GLN CA C 13 54.226 0.3 . 1 . . . . . 73 GLN CA . 50905 1 246 . 1 . 1 73 73 GLN CB C 13 30.338 0.3 . 1 . . . . . 73 GLN CB . 50905 1 247 . 1 . 1 73 73 GLN N N 15 123.844 0.2 . 1 . . . . . 73 GLN N . 50905 1 248 . 1 . 1 76 76 ARG H H 1 7.922 0.020 . 1 . . . . . 76 ARG H . 50905 1 249 . 1 . 1 76 76 ARG CA C 13 56.894 0.3 . 1 . . . . . 76 ARG CA . 50905 1 250 . 1 . 1 76 76 ARG CB C 13 30.781 0.3 . 1 . . . . . 76 ARG CB . 50905 1 251 . 1 . 1 76 76 ARG N N 15 121.186 0.2 . 1 . . . . . 76 ARG N . 50905 1 252 . 1 . 1 77 77 LYS H H 1 8.007 0.020 . 1 . . . . . 77 LYS H . 50905 1 253 . 1 . 1 77 77 LYS CA C 13 57.575 0.3 . 1 . . . . . 77 LYS CA . 50905 1 254 . 1 . 1 77 77 LYS CB C 13 32.709 0.3 . 1 . . . . . 77 LYS CB . 50905 1 255 . 1 . 1 77 77 LYS N N 15 121.265 0.2 . 1 . . . . . 77 LYS N . 50905 1 256 . 1 . 1 78 78 ARG H H 1 8.039 0.020 . 1 . . . . . 78 ARG H . 50905 1 257 . 1 . 1 78 78 ARG CA C 13 57.519 0.3 . 1 . . . . . 78 ARG CA . 50905 1 258 . 1 . 1 78 78 ARG CB C 13 30.627 0.3 . 1 . . . . . 78 ARG CB . 50905 1 259 . 1 . 1 78 78 ARG N N 15 121.241 0.2 . 1 . . . . . 78 ARG N . 50905 1 260 . 1 . 1 79 79 LYS H H 1 8.231 0.020 . 1 . . . . . 79 LYS H . 50905 1 261 . 1 . 1 79 79 LYS CA C 13 56.327 0.3 . 1 . . . . . 79 LYS CA . 50905 1 262 . 1 . 1 79 79 LYS CB C 13 32.998 0.3 . 1 . . . . . 79 LYS CB . 50905 1 263 . 1 . 1 79 79 LYS N N 15 121.154 0.2 . 1 . . . . . 79 LYS N . 50905 1 264 . 1 . 1 80 80 ARG H H 1 8.022 0.020 . 1 . . . . . 80 ARG H . 50905 1 265 . 1 . 1 80 80 ARG CA C 13 56.592 0.3 . 1 . . . . . 80 ARG CA . 50905 1 266 . 1 . 1 80 80 ARG CB C 13 29.182 0.3 . 1 . . . . . 80 ARG CB . 50905 1 267 . 1 . 1 80 80 ARG N N 15 122.177 0.2 . 1 . . . . . 80 ARG N . 50905 1 268 . 1 . 1 81 81 LYS H H 1 8.041 0.020 . 1 . . . . . 81 LYS H . 50905 1 269 . 1 . 1 81 81 LYS CA C 13 58.257 0.3 . 1 . . . . . 81 LYS CA . 50905 1 270 . 1 . 1 81 81 LYS CB C 13 33.114 0.3 . 1 . . . . . 81 LYS CB . 50905 1 271 . 1 . 1 81 81 LYS N N 15 121.867 0.2 . 1 . . . . . 81 LYS N . 50905 1 272 . 1 . 1 82 82 ARG H H 1 8.028 0.020 . 1 . . . . . 82 ARG H . 50905 1 273 . 1 . 1 82 82 ARG CA C 13 57.292 0.3 . 1 . . . . . 82 ARG CA . 50905 1 274 . 1 . 1 82 82 ARG CB C 13 29.135 0.3 . 1 . . . . . 82 ARG CB . 50905 1 275 . 1 . 1 82 82 ARG N N 15 119.814 0.2 . 1 . . . . . 82 ARG N . 50905 1 276 . 1 . 1 83 83 LYS H H 1 8.176 0.020 . 1 . . . . . 83 LYS H . 50905 1 277 . 1 . 1 83 83 LYS CA C 13 56.419 0.3 . 1 . . . . . 83 LYS CA . 50905 1 278 . 1 . 1 83 83 LYS CB C 13 29.078 0.3 . 1 . . . . . 83 LYS CB . 50905 1 279 . 1 . 1 83 83 LYS N N 15 120.385 0.2 . 1 . . . . . 83 LYS N . 50905 1 280 . 1 . 1 84 84 ARG H H 1 8.024 0.020 . 1 . . . . . 84 ARG H . 50905 1 281 . 1 . 1 84 84 ARG CA C 13 56.939 0.3 . 1 . . . . . 84 ARG CA . 50905 1 282 . 1 . 1 84 84 ARG CB C 13 30.916 0.3 . 1 . . . . . 84 ARG CB . 50905 1 283 . 1 . 1 84 84 ARG N N 15 121.85 0.2 . 1 . . . . . 84 ARG N . 50905 1 284 . 1 . 1 86 86 ARG H H 1 8.295 0.020 . 1 . . . . . 86 ARG H . 50905 1 285 . 1 . 1 86 86 ARG CA C 13 56.29 0.3 . 1 . . . . . 86 ARG CA . 50905 1 286 . 1 . 1 86 86 ARG CB C 13 31.122 0.3 . 1 . . . . . 86 ARG CB . 50905 1 287 . 1 . 1 86 86 ARG N N 15 121.273 0.2 . 1 . . . . . 86 ARG N . 50905 1 288 . 1 . 1 87 87 LEU H H 1 8.332 0.020 . 1 . . . . . 87 LEU H . 50905 1 289 . 1 . 1 87 87 LEU CA C 13 56.099 0.3 . 1 . . . . . 87 LEU CA . 50905 1 290 . 1 . 1 87 87 LEU CB C 13 42.532 0.3 . 1 . . . . . 87 LEU CB . 50905 1 291 . 1 . 1 87 87 LEU N N 15 123.828 0.2 . 1 . . . . . 87 LEU N . 50905 1 292 . 1 . 1 88 88 THR H H 1 7.761 0.020 . 1 . . . . . 88 THR H . 50905 1 293 . 1 . 1 88 88 THR CA C 13 61.776 0.3 . 1 . . . . . 88 THR CA . 50905 1 294 . 1 . 1 88 88 THR CB C 13 70.178 0.3 . 1 . . . . . 88 THR CB . 50905 1 295 . 1 . 1 88 88 THR N N 15 112.319 0.2 . 1 . . . . . 88 THR N . 50905 1 296 . 1 . 1 89 89 ASP H H 1 8.147 0.020 . 1 . . . . . 89 ASP H . 50905 1 297 . 1 . 1 89 89 ASP CA C 13 55.021 0.3 . 1 . . . . . 89 ASP CA . 50905 1 298 . 1 . 1 89 89 ASP CB C 13 41.226 0.3 . 1 . . . . . 89 ASP CB . 50905 1 299 . 1 . 1 89 89 ASP N N 15 122.614 0.2 . 1 . . . . . 89 ASP N . 50905 1 300 . 1 . 1 90 90 THR H H 1 7.557 0.020 . 1 . . . . . 90 THR H . 50905 1 301 . 1 . 1 90 90 THR CA C 13 63.366 0.3 . 1 . . . . . 90 THR CA . 50905 1 302 . 1 . 1 90 90 THR CB C 13 71.086 0.3 . 1 . . . . . 90 THR CB . 50905 1 303 . 1 . 1 90 90 THR N N 15 118.387 0.2 . 1 . . . . . 90 THR N . 50905 1 stop_ save_