################################### # 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 15141 _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 '3D HNCACB' . . . 15141 1 2 '3D CBCA(CO)NH' . . . 15141 1 3 '3D HNCO' . . . 15141 1 4 '3D C(CO)NH' . . . 15141 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 3 3 ALA C C 13 177.55 0.2 . . . . . . 3 ALA C . 15141 1 2 . 1 1 3 3 ALA CA C 13 52.38 0.2 . . . . . . 3 ALA CA . 15141 1 3 . 1 1 3 3 ALA CB C 13 19.23 0.2 . . . . . . 3 ALA CB . 15141 1 4 . 1 1 4 4 LYS H H 1 8.37 0.01 . . . . . . 4 LYS H . 15141 1 5 . 1 1 4 4 LYS C C 13 176.54 0.2 . . . . . . 4 LYS C . 15141 1 6 . 1 1 4 4 LYS CA C 13 56.39 0.2 . . . . . . 4 LYS CA . 15141 1 7 . 1 1 4 4 LYS CB C 13 33.02 0.2 . . . . . . 4 LYS CB . 15141 1 8 . 1 1 4 4 LYS N N 15 121.57 0.1 . . . . . . 4 LYS N . 15141 1 9 . 1 1 5 5 ARG CB C 13 31.13 0.2 . . . . . . 5 ARG CB . 15141 1 10 . 1 1 6 6 SER H H 1 8.42 0.01 . . . . . . 6 SER H . 15141 1 11 . 1 1 6 6 SER CA C 13 58.08 0.2 . . . . . . 6 SER CA . 15141 1 12 . 1 1 6 6 SER CB C 13 63.88 0.2 . . . . . . 6 SER CB . 15141 1 13 . 1 1 6 6 SER N N 15 117.70 0.1 . . . . . . 6 SER N . 15141 1 14 . 1 1 8 8 GLN H H 1 8.39 0.01 . . . . . . 8 GLN H . 15141 1 15 . 1 1 8 8 GLN C C 13 175.28 0.2 . . . . . . 8 GLN C . 15141 1 16 . 1 1 8 8 GLN CA C 13 55.84 0.2 . . . . . . 8 GLN CA . 15141 1 17 . 1 1 8 8 GLN CB C 13 29.57 0.2 . . . . . . 8 GLN CB . 15141 1 18 . 1 1 8 8 GLN N N 15 122.22 0.1 . . . . . . 8 GLN N . 15141 1 19 . 1 1 9 9 ALA H H 1 8.40 0.01 . . . . . . 9 ALA H . 15141 1 20 . 1 1 9 9 ALA C C 13 177.44 0.2 . . . . . . 9 ALA C . 15141 1 21 . 1 1 9 9 ALA CA C 13 52.65 0.2 . . . . . . 9 ALA CA . 15141 1 22 . 1 1 9 9 ALA CB C 13 19.33 0.2 . . . . . . 9 ALA CB . 15141 1 23 . 1 1 9 9 ALA N N 15 126.29 0.1 . . . . . . 9 ALA N . 15141 1 24 . 1 1 10 10 ILE H H 1 8.18 0.01 . . . . . . 10 ILE H . 15141 1 25 . 1 1 10 10 ILE C C 13 176.06 0.2 . . . . . . 10 ILE C . 15141 1 26 . 1 1 10 10 ILE CA C 13 61.10 0.2 . . . . . . 10 ILE CA . 15141 1 27 . 1 1 10 10 ILE CB C 13 38.86 0.2 . . . . . . 10 ILE CB . 15141 1 28 . 1 1 10 10 ILE N N 15 121.04 0.1 . . . . . . 10 ILE N . 15141 1 29 . 1 1 11 11 ILE H H 1 8.29 0.01 . . . . . . 11 ILE H . 15141 1 30 . 1 1 11 11 ILE C C 13 176.10 0.2 . . . . . . 11 ILE C . 15141 1 31 . 1 1 11 11 ILE CA C 13 60.62 0.2 . . . . . . 11 ILE CA . 15141 1 32 . 1 1 11 11 ILE CB C 13 38.53 0.2 . . . . . . 11 ILE CB . 15141 1 33 . 1 1 11 11 ILE N N 15 126.20 0.1 . . . . . . 11 ILE N . 15141 1 34 . 1 1 12 12 MET H H 1 8.52 0.01 . . . . . . 12 MET H . 15141 1 35 . 1 1 12 12 MET C C 13 176.17 0.2 . . . . . . 12 MET C . 15141 1 36 . 1 1 12 12 MET CA C 13 55.22 0.2 . . . . . . 12 MET CA . 15141 1 37 . 1 1 12 12 MET CB C 13 33.00 0.2 . . . . . . 12 MET CB . 15141 1 38 . 1 1 12 12 MET N N 15 125.63 0.1 . . . . . . 12 MET N . 15141 1 39 . 1 1 13 13 SER H H 1 8.40 0.01 . . . . . . 13 SER H . 15141 1 40 . 1 1 13 13 SER C C 13 174.89 0.2 . . . . . . 13 SER C . 15141 1 41 . 1 1 13 13 SER CA C 13 58.43 0.2 . . . . . . 13 SER CA . 15141 1 42 . 1 1 13 13 SER CB C 13 63.83 0.2 . . . . . . 13 SER CB . 15141 1 43 . 1 1 13 13 SER N N 15 117.63 0.1 . . . . . . 13 SER N . 15141 1 44 . 1 1 14 14 THR H H 1 8.24 0.01 . . . . . . 14 THR H . 15141 1 45 . 1 1 14 14 THR C C 13 174.61 0.2 . . . . . . 14 THR C . 15141 1 46 . 1 1 14 14 THR CA C 13 61.95 0.2 . . . . . . 14 THR CA . 15141 1 47 . 1 1 14 14 THR CB C 13 69.54 0.2 . . . . . . 14 THR CB . 15141 1 48 . 1 1 14 14 THR N N 15 115.94 0.1 . . . . . . 14 THR N . 15141 1 49 . 1 1 15 15 SER H H 1 8.28 0.01 . . . . . . 15 SER H . 15141 1 50 . 1 1 15 15 SER C C 13 176.08 0.2 . . . . . . 15 SER C . 15141 1 51 . 1 1 15 15 SER CA C 13 58.38 0.2 . . . . . . 15 SER CA . 15141 1 52 . 1 1 15 15 SER CB C 13 63.78 0.2 . . . . . . 15 SER CB . 15141 1 53 . 1 1 15 15 SER N N 15 118.00 0.1 . . . . . . 15 SER N . 15141 1 54 . 1 1 16 16 LEU H H 1 8.18 0.01 . . . . . . 16 LEU H . 15141 1 55 . 1 1 16 16 LEU C C 13 177.03 0.2 . . . . . . 16 LEU C . 15141 1 56 . 1 1 16 16 LEU CA C 13 55.30 0.2 . . . . . . 16 LEU CA . 15141 1 57 . 1 1 16 16 LEU CB C 13 42.43 0.2 . . . . . . 16 LEU CB . 15141 1 58 . 1 1 16 16 LEU N N 15 124.18 0.1 . . . . . . 16 LEU N . 15141 1 59 . 1 1 17 17 ARG H H 1 8.29 0.01 . . . . . . 17 ARG H . 15141 1 60 . 1 1 17 17 ARG CA C 13 56.00 0.2 . . . . . . 17 ARG CA . 15141 1 61 . 1 1 17 17 ARG CB C 13 30.69 0.2 . . . . . . 17 ARG CB . 15141 1 62 . 1 1 17 17 ARG N N 15 122.50 0.1 . . . . . . 17 ARG N . 15141 1 63 . 1 1 18 18 VAL H H 1 8.16 0.01 . . . . . . 18 VAL H . 15141 1 64 . 1 1 18 18 VAL C C 13 175.90 0.2 . . . . . . 18 VAL C . 15141 1 65 . 1 1 18 18 VAL CA C 13 61.85 0.2 . . . . . . 18 VAL CA . 15141 1 66 . 1 1 18 18 VAL CB C 13 33.18 0.2 . . . . . . 18 VAL CB . 15141 1 67 . 1 1 18 18 VAL N N 15 121.78 0.1 . . . . . . 18 VAL N . 15141 1 68 . 1 1 19 19 SER H H 1 8.48 0.01 . . . . . . 19 SER H . 15141 1 69 . 1 1 19 19 SER C C 13 174.77 0.2 . . . . . . 19 SER C . 15141 1 70 . 1 1 19 19 SER CA C 13 56.36 0.2 . . . . . . 19 SER CA . 15141 1 71 . 1 1 19 19 SER CB C 13 63.24 0.2 . . . . . . 19 SER CB . 15141 1 72 . 1 1 19 19 SER N N 15 121.60 0.1 . . . . . . 19 SER N . 15141 1 73 . 1 1 20 20 PRO C C 13 176.74 0.2 . . . . . . 20 PRO C . 15141 1 74 . 1 1 20 20 PRO CA C 13 63.32 0.2 . . . . . . 20 PRO CA . 15141 1 75 . 1 1 20 20 PRO CB C 13 32.28 0.2 . . . . . . 20 PRO CB . 15141 1 76 . 1 1 21 21 SER H H 1 8.31 0.01 . . . . . . 21 SER H . 15141 1 77 . 1 1 21 21 SER C C 13 176.77 0.2 . . . . . . 21 SER C . 15141 1 78 . 1 1 21 21 SER CA C 13 58.07 0.2 . . . . . . 21 SER CA . 15141 1 79 . 1 1 21 21 SER CB C 13 63.94 0.2 . . . . . . 21 SER CB . 15141 1 80 . 1 1 21 21 SER N N 15 115.73 0.1 . . . . . . 21 SER N . 15141 1 81 . 1 1 22 22 ILE H H 1 8.07 0.01 . . . . . . 22 ILE H . 15141 1 82 . 1 1 22 22 ILE C C 13 175.94 0.2 . . . . . . 22 ILE C . 15141 1 83 . 1 1 22 22 ILE N N 15 122.36 0.1 . . . . . . 22 ILE N . 15141 1 84 . 1 1 23 23 HIS H H 1 8.48 0.01 . . . . . . 23 HIS H . 15141 1 85 . 1 1 23 23 HIS C C 13 174.74 0.2 . . . . . . 23 HIS C . 15141 1 86 . 1 1 23 23 HIS CA C 13 55.46 0.2 . . . . . . 23 HIS CA . 15141 1 87 . 1 1 23 23 HIS CB C 13 29.45 0.2 . . . . . . 23 HIS CB . 15141 1 88 . 1 1 23 23 HIS N N 15 121.92 0.1 . . . . . . 23 HIS N . 15141 1 89 . 1 1 24 24 GLY H H 1 8.29 0.01 . . . . . . 24 GLY H . 15141 1 90 . 1 1 24 24 GLY C C 13 173.35 0.2 . . . . . . 24 GLY C . 15141 1 91 . 1 1 24 24 GLY CA C 13 45.05 0.2 . . . . . . 24 GLY CA . 15141 1 92 . 1 1 24 24 GLY N N 15 109.83 0.1 . . . . . . 24 GLY N . 15141 1 93 . 1 1 25 25 TYR H H 1 8.10 0.01 . . . . . . 25 TYR H . 15141 1 94 . 1 1 25 25 TYR C C 13 175.37 0.2 . . . . . . 25 TYR C . 15141 1 95 . 1 1 25 25 TYR CA C 13 58.04 0.2 . . . . . . 25 TYR CA . 15141 1 96 . 1 1 25 25 TYR CB C 13 39.09 0.2 . . . . . . 25 TYR CB . 15141 1 97 . 1 1 25 25 TYR N N 15 120.25 0.1 . . . . . . 25 TYR N . 15141 1 98 . 1 1 26 26 HIS H H 1 8.28 0.01 . . . . . . 26 HIS H . 15141 1 99 . 1 1 26 26 HIS C C 13 173.40 0.2 . . . . . . 26 HIS C . 15141 1 100 . 1 1 26 26 HIS CA C 13 55.21 0.2 . . . . . . 26 HIS CA . 15141 1 101 . 1 1 26 26 HIS CB C 13 29.43 0.2 . . . . . . 26 HIS CB . 15141 1 102 . 1 1 26 26 HIS N N 15 121.21 0.1 . . . . . . 26 HIS N . 15141 1 103 . 1 1 27 27 PHE CA C 13 57.91 0.2 . . . . . . 27 PHE CA . 15141 1 104 . 1 1 27 27 PHE CB C 13 39.59 0.2 . . . . . . 27 PHE CB . 15141 1 105 . 1 1 28 28 ASP H H 1 8.41 0.01 . . . . . . 28 ASP H . 15141 1 106 . 1 1 28 28 ASP C C 13 176.38 0.2 . . . . . . 28 ASP C . 15141 1 107 . 1 1 28 28 ASP CA C 13 53.85 0.2 . . . . . . 28 ASP CA . 15141 1 108 . 1 1 28 28 ASP CB C 13 41.52 0.2 . . . . . . 28 ASP CB . 15141 1 109 . 1 1 28 28 ASP N N 15 122.55 0.1 . . . . . . 28 ASP N . 15141 1 110 . 1 1 29 29 THR H H 1 8.17 0.01 . . . . . . 29 THR H . 15141 1 111 . 1 1 29 29 THR C C 13 174.96 0.2 . . . . . . 29 THR C . 15141 1 112 . 1 1 29 29 THR CA C 13 62.57 0.2 . . . . . . 29 THR CA . 15141 1 113 . 1 1 29 29 THR CB C 13 69.31 0.2 . . . . . . 29 THR CB . 15141 1 114 . 1 1 29 29 THR N N 15 115.14 0.1 . . . . . . 29 THR N . 15141 1 115 . 1 1 30 30 ALA H H 1 8.31 0.01 . . . . . . 30 ALA H . 15141 1 116 . 1 1 30 30 ALA C C 13 178.21 0.2 . . . . . . 30 ALA C . 15141 1 117 . 1 1 30 30 ALA CA C 13 53.27 0.2 . . . . . . 30 ALA CA . 15141 1 118 . 1 1 30 30 ALA CB C 13 19.06 0.2 . . . . . . 30 ALA CB . 15141 1 119 . 1 1 30 30 ALA N N 15 125.57 0.1 . . . . . . 30 ALA N . 15141 1 120 . 1 1 31 31 SER H H 1 8.13 0.01 . . . . . . 31 SER H . 15141 1 121 . 1 1 31 31 SER CA C 13 58.71 0.2 . . . . . . 31 SER CA . 15141 1 122 . 1 1 31 31 SER CB C 13 63.48 0.2 . . . . . . 31 SER CB . 15141 1 123 . 1 1 31 31 SER N N 15 114.31 0.1 . . . . . . 31 SER N . 15141 1 124 . 1 1 34 34 LYS C C 13 176.08 0.2 . . . . . . 34 LYS C . 15141 1 125 . 1 1 34 34 LYS CA C 13 55.74 0.2 . . . . . . 34 LYS CA . 15141 1 126 . 1 1 34 34 LYS CB C 13 33.16 0.2 . . . . . . 34 LYS CB . 15141 1 127 . 1 1 35 35 ALA H H 1 8.31 0.01 . . . . . . 35 ALA H . 15141 1 128 . 1 1 35 35 ALA C C 13 177.46 0.2 . . . . . . 35 ALA C . 15141 1 129 . 1 1 35 35 ALA CA C 13 52.37 0.2 . . . . . . 35 ALA CA . 15141 1 130 . 1 1 35 35 ALA CB C 13 19.24 0.2 . . . . . . 35 ALA CB . 15141 1 131 . 1 1 35 35 ALA N N 15 125.75 0.1 . . . . . . 35 ALA N . 15141 1 132 . 1 1 36 36 VAL H H 1 8.11 0.01 . . . . . . 36 VAL H . 15141 1 133 . 1 1 36 36 VAL C C 13 176.52 0.2 . . . . . . 36 VAL C . 15141 1 134 . 1 1 36 36 VAL CA C 13 62.47 0.2 . . . . . . 36 VAL CA . 15141 1 135 . 1 1 36 36 VAL CB C 13 32.93 0.2 . . . . . . 36 VAL CB . 15141 1 136 . 1 1 36 36 VAL N N 15 119.15 0.1 . . . . . . 36 VAL N . 15141 1 137 . 1 1 37 37 GLY H H 1 8.40 0.01 . . . . . . 37 GLY H . 15141 1 138 . 1 1 37 37 GLY C C 13 173.66 0.2 . . . . . . 37 GLY C . 15141 1 139 . 1 1 37 37 GLY CA C 13 45.06 0.2 . . . . . . 37 GLY CA . 15141 1 140 . 1 1 37 37 GLY N N 15 111.85 0.1 . . . . . . 37 GLY N . 15141 1 141 . 1 1 38 38 ASN H H 1 8.31 0.01 . . . . . . 38 ASN H . 15141 1 142 . 1 1 38 38 ASN C C 13 175.25 0.2 . . . . . . 38 ASN C . 15141 1 143 . 1 1 38 38 ASN CA C 13 53.21 0.2 . . . . . . 38 ASN CA . 15141 1 144 . 1 1 38 38 ASN CB C 13 38.99 0.2 . . . . . . 38 ASN CB . 15141 1 145 . 1 1 38 38 ASN N N 15 118.84 0.1 . . . . . . 38 ASN N . 15141 1 146 . 1 1 39 39 ILE H H 1 8.00 0.01 . . . . . . 39 ILE H . 15141 1 147 . 1 1 39 39 ILE C C 13 175.84 0.2 . . . . . . 39 ILE C . 15141 1 148 . 1 1 39 39 ILE CA C 13 61.72 0.2 . . . . . . 39 ILE CA . 15141 1 149 . 1 1 39 39 ILE CB C 13 38.54 0.2 . . . . . . 39 ILE CB . 15141 1 150 . 1 1 39 39 ILE N N 15 120.15 0.1 . . . . . . 39 ILE N . 15141 1 151 . 1 1 40 40 PHE H H 1 8.19 0.01 . . . . . . 40 PHE H . 15141 1 152 . 1 1 40 40 PHE C C 13 175.61 0.2 . . . . . . 40 PHE C . 15141 1 153 . 1 1 40 40 PHE CA C 13 57.87 0.2 . . . . . . 40 PHE CA . 15141 1 154 . 1 1 40 40 PHE CB C 13 39.23 0.2 . . . . . . 40 PHE CB . 15141 1 155 . 1 1 40 40 PHE N N 15 122.48 0.1 . . . . . . 40 PHE N . 15141 1 156 . 1 1 41 41 GLU H H 1 8.20 0.01 . . . . . . 41 GLU H . 15141 1 157 . 1 1 41 41 GLU C C 13 175.78 0.2 . . . . . . 41 GLU C . 15141 1 158 . 1 1 41 41 GLU CA C 13 56.40 0.2 . . . . . . 41 GLU CA . 15141 1 159 . 1 1 41 41 GLU CB C 13 30.53 0.2 . . . . . . 41 GLU CB . 15141 1 160 . 1 1 41 41 GLU N N 15 121.70 0.1 . . . . . . 41 GLU N . 15141 1 161 . 1 1 42 42 ASN H H 1 8.44 0.01 . . . . . . 42 ASN H . 15141 1 162 . 1 1 42 42 ASN C C 13 175.42 0.2 . . . . . . 42 ASN C . 15141 1 163 . 1 1 42 42 ASN CA C 13 53.44 0.2 . . . . . . 42 ASN CA . 15141 1 164 . 1 1 42 42 ASN CB C 13 38.78 0.2 . . . . . . 42 ASN CB . 15141 1 165 . 1 1 42 42 ASN N N 15 119.51 0.1 . . . . . . 42 ASN N . 15141 1 166 . 1 1 43 43 THR H H 1 8.15 0.01 . . . . . . 43 THR H . 15141 1 167 . 1 1 43 43 THR C C 13 174.46 0.2 . . . . . . 43 THR C . 15141 1 168 . 1 1 43 43 THR CA C 13 62.20 0.2 . . . . . . 43 THR CA . 15141 1 169 . 1 1 43 43 THR CB C 13 69.60 0.2 . . . . . . 43 THR CB . 15141 1 170 . 1 1 43 43 THR N N 15 113.96 0.1 . . . . . . 43 THR N . 15141 1 171 . 1 1 44 44 ASP H H 1 8.39 0.01 . . . . . . 44 ASP H . 15141 1 172 . 1 1 44 44 ASP C C 13 176.49 0.2 . . . . . . 44 ASP C . 15141 1 173 . 1 1 44 44 ASP CA C 13 54.39 0.2 . . . . . . 44 ASP CA . 15141 1 174 . 1 1 44 44 ASP CB C 13 41.04 0.2 . . . . . . 44 ASP CB . 15141 1 175 . 1 1 44 44 ASP N N 15 122.49 0.1 . . . . . . 44 ASP N . 15141 1 176 . 1 1 45 45 GLN H H 1 8.41 0.01 . . . . . . 45 GLN H . 15141 1 177 . 1 1 45 45 GLN C C 13 177.04 0.2 . . . . . . 45 GLN C . 15141 1 178 . 1 1 45 45 GLN CA C 13 57.58 0.2 . . . . . . 45 GLN CA . 15141 1 179 . 1 1 45 45 GLN CB C 13 28.90 0.2 . . . . . . 45 GLN CB . 15141 1 180 . 1 1 45 45 GLN N N 15 120.92 0.1 . . . . . . 45 GLN N . 15141 1 181 . 1 1 46 46 GLU H H 1 8.38 0.01 . . . . . . 46 GLU H . 15141 1 182 . 1 1 46 46 GLU C C 13 177.77 0.2 . . . . . . 46 GLU C . 15141 1 183 . 1 1 46 46 GLU CA C 13 58.33 0.2 . . . . . . 46 GLU CA . 15141 1 184 . 1 1 46 46 GLU CB C 13 29.45 0.2 . . . . . . 46 GLU CB . 15141 1 185 . 1 1 46 46 GLU N N 15 120.19 0.1 . . . . . . 46 GLU N . 15141 1 186 . 1 1 47 47 SER H H 1 8.14 0.01 . . . . . . 47 SER H . 15141 1 187 . 1 1 47 47 SER C C 13 175.81 0.2 . . . . . . 47 SER C . 15141 1 188 . 1 1 47 47 SER CA C 13 60.17 0.2 . . . . . . 47 SER CA . 15141 1 189 . 1 1 47 47 SER CB C 13 63.26 0.2 . . . . . . 47 SER CB . 15141 1 190 . 1 1 47 47 SER N N 15 115.80 0.1 . . . . . . 47 SER N . 15141 1 191 . 1 1 48 48 LEU H H 1 8.06 0.01 . . . . . . 48 LEU H . 15141 1 192 . 1 1 48 48 LEU C C 13 178.32 0.2 . . . . . . 48 LEU C . 15141 1 193 . 1 1 48 48 LEU CA C 13 56.85 0.2 . . . . . . 48 LEU CA . 15141 1 194 . 1 1 48 48 LEU CB C 13 41.76 0.2 . . . . . . 48 LEU CB . 15141 1 195 . 1 1 48 48 LEU N N 15 123.34 0.1 . . . . . . 48 LEU N . 15141 1 196 . 1 1 49 49 GLU H H 1 8.20 0.01 . . . . . . 49 GLU H . 15141 1 197 . 1 1 49 49 GLU C C 13 177.82 0.2 . . . . . . 49 GLU C . 15141 1 198 . 1 1 49 49 GLU CA C 13 58.39 0.2 . . . . . . 49 GLU CA . 15141 1 199 . 1 1 49 49 GLU CB C 13 29.27 0.2 . . . . . . 49 GLU CB . 15141 1 200 . 1 1 49 49 GLU N N 15 119.12 0.1 . . . . . . 49 GLU N . 15141 1 201 . 1 1 50 50 ARG H H 1 7.90 0.01 . . . . . . 50 ARG H . 15141 1 202 . 1 1 50 50 ARG C C 13 177.19 0.2 . . . . . . 50 ARG C . 15141 1 203 . 1 1 50 50 ARG CA C 13 57.76 0.2 . . . . . . 50 ARG CA . 15141 1 204 . 1 1 50 50 ARG CB C 13 30.33 0.2 . . . . . . 50 ARG CB . 15141 1 205 . 1 1 50 50 ARG N N 15 119.13 0.1 . . . . . . 50 ARG N . 15141 1 206 . 1 1 51 51 LEU H H 1 7.85 0.01 . . . . . . 51 LEU H . 15141 1 207 . 1 1 51 51 LEU C C 13 178.01 0.2 . . . . . . 51 LEU C . 15141 1 208 . 1 1 51 51 LEU CA C 13 56.21 0.2 . . . . . . 51 LEU CA . 15141 1 209 . 1 1 51 51 LEU CB C 13 42.10 0.2 . . . . . . 51 LEU CB . 15141 1 210 . 1 1 51 51 LEU N N 15 120.45 0.1 . . . . . . 51 LEU N . 15141 1 211 . 1 1 52 52 PHE H H 1 8.03 0.01 . . . . . . 52 PHE H . 15141 1 212 . 1 1 52 52 PHE C C 13 176.44 0.2 . . . . . . 52 PHE C . 15141 1 213 . 1 1 52 52 PHE CA C 13 58.17 0.2 . . . . . . 52 PHE CA . 15141 1 214 . 1 1 52 52 PHE CB C 13 39.28 0.2 . . . . . . 52 PHE CB . 15141 1 215 . 1 1 52 52 PHE N N 15 118.75 0.1 . . . . . . 52 PHE N . 15141 1 216 . 1 1 53 53 ARG H H 1 8.08 0.01 . . . . . . 53 ARG H . 15141 1 217 . 1 1 53 53 ARG C C 13 176.32 0.2 . . . . . . 53 ARG C . 15141 1 218 . 1 1 53 53 ARG CA C 13 56.98 0.2 . . . . . . 53 ARG CA . 15141 1 219 . 1 1 53 53 ARG CB C 13 30.76 0.2 . . . . . . 53 ARG CB . 15141 1 220 . 1 1 53 53 ARG N N 15 121.13 0.1 . . . . . . 53 ARG N . 15141 1 221 . 1 1 54 54 ASN H H 1 8.37 0.01 . . . . . . 54 ASN H . 15141 1 222 . 1 1 54 54 ASN C C 13 175.45 0.2 . . . . . . 54 ASN C . 15141 1 223 . 1 1 54 54 ASN CA C 13 53.50 0.2 . . . . . . 54 ASN CA . 15141 1 224 . 1 1 54 54 ASN CB C 13 38.88 0.2 . . . . . . 54 ASN CB . 15141 1 225 . 1 1 54 54 ASN N N 15 119.10 0.1 . . . . . . 54 ASN N . 15141 1 226 . 1 1 55 55 SER H H 1 8.25 0.01 . . . . . . 55 SER H . 15141 1 227 . 1 1 55 55 SER C C 13 174.81 0.2 . . . . . . 55 SER C . 15141 1 228 . 1 1 55 55 SER CA C 13 58.77 0.2 . . . . . . 55 SER CA . 15141 1 229 . 1 1 55 55 SER CB C 13 63.74 0.2 . . . . . . 55 SER CB . 15141 1 230 . 1 1 55 55 SER N N 15 116.06 0.1 . . . . . . 55 SER N . 15141 1 231 . 1 1 56 56 GLY H H 1 8.41 0.01 . . . . . . 56 GLY H . 15141 1 232 . 1 1 56 56 GLY CA C 13 45.25 0.2 . . . . . . 56 GLY CA . 15141 1 233 . 1 1 56 56 GLY N N 15 110.61 0.1 . . . . . . 56 GLY N . 15141 1 234 . 1 1 57 57 ASP C C 13 176.39 0.2 . . . . . . 57 ASP C . 15141 1 235 . 1 1 57 57 ASP CA C 13 54.38 0.2 . . . . . . 57 ASP CA . 15141 1 236 . 1 1 57 57 ASP CB C 13 41.19 0.2 . . . . . . 57 ASP CB . 15141 1 237 . 1 1 58 58 LYS H H 1 8.30 0.01 . . . . . . 58 LYS H . 15141 1 238 . 1 1 58 58 LYS CA C 13 56.88 0.2 . . . . . . 58 LYS CA . 15141 1 239 . 1 1 58 58 LYS CB C 13 32.63 0.2 . . . . . . 58 LYS CB . 15141 1 240 . 1 1 58 58 LYS N N 15 122.27 0.1 . . . . . . 58 LYS N . 15141 1 241 . 1 1 59 59 LYS C C 13 177.25 0.2 . . . . . . 59 LYS C . 15141 1 242 . 1 1 59 59 LYS CA C 13 57.01 0.2 . . . . . . 59 LYS CA . 15141 1 243 . 1 1 59 59 LYS CB C 13 32.66 0.2 . . . . . . 59 LYS CB . 15141 1 244 . 1 1 60 60 ALA H H 1 8.21 0.01 . . . . . . 60 ALA H . 15141 1 245 . 1 1 60 60 ALA C C 13 178.67 0.2 . . . . . . 60 ALA C . 15141 1 246 . 1 1 60 60 ALA CA C 13 53.75 0.2 . . . . . . 60 ALA CA . 15141 1 247 . 1 1 60 60 ALA CB C 13 18.78 0.2 . . . . . . 60 ALA CB . 15141 1 248 . 1 1 60 60 ALA N N 15 124.43 0.1 . . . . . . 60 ALA N . 15141 1 249 . 1 1 61 61 GLU H H 1 8.37 0.01 . . . . . . 61 GLU H . 15141 1 250 . 1 1 61 61 GLU C C 13 177.29 0.2 . . . . . . 61 GLU C . 15141 1 251 . 1 1 61 61 GLU CA C 13 57.30 0.2 . . . . . . 61 GLU CA . 15141 1 252 . 1 1 61 61 GLU CB C 13 29.83 0.2 . . . . . . 61 GLU CB . 15141 1 253 . 1 1 61 61 GLU N N 15 119.51 0.1 . . . . . . 61 GLU N . 15141 1 254 . 1 1 62 62 GLU H H 1 8.23 0.01 . . . . . . 62 GLU H . 15141 1 255 . 1 1 62 62 GLU CA C 13 57.44 0.2 . . . . . . 62 GLU CA . 15141 1 256 . 1 1 62 62 GLU CB C 13 29.93 0.2 . . . . . . 62 GLU CB . 15141 1 257 . 1 1 62 62 GLU N N 15 121.25 0.1 . . . . . . 62 GLU N . 15141 1 258 . 1 1 63 63 ARG C C 13 176.66 0.2 . . . . . . 63 ARG C . 15141 1 259 . 1 1 63 63 ARG CA C 13 57.10 0.2 . . . . . . 63 ARG CA . 15141 1 260 . 1 1 63 63 ARG CB C 13 30.43 0.2 . . . . . . 63 ARG CB . 15141 1 261 . 1 1 64 64 ALA H H 1 8.14 0.01 . . . . . . 64 ALA H . 15141 1 262 . 1 1 64 64 ALA C C 13 177.94 0.2 . . . . . . 64 ALA C . 15141 1 263 . 1 1 64 64 ALA CA C 13 53.26 0.2 . . . . . . 64 ALA CA . 15141 1 264 . 1 1 64 64 ALA CB C 13 18.91 0.2 . . . . . . 64 ALA CB . 15141 1 265 . 1 1 64 64 ALA N N 15 123.23 0.1 . . . . . . 64 ALA N . 15141 1 266 . 1 1 65 65 LYS H H 1 8.01 0.01 . . . . . . 65 LYS H . 15141 1 267 . 1 1 65 65 LYS C C 13 176.86 0.2 . . . . . . 65 LYS C . 15141 1 268 . 1 1 65 65 LYS CA C 13 56.94 0.2 . . . . . . 65 LYS CA . 15141 1 269 . 1 1 65 65 LYS CB C 13 32.94 0.2 . . . . . . 65 LYS CB . 15141 1 270 . 1 1 65 65 LYS N N 15 119.33 0.1 . . . . . . 65 LYS N . 15141 1 271 . 1 1 66 66 ILE H H 1 7.91 0.01 . . . . . . 66 ILE H . 15141 1 272 . 1 1 66 66 ILE C C 13 176.06 0.2 . . . . . . 66 ILE C . 15141 1 273 . 1 1 66 66 ILE CA C 13 61.71 0.2 . . . . . . 66 ILE CA . 15141 1 274 . 1 1 66 66 ILE N N 15 121.73 0.1 . . . . . . 66 ILE N . 15141 1 275 . 1 1 67 67 ILE H H 1 8.05 0.01 . . . . . . 67 ILE H . 15141 1 276 . 1 1 67 67 ILE C C 13 176.01 0.2 . . . . . . 67 ILE C . 15141 1 277 . 1 1 67 67 ILE CA C 13 61.28 0.2 . . . . . . 67 ILE CA . 15141 1 278 . 1 1 67 67 ILE CB C 13 38.56 0.2 . . . . . . 67 ILE CB . 15141 1 279 . 1 1 67 67 ILE N N 15 123.86 0.1 . . . . . . 67 ILE N . 15141 1 280 . 1 1 68 68 PHE H H 1 8.22 0.01 . . . . . . 68 PHE H . 15141 1 281 . 1 1 68 68 PHE C C 13 175.34 0.2 . . . . . . 68 PHE C . 15141 1 282 . 1 1 68 68 PHE CA C 13 57.90 0.2 . . . . . . 68 PHE CA . 15141 1 283 . 1 1 68 68 PHE CB C 13 39.66 0.2 . . . . . . 68 PHE CB . 15141 1 284 . 1 1 68 68 PHE N N 15 123.41 0.1 . . . . . . 68 PHE N . 15141 1 285 . 1 1 69 69 ALA H H 1 8.12 0.01 . . . . . . 69 ALA H . 15141 1 286 . 1 1 69 69 ALA C C 13 177.70 0.2 . . . . . . 69 ALA C . 15141 1 287 . 1 1 69 69 ALA CA C 13 52.86 0.2 . . . . . . 69 ALA CA . 15141 1 288 . 1 1 69 69 ALA CB C 13 19.35 0.2 . . . . . . 69 ALA CB . 15141 1 289 . 1 1 69 69 ALA N N 15 124.94 0.1 . . . . . . 69 ALA N . 15141 1 290 . 1 1 70 70 ILE H H 1 8.09 0.01 . . . . . . 70 ILE H . 15141 1 291 . 1 1 70 70 ILE C C 13 176.06 0.2 . . . . . . 70 ILE C . 15141 1 292 . 1 1 70 70 ILE CA C 13 61.63 0.2 . . . . . . 70 ILE CA . 15141 1 293 . 1 1 70 70 ILE CB C 13 38.96 0.2 . . . . . . 70 ILE CB . 15141 1 294 . 1 1 70 70 ILE N N 15 119.70 0.1 . . . . . . 70 ILE N . 15141 1 295 . 1 1 71 71 ASP H H 1 8.35 0.01 . . . . . . 71 ASP H . 15141 1 296 . 1 1 71 71 ASP CA C 13 54.49 0.2 . . . . . . 71 ASP CA . 15141 1 297 . 1 1 71 71 ASP CB C 13 40.69 0.2 . . . . . . 71 ASP CB . 15141 1 298 . 1 1 71 71 ASP N N 15 123.07 0.1 . . . . . . 71 ASP N . 15141 1 299 . 1 1 72 72 GLN C C 13 176.25 0.2 . . . . . . 72 GLN C . 15141 1 300 . 1 1 72 72 GLN CA C 13 56.98 0.2 . . . . . . 72 GLN CA . 15141 1 301 . 1 1 73 73 ASP H H 1 8.38 0.01 . . . . . . 73 ASP H . 15141 1 302 . 1 1 73 73 ASP CA C 13 55.02 0.2 . . . . . . 73 ASP CA . 15141 1 303 . 1 1 73 73 ASP CB C 13 41.00 0.2 . . . . . . 73 ASP CB . 15141 1 304 . 1 1 73 73 ASP N N 15 120.90 0.1 . . . . . . 73 ASP N . 15141 1 305 . 1 1 75 75 GLU C C 13 178.21 0.2 . . . . . . 75 GLU C . 15141 1 306 . 1 1 75 75 GLU CA C 13 58.80 0.2 . . . . . . 75 GLU CA . 15141 1 307 . 1 1 75 75 GLU CB C 13 29.21 0.2 . . . . . . 75 GLU CB . 15141 1 308 . 1 1 76 76 GLU H H 1 8.32 0.01 . . . . . . 76 GLU H . 15141 1 309 . 1 1 76 76 GLU C C 13 178.71 0.2 . . . . . . 76 GLU C . 15141 1 310 . 1 1 76 76 GLU CA C 13 59.02 0.2 . . . . . . 76 GLU CA . 15141 1 311 . 1 1 76 76 GLU CB C 13 29.44 0.2 . . . . . . 76 GLU CB . 15141 1 312 . 1 1 76 76 GLU N N 15 120.86 0.1 . . . . . . 76 GLU N . 15141 1 313 . 1 1 77 77 LYS H H 1 8.27 0.01 . . . . . . 77 LYS H . 15141 1 314 . 1 1 77 77 LYS C C 13 178.90 0.2 . . . . . . 77 LYS C . 15141 1 315 . 1 1 77 77 LYS CA C 13 59.13 0.2 . . . . . . 77 LYS CA . 15141 1 316 . 1 1 77 77 LYS CB C 13 32.46 0.2 . . . . . . 77 LYS CB . 15141 1 317 . 1 1 77 77 LYS N N 15 120.16 0.1 . . . . . . 77 LYS N . 15141 1 318 . 1 1 78 78 THR H H 1 8.14 0.01 . . . . . . 78 THR H . 15141 1 319 . 1 1 78 78 THR CA C 13 65.72 0.2 . . . . . . 78 THR CA . 15141 1 320 . 1 1 78 78 THR N N 15 115.41 0.1 . . . . . . 78 THR N . 15141 1 321 . 1 1 80 80 ALA H H 1 8.14 0.01 . . . . . . 80 ALA H . 15141 1 322 . 1 1 80 80 ALA CA C 13 54.59 0.2 . . . . . . 80 ALA CA . 15141 1 323 . 1 1 80 80 ALA CB C 13 18.30 0.2 . . . . . . 80 ALA CB . 15141 1 324 . 1 1 80 80 ALA N N 15 122.38 0.1 . . . . . . 80 ALA N . 15141 1 325 . 1 1 81 81 LEU H H 1 7.93 0.01 . . . . . . 81 LEU H . 15141 1 326 . 1 1 81 81 LEU C C 13 178.02 0.2 . . . . . . 81 LEU C . 15141 1 327 . 1 1 81 81 LEU CA C 13 57.19 0.2 . . . . . . 81 LEU CA . 15141 1 328 . 1 1 81 81 LEU CB C 13 42.14 0.2 . . . . . . 81 LEU CB . 15141 1 329 . 1 1 81 81 LEU N N 15 119.72 0.1 . . . . . . 81 LEU N . 15141 1 330 . 1 1 82 82 MET H H 1 8.17 0.01 . . . . . . 82 MET H . 15141 1 331 . 1 1 82 82 MET C C 13 178.12 0.2 . . . . . . 82 MET C . 15141 1 332 . 1 1 82 82 MET CA C 13 57.60 0.2 . . . . . . 82 MET CA . 15141 1 333 . 1 1 82 82 MET CB C 13 32.22 0.2 . . . . . . 82 MET CB . 15141 1 334 . 1 1 82 82 MET N N 15 118.51 0.1 . . . . . . 82 MET N . 15141 1 335 . 1 1 83 83 ALA H H 1 7.92 0.01 . . . . . . 83 ALA H . 15141 1 336 . 1 1 83 83 ALA C C 13 179.25 0.2 . . . . . . 83 ALA C . 15141 1 337 . 1 1 83 83 ALA CA C 13 54.17 0.2 . . . . . . 83 ALA CA . 15141 1 338 . 1 1 83 83 ALA CB C 13 18.14 0.2 . . . . . . 83 ALA CB . 15141 1 339 . 1 1 83 83 ALA N N 15 122.22 0.1 . . . . . . 83 ALA N . 15141 1 340 . 1 1 84 84 LEU H H 1 7.77 0.01 . . . . . . 84 LEU H . 15141 1 341 . 1 1 84 84 LEU C C 13 178.73 0.2 . . . . . . 84 LEU C . 15141 1 342 . 1 1 84 84 LEU CA C 13 56.67 0.2 . . . . . . 84 LEU CA . 15141 1 343 . 1 1 84 84 LEU CB C 13 42.27 0.2 . . . . . . 84 LEU CB . 15141 1 344 . 1 1 84 84 LEU N N 15 119.54 0.1 . . . . . . 84 LEU N . 15141 1 345 . 1 1 87 87 ARG C C 13 177.14 0.2 . . . . . . 87 ARG C . 15141 1 346 . 1 1 87 87 ARG CA C 13 57.21 0.2 . . . . . . 87 ARG CA . 15141 1 347 . 1 1 87 87 ARG CB C 13 30.40 0.2 . . . . . . 87 ARG CB . 15141 1 348 . 1 1 88 88 THR H H 1 8.03 0.01 . . . . . . 88 THR H . 15141 1 349 . 1 1 88 88 THR CA C 13 63.02 0.2 . . . . . . 88 THR CA . 15141 1 350 . 1 1 88 88 THR CB C 13 69.85 0.2 . . . . . . 88 THR CB . 15141 1 351 . 1 1 88 88 THR N N 15 114.69 0.1 . . . . . . 88 THR N . 15141 1 352 . 1 1 89 89 LYS H H 1 8.26 0.01 . . . . . . 89 LYS H . 15141 1 353 . 1 1 89 89 LYS N N 15 122.79 0.1 . . . . . . 89 LYS N . 15141 1 354 . 1 1 96 96 LEU H H 1 8.04 0.01 . . . . . . 96 LEU H . 15141 1 355 . 1 1 96 96 LEU CA C 13 55.79 0.2 . . . . . . 96 LEU CA . 15141 1 356 . 1 1 96 96 LEU N N 15 121.79 0.1 . . . . . . 96 LEU N . 15141 1 357 . 1 1 100 100 LYS CA C 13 56.57 0.2 . . . . . . 100 LYS CA . 15141 1 358 . 1 1 100 100 LYS CB C 13 33.04 0.2 . . . . . . 100 LYS CB . 15141 1 359 . 1 1 101 101 TYR H H 1 8.12 0.01 . . . . . . 101 TYR H . 15141 1 360 . 1 1 101 101 TYR C C 13 175.49 0.2 . . . . . . 101 TYR C . 15141 1 361 . 1 1 101 101 TYR CA C 13 57.51 0.2 . . . . . . 101 TYR CA . 15141 1 362 . 1 1 101 101 TYR CB C 13 39.20 0.2 . . . . . . 101 TYR CB . 15141 1 363 . 1 1 101 101 TYR N N 15 120.82 0.1 . . . . . . 101 TYR N . 15141 1 364 . 1 1 102 102 SER H H 1 8.19 0.01 . . . . . . 102 SER H . 15141 1 365 . 1 1 102 102 SER CA C 13 57.90 0.2 . . . . . . 102 SER CA . 15141 1 366 . 1 1 102 102 SER CB C 13 63.95 0.2 . . . . . . 102 SER CB . 15141 1 367 . 1 1 102 102 SER N N 15 117.46 0.1 . . . . . . 102 SER N . 15141 1 368 . 1 1 103 103 ILE H H 1 8.07 0.01 . . . . . . 103 ILE H . 15141 1 369 . 1 1 103 103 ILE C C 13 175.82 0.2 . . . . . . 103 ILE C . 15141 1 370 . 1 1 103 103 ILE CA C 13 61.13 0.2 . . . . . . 103 ILE CA . 15141 1 371 . 1 1 103 103 ILE CB C 13 38.92 0.2 . . . . . . 103 ILE CB . 15141 1 372 . 1 1 103 103 ILE N N 15 122.36 0.1 . . . . . . 103 ILE N . 15141 1 373 . 1 1 104 104 LYS H H 1 8.35 0.01 . . . . . . 104 LYS H . 15141 1 374 . 1 1 104 104 LYS CA C 13 56.15 0.2 . . . . . . 104 LYS CA . 15141 1 375 . 1 1 104 104 LYS CB C 13 33.15 0.2 . . . . . . 104 LYS CB . 15141 1 376 . 1 1 104 104 LYS N N 15 125.69 0.1 . . . . . . 104 LYS N . 15141 1 377 . 1 1 105 105 VAL C C 13 175.22 0.2 . . . . . . 105 VAL C . 15141 1 378 . 1 1 105 105 VAL CA C 13 62.61 0.2 . . . . . . 105 VAL CA . 15141 1 379 . 1 1 105 105 VAL CB C 13 32.70 0.2 . . . . . . 105 VAL CB . 15141 1 380 . 1 1 106 106 HIS H H 1 8.00 0.01 . . . . . . 106 HIS H . 15141 1 381 . 1 1 106 106 HIS CA C 13 56.99 0.2 . . . . . . 106 HIS CA . 15141 1 382 . 1 1 106 106 HIS CB C 13 30.08 0.2 . . . . . . 106 HIS CB . 15141 1 383 . 1 1 106 106 HIS N N 15 125.92 0.1 . . . . . . 106 HIS N . 15141 1 stop_ save_