################################### # 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_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_one _Assigned_chem_shift_list.Entry_ID 4001 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; The residue chemical shifts recorded in this save frame are from amino acids where multiple chemical shifts were not reported. ; _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 $sample_one . 4001 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 MET HA H 1 3.86 . . 1 . . . . . . . . 4001 1 2 . 1 1 1 1 MET C C 13 173.73 . . 1 . . . . . . . . 4001 1 3 . 1 1 1 1 MET CA C 13 55.1 . . 1 . . . . . . . . 4001 1 4 . 1 1 1 1 MET CB C 13 35.03 . . 1 . . . . . . . . 4001 1 5 . 1 1 3 3 GLU HA H 1 4.04 . . 1 . . . . . . . . 4001 1 6 . 1 1 3 3 GLU HB2 H 1 2.08 . . 1 . . . . . . . . 4001 1 7 . 1 1 3 3 GLU HB3 H 1 2.08 . . 1 . . . . . . . . 4001 1 8 . 1 1 3 3 GLU HG2 H 1 2.46 . . 1 . . . . . . . . 4001 1 9 . 1 1 3 3 GLU HG3 H 1 2.46 . . 1 . . . . . . . . 4001 1 10 . 1 1 3 3 GLU H H 1 8.93 . . 1 . . . . . . . . 4001 1 11 . 1 1 3 3 GLU C C 13 179.68 . . 1 . . . . . . . . 4001 1 12 . 1 1 3 3 GLU CA C 13 59.79 . . 1 . . . . . . . . 4001 1 13 . 1 1 3 3 GLU CB C 13 29.04 . . 1 . . . . . . . . 4001 1 14 . 1 1 3 3 GLU CG C 13 36.31 . . 1 . . . . . . . . 4001 1 15 . 1 1 3 3 GLU N N 15 120.4 . . 1 . . . . . . . . 4001 1 16 . 1 1 8 8 MET HA H 1 4.8 . . 1 . . . . . . . . 4001 1 17 . 1 1 8 8 MET HB2 H 1 2.54 . . 2 . . . . . . . . 4001 1 18 . 1 1 8 8 MET HB3 H 1 2.11 . . 2 . . . . . . . . 4001 1 19 . 1 1 8 8 MET HG2 H 1 2.85 . . 1 . . . . . . . . 4001 1 20 . 1 1 8 8 MET HG3 H 1 2.85 . . 1 . . . . . . . . 4001 1 21 . 1 1 8 8 MET H H 1 8.33 . . 1 . . . . . . . . 4001 1 22 . 1 1 8 8 MET C C 13 179.56 . . 1 . . . . . . . . 4001 1 23 . 1 1 8 8 MET CA C 13 56.66 . . 1 . . . . . . . . 4001 1 24 . 1 1 8 8 MET CB C 13 29.04 . . 1 . . . . . . . . 4001 1 25 . 1 1 8 8 MET CG C 13 30.57 . . 1 . . . . . . . . 4001 1 26 . 1 1 8 8 MET N N 15 115.25 . . 1 . . . . . . . . 4001 1 27 . 1 1 10 10 ALA HA H 1 4.28 . . 1 . . . . . . . . 4001 1 28 . 1 1 10 10 ALA HB1 H 1 1.65 . . 1 . . . . . . . . 4001 1 29 . 1 1 10 10 ALA HB2 H 1 1.65 . . 1 . . . . . . . . 4001 1 30 . 1 1 10 10 ALA HB3 H 1 1.65 . . 1 . . . . . . . . 4001 1 31 . 1 1 10 10 ALA H H 1 7.71 . . 1 . . . . . . . . 4001 1 32 . 1 1 10 10 ALA C C 13 180.53 . . 1 . . . . . . . . 4001 1 33 . 1 1 10 10 ALA CA C 13 55.1 . . 1 . . . . . . . . 4001 1 34 . 1 1 10 10 ALA CB C 13 17.99 . . 1 . . . . . . . . 4001 1 35 . 1 1 10 10 ALA N N 15 122.98 . . 1 . . . . . . . . 4001 1 36 . 1 1 13 13 ASP HA H 1 4.26 . . 1 . . . . . . . . 4001 1 37 . 1 1 13 13 ASP HB2 H 1 2.9 . . 2 . . . . . . . . 4001 1 38 . 1 1 13 13 ASP HB3 H 1 2.81 . . 2 . . . . . . . . 4001 1 39 . 1 1 13 13 ASP H H 1 8.15 . . 1 . . . . . . . . 4001 1 40 . 1 1 13 13 ASP C C 13 179.43 . . 1 . . . . . . . . 4001 1 41 . 1 1 13 13 ASP CA C 13 57.84 . . 1 . . . . . . . . 4001 1 42 . 1 1 13 13 ASP CB C 13 40.55 . . 1 . . . . . . . . 4001 1 43 . 1 1 13 13 ASP N N 15 120.73 . . 1 . . . . . . . . 4001 1 44 . 1 1 14 14 VAL HA H 1 3.82 . . 1 . . . . . . . . 4001 1 45 . 1 1 14 14 VAL HB H 1 2.3 . . 1 . . . . . . . . 4001 1 46 . 1 1 14 14 VAL HG11 H 1 1.21 . . 1 . . . . . . . . 4001 1 47 . 1 1 14 14 VAL HG12 H 1 1.21 . . 1 . . . . . . . . 4001 1 48 . 1 1 14 14 VAL HG13 H 1 1.21 . . 1 . . . . . . . . 4001 1 49 . 1 1 14 14 VAL HG21 H 1 1.21 . . 1 . . . . . . . . 4001 1 50 . 1 1 14 14 VAL HG22 H 1 1.21 . . 1 . . . . . . . . 4001 1 51 . 1 1 14 14 VAL HG23 H 1 1.21 . . 1 . . . . . . . . 4001 1 52 . 1 1 14 14 VAL H H 1 8.41 . . 1 . . . . . . . . 4001 1 53 . 1 1 14 14 VAL C C 13 177.49 . . 1 . . . . . . . . 4001 1 54 . 1 1 14 14 VAL CA C 13 66.89 . . 1 . . . . . . . . 4001 1 55 . 1 1 14 14 VAL CB C 13 31.8 . . 1 . . . . . . . . 4001 1 56 . 1 1 14 14 VAL CG1 C 13 22.22 . . 1 . . . . . . . . 4001 1 57 . 1 1 14 14 VAL CG2 C 13 22.22 . . 1 . . . . . . . . 4001 1 58 . 1 1 14 14 VAL N N 15 121.29 . . 1 . . . . . . . . 4001 1 59 . 1 1 16 16 HIS HA H 1 5.15 . . 1 . . . . . . . . 4001 1 60 . 1 1 16 16 HIS HB2 H 1 3.2 . . 2 . . . . . . . . 4001 1 61 . 1 1 16 16 HIS HB3 H 1 3.09 . . 2 . . . . . . . . 4001 1 62 . 1 1 16 16 HIS H H 1 8.74 . . 1 . . . . . . . . 4001 1 63 . 1 1 16 16 HIS C C 13 178.34 . . 1 . . . . . . . . 4001 1 64 . 1 1 16 16 HIS CA C 13 56.27 . . 1 . . . . . . . . 4001 1 65 . 1 1 16 16 HIS CB C 13 32.14 . . 1 . . . . . . . . 4001 1 66 . 1 1 16 16 HIS N N 15 117.42 . . 1 . . . . . . . . 4001 1 67 . 1 1 17 17 GLN HA H 1 3.82 . . 1 . . . . . . . . 4001 1 68 . 1 1 17 17 GLN HB2 H 1 2.41 . . 1 . . . . . . . . 4001 1 69 . 1 1 17 17 GLN HB3 H 1 2.14 . . 1 . . . . . . . . 4001 1 70 . 1 1 17 17 GLN HG2 H 1 2.47 . . 2 . . . . . . . . 4001 1 71 . 1 1 17 17 GLN HG3 H 1 2.22 . . 2 . . . . . . . . 4001 1 72 . 1 1 17 17 GLN H H 1 8.32 . . 1 . . . . . . . . 4001 1 73 . 1 1 17 17 GLN HE21 H 1 7.11 . . 2 . . . . . . . . 4001 1 74 . 1 1 17 17 GLN HE22 H 1 6.78 . . 2 . . . . . . . . 4001 1 75 . 1 1 17 17 GLN C C 13 177.74 . . 1 . . . . . . . . 4001 1 76 . 1 1 17 17 GLN CA C 13 59.27 . . 1 . . . . . . . . 4001 1 77 . 1 1 17 17 GLN CB C 13 27.66 . . 1 . . . . . . . . 4001 1 78 . 1 1 17 17 GLN CG C 13 33.7 . . 1 . . . . . . . . 4001 1 79 . 1 1 17 17 GLN N N 15 122.25 . . 1 . . . . . . . . 4001 1 80 . 1 1 17 17 GLN NE2 N 15 111.47 . . 1 . . . . . . . . 4001 1 81 . 1 1 18 18 TYR HA H 1 4.15 . . 1 . . . . . . . . 4001 1 82 . 1 1 18 18 TYR HB2 H 1 2.65 . . 1 . . . . . . . . 4001 1 83 . 1 1 18 18 TYR HB3 H 1 2.65 . . 1 . . . . . . . . 4001 1 84 . 1 1 18 18 TYR H H 1 7.37 . . 1 . . . . . . . . 4001 1 85 . 1 1 18 18 TYR C C 13 178.46 . . 1 . . . . . . . . 4001 1 86 . 1 1 18 18 TYR CA C 13 60.18 . . 1 . . . . . . . . 4001 1 87 . 1 1 18 18 TYR CB C 13 40.55 . . 1 . . . . . . . . 4001 1 88 . 1 1 18 18 TYR N N 15 115.73 . . 1 . . . . . . . . 4001 1 89 . 1 1 19 19 SER HA H 1 4.01 . . 1 . . . . . . . . 4001 1 90 . 1 1 19 19 SER HB2 H 1 3.49 . . 1 . . . . . . . . 4001 1 91 . 1 1 19 19 SER HB3 H 1 3.49 . . 1 . . . . . . . . 4001 1 92 . 1 1 19 19 SER H H 1 9.64 . . 1 . . . . . . . . 4001 1 93 . 1 1 19 19 SER C C 13 176.28 . . 1 . . . . . . . . 4001 1 94 . 1 1 19 19 SER CA C 13 61.36 . . 1 . . . . . . . . 4001 1 95 . 1 1 19 19 SER CB C 13 61.36 . . 1 . . . . . . . . 4001 1 96 . 1 1 19 19 SER N N 15 121.37 . . 1 . . . . . . . . 4001 1 97 . 1 1 20 20 GLY HA2 H 1 3.98 . . 2 . . . . . . . . 4001 1 98 . 1 1 20 20 GLY HA3 H 1 3.71 . . 2 . . . . . . . . 4001 1 99 . 1 1 20 20 GLY H H 1 8.02 . . 1 . . . . . . . . 4001 1 100 . 1 1 20 20 GLY C C 13 174.7 . . 1 . . . . . . . . 4001 1 101 . 1 1 20 20 GLY CA C 13 44.92 . . 1 . . . . . . . . 4001 1 102 . 1 1 20 20 GLY N N 15 107.28 . . 1 . . . . . . . . 4001 1 103 . 1 1 21 21 ARG HA H 1 3.96 . . 1 . . . . . . . . 4001 1 104 . 1 1 21 21 ARG HB2 H 1 1.86 . . 1 . . . . . . . . 4001 1 105 . 1 1 21 21 ARG HB3 H 1 1.86 . . 1 . . . . . . . . 4001 1 106 . 1 1 21 21 ARG HG2 H 1 1.59 . . 1 . . . . . . . . 4001 1 107 . 1 1 21 21 ARG HG3 H 1 1.59 . . 1 . . . . . . . . 4001 1 108 . 1 1 21 21 ARG HD2 H 1 3.17 . . 1 . . . . . . . . 4001 1 109 . 1 1 21 21 ARG HD3 H 1 3.17 . . 1 . . . . . . . . 4001 1 110 . 1 1 21 21 ARG H H 1 7.17 . . 1 . . . . . . . . 4001 1 111 . 1 1 21 21 ARG C C 13 176.52 . . 1 . . . . . . . . 4001 1 112 . 1 1 21 21 ARG CA C 13 59.01 . . 1 . . . . . . . . 4001 1 113 . 1 1 21 21 ARG CB C 13 30.42 . . 1 . . . . . . . . 4001 1 114 . 1 1 21 21 ARG CG C 13 27.44 . . 1 . . . . . . . . 4001 1 115 . 1 1 21 21 ARG CD C 13 43.62 . . 1 . . . . . . . . 4001 1 116 . 1 1 21 21 ARG N N 15 118.63 . . 1 . . . . . . . . 4001 1 117 . 1 1 22 22 GLU HA H 1 4.2 . . 1 . . . . . . . . 4001 1 118 . 1 1 22 22 GLU HB2 H 1 2.08 . . 2 . . . . . . . . 4001 1 119 . 1 1 22 22 GLU HB3 H 1 1.89 . . 2 . . . . . . . . 4001 1 120 . 1 1 22 22 GLU HG2 H 1 2.18 . . 1 . . . . . . . . 4001 1 121 . 1 1 22 22 GLU HG3 H 1 2.18 . . 1 . . . . . . . . 4001 1 122 . 1 1 22 22 GLU H H 1 7.77 . . 1 . . . . . . . . 4001 1 123 . 1 1 22 22 GLU C C 13 174.95 . . 1 . . . . . . . . 4001 1 124 . 1 1 22 22 GLU CA C 13 55.1 . . 1 . . . . . . . . 4001 1 125 . 1 1 22 22 GLU CB C 13 32.26 . . 1 . . . . . . . . 4001 1 126 . 1 1 22 22 GLU CG C 13 35.27 . . 1 . . . . . . . . 4001 1 127 . 1 1 22 22 GLU N N 15 115.81 . . 1 . . . . . . . . 4001 1 128 . 1 1 23 23 GLY HA2 H 1 3.9 . . 2 . . . . . . . . 4001 1 129 . 1 1 23 23 GLY HA3 H 1 3.68 . . 2 . . . . . . . . 4001 1 130 . 1 1 23 23 GLY H H 1 8.35 . . 1 . . . . . . . . 4001 1 131 . 1 1 23 23 GLY C C 13 174.46 . . 1 . . . . . . . . 4001 1 132 . 1 1 23 23 GLY CA C 13 45.71 . . 1 . . . . . . . . 4001 1 133 . 1 1 23 23 GLY N N 15 109.13 . . 1 . . . . . . . . 4001 1 134 . 1 1 24 24 ASP HA H 1 4.48 . . 1 . . . . . . . . 4001 1 135 . 1 1 24 24 ASP HB2 H 1 2.73 . . 2 . . . . . . . . 4001 1 136 . 1 1 24 24 ASP HB3 H 1 2.62 . . 2 . . . . . . . . 4001 1 137 . 1 1 24 24 ASP H H 1 8.61 . . 1 . . . . . . . . 4001 1 138 . 1 1 24 24 ASP C C 13 178.46 . . 1 . . . . . . . . 4001 1 139 . 1 1 24 24 ASP CA C 13 54.31 . . 1 . . . . . . . . 4001 1 140 . 1 1 24 24 ASP CB C 13 42.39 . . 1 . . . . . . . . 4001 1 141 . 1 1 24 24 ASP N N 15 125.47 . . 1 . . . . . . . . 4001 1 142 . 1 1 25 25 LYS HA H 1 4.26 . . 1 . . . . . . . . 4001 1 143 . 1 1 25 25 LYS HB2 H 1 1.67 . . 1 . . . . . . . . 4001 1 144 . 1 1 25 25 LYS HB3 H 1 1.67 . . 1 . . . . . . . . 4001 1 145 . 1 1 25 25 LYS HG2 H 1 1.13 . . 1 . . . . . . . . 4001 1 146 . 1 1 25 25 LYS HG3 H 1 1.13 . . 1 . . . . . . . . 4001 1 147 . 1 1 25 25 LYS H H 1 8.57 . . 1 . . . . . . . . 4001 1 148 . 1 1 25 25 LYS C C 13 176.77 . . 1 . . . . . . . . 4001 1 149 . 1 1 25 25 LYS CA C 13 57.44 . . 1 . . . . . . . . 4001 1 150 . 1 1 25 25 LYS CB C 13 31.43 . . 1 . . . . . . . . 4001 1 151 . 1 1 25 25 LYS CG C 13 24.31 . . 1 . . . . . . . . 4001 1 152 . 1 1 25 25 LYS CD C 13 29.01 . . 1 . . . . . . . . 4001 1 153 . 1 1 25 25 LYS CE C 13 42.05 . . 1 . . . . . . . . 4001 1 154 . 1 1 25 25 LYS N N 15 126.12 . . 1 . . . . . . . . 4001 1 155 . 1 1 26 26 HIS HA H 1 4.9 . . 1 . . . . . . . . 4001 1 156 . 1 1 26 26 HIS HB2 H 1 3.68 . . 2 . . . . . . . . 4001 1 157 . 1 1 26 26 HIS HB3 H 1 3.25 . . 2 . . . . . . . . 4001 1 158 . 1 1 26 26 HIS H H 1 9.14 . . 1 . . . . . . . . 4001 1 159 . 1 1 26 26 HIS C C 13 173.85 . . 1 . . . . . . . . 4001 1 160 . 1 1 26 26 HIS CA C 13 55.1 . . 1 . . . . . . . . 4001 1 161 . 1 1 26 26 HIS CB C 13 29.5 . . 1 . . . . . . . . 4001 1 162 . 1 1 26 26 HIS N N 15 117.5 . . 1 . . . . . . . . 4001 1 163 . 1 1 27 27 LYS HA H 1 5.37 . . 1 . . . . . . . . 4001 1 164 . 1 1 27 27 LYS HB2 H 1 1.73 . . 1 . . . . . . . . 4001 1 165 . 1 1 27 27 LYS HB3 H 1 1.73 . . 1 . . . . . . . . 4001 1 166 . 1 1 27 27 LYS HG2 H 1 1.26 . . 1 . . . . . . . . 4001 1 167 . 1 1 27 27 LYS HG3 H 1 1.26 . . 1 . . . . . . . . 4001 1 168 . 1 1 27 27 LYS HD2 H 1 1.51 . . 1 . . . . . . . . 4001 1 169 . 1 1 27 27 LYS HD3 H 1 1.51 . . 1 . . . . . . . . 4001 1 170 . 1 1 27 27 LYS HE2 H 1 3.03 . . 1 . . . . . . . . 4001 1 171 . 1 1 27 27 LYS HE3 H 1 3.03 . . 1 . . . . . . . . 4001 1 172 . 1 1 27 27 LYS H H 1 7.69 . . 1 . . . . . . . . 4001 1 173 . 1 1 27 27 LYS C C 13 173.85 . . 1 . . . . . . . . 4001 1 174 . 1 1 27 27 LYS CA C 13 54.31 . . 1 . . . . . . . . 4001 1 175 . 1 1 27 27 LYS CB C 13 37.79 . . 1 . . . . . . . . 4001 1 176 . 1 1 27 27 LYS CG C 13 24.83 . . 1 . . . . . . . . 4001 1 177 . 1 1 27 27 LYS CD C 13 29.01 . . 1 . . . . . . . . 4001 1 178 . 1 1 27 27 LYS CE C 13 42.57 . . 1 . . . . . . . . 4001 1 179 . 1 1 27 27 LYS N N 15 117.59 . . 1 . . . . . . . . 4001 1 180 . 1 1 28 28 LEU HA H 1 4.8 . . 1 . . . . . . . . 4001 1 181 . 1 1 28 28 LEU HB2 H 1 1.51 . . 1 . . . . . . . . 4001 1 182 . 1 1 28 28 LEU HB3 H 1 1.51 . . 1 . . . . . . . . 4001 1 183 . 1 1 28 28 LEU HG H 1 1.26 . . 1 . . . . . . . . 4001 1 184 . 1 1 28 28 LEU HD11 H 1 0.61 . . 1 . . . . . . . . 4001 1 185 . 1 1 28 28 LEU HD12 H 1 0.61 . . 1 . . . . . . . . 4001 1 186 . 1 1 28 28 LEU HD13 H 1 0.61 . . 1 . . . . . . . . 4001 1 187 . 1 1 28 28 LEU HD21 H 1 0.61 . . 1 . . . . . . . . 4001 1 188 . 1 1 28 28 LEU HD22 H 1 0.61 . . 1 . . . . . . . . 4001 1 189 . 1 1 28 28 LEU HD23 H 1 0.61 . . 1 . . . . . . . . 4001 1 190 . 1 1 28 28 LEU H H 1 8.69 . . 1 . . . . . . . . 4001 1 191 . 1 1 28 28 LEU C C 13 176.4 . . 1 . . . . . . . . 4001 1 192 . 1 1 28 28 LEU CA C 13 52.75 . . 1 . . . . . . . . 4001 1 193 . 1 1 28 28 LEU CB C 13 46.07 . . 1 . . . . . . . . 4001 1 194 . 1 1 28 28 LEU CG C 13 26.4 . . 1 . . . . . . . . 4001 1 195 . 1 1 28 28 LEU N N 15 120.24 . . 1 . . . . . . . . 4001 1 196 . 1 1 29 29 LYS HA H 1 4.88 . . 1 . . . . . . . . 4001 1 197 . 1 1 29 29 LYS HB2 H 1 1.73 . . 1 . . . . . . . . 4001 1 198 . 1 1 29 29 LYS HB3 H 1 1.73 . . 1 . . . . . . . . 4001 1 199 . 1 1 29 29 LYS HG2 H 1 1.54 . . 1 . . . . . . . . 4001 1 200 . 1 1 29 29 LYS HG3 H 1 1.54 . . 1 . . . . . . . . 4001 1 201 . 1 1 29 29 LYS HD2 H 1 2.35 . . 1 . . . . . . . . 4001 1 202 . 1 1 29 29 LYS HD3 H 1 2.35 . . 1 . . . . . . . . 4001 1 203 . 1 1 29 29 LYS H H 1 9.2 . . 1 . . . . . . . . 4001 1 204 . 1 1 29 29 LYS C C 13 179.31 . . 1 . . . . . . . . 4001 1 205 . 1 1 29 29 LYS CA C 13 56.66 . . 1 . . . . . . . . 4001 1 206 . 1 1 29 29 LYS CB C 13 33.18 . . 1 . . . . . . . . 4001 1 207 . 1 1 29 29 LYS CG C 13 25.87 . . 1 . . . . . . . . 4001 1 208 . 1 1 29 29 LYS CD C 13 29.53 . . 1 . . . . . . . . 4001 1 209 . 1 1 29 29 LYS CE C 13 42.05 . . 1 . . . . . . . . 4001 1 210 . 1 1 29 29 LYS N N 15 124.35 . . 1 . . . . . . . . 4001 1 211 . 1 1 30 30 LYS HA H 1 3.77 . . 1 . . . . . . . . 4001 1 212 . 1 1 30 30 LYS HB2 H 1 2.3 . . 1 . . . . . . . . 4001 1 213 . 1 1 30 30 LYS HB3 H 1 2.3 . . 1 . . . . . . . . 4001 1 214 . 1 1 30 30 LYS HG2 H 1 1.78 . . 1 . . . . . . . . 4001 1 215 . 1 1 30 30 LYS HG3 H 1 1.78 . . 1 . . . . . . . . 4001 1 216 . 1 1 30 30 LYS H H 1 9.1 . . 1 . . . . . . . . 4001 1 217 . 1 1 30 30 LYS C C 13 178.83 . . 1 . . . . . . . . 4001 1 218 . 1 1 30 30 LYS CA C 13 61.75 . . 1 . . . . . . . . 4001 1 219 . 1 1 30 30 LYS CB C 13 31.34 . . 1 . . . . . . . . 4001 1 220 . 1 1 30 30 LYS CD C 13 29.53 . . 1 . . . . . . . . 4001 1 221 . 1 1 30 30 LYS CE C 13 43.09 . . 1 . . . . . . . . 4001 1 222 . 1 1 30 30 LYS N N 15 126.44 . . 1 . . . . . . . . 4001 1 223 . 1 1 31 31 SER HA H 1 4.17 . . 1 . . . . . . . . 4001 1 224 . 1 1 31 31 SER HB2 H 1 3.88 . . 1 . . . . . . . . 4001 1 225 . 1 1 31 31 SER HB3 H 1 3.88 . . 1 . . . . . . . . 4001 1 226 . 1 1 31 31 SER H H 1 9.35 . . 1 . . . . . . . . 4001 1 227 . 1 1 31 31 SER C C 13 177.86 . . 1 . . . . . . . . 4001 1 228 . 1 1 31 31 SER CA C 13 60.77 . . 1 . . . . . . . . 4001 1 229 . 1 1 31 31 SER CB C 13 61.36 . . 1 . . . . . . . . 4001 1 230 . 1 1 31 31 SER N N 15 114.45 . . 1 . . . . . . . . 4001 1 231 . 1 1 32 32 GLU HA H 1 4.31 . . 1 . . . . . . . . 4001 1 232 . 1 1 32 32 GLU HB2 H 1 2.52 . . 2 . . . . . . . . 4001 1 233 . 1 1 32 32 GLU HB3 H 1 2.05 . . 2 . . . . . . . . 4001 1 234 . 1 1 32 32 GLU HG2 H 1 2.35 . . 1 . . . . . . . . 4001 1 235 . 1 1 32 32 GLU HG3 H 1 2.35 . . 1 . . . . . . . . 4001 1 236 . 1 1 32 32 GLU H H 1 7.00 . . 1 . . . . . . . . 4001 1 237 . 1 1 32 32 GLU C C 13 178.34 . . 1 . . . . . . . . 4001 1 238 . 1 1 32 32 GLU CA C 13 58.23 . . 1 . . . . . . . . 4001 1 239 . 1 1 32 32 GLU CB C 13 30.42 . . 1 . . . . . . . . 4001 1 240 . 1 1 32 32 GLU CG C 13 37.35 . . 1 . . . . . . . . 4001 1 241 . 1 1 32 32 GLU N N 15 124.11 . . 1 . . . . . . . . 4001 1 242 . 1 1 33 33 LEU HA H 1 4.01 . . 1 . . . . . . . . 4001 1 243 . 1 1 33 33 LEU HB2 H 1 2.16 . . 2 . . . . . . . . 4001 1 244 . 1 1 33 33 LEU HB3 H 1 1.35 . . 2 . . . . . . . . 4001 1 245 . 1 1 33 33 LEU HG H 1 1.51 . . 1 . . . . . . . . 4001 1 246 . 1 1 33 33 LEU HD11 H 1 0.94 . . 1 . . . . . . . . 4001 1 247 . 1 1 33 33 LEU HD12 H 1 0.94 . . 1 . . . . . . . . 4001 1 248 . 1 1 33 33 LEU HD13 H 1 0.94 . . 1 . . . . . . . . 4001 1 249 . 1 1 33 33 LEU HD21 H 1 0.94 . . 1 . . . . . . . . 4001 1 250 . 1 1 33 33 LEU HD22 H 1 0.94 . . 1 . . . . . . . . 4001 1 251 . 1 1 33 33 LEU HD23 H 1 0.94 . . 1 . . . . . . . . 4001 1 252 . 1 1 33 33 LEU H H 1 8.39 . . 1 . . . . . . . . 4001 1 253 . 1 1 33 33 LEU C C 13 177.62 . . 1 . . . . . . . . 4001 1 254 . 1 1 33 33 LEU CA C 13 57.05 . . 1 . . . . . . . . 4001 1 255 . 1 1 33 33 LEU CB C 13 40.55 . . 1 . . . . . . . . 4001 1 256 . 1 1 33 33 LEU CG C 13 36.31 . . 1 . . . . . . . . 4001 1 257 . 1 1 33 33 LEU CD1 C 13 27.44 . . 2 . . . . . . . . 4001 1 258 . 1 1 33 33 LEU CD2 C 13 25.35 . . 2 . . . . . . . . 4001 1 259 . 1 1 33 33 LEU N N 15 122.74 . . 1 . . . . . . . . 4001 1 260 . 1 1 34 34 LYS HA H 1 3.49 . . 1 . . . . . . . . 4001 1 261 . 1 1 34 34 LYS HB2 H 1 1.94 . . 2 . . . . . . . . 4001 1 262 . 1 1 34 34 LYS HB3 H 1 1.65 . . 2 . . . . . . . . 4001 1 263 . 1 1 34 34 LYS HG2 H 1 1.37 . . 2 . . . . . . . . 4001 1 264 . 1 1 34 34 LYS HG3 H 1 1.21 . . 2 . . . . . . . . 4001 1 265 . 1 1 34 34 LYS H H 1 8.05 . . 1 . . . . . . . . 4001 1 266 . 1 1 34 34 LYS C C 13 177.37 . . 1 . . . . . . . . 4001 1 267 . 1 1 34 34 LYS CA C 13 60.57 . . 1 . . . . . . . . 4001 1 268 . 1 1 34 34 LYS CB C 13 32.26 . . 1 . . . . . . . . 4001 1 269 . 1 1 34 34 LYS CG C 13 25.35 . . 1 . . . . . . . . 4001 1 270 . 1 1 34 34 LYS CD C 13 29.53 . . 1 . . . . . . . . 4001 1 271 . 1 1 34 34 LYS CE C 13 42.05 . . 1 . . . . . . . . 4001 1 272 . 1 1 34 34 LYS N N 15 120.4 . . 1 . . . . . . . . 4001 1 273 . 1 1 35 35 GLU HA H 1 4.04 . . 1 . . . . . . . . 4001 1 274 . 1 1 35 35 GLU HB2 H 1 2.33 . . 2 . . . . . . . . 4001 1 275 . 1 1 35 35 GLU HB3 H 1 2.19 . . 2 . . . . . . . . 4001 1 276 . 1 1 35 35 GLU HG2 H 1 2.46 . . 1 . . . . . . . . 4001 1 277 . 1 1 35 35 GLU HG3 H 1 2.46 . . 1 . . . . . . . . 4001 1 278 . 1 1 35 35 GLU H H 1 6.92 . . 1 . . . . . . . . 4001 1 279 . 1 1 35 35 GLU C C 13 177.86 . . 1 . . . . . . . . 4001 1 280 . 1 1 35 35 GLU CA C 13 59.01 . . 1 . . . . . . . . 4001 1 281 . 1 1 35 35 GLU CB C 13 29.04 . . 1 . . . . . . . . 4001 1 282 . 1 1 35 35 GLU CG C 13 35.79 . . 1 . . . . . . . . 4001 1 283 . 1 1 35 35 GLU N N 15 118.39 . . 1 . . . . . . . . 4001 1 284 . 1 1 36 36 LEU HA H 1 3.58 . . 1 . . . . . . . . 4001 1 285 . 1 1 36 36 LEU HB2 H 1 1.67 . . 1 . . . . . . . . 4001 1 286 . 1 1 36 36 LEU HB3 H 1 0.94 . . 1 . . . . . . . . 4001 1 287 . 1 1 36 36 LEU HG H 1 1.71 . . 1 . . . . . . . . 4001 1 288 . 1 1 36 36 LEU HD11 H 1 0.77 . . 2 . . . . . . . . 4001 1 289 . 1 1 36 36 LEU HD12 H 1 0.77 . . 2 . . . . . . . . 4001 1 290 . 1 1 36 36 LEU HD13 H 1 0.77 . . 2 . . . . . . . . 4001 1 291 . 1 1 36 36 LEU HD21 H 1 0.61 . . 2 . . . . . . . . 4001 1 292 . 1 1 36 36 LEU HD22 H 1 0.61 . . 2 . . . . . . . . 4001 1 293 . 1 1 36 36 LEU HD23 H 1 0.61 . . 2 . . . . . . . . 4001 1 294 . 1 1 36 36 LEU H H 1 8.16 . . 1 . . . . . . . . 4001 1 295 . 1 1 36 36 LEU C C 13 179.56 . . 1 . . . . . . . . 4001 1 296 . 1 1 36 36 LEU CA C 13 59.4 . . 1 . . . . . . . . 4001 1 297 . 1 1 36 36 LEU CB C 13 42.39 . . 1 . . . . . . . . 4001 1 298 . 1 1 36 36 LEU CG C 13 36.83 . . 1 . . . . . . . . 4001 1 299 . 1 1 36 36 LEU CD1 C 13 28.48 . . 2 . . . . . . . . 4001 1 300 . 1 1 36 36 LEU CD2 C 13 23.79 . . 2 . . . . . . . . 4001 1 301 . 1 1 36 36 LEU N N 15 122.25 . . 1 . . . . . . . . 4001 1 302 . 1 1 37 37 ILE HA H 1 3.22 . . 1 . . . . . . . . 4001 1 303 . 1 1 37 37 ILE HB H 1 1.75 . . 1 . . . . . . . . 4001 1 304 . 1 1 37 37 ILE HG21 H 1 0.78 . . 1 . . . . . . . . 4001 1 305 . 1 1 37 37 ILE HG22 H 1 0.78 . . 1 . . . . . . . . 4001 1 306 . 1 1 37 37 ILE HG23 H 1 0.78 . . 1 . . . . . . . . 4001 1 307 . 1 1 37 37 ILE HD11 H 1 0.59 . . 1 . . . . . . . . 4001 1 308 . 1 1 37 37 ILE HD12 H 1 0.59 . . 1 . . . . . . . . 4001 1 309 . 1 1 37 37 ILE HD13 H 1 0.59 . . 1 . . . . . . . . 4001 1 310 . 1 1 37 37 ILE H H 1 8.55 . . 1 . . . . . . . . 4001 1 311 . 1 1 37 37 ILE C C 13 176.64 . . 1 . . . . . . . . 4001 1 312 . 1 1 37 37 ILE CA C 13 66.44 . . 1 . . . . . . . . 4001 1 313 . 1 1 37 37 ILE CB C 13 37.79 . . 1 . . . . . . . . 4001 1 314 . 1 1 37 37 ILE CG1 C 13 20.66 . . 1 . . . . . . . . 4001 1 315 . 1 1 37 37 ILE CG2 C 13 17.53 . . 1 . . . . . . . . 4001 1 316 . 1 1 37 37 ILE CD1 C 13 12.83 . . 1 . . . . . . . . 4001 1 317 . 1 1 37 37 ILE N N 15 121.13 . . 1 . . . . . . . . 4001 1 318 . 1 1 38 38 ASN HA H 1 4.2 . . 1 . . . . . . . . 4001 1 319 . 1 1 38 38 ASN HB2 H 1 2.71 . . 2 . . . . . . . . 4001 1 320 . 1 1 38 38 ASN HB3 H 1 2.57 . . 2 . . . . . . . . 4001 1 321 . 1 1 38 38 ASN H H 1 7.78 . . 1 . . . . . . . . 4001 1 322 . 1 1 38 38 ASN HD21 H 1 7.18 . . 2 . . . . . . . . 4001 1 323 . 1 1 38 38 ASN HD22 H 1 6.31 . . 2 . . . . . . . . 4001 1 324 . 1 1 38 38 ASN C C 13 177.01 . . 1 . . . . . . . . 4001 1 325 . 1 1 38 38 ASN CA C 13 55.88 . . 1 . . . . . . . . 4001 1 326 . 1 1 38 38 ASN CB C 13 38.71 . . 1 . . . . . . . . 4001 1 327 . 1 1 38 38 ASN N N 15 115.65 . . 1 . . . . . . . . 4001 1 328 . 1 1 38 38 ASN ND2 N 15 109.86 . . 1 . . . . . . . . 4001 1 329 . 1 1 39 39 ASN HA H 1 4.66 . . 1 . . . . . . . . 4001 1 330 . 1 1 39 39 ASN HB2 H 1 3.03 . . 2 . . . . . . . . 4001 1 331 . 1 1 39 39 ASN HB3 H 1 2.81 . . 2 . . . . . . . . 4001 1 332 . 1 1 39 39 ASN H H 1 8.32 . . 1 . . . . . . . . 4001 1 333 . 1 1 39 39 ASN HD21 H 1 7.56 . . 2 . . . . . . . . 4001 1 334 . 1 1 39 39 ASN HD22 H 1 7.06 . . 2 . . . . . . . . 4001 1 335 . 1 1 39 39 ASN C C 13 177.86 . . 1 . . . . . . . . 4001 1 336 . 1 1 39 39 ASN CA C 13 55.1 . . 1 . . . . . . . . 4001 1 337 . 1 1 39 39 ASN CB C 13 39.63 . . 1 . . . . . . . . 4001 1 338 . 1 1 39 39 ASN N N 15 115.09 . . 1 . . . . . . . . 4001 1 339 . 1 1 39 39 ASN ND2 N 15 112.03 . . 1 . . . . . . . . 4001 1 340 . 1 1 40 40 GLU HA H 1 4.83 . . 1 . . . . . . . . 4001 1 341 . 1 1 40 40 GLU HB2 H 1 1.73 . . 1 . . . . . . . . 4001 1 342 . 1 1 40 40 GLU HB3 H 1 1.73 . . 1 . . . . . . . . 4001 1 343 . 1 1 40 40 GLU HG2 H 1 2.79 . . 2 . . . . . . . . 4001 1 344 . 1 1 40 40 GLU HG3 H 1 2.35 . . 2 . . . . . . . . 4001 1 345 . 1 1 40 40 GLU H H 1 9.14 . . 1 . . . . . . . . 4001 1 346 . 1 1 40 40 GLU C C 13 177.86 . . 1 . . . . . . . . 4001 1 347 . 1 1 40 40 GLU CA C 13 55.88 . . 1 . . . . . . . . 4001 1 348 . 1 1 40 40 GLU CB C 13 30.42 . . 1 . . . . . . . . 4001 1 349 . 1 1 40 40 GLU CG C 13 34.22 . . 1 . . . . . . . . 4001 1 350 . 1 1 40 40 GLU N N 15 115.01 . . 1 . . . . . . . . 4001 1 351 . 1 1 41 41 LEU HA H 1 5.02 . . 1 . . . . . . . . 4001 1 352 . 1 1 41 41 LEU HB2 H 1 2.05 . . 1 . . . . . . . . 4001 1 353 . 1 1 41 41 LEU HB3 H 1 2.05 . . 1 . . . . . . . . 4001 1 354 . 1 1 41 41 LEU HG H 1 1.46 . . 1 . . . . . . . . 4001 1 355 . 1 1 41 41 LEU HD11 H 1 0.91 . . 1 . . . . . . . . 4001 1 356 . 1 1 41 41 LEU HD12 H 1 0.91 . . 1 . . . . . . . . 4001 1 357 . 1 1 41 41 LEU HD13 H 1 0.91 . . 1 . . . . . . . . 4001 1 358 . 1 1 41 41 LEU HD21 H 1 1.78 . . 1 . . . . . . . . 4001 1 359 . 1 1 41 41 LEU HD22 H 1 1.78 . . 1 . . . . . . . . 4001 1 360 . 1 1 41 41 LEU HD23 H 1 1.78 . . 1 . . . . . . . . 4001 1 361 . 1 1 41 41 LEU H H 1 7.81 . . 1 . . . . . . . . 4001 1 362 . 1 1 41 41 LEU C C 13 177.37 . . 1 . . . . . . . . 4001 1 363 . 1 1 41 41 LEU CA C 13 53.92 . . 1 . . . . . . . . 4001 1 364 . 1 1 41 41 LEU CB C 13 40.09 . . 1 . . . . . . . . 4001 1 365 . 1 1 41 41 LEU CG C 13 26.92 . . 1 . . . . . . . . 4001 1 366 . 1 1 41 41 LEU CD1 C 13 26.13 . . 1 . . . . . . . . 4001 1 367 . 1 1 41 41 LEU CD2 C 13 25.32 . . 1 . . . . . . . . 4001 1 368 . 1 1 41 41 LEU N N 15 119.03 . . 1 . . . . . . . . 4001 1 369 . 1 1 48 48 ILE HA H 1 3.93 . . 1 . . . . . . . . 4001 1 370 . 1 1 48 48 ILE HB H 1 1.75 . . 1 . . . . . . . . 4001 1 371 . 1 1 48 48 ILE HG12 H 1 0.75 . . 1 . . . . . . . . 4001 1 372 . 1 1 48 48 ILE HG13 H 1 0.75 . . 1 . . . . . . . . 4001 1 373 . 1 1 48 48 ILE H H 1 8.11 . . 1 . . . . . . . . 4001 1 374 . 1 1 48 48 ILE C C 13 176.4 . . 1 . . . . . . . . 4001 1 375 . 1 1 48 48 ILE CA C 13 62.92 . . 1 . . . . . . . . 4001 1 376 . 1 1 48 48 ILE CB C 13 39.17 . . 1 . . . . . . . . 4001 1 377 . 1 1 48 48 ILE CG1 C 13 22.74 . . 1 . . . . . . . . 4001 1 378 . 1 1 48 48 ILE CG2 C 13 17.53 . . 1 . . . . . . . . 4001 1 379 . 1 1 48 48 ILE N N 15 122.25 . . 1 . . . . . . . . 4001 1 380 . 1 1 49 49 LYS HA H 1 4.47 . . 1 . . . . . . . . 4001 1 381 . 1 1 49 49 LYS HB2 H 1 1.75 . . 1 . . . . . . . . 4001 1 382 . 1 1 49 49 LYS HB3 H 1 1.75 . . 1 . . . . . . . . 4001 1 383 . 1 1 49 49 LYS HG2 H 1 1.35 . . 1 . . . . . . . . 4001 1 384 . 1 1 49 49 LYS HG3 H 1 1.35 . . 1 . . . . . . . . 4001 1 385 . 1 1 49 49 LYS HD2 H 1 1.48 . . 1 . . . . . . . . 4001 1 386 . 1 1 49 49 LYS HD3 H 1 1.48 . . 1 . . . . . . . . 4001 1 387 . 1 1 49 49 LYS HE2 H 1 3.9 . . 1 . . . . . . . . 4001 1 388 . 1 1 49 49 LYS HE3 H 1 3.9 . . 1 . . . . . . . . 4001 1 389 . 1 1 49 49 LYS H H 1 8.76 . . 1 . . . . . . . . 4001 1 390 . 1 1 49 49 LYS C C 13 176.77 . . 1 . . . . . . . . 4001 1 391 . 1 1 49 49 LYS CA C 13 56.66 . . 1 . . . . . . . . 4001 1 392 . 1 1 49 49 LYS CB C 13 32.68 . . 1 . . . . . . . . 4001 1 393 . 1 1 49 49 LYS CG C 13 24.83 . . 1 . . . . . . . . 4001 1 394 . 1 1 49 49 LYS CD C 13 28.48 . . 1 . . . . . . . . 4001 1 395 . 1 1 49 49 LYS N N 15 127.57 . . 1 . . . . . . . . 4001 1 396 . 1 1 50 50 GLU HA H 1 4.8 . . 1 . . . . . . . . 4001 1 397 . 1 1 50 50 GLU HB2 H 1 2.28 . . 2 . . . . . . . . 4001 1 398 . 1 1 50 50 GLU HB3 H 1 2.03 . . 2 . . . . . . . . 4001 1 399 . 1 1 50 50 GLU HG2 H 1 2.28 . . 2 . . . . . . . . 4001 1 400 . 1 1 50 50 GLU HG3 H 1 2.13 . . 2 . . . . . . . . 4001 1 401 . 1 1 50 50 GLU H H 1 7.74 . . 1 . . . . . . . . 4001 1 402 . 1 1 50 50 GLU C C 13 175.67 . . 1 . . . . . . . . 4001 1 403 . 1 1 50 50 GLU CA C 13 53.92 . . 1 . . . . . . . . 4001 1 404 . 1 1 50 50 GLU CB C 13 29.5 . . 1 . . . . . . . . 4001 1 405 . 1 1 50 50 GLU CG C 13 35.27 . . 1 . . . . . . . . 4001 1 406 . 1 1 50 50 GLU N N 15 120.08 . . 1 . . . . . . . . 4001 1 407 . 1 1 51 51 GLN HA H 1 3.66 . . 1 . . . . . . . . 4001 1 408 . 1 1 51 51 GLN HB2 H 1 2.16 . . 2 . . . . . . . . 4001 1 409 . 1 1 51 51 GLN HB3 H 1 1.94 . . 2 . . . . . . . . 4001 1 410 . 1 1 51 51 GLN HG2 H 1 2.35 . . 1 . . . . . . . . 4001 1 411 . 1 1 51 51 GLN HG3 H 1 2.35 . . 1 . . . . . . . . 4001 1 412 . 1 1 51 51 GLN H H 1 8.53 . . 1 . . . . . . . . 4001 1 413 . 1 1 51 51 GLN HE21 H 1 7.91 . . 2 . . . . . . . . 4001 1 414 . 1 1 51 51 GLN HE22 H 1 6.59 . . 2 . . . . . . . . 4001 1 415 . 1 1 51 51 GLN C C 13 177.37 . . 1 . . . . . . . . 4001 1 416 . 1 1 51 51 GLN CA C 13 58.62 . . 1 . . . . . . . . 4001 1 417 . 1 1 51 51 GLN CB C 13 28.58 . . 1 . . . . . . . . 4001 1 418 . 1 1 51 51 GLN CG C 13 33.18 . . 1 . . . . . . . . 4001 1 419 . 1 1 51 51 GLN N N 15 126.2 . . 1 . . . . . . . . 4001 1 420 . 1 1 51 51 GLN NE2 N 15 114.53 . . 1 . . . . . . . . 4001 1 421 . 1 1 52 52 GLU HA H 1 4.09 . . 1 . . . . . . . . 4001 1 422 . 1 1 52 52 GLU HB2 H 1 2.05 . . 1 . . . . . . . . 4001 1 423 . 1 1 52 52 GLU HB3 H 1 2.05 . . 1 . . . . . . . . 4001 1 424 . 1 1 52 52 GLU HG2 H 1 2.35 . . 1 . . . . . . . . 4001 1 425 . 1 1 52 52 GLU HG3 H 1 2.35 . . 1 . . . . . . . . 4001 1 426 . 1 1 52 52 GLU H H 1 9.15 . . 1 . . . . . . . . 4001 1 427 . 1 1 52 52 GLU C C 13 178.95 . . 1 . . . . . . . . 4001 1 428 . 1 1 52 52 GLU CA C 13 59.4 . . 1 . . . . . . . . 4001 1 429 . 1 1 52 52 GLU CB C 13 29.04 . . 1 . . . . . . . . 4001 1 430 . 1 1 52 52 GLU CG C 13 36.83 . . 1 . . . . . . . . 4001 1 431 . 1 1 52 52 GLU N N 15 116.86 . . 1 . . . . . . . . 4001 1 432 . 1 1 53 53 VAL HA H 1 3.63 . . 1 . . . . . . . . 4001 1 433 . 1 1 53 53 VAL HB H 1 2.11 . . 1 . . . . . . . . 4001 1 434 . 1 1 53 53 VAL HG11 H 1 1.02 . . 2 . . . . . . . . 4001 1 435 . 1 1 53 53 VAL HG12 H 1 1.02 . . 2 . . . . . . . . 4001 1 436 . 1 1 53 53 VAL HG13 H 1 1.02 . . 2 . . . . . . . . 4001 1 437 . 1 1 53 53 VAL HG21 H 1 0.83 . . 2 . . . . . . . . 4001 1 438 . 1 1 53 53 VAL HG22 H 1 0.83 . . 2 . . . . . . . . 4001 1 439 . 1 1 53 53 VAL HG23 H 1 0.83 . . 2 . . . . . . . . 4001 1 440 . 1 1 53 53 VAL H H 1 7.03 . . 1 . . . . . . . . 4001 1 441 . 1 1 53 53 VAL C C 13 177.86 . . 1 . . . . . . . . 4001 1 442 . 1 1 53 53 VAL CA C 13 66.05 . . 1 . . . . . . . . 4001 1 443 . 1 1 53 53 VAL CB C 13 31.8 . . 1 . . . . . . . . 4001 1 444 . 1 1 53 53 VAL CG1 C 13 22.22 . . 2 . . . . . . . . 4001 1 445 . 1 1 53 53 VAL CG2 C 13 20.66 . . 2 . . . . . . . . 4001 1 446 . 1 1 53 53 VAL N N 15 118.47 . . 1 . . . . . . . . 4001 1 447 . 1 1 54 54 VAL HA H 1 3.36 . . 1 . . . . . . . . 4001 1 448 . 1 1 54 54 VAL HB H 1 2.08 . . 1 . . . . . . . . 4001 1 449 . 1 1 54 54 VAL HG11 H 1 0.9 . . 2 . . . . . . . . 4001 1 450 . 1 1 54 54 VAL HG12 H 1 0.9 . . 2 . . . . . . . . 4001 1 451 . 1 1 54 54 VAL HG13 H 1 0.9 . . 2 . . . . . . . . 4001 1 452 . 1 1 54 54 VAL HG21 H 1 0.96 . . 2 . . . . . . . . 4001 1 453 . 1 1 54 54 VAL HG22 H 1 0.96 . . 2 . . . . . . . . 4001 1 454 . 1 1 54 54 VAL HG23 H 1 0.96 . . 2 . . . . . . . . 4001 1 455 . 1 1 54 54 VAL H H 1 6.78 . . 1 . . . . . . . . 4001 1 456 . 1 1 54 54 VAL C C 13 177.49 . . 1 . . . . . . . . 4001 1 457 . 1 1 54 54 VAL CA C 13 67.62 . . 1 . . . . . . . . 4001 1 458 . 1 1 54 54 VAL CB C 13 31.34 . . 1 . . . . . . . . 4001 1 459 . 1 1 54 54 VAL CG1 C 13 24.31 . . 2 . . . . . . . . 4001 1 460 . 1 1 54 54 VAL CG2 C 13 21.7 . . 2 . . . . . . . . 4001 1 461 . 1 1 54 54 VAL N N 15 119.2 . . 1 . . . . . . . . 4001 1 462 . 1 1 55 55 ASP HA H 1 4.28 . . 1 . . . . . . . . 4001 1 463 . 1 1 55 55 ASP HB2 H 1 2.65 . . 1 . . . . . . . . 4001 1 464 . 1 1 55 55 ASP HB3 H 1 2.65 . . 1 . . . . . . . . 4001 1 465 . 1 1 55 55 ASP H H 1 8.64 . . 1 . . . . . . . . 4001 1 466 . 1 1 55 55 ASP C C 13 178.95 . . 1 . . . . . . . . 4001 1 467 . 1 1 55 55 ASP CA C 13 57.44 . . 1 . . . . . . . . 4001 1 468 . 1 1 55 55 ASP CB C 13 39.63 . . 1 . . . . . . . . 4001 1 469 . 1 1 55 55 ASP N N 15 120.08 . . 1 . . . . . . . . 4001 1 470 . 1 1 56 56 LYS HA H 1 4.15 . . 1 . . . . . . . . 4001 1 471 . 1 1 56 56 LYS HB2 H 1 1.97 . . 1 . . . . . . . . 4001 1 472 . 1 1 56 56 LYS HB3 H 1 1.97 . . 1 . . . . . . . . 4001 1 473 . 1 1 56 56 LYS HG2 H 1 1.51 . . 1 . . . . . . . . 4001 1 474 . 1 1 56 56 LYS HG3 H 1 1.51 . . 1 . . . . . . . . 4001 1 475 . 1 1 56 56 LYS HD2 H 1 1.65 . . 1 . . . . . . . . 4001 1 476 . 1 1 56 56 LYS HD3 H 1 1.65 . . 1 . . . . . . . . 4001 1 477 . 1 1 56 56 LYS H H 1 7.77 . . 1 . . . . . . . . 4001 1 478 . 1 1 56 56 LYS C C 13 179.92 . . 1 . . . . . . . . 4001 1 479 . 1 1 56 56 LYS CA C 13 58.62 . . 1 . . . . . . . . 4001 1 480 . 1 1 56 56 LYS CB C 13 31.34 . . 1 . . . . . . . . 4001 1 481 . 1 1 56 56 LYS CG C 13 24.83 . . 1 . . . . . . . . 4001 1 482 . 1 1 56 56 LYS CD C 13 28.48 . . 1 . . . . . . . . 4001 1 483 . 1 1 56 56 LYS CE C 13 42.05 . . 1 . . . . . . . . 4001 1 484 . 1 1 56 56 LYS N N 15 120.08 . . 1 . . . . . . . . 4001 1 485 . 1 1 57 57 VAL HA H 1 3.6 . . 1 . . . . . . . . 4001 1 486 . 1 1 57 57 VAL HB H 1 2.35 . . 1 . . . . . . . . 4001 1 487 . 1 1 57 57 VAL HG11 H 1 1.21 . . 2 . . . . . . . . 4001 1 488 . 1 1 57 57 VAL HG12 H 1 1.21 . . 2 . . . . . . . . 4001 1 489 . 1 1 57 57 VAL HG13 H 1 1.21 . . 2 . . . . . . . . 4001 1 490 . 1 1 57 57 VAL HG21 H 1 0.83 . . 2 . . . . . . . . 4001 1 491 . 1 1 57 57 VAL HG22 H 1 0.83 . . 2 . . . . . . . . 4001 1 492 . 1 1 57 57 VAL HG23 H 1 0.83 . . 2 . . . . . . . . 4001 1 493 . 1 1 57 57 VAL H H 1 8.05 . . 1 . . . . . . . . 4001 1 494 . 1 1 57 57 VAL C C 13 177.37 . . 1 . . . . . . . . 4001 1 495 . 1 1 57 57 VAL CA C 13 67.62 . . 1 . . . . . . . . 4001 1 496 . 1 1 57 57 VAL CB C 13 31.34 . . 1 . . . . . . . . 4001 1 497 . 1 1 57 57 VAL CG1 C 13 23.79 . . 2 . . . . . . . . 4001 1 498 . 1 1 57 57 VAL CG2 C 13 20.66 . . 2 . . . . . . . . 4001 1 499 . 1 1 57 57 VAL N N 15 122.98 . . 1 . . . . . . . . 4001 1 500 . 1 1 58 58 MET HA H 1 4.03 . . 1 . . . . . . . . 4001 1 501 . 1 1 58 58 MET HB2 H 1 2.33 . . 2 . . . . . . . . 4001 1 502 . 1 1 58 58 MET HB3 H 1 1.89 . . 2 . . . . . . . . 4001 1 503 . 1 1 58 58 MET HG2 H 1 2.84 . . 1 . . . . . . . . 4001 1 504 . 1 1 58 58 MET HG3 H 1 2.84 . . 1 . . . . . . . . 4001 1 505 . 1 1 58 58 MET HE1 H 1 3.1 . . 1 . . . . . . . . 4001 1 506 . 1 1 58 58 MET HE2 H 1 3.1 . . 1 . . . . . . . . 4001 1 507 . 1 1 58 58 MET HE3 H 1 3.1 . . 1 . . . . . . . . 4001 1 508 . 1 1 58 58 MET H H 1 8.3 . . 1 . . . . . . . . 4001 1 509 . 1 1 58 58 MET C C 13 178.46 . . 1 . . . . . . . . 4001 1 510 . 1 1 58 58 MET CA C 13 57.44 . . 1 . . . . . . . . 4001 1 511 . 1 1 58 58 MET CB C 13 30.88 . . 1 . . . . . . . . 4001 1 512 . 1 1 58 58 MET CG C 13 33.18 . . 1 . . . . . . . . 4001 1 513 . 1 1 58 58 MET CE C 13 39.44 . . 1 . . . . . . . . 4001 1 514 . 1 1 58 58 MET N N 15 116.46 . . 1 . . . . . . . . 4001 1 515 . 1 1 59 59 GLU HA H 1 4.04 . . 1 . . . . . . . . 4001 1 516 . 1 1 59 59 GLU HB2 H 1 2.13 . . 1 . . . . . . . . 4001 1 517 . 1 1 59 59 GLU HB3 H 1 2.13 . . 1 . . . . . . . . 4001 1 518 . 1 1 59 59 GLU HG2 H 1 2.38 . . 2 . . . . . . . . 4001 1 519 . 1 1 59 59 GLU HG3 H 1 2.27 . . 2 . . . . . . . . 4001 1 520 . 1 1 59 59 GLU H H 1 8.27 . . 1 . . . . . . . . 4001 1 521 . 1 1 59 59 GLU C C 13 179.19 . . 1 . . . . . . . . 4001 1 522 . 1 1 59 59 GLU CA C 13 59.4 . . 1 . . . . . . . . 4001 1 523 . 1 1 59 59 GLU CB C 13 29.5 . . 1 . . . . . . . . 4001 1 524 . 1 1 59 59 GLU CG C 13 36.31 . . 1 . . . . . . . . 4001 1 525 . 1 1 59 59 GLU N N 15 118.87 . . 1 . . . . . . . . 4001 1 526 . 1 1 60 60 THR HA H 1 3.98 . . 1 . . . . . . . . 4001 1 527 . 1 1 60 60 THR HB H 1 4.42 . . 1 . . . . . . . . 4001 1 528 . 1 1 60 60 THR HG21 H 1 1.37 . . 1 . . . . . . . . 4001 1 529 . 1 1 60 60 THR HG22 H 1 1.37 . . 1 . . . . . . . . 4001 1 530 . 1 1 60 60 THR HG23 H 1 1.37 . . 1 . . . . . . . . 4001 1 531 . 1 1 60 60 THR H H 1 8.01 . . 1 . . . . . . . . 4001 1 532 . 1 1 60 60 THR C C 13 176.77 . . 1 . . . . . . . . 4001 1 533 . 1 1 60 60 THR CA C 13 66.44 . . 1 . . . . . . . . 4001 1 534 . 1 1 60 60 THR CB C 13 69.09 . . 1 . . . . . . . . 4001 1 535 . 1 1 60 60 THR CG2 C 13 21.52 . . 1 . . . . . . . . 4001 1 536 . 1 1 60 60 THR N N 15 116.46 . . 1 . . . . . . . . 4001 1 537 . 1 1 61 61 LEU HA H 1 3.85 . . 1 . . . . . . . . 4001 1 538 . 1 1 61 61 LEU HB2 H 1 1.7 . . 2 . . . . . . . . 4001 1 539 . 1 1 61 61 LEU HB3 H 1 1.24 . . 2 . . . . . . . . 4001 1 540 . 1 1 61 61 LEU HG H 1 1.7 . . 1 . . . . . . . . 4001 1 541 . 1 1 61 61 LEU HD11 H 1 0.39 . . 2 . . . . . . . . 4001 1 542 . 1 1 61 61 LEU HD12 H 1 0.39 . . 2 . . . . . . . . 4001 1 543 . 1 1 61 61 LEU HD13 H 1 0.39 . . 2 . . . . . . . . 4001 1 544 . 1 1 61 61 LEU HD21 H 1 0.07 . . 2 . . . . . . . . 4001 1 545 . 1 1 61 61 LEU HD22 H 1 0.07 . . 2 . . . . . . . . 4001 1 546 . 1 1 61 61 LEU HD23 H 1 0.07 . . 2 . . . . . . . . 4001 1 547 . 1 1 61 61 LEU H H 1 7.81 . . 1 . . . . . . . . 4001 1 548 . 1 1 61 61 LEU C C 13 177.98 . . 1 . . . . . . . . 4001 1 549 . 1 1 61 61 LEU CA C 13 57.44 . . 1 . . . . . . . . 4001 1 550 . 1 1 61 61 LEU CB C 13 40.09 . . 1 . . . . . . . . 4001 1 551 . 1 1 61 61 LEU CG C 13 25.35 . . 1 . . . . . . . . 4001 1 552 . 1 1 61 61 LEU CD1 C 13 21.7 . . 1 . . . . . . . . 4001 1 553 . 1 1 61 61 LEU CD2 C 13 21.7 . . 1 . . . . . . . . 4001 1 554 . 1 1 61 61 LEU N N 15 121.21 . . 1 . . . . . . . . 4001 1 555 . 1 1 62 62 ASP HA H 1 4.39 . . 1 . . . . . . . . 4001 1 556 . 1 1 62 62 ASP HB2 H 1 2.65 . . 1 . . . . . . . . 4001 1 557 . 1 1 62 62 ASP HB3 H 1 2.65 . . 1 . . . . . . . . 4001 1 558 . 1 1 62 62 ASP H H 1 7.74 . . 1 . . . . . . . . 4001 1 559 . 1 1 62 62 ASP C C 13 178.71 . . 1 . . . . . . . . 4001 1 560 . 1 1 62 62 ASP CA C 13 55.88 . . 1 . . . . . . . . 4001 1 561 . 1 1 62 62 ASP CB C 13 41.01 . . 1 . . . . . . . . 4001 1 562 . 1 1 62 62 ASP N N 15 116.78 . . 1 . . . . . . . . 4001 1 563 . 1 1 63 63 GLU HA H 1 4.12 . . 1 . . . . . . . . 4001 1 564 . 1 1 63 63 GLU HB2 H 1 2.11 . . 1 . . . . . . . . 4001 1 565 . 1 1 63 63 GLU HB3 H 1 2.11 . . 1 . . . . . . . . 4001 1 566 . 1 1 63 63 GLU HG2 H 1 2.38 . . 1 . . . . . . . . 4001 1 567 . 1 1 63 63 GLU HG3 H 1 2.38 . . 1 . . . . . . . . 4001 1 568 . 1 1 63 63 GLU H H 1 7.78 . . 1 . . . . . . . . 4001 1 569 . 1 1 63 63 GLU C C 13 176.52 . . 1 . . . . . . . . 4001 1 570 . 1 1 63 63 GLU CA C 13 57.84 . . 1 . . . . . . . . 4001 1 571 . 1 1 63 63 GLU CB C 13 29.5 . . 1 . . . . . . . . 4001 1 572 . 1 1 63 63 GLU CG C 13 36.31 . . 1 . . . . . . . . 4001 1 573 . 1 1 63 63 GLU N N 15 119.76 . . 1 . . . . . . . . 4001 1 574 . 1 1 64 64 ASP HA H 1 5.02 . . 1 . . . . . . . . 4001 1 575 . 1 1 64 64 ASP HB2 H 1 2.57 . . 1 . . . . . . . . 4001 1 576 . 1 1 64 64 ASP HB3 H 1 2.57 . . 1 . . . . . . . . 4001 1 577 . 1 1 64 64 ASP H H 1 7.21 . . 1 . . . . . . . . 4001 1 578 . 1 1 64 64 ASP C C 13 177.01 . . 1 . . . . . . . . 4001 1 579 . 1 1 64 64 ASP CA C 13 52.36 . . 1 . . . . . . . . 4001 1 580 . 1 1 64 64 ASP CB C 13 41.17 . . 1 . . . . . . . . 4001 1 581 . 1 1 64 64 ASP N N 15 118.47 . . 1 . . . . . . . . 4001 1 582 . 1 1 65 65 GLY HA2 H 1 3.93 . . 2 . . . . . . . . 4001 1 583 . 1 1 65 65 GLY HA3 H 1 3.9 . . 2 . . . . . . . . 4001 1 584 . 1 1 65 65 GLY H H 1 7.91 . . 1 . . . . . . . . 4001 1 585 . 1 1 65 65 GLY C C 13 174.46 . . 1 . . . . . . . . 4001 1 586 . 1 1 65 65 GLY CA C 13 47.66 . . 1 . . . . . . . . 4001 1 587 . 1 1 65 65 GLY N N 15 108.33 . . 1 . . . . . . . . 4001 1 588 . 1 1 66 66 ASP HA H 1 4.88 . . 1 . . . . . . . . 4001 1 589 . 1 1 66 66 ASP HB2 H 1 2.81 . . 2 . . . . . . . . 4001 1 590 . 1 1 66 66 ASP HB3 H 1 2.6 . . 2 . . . . . . . . 4001 1 591 . 1 1 66 66 ASP H H 1 8.09 . . 1 . . . . . . . . 4001 1 592 . 1 1 66 66 ASP C C 13 177.37 . . 1 . . . . . . . . 4001 1 593 . 1 1 66 66 ASP CA C 13 54.31 . . 1 . . . . . . . . 4001 1 594 . 1 1 66 66 ASP CB C 13 41.47 . . 1 . . . . . . . . 4001 1 595 . 1 1 66 66 ASP N N 15 115.89 . . 1 . . . . . . . . 4001 1 596 . 1 1 67 67 GLY HA2 H 1 4.12 . . 2 . . . . . . . . 4001 1 597 . 1 1 67 67 GLY HA3 H 1 3.88 . . 2 . . . . . . . . 4001 1 598 . 1 1 67 67 GLY H H 1 8.09 . . 1 . . . . . . . . 4001 1 599 . 1 1 67 67 GLY C C 13 172.88 . . 1 . . . . . . . . 4001 1 600 . 1 1 67 67 GLY CA C 13 44.92 . . 1 . . . . . . . . 4001 1 601 . 1 1 67 67 GLY N N 15 109.86 . . 1 . . . . . . . . 4001 1 602 . 1 1 68 68 GLU HA H 1 5.07 . . 1 . . . . . . . . 4001 1 603 . 1 1 68 68 GLU HB2 H 1 1.97 . . 1 . . . . . . . . 4001 1 604 . 1 1 68 68 GLU HB3 H 1 1.97 . . 1 . . . . . . . . 4001 1 605 . 1 1 68 68 GLU HG2 H 1 2.38 . . 2 . . . . . . . . 4001 1 606 . 1 1 68 68 GLU HG3 H 1 2.03 . . 2 . . . . . . . . 4001 1 607 . 1 1 68 68 GLU H H 1 8.48 . . 1 . . . . . . . . 4001 1 608 . 1 1 68 68 GLU C C 13 176.77 . . 1 . . . . . . . . 4001 1 609 . 1 1 68 68 GLU CA C 13 55.49 . . 1 . . . . . . . . 4001 1 610 . 1 1 68 68 GLU CB C 13 33.64 . . 1 . . . . . . . . 4001 1 611 . 1 1 68 68 GLU CG C 13 36.83 . . 1 . . . . . . . . 4001 1 612 . 1 1 68 68 GLU N N 15 119.03 . . 1 . . . . . . . . 4001 1 613 . 1 1 69 69 CYS HA H 1 5.18 . . 1 . . . . . . . . 4001 1 614 . 1 1 69 69 CYS HB2 H 1 3.11 . . 2 . . . . . . . . 4001 1 615 . 1 1 69 69 CYS HB3 H 1 2.84 . . 2 . . . . . . . . 4001 1 616 . 1 1 69 69 CYS H H 1 9.38 . . 1 . . . . . . . . 4001 1 617 . 1 1 69 69 CYS C C 13 173.61 . . 1 . . . . . . . . 4001 1 618 . 1 1 69 69 CYS CA C 13 57.46 . . 1 . . . . . . . . 4001 1 619 . 1 1 69 69 CYS CB C 13 31.34 . . 1 . . . . . . . . 4001 1 620 . 1 1 69 69 CYS N N 15 120.08 . . 1 . . . . . . . . 4001 1 621 . 1 1 70 70 ASP HA H 1 5.34 . . 1 . . . . . . . . 4001 1 622 . 1 1 70 70 ASP HB2 H 1 3.55 . . 2 . . . . . . . . 4001 1 623 . 1 1 70 70 ASP HB3 H 1 2.79 . . 2 . . . . . . . . 4001 1 624 . 1 1 70 70 ASP H H 1 8.58 . . 1 . . . . . . . . 4001 1 625 . 1 1 70 70 ASP C C 13 176.04 . . 1 . . . . . . . . 4001 1 626 . 1 1 70 70 ASP CA C 13 51.58 . . 1 . . . . . . . . 4001 1 627 . 1 1 70 70 ASP CB C 13 42.39 . . 1 . . . . . . . . 4001 1 628 . 1 1 70 70 ASP N N 15 122.82 . . 1 . . . . . . . . 4001 1 629 . 1 1 71 71 PHE HA H 1 3.39 . . 1 . . . . . . . . 4001 1 630 . 1 1 71 71 PHE HB2 H 1 2.6 . . 1 . . . . . . . . 4001 1 631 . 1 1 71 71 PHE HB3 H 1 2.6 . . 1 . . . . . . . . 4001 1 632 . 1 1 71 71 PHE H H 1 9.17 . . 1 . . . . . . . . 4001 1 633 . 1 1 71 71 PHE C C 13 176.77 . . 1 . . . . . . . . 4001 1 634 . 1 1 71 71 PHE CA C 13 61.8 . . 1 . . . . . . . . 4001 1 635 . 1 1 71 71 PHE CB C 13 40.09 . . 1 . . . . . . . . 4001 1 636 . 1 1 71 71 PHE N N 15 119.76 . . 1 . . . . . . . . 4001 1 637 . 1 1 72 72 GLN HA H 1 3.55 . . 1 . . . . . . . . 4001 1 638 . 1 1 72 72 GLN HB2 H 1 2.13 . . 1 . . . . . . . . 4001 1 639 . 1 1 72 72 GLN HB3 H 1 2.13 . . 1 . . . . . . . . 4001 1 640 . 1 1 72 72 GLN HG2 H 1 2.3 . . 1 . . . . . . . . 4001 1 641 . 1 1 72 72 GLN HG3 H 1 2.3 . . 1 . . . . . . . . 4001 1 642 . 1 1 72 72 GLN H H 1 7.93 . . 1 . . . . . . . . 4001 1 643 . 1 1 72 72 GLN HE21 H 1 7.32 . . 2 . . . . . . . . 4001 1 644 . 1 1 72 72 GLN HE22 H 1 6.7 . . 2 . . . . . . . . 4001 1 645 . 1 1 72 72 GLN C C 13 178.71 . . 1 . . . . . . . . 4001 1 646 . 1 1 72 72 GLN CA C 13 59.4 . . 1 . . . . . . . . 4001 1 647 . 1 1 72 72 GLN CB C 13 28.12 . . 1 . . . . . . . . 4001 1 648 . 1 1 72 72 GLN CG C 13 34.22 . . 1 . . . . . . . . 4001 1 649 . 1 1 72 72 GLN N N 15 117.67 . . 1 . . . . . . . . 4001 1 650 . 1 1 72 72 GLN NE2 N 15 111.23 . . 1 . . . . . . . . 4001 1 651 . 1 1 73 73 GLU HA H 1 4.01 . . 1 . . . . . . . . 4001 1 652 . 1 1 73 73 GLU HB2 H 1 2.35 . . 2 . . . . . . . . 4001 1 653 . 1 1 73 73 GLU HB3 H 1 2.09 . . 2 . . . . . . . . 4001 1 654 . 1 1 73 73 GLU HG2 H 1 2.46 . . 2 . . . . . . . . 4001 1 655 . 1 1 73 73 GLU HG3 H 1 2.33 . . 2 . . . . . . . . 4001 1 656 . 1 1 73 73 GLU H H 1 8.33 . . 1 . . . . . . . . 4001 1 657 . 1 1 73 73 GLU C C 13 178.71 . . 1 . . . . . . . . 4001 1 658 . 1 1 73 73 GLU CA C 13 59.4 . . 1 . . . . . . . . 4001 1 659 . 1 1 73 73 GLU CB C 13 29.96 . . 1 . . . . . . . . 4001 1 660 . 1 1 73 73 GLU CG C 13 37.35 . . 1 . . . . . . . . 4001 1 661 . 1 1 73 73 GLU N N 15 122.42 . . 1 . . . . . . . . 4001 1 662 . 1 1 74 74 PHE HA H 1 4.39 . . 1 . . . . . . . . 4001 1 663 . 1 1 74 74 PHE HB2 H 1 3.33 . . 2 . . . . . . . . 4001 1 664 . 1 1 74 74 PHE HB3 H 1 3.22 . . 2 . . . . . . . . 4001 1 665 . 1 1 74 74 PHE H H 1 8.62 . . 1 . . . . . . . . 4001 1 666 . 1 1 74 74 PHE C C 13 175.92 . . 1 . . . . . . . . 4001 1 667 . 1 1 74 74 PHE CA C 13 60.57 . . 1 . . . . . . . . 4001 1 668 . 1 1 74 74 PHE CB C 13 38.25 . . 1 . . . . . . . . 4001 1 669 . 1 1 74 74 PHE N N 15 121.77 . . 1 . . . . . . . . 4001 1 670 . 1 1 75 75 MET HA H 1 3.68 . . 1 . . . . . . . . 4001 1 671 . 1 1 75 75 MET HB2 H 1 1.94 . . 2 . . . . . . . . 4001 1 672 . 1 1 75 75 MET HB3 H 1 1.48 . . 2 . . . . . . . . 4001 1 673 . 1 1 75 75 MET HG2 H 1 1.72 . . 1 . . . . . . . . 4001 1 674 . 1 1 75 75 MET HG3 H 1 1.72 . . 1 . . . . . . . . 4001 1 675 . 1 1 75 75 MET H H 1 8.00 . . 1 . . . . . . . . 4001 1 676 . 1 1 75 75 MET C C 13 179.56 . . 1 . . . . . . . . 4001 1 677 . 1 1 75 75 MET CA C 13 55.49 . . 1 . . . . . . . . 4001 1 678 . 1 1 75 75 MET CB C 13 29.96 . . 1 . . . . . . . . 4001 1 679 . 1 1 75 75 MET CG C 13 31.09 . . 1 . . . . . . . . 4001 1 680 . 1 1 75 75 MET N N 15 118.47 . . 1 . . . . . . . . 4001 1 681 . 1 1 76 76 ALA HA H 1 4.01 . . 1 . . . . . . . . 4001 1 682 . 1 1 76 76 ALA HB1 H 1 1.24 . . 1 . . . . . . . . 4001 1 683 . 1 1 76 76 ALA HB2 H 1 1.24 . . 1 . . . . . . . . 4001 1 684 . 1 1 76 76 ALA HB3 H 1 1.24 . . 1 . . . . . . . . 4001 1 685 . 1 1 76 76 ALA H H 1 7.86 . . 1 . . . . . . . . 4001 1 686 . 1 1 76 76 ALA C C 13 180.77 . . 1 . . . . . . . . 4001 1 687 . 1 1 76 76 ALA CA C 13 55.1 . . 1 . . . . . . . . 4001 1 688 . 1 1 76 76 ALA CB C 13 17.07 . . 1 . . . . . . . . 4001 1 689 . 1 1 76 76 ALA N N 15 125.88 . . 1 . . . . . . . . 4001 1 690 . 1 1 77 77 PHE HA H 1 4.31 . . 1 . . . . . . . . 4001 1 691 . 1 1 77 77 PHE HB2 H 1 3.06 . . 2 . . . . . . . . 4001 1 692 . 1 1 77 77 PHE HB3 H 1 2.81 . . 2 . . . . . . . . 4001 1 693 . 1 1 77 77 PHE H H 1 7.99 . . 1 . . . . . . . . 4001 1 694 . 1 1 77 77 PHE C C 13 178.59 . . 1 . . . . . . . . 4001 1 695 . 1 1 77 77 PHE CA C 13 62.53 . . 1 . . . . . . . . 4001 1 696 . 1 1 77 77 PHE CB C 13 39.17 . . 1 . . . . . . . . 4001 1 697 . 1 1 77 77 PHE N N 15 117.42 . . 1 . . . . . . . . 4001 1 698 . 1 1 78 78 VAL HA H 1 3.44 . . 1 . . . . . . . . 4001 1 699 . 1 1 78 78 VAL HB H 1 1.73 . . 1 . . . . . . . . 4001 1 700 . 1 1 78 78 VAL HG11 H 1 0.48 . . 2 . . . . . . . . 4001 1 701 . 1 1 78 78 VAL HG12 H 1 0.48 . . 2 . . . . . . . . 4001 1 702 . 1 1 78 78 VAL HG13 H 1 0.48 . . 2 . . . . . . . . 4001 1 703 . 1 1 78 78 VAL HG21 H 1 0.77 . . 2 . . . . . . . . 4001 1 704 . 1 1 78 78 VAL HG22 H 1 0.77 . . 2 . . . . . . . . 4001 1 705 . 1 1 78 78 VAL HG23 H 1 0.77 . . 2 . . . . . . . . 4001 1 706 . 1 1 78 78 VAL H H 1 8.44 . . 1 . . . . . . . . 4001 1 707 . 1 1 78 78 VAL C C 13 180.16 . . 1 . . . . . . . . 4001 1 708 . 1 1 78 78 VAL CA C 13 67.23 . . 1 . . . . . . . . 4001 1 709 . 1 1 78 78 VAL CB C 13 31.34 . . 1 . . . . . . . . 4001 1 710 . 1 1 78 78 VAL CG1 C 13 22.66 . . 2 . . . . . . . . 4001 1 711 . 1 1 78 78 VAL CG2 C 13 21.7 . . 2 . . . . . . . . 4001 1 712 . 1 1 78 78 VAL N N 15 117.75 . . 1 . . . . . . . . 4001 1 713 . 1 1 79 79 SER HA H 1 3.66 . . 1 . . . . . . . . 4001 1 714 . 1 1 79 79 SER HB2 H 1 3.96 . . 1 . . . . . . . . 4001 1 715 . 1 1 79 79 SER HB3 H 1 3.96 . . 1 . . . . . . . . 4001 1 716 . 1 1 79 79 SER H H 1 8.63 . . 1 . . . . . . . . 4001 1 717 . 1 1 79 79 SER C C 13 175.55 . . 1 . . . . . . . . 4001 1 718 . 1 1 79 79 SER CA C 13 63.7 . . 1 . . . . . . . . 4001 1 719 . 1 1 79 79 SER CB C 13 63.7 . . 1 . . . . . . . . 4001 1 720 . 1 1 79 79 SER N N 15 119.84 . . 1 . . . . . . . . 4001 1 721 . 1 1 80 80 MET HA H 1 3.93 . . 1 . . . . . . . . 4001 1 722 . 1 1 80 80 MET HB2 H 1 2.22 . . 2 . . . . . . . . 4001 1 723 . 1 1 80 80 MET HB3 H 1 1.92 . . 2 . . . . . . . . 4001 1 724 . 1 1 80 80 MET HG2 H 1 2.52 . . 2 . . . . . . . . 4001 1 725 . 1 1 80 80 MET HG3 H 1 2.35 . . 2 . . . . . . . . 4001 1 726 . 1 1 80 80 MET H H 1 7.83 . . 1 . . . . . . . . 4001 1 727 . 1 1 80 80 MET C C 13 178.34 . . 1 . . . . . . . . 4001 1 728 . 1 1 80 80 MET CA C 13 59.4 . . 1 . . . . . . . . 4001 1 729 . 1 1 80 80 MET CB C 13 33.18 . . 1 . . . . . . . . 4001 1 730 . 1 1 80 80 MET CG C 13 31.61 . . 1 . . . . . . . . 4001 1 731 . 1 1 80 80 MET N N 15 122.82 . . 1 . . . . . . . . 4001 1 732 . 1 1 81 81 VAL HA H 1 3.39 . . 1 . . . . . . . . 4001 1 733 . 1 1 81 81 VAL HB H 1 2.05 . . 1 . . . . . . . . 4001 1 734 . 1 1 81 81 VAL HG11 H 1 1.1 . . 2 . . . . . . . . 4001 1 735 . 1 1 81 81 VAL HG12 H 1 1.1 . . 2 . . . . . . . . 4001 1 736 . 1 1 81 81 VAL HG13 H 1 1.1 . . 2 . . . . . . . . 4001 1 737 . 1 1 81 81 VAL HG21 H 1 0.94 . . 2 . . . . . . . . 4001 1 738 . 1 1 81 81 VAL HG22 H 1 0.94 . . 2 . . . . . . . . 4001 1 739 . 1 1 81 81 VAL HG23 H 1 0.94 . . 2 . . . . . . . . 4001 1 740 . 1 1 81 81 VAL H H 1 7.8 . . 1 . . . . . . . . 4001 1 741 . 1 1 81 81 VAL C C 13 177.49 . . 1 . . . . . . . . 4001 1 742 . 1 1 81 81 VAL CA C 13 67.23 . . 1 . . . . . . . . 4001 1 743 . 1 1 81 81 VAL CB C 13 31.34 . . 1 . . . . . . . . 4001 1 744 . 1 1 81 81 VAL CG1 C 13 23.27 . . 1 . . . . . . . . 4001 1 745 . 1 1 81 81 VAL CG2 C 13 23.27 . . 1 . . . . . . . . 4001 1 746 . 1 1 81 81 VAL N N 15 116.94 . . 1 . . . . . . . . 4001 1 747 . 1 1 82 82 THR HA H 1 3.68 . . 1 . . . . . . . . 4001 1 748 . 1 1 82 82 THR HB H 1 4.26 . . 1 . . . . . . . . 4001 1 749 . 1 1 82 82 THR HG21 H 1 1.05 . . 1 . . . . . . . . 4001 1 750 . 1 1 82 82 THR HG22 H 1 1.05 . . 1 . . . . . . . . 4001 1 751 . 1 1 82 82 THR HG23 H 1 1.05 . . 1 . . . . . . . . 4001 1 752 . 1 1 82 82 THR H H 1 8.13 . . 1 . . . . . . . . 4001 1 753 . 1 1 82 82 THR C C 13 176.77 . . 1 . . . . . . . . 4001 1 754 . 1 1 82 82 THR CA C 13 69.18 . . 1 . . . . . . . . 4001 1 755 . 1 1 82 82 THR CB C 13 67.62 . . 1 . . . . . . . . 4001 1 756 . 1 1 82 82 THR CG2 C 13 21.14 . . 1 . . . . . . . . 4001 1 757 . 1 1 82 82 THR N N 15 115.98 . . 1 . . . . . . . . 4001 1 758 . 1 1 83 83 THR HA H 1 3.74 . . 1 . . . . . . . . 4001 1 759 . 1 1 83 83 THR HB H 1 3.28 . . 1 . . . . . . . . 4001 1 760 . 1 1 83 83 THR HG21 H 1 0.59 . . 1 . . . . . . . . 4001 1 761 . 1 1 83 83 THR HG22 H 1 0.59 . . 1 . . . . . . . . 4001 1 762 . 1 1 83 83 THR HG23 H 1 0.59 . . 1 . . . . . . . . 4001 1 763 . 1 1 83 83 THR H H 1 7.87 . . 1 . . . . . . . . 4001 1 764 . 1 1 83 83 THR C C 13 174.34 . . 1 . . . . . . . . 4001 1 765 . 1 1 83 83 THR CA C 13 64.1 . . 1 . . . . . . . . 4001 1 766 . 1 1 83 83 THR CB C 13 68.63 . . 1 . . . . . . . . 4001 1 767 . 1 1 83 83 THR CG2 C 13 21.7 . . 1 . . . . . . . . 4001 1 768 . 1 1 83 83 THR N N 15 111.31 . . 1 . . . . . . . . 4001 1 769 . 1 1 84 84 ALA HA H 1 4.41 . . 1 . . . . . . . . 4001 1 770 . 1 1 84 84 ALA HB1 H 1 1.61 . . 1 . . . . . . . . 4001 1 771 . 1 1 84 84 ALA HB2 H 1 1.61 . . 1 . . . . . . . . 4001 1 772 . 1 1 84 84 ALA HB3 H 1 1.61 . . 1 . . . . . . . . 4001 1 773 . 1 1 84 84 ALA H H 1 7.24 . . 1 . . . . . . . . 4001 1 774 . 1 1 84 84 ALA C C 13 177.49 . . 1 . . . . . . . . 4001 1 775 . 1 1 84 84 ALA CA C 13 52.36 . . 1 . . . . . . . . 4001 1 776 . 1 1 84 84 ALA CB C 13 20.29 . . 1 . . . . . . . . 4001 1 777 . 1 1 84 84 ALA N N 15 121.37 . . 1 . . . . . . . . 4001 1 778 . 1 1 85 85 CYS HA H 1 4.75 . . 1 . . . . . . . . 4001 1 779 . 1 1 85 85 CYS HB2 H 1 2.98 . . 2 . . . . . . . . 4001 1 780 . 1 1 85 85 CYS HB3 H 1 2.73 . . 2 . . . . . . . . 4001 1 781 . 1 1 85 85 CYS H H 1 7.49 . . 1 . . . . . . . . 4001 1 782 . 1 1 85 85 CYS CA C 13 59.79 . . 1 . . . . . . . . 4001 1 783 . 1 1 85 85 CYS CB C 13 29.94 . . 1 . . . . . . . . 4001 1 784 . 1 1 85 85 CYS N N 15 116.14 . . 1 . . . . . . . . 4001 1 785 . 1 1 88 88 PHE HA H 1 3.98 . . 1 . . . . . . . . 4001 1 786 . 1 1 88 88 PHE HB2 H 1 2.41 . . 1 . . . . . . . . 4001 1 787 . 1 1 88 88 PHE HB3 H 1 2.41 . . 1 . . . . . . . . 4001 1 788 . 1 1 88 88 PHE C C 13 175.8 . . 1 . . . . . . . . 4001 1 789 . 1 1 88 88 PHE CA C 13 60.8 . . 1 . . . . . . . . 4001 1 790 . 1 1 88 88 PHE CB C 13 39.63 . . 1 . . . . . . . . 4001 1 791 . 1 1 89 89 PHE HA H 1 3.98 . . 1 . . . . . . . . 4001 1 792 . 1 1 89 89 PHE HB2 H 1 3.3 . . 2 . . . . . . . . 4001 1 793 . 1 1 89 89 PHE HB3 H 1 2.95 . . 2 . . . . . . . . 4001 1 794 . 1 1 89 89 PHE H H 1 7.45 . . 1 . . . . . . . . 4001 1 795 . 1 1 89 89 PHE C C 13 175.43 . . 1 . . . . . . . . 4001 1 796 . 1 1 89 89 PHE CA C 13 58.62 . . 1 . . . . . . . . 4001 1 797 . 1 1 89 89 PHE CB C 13 39.17 . . 1 . . . . . . . . 4001 1 798 . 1 1 89 89 PHE N N 15 114.2 . . 1 . . . . . . . . 4001 1 799 . 1 1 90 90 GLU HA H 1 4.17 . . 1 . . . . . . . . 4001 1 800 . 1 1 90 90 GLU HB2 H 1 1.97 . . 2 . . . . . . . . 4001 1 801 . 1 1 90 90 GLU HB3 H 1 1.81 . . 2 . . . . . . . . 4001 1 802 . 1 1 90 90 GLU HG2 H 1 2.16 . . 1 . . . . . . . . 4001 1 803 . 1 1 90 90 GLU HG3 H 1 2.16 . . 1 . . . . . . . . 4001 1 804 . 1 1 90 90 GLU H H 1 7.56 . . 1 . . . . . . . . 4001 1 805 . 1 1 90 90 GLU C C 13 175.92 . . 1 . . . . . . . . 4001 1 806 . 1 1 90 90 GLU CA C 13 56.66 . . 1 . . . . . . . . 4001 1 807 . 1 1 90 90 GLU CB C 13 29.96 . . 1 . . . . . . . . 4001 1 808 . 1 1 90 90 GLU CG C 13 36.31 . . 1 . . . . . . . . 4001 1 809 . 1 1 90 90 GLU N N 15 120.08 . . 1 . . . . . . . . 4001 1 810 . 1 1 91 91 HIS HA H 1 4.66 . . 1 . . . . . . . . 4001 1 811 . 1 1 91 91 HIS HB2 H 1 3.14 . . 2 . . . . . . . . 4001 1 812 . 1 1 91 91 HIS HB3 H 1 3.06 . . 2 . . . . . . . . 4001 1 813 . 1 1 91 91 HIS H H 1 8.08 . . 1 . . . . . . . . 4001 1 814 . 1 1 91 91 HIS C C 13 173.61 . . 1 . . . . . . . . 4001 1 815 . 1 1 91 91 HIS CA C 13 55.1 . . 1 . . . . . . . . 4001 1 816 . 1 1 91 91 HIS CB C 13 29.5 . . 1 . . . . . . . . 4001 1 817 . 1 1 91 91 HIS N N 15 119.44 . . 1 . . . . . . . . 4001 1 818 . 1 1 92 92 GLU HA H 1 4.04 . . 1 . . . . . . . . 4001 1 819 . 1 1 92 92 GLU HB2 H 1 2.00 . . 2 . . . . . . . . 4001 1 820 . 1 1 92 92 GLU HB3 H 1 1.86 . . 2 . . . . . . . . 4001 1 821 . 1 1 92 92 GLU HG2 H 1 2.16 . . 1 . . . . . . . . 4001 1 822 . 1 1 92 92 GLU HG3 H 1 2.16 . . 1 . . . . . . . . 4001 1 823 . 1 1 92 92 GLU H H 1 8.09 . . 1 . . . . . . . . 4001 1 824 . 1 1 92 92 GLU CA C 13 57.84 . . 1 . . . . . . . . 4001 1 825 . 1 1 92 92 GLU CB C 13 30.88 . . 1 . . . . . . . . 4001 1 826 . 1 1 92 92 GLU CG C 13 36.4 . . 1 . . . . . . . . 4001 1 827 . 1 1 92 92 GLU N N 15 127.41 . . 1 . . . . . . . . 4001 1 stop_ save_ ################################### # 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_chemical_shift_assignment_set_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_set_two _Assigned_chem_shift_list.Entry_ID 4001 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains one set of peak assignments for the protein segment from residues 1 to 15. Multiple resonances were not reported for all residues in this segment. ; _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 $sample_one . 4001 2 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 2 2 SER HA H 1 4.66 . . 1 . . . . . . . . 4001 2 2 . 1 1 2 2 SER H H 1 10.23 . . 1 . . . . . . . . 4001 2 3 . 1 1 2 2 SER C C 13 174.7 . . 1 . . . . . . . . 4001 2 4 . 1 1 2 2 SER CA C 13 57.05 . . 1 . . . . . . . . 4001 2 5 . 1 1 2 2 SER CB C 13 65.36 . . 1 . . . . . . . . 4001 2 6 . 1 1 4 4 LEU HA H 1 4.04 . . 1 . . . . . . . . 4001 2 7 . 1 1 4 4 LEU HB2 H 1 1.89 . . 2 . . . . . . . . 4001 2 8 . 1 1 4 4 LEU HB3 H 1 1.75 . . 2 . . . . . . . . 4001 2 9 . 1 1 4 4 LEU HG H 1 1.21 . . 1 . . . . . . . . 4001 2 10 . 1 1 4 4 LEU HD11 H 1 0.99 . . 2 . . . . . . . . 4001 2 11 . 1 1 4 4 LEU HD12 H 1 0.99 . . 2 . . . . . . . . 4001 2 12 . 1 1 4 4 LEU HD13 H 1 0.99 . . 2 . . . . . . . . 4001 2 13 . 1 1 4 4 LEU HD21 H 1 0.75 . . 2 . . . . . . . . 4001 2 14 . 1 1 4 4 LEU HD22 H 1 0.75 . . 2 . . . . . . . . 4001 2 15 . 1 1 4 4 LEU HD23 H 1 0.75 . . 2 . . . . . . . . 4001 2 16 . 1 1 4 4 LEU H H 1 8.94 . . 1 . . . . . . . . 4001 2 17 . 1 1 4 4 LEU C C 13 178.46 . . 1 . . . . . . . . 4001 2 18 . 1 1 4 4 LEU CA C 13 58.62 . . 1 . . . . . . . . 4001 2 19 . 1 1 4 4 LEU CB C 13 41.93 . . 1 . . . . . . . . 4001 2 20 . 1 1 4 4 LEU CG C 13 29.00 . . 1 . . . . . . . . 4001 2 21 . 1 1 4 4 LEU CD1 C 13 26.92 . . 1 . . . . . . . . 4001 2 22 . 1 1 4 4 LEU CD2 C 13 26.4 . . 1 . . . . . . . . 4001 2 23 . 1 1 4 4 LEU N N 15 121.37 . . 1 . . . . . . . . 4001 2 24 . 1 1 5 5 GLU HA H 1 3.28 . . 1 . . . . . . . . 4001 2 25 . 1 1 5 5 GLU HB2 H 1 2.24 . . 1 . . . . . . . . 4001 2 26 . 1 1 5 5 GLU HB3 H 1 2.24 . . 1 . . . . . . . . 4001 2 27 . 1 1 5 5 GLU H H 1 8.09 . . 1 . . . . . . . . 4001 2 28 . 1 1 5 5 GLU C C 13 178.59 . . 1 . . . . . . . . 4001 2 29 . 1 1 5 5 GLU CA C 13 59.79 . . 1 . . . . . . . . 4001 2 30 . 1 1 5 5 GLU CB C 13 29.5 . . 1 . . . . . . . . 4001 2 31 . 1 1 5 5 GLU CG C 13 37.88 . . 1 . . . . . . . . 4001 2 32 . 1 1 5 5 GLU N N 15 120.00 . . 1 . . . . . . . . 4001 2 33 . 1 1 6 6 LYS HA H 1 3.9 . . 1 . . . . . . . . 4001 2 34 . 1 1 6 6 LYS HB2 H 1 1.89 . . 1 . . . . . . . . 4001 2 35 . 1 1 6 6 LYS HB3 H 1 1.89 . . 1 . . . . . . . . 4001 2 36 . 1 1 6 6 LYS HG2 H 1 1.43 . . 1 . . . . . . . . 4001 2 37 . 1 1 6 6 LYS HG3 H 1 1.43 . . 1 . . . . . . . . 4001 2 38 . 1 1 6 6 LYS HD2 H 1 1.65 . . 1 . . . . . . . . 4001 2 39 . 1 1 6 6 LYS HD3 H 1 1.65 . . 1 . . . . . . . . 4001 2 40 . 1 1 6 6 LYS HE2 H 1 2.9 . . 1 . . . . . . . . 4001 2 41 . 1 1 6 6 LYS HE3 H 1 2.9 . . 1 . . . . . . . . 4001 2 42 . 1 1 6 6 LYS H H 1 8.57 . . 1 . . . . . . . . 4001 2 43 . 1 1 6 6 LYS C C 13 179.8 . . 1 . . . . . . . . 4001 2 44 . 1 1 6 6 LYS CA C 13 60.31 . . 1 . . . . . . . . 4001 2 45 . 1 1 6 6 LYS CB C 13 32.72 . . 1 . . . . . . . . 4001 2 46 . 1 1 6 6 LYS CG C 13 25.87 . . 1 . . . . . . . . 4001 2 47 . 1 1 6 6 LYS CD C 13 29.53 . . 1 . . . . . . . . 4001 2 48 . 1 1 6 6 LYS CE C 13 36.31 . . 1 . . . . . . . . 4001 2 49 . 1 1 6 6 LYS N N 15 117.5 . . 1 . . . . . . . . 4001 2 50 . 1 1 7 7 ALA HA H 1 4.28 . . 1 . . . . . . . . 4001 2 51 . 1 1 7 7 ALA HB1 H 1 1.65 . . 1 . . . . . . . . 4001 2 52 . 1 1 7 7 ALA HB2 H 1 1.65 . . 1 . . . . . . . . 4001 2 53 . 1 1 7 7 ALA HB3 H 1 1.65 . . 1 . . . . . . . . 4001 2 54 . 1 1 7 7 ALA H H 1 8.04 . . 1 . . . . . . . . 4001 2 55 . 1 1 7 7 ALA C C 13 179.31 . . 1 . . . . . . . . 4001 2 56 . 1 1 7 7 ALA CA C 13 55.1 . . 1 . . . . . . . . 4001 2 57 . 1 1 7 7 ALA CB C 13 17.99 . . 1 . . . . . . . . 4001 2 58 . 1 1 7 7 ALA N N 15 123.54 . . 1 . . . . . . . . 4001 2 59 . 1 1 9 9 VAL HA H 1 3.52 . . 1 . . . . . . . . 4001 2 60 . 1 1 9 9 VAL HB H 1 2.24 . . 1 . . . . . . . . 4001 2 61 . 1 1 9 9 VAL HG11 H 1 1.24 . . 2 . . . . . . . . 4001 2 62 . 1 1 9 9 VAL HG12 H 1 1.24 . . 2 . . . . . . . . 4001 2 63 . 1 1 9 9 VAL HG13 H 1 1.24 . . 2 . . . . . . . . 4001 2 64 . 1 1 9 9 VAL HG21 H 1 0.97 . . 2 . . . . . . . . 4001 2 65 . 1 1 9 9 VAL HG22 H 1 0.97 . . 2 . . . . . . . . 4001 2 66 . 1 1 9 9 VAL HG23 H 1 0.97 . . 2 . . . . . . . . 4001 2 67 . 1 1 9 9 VAL H H 1 8.5 . . 1 . . . . . . . . 4001 2 68 . 1 1 9 9 VAL C C 13 177.86 . . 1 . . . . . . . . 4001 2 69 . 1 1 9 9 VAL CA C 13 67.23 . . 1 . . . . . . . . 4001 2 70 . 1 1 9 9 VAL CB C 13 31.34 . . 1 . . . . . . . . 4001 2 71 . 1 1 9 9 VAL CG1 C 13 23.27 . . 2 . . . . . . . . 4001 2 72 . 1 1 9 9 VAL CG2 C 13 21.7 . . 2 . . . . . . . . 4001 2 73 . 1 1 9 9 VAL N N 15 119.2 . . 1 . . . . . . . . 4001 2 74 . 1 1 11 11 LEU HA H 1 4.12 . . 1 . . . . . . . . 4001 2 75 . 1 1 11 11 LEU HB2 H 1 2.52 . . 1 . . . . . . . . 4001 2 76 . 1 1 11 11 LEU HB3 H 1 2.52 . . 1 . . . . . . . . 4001 2 77 . 1 1 11 11 LEU HG H 1 1.81 . . 1 . . . . . . . . 4001 2 78 . 1 1 11 11 LEU HD11 H 1 1.08 . . 1 . . . . . . . . 4001 2 79 . 1 1 11 11 LEU HD12 H 1 1.08 . . 1 . . . . . . . . 4001 2 80 . 1 1 11 11 LEU HD13 H 1 1.08 . . 1 . . . . . . . . 4001 2 81 . 1 1 11 11 LEU HD21 H 1 0.96 . . 1 . . . . . . . . 4001 2 82 . 1 1 11 11 LEU HD22 H 1 0.96 . . 1 . . . . . . . . 4001 2 83 . 1 1 11 11 LEU HD23 H 1 0.96 . . 1 . . . . . . . . 4001 2 84 . 1 1 11 11 LEU H H 1 8.29 . . 1 . . . . . . . . 4001 2 85 . 1 1 11 11 LEU C C 13 179.43 . . 1 . . . . . . . . 4001 2 86 . 1 1 11 11 LEU CA C 13 59.03 . . 1 . . . . . . . . 4001 2 87 . 1 1 11 11 LEU CB C 13 42.39 . . 1 . . . . . . . . 4001 2 88 . 1 1 11 11 LEU CG C 13 27.44 . . 1 . . . . . . . . 4001 2 89 . 1 1 11 11 LEU CD1 C 13 26.08 . . 2 . . . . . . . . 4001 2 90 . 1 1 11 11 LEU CD2 C 13 24.94 . . 2 . . . . . . . . 4001 2 91 . 1 1 11 11 LEU N N 15 119.76 . . 1 . . . . . . . . 4001 2 92 . 1 1 12 12 ILE HA H 1 3.39 . . 1 . . . . . . . . 4001 2 93 . 1 1 12 12 ILE HB H 1 1.67 . . 1 . . . . . . . . 4001 2 94 . 1 1 12 12 ILE HG12 H 1 1.81 . . 1 . . . . . . . . 4001 2 95 . 1 1 12 12 ILE HG13 H 1 1.81 . . 1 . . . . . . . . 4001 2 96 . 1 1 12 12 ILE HG21 H 1 0.1 . . 1 . . . . . . . . 4001 2 97 . 1 1 12 12 ILE HG22 H 1 0.1 . . 1 . . . . . . . . 4001 2 98 . 1 1 12 12 ILE HG23 H 1 0.1 . . 1 . . . . . . . . 4001 2 99 . 1 1 12 12 ILE HD11 H 1 0.1 . . 1 . . . . . . . . 4001 2 100 . 1 1 12 12 ILE HD12 H 1 0.1 . . 1 . . . . . . . . 4001 2 101 . 1 1 12 12 ILE HD13 H 1 0.1 . . 1 . . . . . . . . 4001 2 102 . 1 1 12 12 ILE H H 1 8.44 . . 1 . . . . . . . . 4001 2 103 . 1 1 12 12 ILE C C 13 177.86 . . 1 . . . . . . . . 4001 2 104 . 1 1 12 12 ILE CA C 13 66.05 . . 1 . . . . . . . . 4001 2 105 . 1 1 12 12 ILE CB C 13 38.25 . . 1 . . . . . . . . 4001 2 106 . 1 1 12 12 ILE CG1 C 13 38.25 . . 1 . . . . . . . . 4001 2 107 . 1 1 12 12 ILE N N 15 121.21 . . 1 . . . . . . . . 4001 2 108 . 1 1 15 15 PHE HA H 1 3.52 . . 1 . . . . . . . . 4001 2 109 . 1 1 15 15 PHE HB2 H 1 3.14 . . 2 . . . . . . . . 4001 2 110 . 1 1 15 15 PHE HB3 H 1 2.68 . . 2 . . . . . . . . 4001 2 111 . 1 1 15 15 PHE H H 1 8.47 . . 1 . . . . . . . . 4001 2 112 . 1 1 15 15 PHE C C 13 177.74 . . 1 . . . . . . . . 4001 2 113 . 1 1 15 15 PHE CA C 13 62.19 . . 1 . . . . . . . . 4001 2 114 . 1 1 15 15 PHE CB C 13 39.17 . . 1 . . . . . . . . 4001 2 115 . 1 1 15 15 PHE N N 15 119.76 . . 1 . . . . . . . . 4001 2 stop_ save_ ################################### # 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_chemical_shift_assignment_set_three _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_set_three _Assigned_chem_shift_list.Entry_ID 4001 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains one set of peak assignments for the protein segment from residues 1 to 15. Multiple resonances were not reported for all residues in this segment. ; _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 $sample_one . 4001 3 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 2 2 SER HA H 1 4.66 . . 1 . . . . . . . . 4001 3 2 . 1 1 2 2 SER H H 1 9.95 . . 1 . . . . . . . . 4001 3 3 . 1 1 2 2 SER C C 13 174.7 . . 1 . . . . . . . . 4001 3 4 . 1 1 2 2 SER CA C 13 57.44 . . 1 . . . . . . . . 4001 3 5 . 1 1 2 2 SER CB C 13 65.36 . . 1 . . . . . . . . 4001 3 6 . 1 1 2 2 SER N N 15 120.73 . . 1 . . . . . . . . 4001 3 7 . 1 1 4 4 LEU HA H 1 4.04 . . 1 . . . . . . . . 4001 3 8 . 1 1 4 4 LEU HB2 H 1 1.89 . . 2 . . . . . . . . 4001 3 9 . 1 1 4 4 LEU HB3 H 1 1.78 . . 2 . . . . . . . . 4001 3 10 . 1 1 4 4 LEU HG H 1 1.21 . . 1 . . . . . . . . 4001 3 11 . 1 1 4 4 LEU HD11 H 1 0.99 . . 2 . . . . . . . . 4001 3 12 . 1 1 4 4 LEU HD12 H 1 0.99 . . 2 . . . . . . . . 4001 3 13 . 1 1 4 4 LEU HD13 H 1 0.99 . . 2 . . . . . . . . 4001 3 14 . 1 1 4 4 LEU HD21 H 1 0.75 . . 2 . . . . . . . . 4001 3 15 . 1 1 4 4 LEU HD22 H 1 0.75 . . 2 . . . . . . . . 4001 3 16 . 1 1 4 4 LEU HD23 H 1 0.75 . . 2 . . . . . . . . 4001 3 17 . 1 1 4 4 LEU H H 1 9.01 . . 1 . . . . . . . . 4001 3 18 . 1 1 4 4 LEU C C 13 178.46 . . 1 . . . . . . . . 4001 3 19 . 1 1 4 4 LEU CA C 13 58.62 . . 1 . . . . . . . . 4001 3 20 . 1 1 4 4 LEU CB C 13 41.47 . . 1 . . . . . . . . 4001 3 21 . 1 1 4 4 LEU CG C 13 29.00 . . 1 . . . . . . . . 4001 3 22 . 1 1 4 4 LEU CD1 C 13 26.92 . . 2 . . . . . . . . 4001 3 23 . 1 1 4 4 LEU CD2 C 13 26.4 . . 2 . . . . . . . . 4001 3 24 . 1 1 4 4 LEU N N 15 121.93 . . 1 . . . . . . . . 4001 3 25 . 1 1 5 5 GLU HA H 1 3.33 . . 1 . . . . . . . . 4001 3 26 . 1 1 5 5 GLU HB2 H 1 2.00 . . 1 . . . . . . . . 4001 3 27 . 1 1 5 5 GLU HB3 H 1 2.00 . . 1 . . . . . . . . 4001 3 28 . 1 1 5 5 GLU H H 1 7.73 . . 1 . . . . . . . . 4001 3 29 . 1 1 5 5 GLU C C 13 178.46 . . 1 . . . . . . . . 4001 3 30 . 1 1 5 5 GLU CA C 13 59.4 . . 1 . . . . . . . . 4001 3 31 . 1 1 5 5 GLU CB C 13 29.5 . . 1 . . . . . . . . 4001 3 32 . 1 1 5 5 GLU CG C 13 37.88 . . 1 . . . . . . . . 4001 3 33 . 1 1 5 5 GLU N N 15 118.47 . . 1 . . . . . . . . 4001 3 34 . 1 1 6 6 LYS HA H 1 3.98 . . 1 . . . . . . . . 4001 3 35 . 1 1 6 6 LYS HB2 H 1 1.94 . . 1 . . . . . . . . 4001 3 36 . 1 1 6 6 LYS HB3 H 1 1.94 . . 1 . . . . . . . . 4001 3 37 . 1 1 6 6 LYS HG2 H 1 1.48 . . 1 . . . . . . . . 4001 3 38 . 1 1 6 6 LYS HG3 H 1 1.48 . . 1 . . . . . . . . 4001 3 39 . 1 1 6 6 LYS HD2 H 1 1.73 . . 1 . . . . . . . . 4001 3 40 . 1 1 6 6 LYS HD3 H 1 1.73 . . 1 . . . . . . . . 4001 3 41 . 1 1 6 6 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 4001 3 42 . 1 1 6 6 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 4001 3 43 . 1 1 6 6 LYS H H 1 7.88 . . 1 . . . . . . . . 4001 3 44 . 1 1 6 6 LYS C C 13 179.8 . . 1 . . . . . . . . 4001 3 45 . 1 1 6 6 LYS CA C 13 59.79 . . 1 . . . . . . . . 4001 3 46 . 1 1 6 6 LYS CB C 13 32.26 . . 1 . . . . . . . . 4001 3 47 . 1 1 6 6 LYS CG C 13 25.87 . . 1 . . . . . . . . 4001 3 48 . 1 1 6 6 LYS CD C 13 29.53 . . 1 . . . . . . . . 4001 3 49 . 1 1 6 6 LYS CE C 13 36.31 . . 1 . . . . . . . . 4001 3 50 . 1 1 6 6 LYS N N 15 118.15 . . 1 . . . . . . . . 4001 3 51 . 1 1 7 7 ALA HA H 1 4.28 . . 1 . . . . . . . . 4001 3 52 . 1 1 7 7 ALA HB1 H 1 1.67 . . 1 . . . . . . . . 4001 3 53 . 1 1 7 7 ALA HB2 H 1 1.67 . . 1 . . . . . . . . 4001 3 54 . 1 1 7 7 ALA HB3 H 1 1.67 . . 1 . . . . . . . . 4001 3 55 . 1 1 7 7 ALA H H 1 8.18 . . 1 . . . . . . . . 4001 3 56 . 1 1 7 7 ALA C C 13 179.31 . . 1 . . . . . . . . 4001 3 57 . 1 1 7 7 ALA CA C 13 55.1 . . 1 . . . . . . . . 4001 3 58 . 1 1 7 7 ALA CB C 13 17.53 . . 1 . . . . . . . . 4001 3 59 . 1 1 7 7 ALA N N 15 123.3 . . 1 . . . . . . . . 4001 3 60 . 1 1 9 9 VAL HA H 1 3.52 . . 1 . . . . . . . . 4001 3 61 . 1 1 9 9 VAL HB H 1 2.24 . . 1 . . . . . . . . 4001 3 62 . 1 1 9 9 VAL HG11 H 1 1.26 . . 2 . . . . . . . . 4001 3 63 . 1 1 9 9 VAL HG12 H 1 1.26 . . 2 . . . . . . . . 4001 3 64 . 1 1 9 9 VAL HG13 H 1 1.26 . . 2 . . . . . . . . 4001 3 65 . 1 1 9 9 VAL HG21 H 1 0.99 . . 2 . . . . . . . . 4001 3 66 . 1 1 9 9 VAL HG22 H 1 0.99 . . 2 . . . . . . . . 4001 3 67 . 1 1 9 9 VAL HG23 H 1 0.99 . . 2 . . . . . . . . 4001 3 68 . 1 1 9 9 VAL H H 1 8.34 . . 1 . . . . . . . . 4001 3 69 . 1 1 9 9 VAL C C 13 177.86 . . 1 . . . . . . . . 4001 3 70 . 1 1 9 9 VAL CA C 13 67.23 . . 1 . . . . . . . . 4001 3 71 . 1 1 9 9 VAL CB C 13 31.34 . . 1 . . . . . . . . 4001 3 72 . 1 1 9 9 VAL CG1 C 13 23.27 . . 2 . . . . . . . . 4001 3 73 . 1 1 9 9 VAL CG2 C 13 21.7 . . 2 . . . . . . . . 4001 3 74 . 1 1 9 9 VAL N N 15 119.2 . . 1 . . . . . . . . 4001 3 75 . 1 1 11 11 LEU HA H 1 4.12 . . 1 . . . . . . . . 4001 3 76 . 1 1 11 11 LEU HB2 H 1 2.52 . . 1 . . . . . . . . 4001 3 77 . 1 1 11 11 LEU HB3 H 1 2.52 . . 1 . . . . . . . . 4001 3 78 . 1 1 11 11 LEU HG H 1 1.81 . . 1 . . . . . . . . 4001 3 79 . 1 1 11 11 LEU HD11 H 1 0.96 . . 2 . . . . . . . . 4001 3 80 . 1 1 11 11 LEU HD12 H 1 0.96 . . 2 . . . . . . . . 4001 3 81 . 1 1 11 11 LEU HD13 H 1 0.96 . . 2 . . . . . . . . 4001 3 82 . 1 1 11 11 LEU HD21 H 1 1.08 . . 2 . . . . . . . . 4001 3 83 . 1 1 11 11 LEU HD22 H 1 1.08 . . 2 . . . . . . . . 4001 3 84 . 1 1 11 11 LEU HD23 H 1 1.08 . . 2 . . . . . . . . 4001 3 85 . 1 1 11 11 LEU H H 1 8.26 . . 1 . . . . . . . . 4001 3 86 . 1 1 11 11 LEU C C 13 179.43 . . 1 . . . . . . . . 4001 3 87 . 1 1 11 11 LEU CA C 13 59.03 . . 1 . . . . . . . . 4001 3 88 . 1 1 11 11 LEU CB C 13 42.39 . . 1 . . . . . . . . 4001 3 89 . 1 1 11 11 LEU CG C 13 27.44 . . 1 . . . . . . . . 4001 3 90 . 1 1 11 11 LEU CD1 C 13 26.08 . . 2 . . . . . . . . 4001 3 91 . 1 1 11 11 LEU CD2 C 13 24.94 . . 2 . . . . . . . . 4001 3 92 . 1 1 11 11 LEU N N 15 119.6 . . 1 . . . . . . . . 4001 3 93 . 1 1 12 12 ILE HA H 1 3.39 . . 1 . . . . . . . . 4001 3 94 . 1 1 12 12 ILE HB H 1 1.67 . . 1 . . . . . . . . 4001 3 95 . 1 1 12 12 ILE HG12 H 1 1.81 . . 1 . . . . . . . . 4001 3 96 . 1 1 12 12 ILE HG13 H 1 1.81 . . 1 . . . . . . . . 4001 3 97 . 1 1 12 12 ILE HG21 H 1 0.1 . . 1 . . . . . . . . 4001 3 98 . 1 1 12 12 ILE HG22 H 1 0.1 . . 1 . . . . . . . . 4001 3 99 . 1 1 12 12 ILE HG23 H 1 0.1 . . 1 . . . . . . . . 4001 3 100 . 1 1 12 12 ILE HD11 H 1 0.1 . . 1 . . . . . . . . 4001 3 101 . 1 1 12 12 ILE HD12 H 1 0.1 . . 1 . . . . . . . . 4001 3 102 . 1 1 12 12 ILE HD13 H 1 0.1 . . 1 . . . . . . . . 4001 3 103 . 1 1 12 12 ILE H H 1 8.39 . . 1 . . . . . . . . 4001 3 104 . 1 1 12 12 ILE C C 13 177.86 . . 1 . . . . . . . . 4001 3 105 . 1 1 12 12 ILE CA C 13 66.05 . . 1 . . . . . . . . 4001 3 106 . 1 1 12 12 ILE CB C 13 38.25 . . 1 . . . . . . . . 4001 3 107 . 1 1 12 12 ILE CG1 C 13 38.25 . . 1 . . . . . . . . 4001 3 108 . 1 1 12 12 ILE N N 15 121.21 . . 1 . . . . . . . . 4001 3 109 . 1 1 15 15 PHE HA H 1 3.52 . . 1 . . . . . . . . 4001 3 110 . 1 1 15 15 PHE HB2 H 1 3.14 . . 2 . . . . . . . . 4001 3 111 . 1 1 15 15 PHE HB3 H 1 2.68 . . 2 . . . . . . . . 4001 3 112 . 1 1 15 15 PHE H H 1 8.43 . . 1 . . . . . . . . 4001 3 113 . 1 1 15 15 PHE C C 13 177.74 . . 1 . . . . . . . . 4001 3 114 . 1 1 15 15 PHE CA C 13 62.19 . . 1 . . . . . . . . 4001 3 115 . 1 1 15 15 PHE CB C 13 39.17 . . 1 . . . . . . . . 4001 3 116 . 1 1 15 15 PHE N N 15 119.84 . . 1 . . . . . . . . 4001 3 stop_ save_ ################################### # 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_chemical_shift_assignment_set_four _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_set_four _Assigned_chem_shift_list.Entry_ID 4001 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains one set of peak assignments for the protein segment from residues 1 to 15. Multiple resonances were not reported for all residues in this segment. ; _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 $sample_one . 4001 4 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 4 4 LEU HA H 1 4.04 . . 1 . . . . . . . . 4001 4 2 . 1 1 4 4 LEU HB2 H 1 1.89 . . 2 . . . . . . . . 4001 4 3 . 1 1 4 4 LEU HB3 H 1 1.75 . . 2 . . . . . . . . 4001 4 4 . 1 1 4 4 LEU HG H 1 1.21 . . 1 . . . . . . . . 4001 4 5 . 1 1 4 4 LEU HD11 H 1 0.99 . . 2 . . . . . . . . 4001 4 6 . 1 1 4 4 LEU HD12 H 1 0.99 . . 2 . . . . . . . . 4001 4 7 . 1 1 4 4 LEU HD13 H 1 0.99 . . 2 . . . . . . . . 4001 4 8 . 1 1 4 4 LEU HD21 H 1 0.75 . . 2 . . . . . . . . 4001 4 9 . 1 1 4 4 LEU HD22 H 1 0.75 . . 2 . . . . . . . . 4001 4 10 . 1 1 4 4 LEU HD23 H 1 0.75 . . 2 . . . . . . . . 4001 4 11 . 1 1 4 4 LEU H H 1 8.92 . . 1 . . . . . . . . 4001 4 12 . 1 1 4 4 LEU C C 13 178.46 . . 1 . . . . . . . . 4001 4 13 . 1 1 4 4 LEU CA C 13 58.62 . . 1 . . . . . . . . 4001 4 14 . 1 1 4 4 LEU CB C 13 41.93 . . 1 . . . . . . . . 4001 4 15 . 1 1 4 4 LEU CG C 13 29.00 . . 1 . . . . . . . . 4001 4 16 . 1 1 4 4 LEU CD1 C 13 26.92 . . 2 . . . . . . . . 4001 4 17 . 1 1 4 4 LEU CD2 C 13 26.4 . . 2 . . . . . . . . 4001 4 18 . 1 1 4 4 LEU N N 15 121.62 . . 1 . . . . . . . . 4001 4 19 . 1 1 6 6 LYS HA H 1 3.9 . . 1 . . . . . . . . 4001 4 20 . 1 1 6 6 LYS HB2 H 1 1.89 . . 1 . . . . . . . . 4001 4 21 . 1 1 6 6 LYS HB3 H 1 1.89 . . 1 . . . . . . . . 4001 4 22 . 1 1 6 6 LYS HG2 H 1 1.48 . . 1 . . . . . . . . 4001 4 23 . 1 1 6 6 LYS HG3 H 1 1.48 . . 1 . . . . . . . . 4001 4 24 . 1 1 6 6 LYS HD2 H 1 1.73 . . 1 . . . . . . . . 4001 4 25 . 1 1 6 6 LYS HD3 H 1 1.73 . . 1 . . . . . . . . 4001 4 26 . 1 1 6 6 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 4001 4 27 . 1 1 6 6 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 4001 4 28 . 1 1 6 6 LYS H H 1 8.51 . . 1 . . . . . . . . 4001 4 29 . 1 1 6 6 LYS C C 13 179.8 . . 1 . . . . . . . . 4001 4 30 . 1 1 6 6 LYS CA C 13 60.31 . . 1 . . . . . . . . 4001 4 31 . 1 1 6 6 LYS CB C 13 32.72 . . 1 . . . . . . . . 4001 4 32 . 1 1 6 6 LYS CG C 13 25.87 . . 1 . . . . . . . . 4001 4 33 . 1 1 6 6 LYS CD C 13 29.53 . . 1 . . . . . . . . 4001 4 34 . 1 1 6 6 LYS CE C 13 36.31 . . 1 . . . . . . . . 4001 4 35 . 1 1 6 6 LYS N N 15 117.59 . . 1 . . . . . . . . 4001 4 stop_ save_ ################################### # 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_chemical_shift_assignment_set_five _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_set_five _Assigned_chem_shift_list.Entry_ID 4001 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains one set of peak assignments reported for residues in the protein segment from residues 41 to 46. ; _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 $sample_one . 4001 5 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 42 42 SER HA H 1 4.01 . . 1 . . . . . . . . 4001 5 2 . 1 1 42 42 SER HB2 H 1 3.85 . . 1 . . . . . . . . 4001 5 3 . 1 1 42 42 SER HB3 H 1 3.85 . . 1 . . . . . . . . 4001 5 4 . 1 1 42 42 SER H H 1 6.7 . . 1 . . . . . . . . 4001 5 5 . 1 1 42 42 SER C C 13 176.52 . . 1 . . . . . . . . 4001 5 6 . 1 1 42 42 SER CA C 13 62.68 . . 1 . . . . . . . . 4001 5 7 . 1 1 42 42 SER CB C 13 61.92 . . 1 . . . . . . . . 4001 5 8 . 1 1 42 42 SER N N 15 111.79 . . 1 . . . . . . . . 4001 5 9 . 1 1 43 43 HIS HA H 1 4.64 . . 1 . . . . . . . . 4001 5 10 . 1 1 43 43 HIS HB2 H 1 3.6 . . 2 . . . . . . . . 4001 5 11 . 1 1 43 43 HIS HB3 H 1 3.33 . . 2 . . . . . . . . 4001 5 12 . 1 1 43 43 HIS H H 1 9.71 . . 1 . . . . . . . . 4001 5 13 . 1 1 43 43 HIS C C 13 179.07 . . 1 . . . . . . . . 4001 5 14 . 1 1 43 43 HIS CA C 13 59.4 . . 1 . . . . . . . . 4001 5 15 . 1 1 43 43 HIS CB C 13 27.2 . . 1 . . . . . . . . 4001 5 16 . 1 1 43 43 HIS N N 15 122.9 . . 1 . . . . . . . . 4001 5 17 . 1 1 44 44 PHE HA H 1 4.64 . . 1 . . . . . . . . 4001 5 18 . 1 1 44 44 PHE HB2 H 1 3.41 . . 1 . . . . . . . . 4001 5 19 . 1 1 44 44 PHE HB3 H 1 3.41 . . 1 . . . . . . . . 4001 5 20 . 1 1 44 44 PHE H H 1 8.47 . . 1 . . . . . . . . 4001 5 21 . 1 1 44 44 PHE C C 13 178.59 . . 1 . . . . . . . . 4001 5 22 . 1 1 44 44 PHE CA C 13 57.84 . . 1 . . . . . . . . 4001 5 23 . 1 1 44 44 PHE CB C 13 36.41 . . 1 . . . . . . . . 4001 5 24 . 1 1 44 44 PHE N N 15 123.86 . . 1 . . . . . . . . 4001 5 25 . 1 1 45 45 LEU HA H 1 4.04 . . 1 . . . . . . . . 4001 5 26 . 1 1 45 45 LEU HB2 H 1 1.75 . . 1 . . . . . . . . 4001 5 27 . 1 1 45 45 LEU HB3 H 1 1.75 . . 1 . . . . . . . . 4001 5 28 . 1 1 45 45 LEU HG H 1 1.62 . . 1 . . . . . . . . 4001 5 29 . 1 1 45 45 LEU HD11 H 1 0.75 . . 1 . . . . . . . . 4001 5 30 . 1 1 45 45 LEU HD12 H 1 0.75 . . 1 . . . . . . . . 4001 5 31 . 1 1 45 45 LEU HD13 H 1 0.75 . . 1 . . . . . . . . 4001 5 32 . 1 1 45 45 LEU HD21 H 1 0.75 . . 1 . . . . . . . . 4001 5 33 . 1 1 45 45 LEU HD22 H 1 0.75 . . 1 . . . . . . . . 4001 5 34 . 1 1 45 45 LEU HD23 H 1 0.75 . . 1 . . . . . . . . 4001 5 35 . 1 1 45 45 LEU H H 1 8.33 . . 1 . . . . . . . . 4001 5 36 . 1 1 45 45 LEU C C 13 177.74 . . 1 . . . . . . . . 4001 5 37 . 1 1 45 45 LEU CA C 13 56.4 . . 1 . . . . . . . . 4001 5 38 . 1 1 45 45 LEU CB C 13 41.47 . . 1 . . . . . . . . 4001 5 39 . 1 1 45 45 LEU CG C 13 26.4 . . 1 . . . . . . . . 4001 5 40 . 1 1 45 45 LEU CD1 C 13 23.27 . . 1 . . . . . . . . 4001 5 41 . 1 1 45 45 LEU CD2 C 13 23.27 . . 1 . . . . . . . . 4001 5 42 . 1 1 45 45 LEU N N 15 115.09 . . 1 . . . . . . . . 4001 5 43 . 1 1 46 46 GLU HA H 1 4.23 . . 1 . . . . . . . . 4001 5 44 . 1 1 46 46 GLU HB2 H 1 2.24 . . 1 . . . . . . . . 4001 5 45 . 1 1 46 46 GLU HB3 H 1 2.24 . . 1 . . . . . . . . 4001 5 46 . 1 1 46 46 GLU HG2 H 1 2.79 . . 2 . . . . . . . . 4001 5 47 . 1 1 46 46 GLU HG3 H 1 2.35 . . 2 . . . . . . . . 4001 5 48 . 1 1 46 46 GLU H H 1 7.35 . . 1 . . . . . . . . 4001 5 49 . 1 1 46 46 GLU C C 13 177.25 . . 1 . . . . . . . . 4001 5 50 . 1 1 46 46 GLU CA C 13 57.84 . . 1 . . . . . . . . 4001 5 51 . 1 1 46 46 GLU CB C 13 30.42 . . 1 . . . . . . . . 4001 5 52 . 1 1 46 46 GLU CG C 13 36.83 . . 1 . . . . . . . . 4001 5 53 . 1 1 46 46 GLU N N 15 118.63 . . 1 . . . . . . . . 4001 5 54 . 1 1 47 47 GLU HA H 1 4.64 . . 1 . . . . . . . . 4001 5 55 . 1 1 47 47 GLU HB2 H 1 1.97 . . 1 . . . . . . . . 4001 5 56 . 1 1 47 47 GLU HB3 H 1 1.97 . . 1 . . . . . . . . 4001 5 57 . 1 1 47 47 GLU HG2 H 1 2.22 . . 1 . . . . . . . . 4001 5 58 . 1 1 47 47 GLU HG3 H 1 2.22 . . 1 . . . . . . . . 4001 5 59 . 1 1 47 47 GLU H H 1 7.64 . . 1 . . . . . . . . 4001 5 60 . 1 1 47 47 GLU C C 13 174.58 . . 1 . . . . . . . . 4001 5 61 . 1 1 47 47 GLU CA C 13 54.31 . . 1 . . . . . . . . 4001 5 62 . 1 1 47 47 GLU CB C 13 29.96 . . 1 . . . . . . . . 4001 5 63 . 1 1 47 47 GLU CG C 13 35.27 . . 1 . . . . . . . . 4001 5 64 . 1 1 47 47 GLU N N 15 119.28 . . 1 . . . . . . . . 4001 5 stop_ save_ ################################### # 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_chemical_shift_assignment_set_six _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_set_six _Assigned_chem_shift_list.Entry_ID 4001 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains one set of peak assignments reported for residues in the protein segment from residues 41 to 46. ; _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 $sample_one . 4001 6 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 42 42 SER HA H 1 3.96 . . 1 . . . . . . . . 4001 6 2 . 1 1 42 42 SER HB2 H 1 3.79 . . 1 . . . . . . . . 4001 6 3 . 1 1 42 42 SER HB3 H 1 3.79 . . 1 . . . . . . . . 4001 6 4 . 1 1 42 42 SER H H 1 6.71 . . 1 . . . . . . . . 4001 6 5 . 1 1 42 42 SER C C 13 176.28 . . 1 . . . . . . . . 4001 6 6 . 1 1 42 42 SER CA C 13 62.68 . . 1 . . . . . . . . 4001 6 7 . 1 1 42 42 SER CB C 13 61.9 . . 1 . . . . . . . . 4001 6 8 . 1 1 42 42 SER N N 15 112.27 . . 1 . . . . . . . . 4001 6 9 . 1 1 43 43 HIS HA H 1 4.61 . . 1 . . . . . . . . 4001 6 10 . 1 1 43 43 HIS HB2 H 1 3.49 . . 2 . . . . . . . . 4001 6 11 . 1 1 43 43 HIS HB3 H 1 3.36 . . 2 . . . . . . . . 4001 6 12 . 1 1 43 43 HIS H H 1 9.57 . . 1 . . . . . . . . 4001 6 13 . 1 1 43 43 HIS C C 13 179.31 . . 1 . . . . . . . . 4001 6 14 . 1 1 43 43 HIS CA C 13 59.79 . . 1 . . . . . . . . 4001 6 15 . 1 1 43 43 HIS CB C 13 26.74 . . 1 . . . . . . . . 4001 6 16 . 1 1 43 43 HIS N N 15 122.25 . . 1 . . . . . . . . 4001 6 17 . 1 1 44 44 PHE HA H 1 4.64 . . 1 . . . . . . . . 4001 6 18 . 1 1 44 44 PHE HB2 H 1 3.44 . . 1 . . . . . . . . 4001 6 19 . 1 1 44 44 PHE HB3 H 1 3.44 . . 1 . . . . . . . . 4001 6 20 . 1 1 44 44 PHE H H 1 8.33 . . 1 . . . . . . . . 4001 6 21 . 1 1 44 44 PHE C C 13 178.46 . . 1 . . . . . . . . 4001 6 22 . 1 1 44 44 PHE CA C 13 57.84 . . 1 . . . . . . . . 4001 6 23 . 1 1 44 44 PHE CB C 13 36.41 . . 1 . . . . . . . . 4001 6 24 . 1 1 44 44 PHE N N 15 123.78 . . 1 . . . . . . . . 4001 6 25 . 1 1 45 45 LEU HA H 1 4.07 . . 1 . . . . . . . . 4001 6 26 . 1 1 45 45 LEU HB2 H 1 1.73 . . 1 . . . . . . . . 4001 6 27 . 1 1 45 45 LEU HB3 H 1 1.73 . . 1 . . . . . . . . 4001 6 28 . 1 1 45 45 LEU HG H 1 1.59 . . 1 . . . . . . . . 4001 6 29 . 1 1 45 45 LEU HD11 H 1 0.75 . . 1 . . . . . . . . 4001 6 30 . 1 1 45 45 LEU HD12 H 1 0.75 . . 1 . . . . . . . . 4001 6 31 . 1 1 45 45 LEU HD13 H 1 0.75 . . 1 . . . . . . . . 4001 6 32 . 1 1 45 45 LEU HD21 H 1 0.75 . . 1 . . . . . . . . 4001 6 33 . 1 1 45 45 LEU HD22 H 1 0.75 . . 1 . . . . . . . . 4001 6 34 . 1 1 45 45 LEU HD23 H 1 0.75 . . 1 . . . . . . . . 4001 6 35 . 1 1 45 45 LEU H H 1 8.28 . . 1 . . . . . . . . 4001 6 36 . 1 1 45 45 LEU C C 13 177.74 . . 1 . . . . . . . . 4001 6 37 . 1 1 45 45 LEU CA C 13 56.4 . . 1 . . . . . . . . 4001 6 38 . 1 1 45 45 LEU CB C 13 41.47 . . 1 . . . . . . . . 4001 6 39 . 1 1 45 45 LEU CG C 13 26.4 . . 1 . . . . . . . . 4001 6 40 . 1 1 45 45 LEU CD1 C 13 23.27 . . 1 . . . . . . . . 4001 6 41 . 1 1 45 45 LEU CD2 C 13 23.27 . . 1 . . . . . . . . 4001 6 42 . 1 1 45 45 LEU N N 15 115.41 . . 1 . . . . . . . . 4001 6 43 . 1 1 46 46 GLU HA H 1 4.23 . . 1 . . . . . . . . 4001 6 44 . 1 1 46 46 GLU HB2 H 1 2.24 . . 1 . . . . . . . . 4001 6 45 . 1 1 46 46 GLU HB3 H 1 2.24 . . 1 . . . . . . . . 4001 6 46 . 1 1 46 46 GLU HG2 H 1 2.79 . . 2 . . . . . . . . 4001 6 47 . 1 1 46 46 GLU HG3 H 1 2.35 . . 2 . . . . . . . . 4001 6 48 . 1 1 46 46 GLU H H 1 7.35 . . 1 . . . . . . . . 4001 6 49 . 1 1 46 46 GLU C C 13 177.25 . . 1 . . . . . . . . 4001 6 50 . 1 1 46 46 GLU CA C 13 57.84 . . 1 . . . . . . . . 4001 6 51 . 1 1 46 46 GLU CB C 13 30.42 . . 1 . . . . . . . . 4001 6 52 . 1 1 46 46 GLU CG C 13 36.83 . . 1 . . . . . . . . 4001 6 53 . 1 1 46 46 GLU N N 15 118.63 . . 1 . . . . . . . . 4001 6 54 . 1 1 47 47 GLU HA H 1 4.58 . . 1 . . . . . . . . 4001 6 55 . 1 1 47 47 GLU HB2 H 1 1.97 . . 1 . . . . . . . . 4001 6 56 . 1 1 47 47 GLU HB3 H 1 1.97 . . 1 . . . . . . . . 4001 6 57 . 1 1 47 47 GLU HG2 H 1 2.22 . . 1 . . . . . . . . 4001 6 58 . 1 1 47 47 GLU HG3 H 1 2.22 . . 1 . . . . . . . . 4001 6 59 . 1 1 47 47 GLU H H 1 7.67 . . 1 . . . . . . . . 4001 6 60 . 1 1 47 47 GLU C C 13 174.58 . . 1 . . . . . . . . 4001 6 61 . 1 1 47 47 GLU CA C 13 54.31 . . 1 . . . . . . . . 4001 6 62 . 1 1 47 47 GLU CB C 13 29.96 . . 1 . . . . . . . . 4001 6 63 . 1 1 47 47 GLU CG C 13 35.27 . . 1 . . . . . . . . 4001 6 64 . 1 1 47 47 GLU N N 15 119.36 . . 1 . . . . . . . . 4001 6 stop_ save_ ################################### # 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_chemical_shift_assignment_set_seven _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_set_seven _Assigned_chem_shift_list.Entry_ID 4001 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains one set of peak assignments reported for residues in the protein segment from residues 41 to 46. Multiple resonances were not reported for all residues in this segment. ; _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 $sample_one . 4001 7 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 42 42 SER HA H 1 4.04 . . 1 . . . . . . . . 4001 7 2 . 1 1 42 42 SER HB2 H 1 3.88 . . 1 . . . . . . . . 4001 7 3 . 1 1 42 42 SER HB3 H 1 3.88 . . 1 . . . . . . . . 4001 7 4 . 1 1 42 42 SER H H 1 6.78 . . 1 . . . . . . . . 4001 7 5 . 1 1 42 42 SER C C 13 176.4 . . 1 . . . . . . . . 4001 7 6 . 1 1 42 42 SER CA C 13 62.68 . . 1 . . . . . . . . 4001 7 7 . 1 1 42 42 SER CB C 13 61.9 . . 1 . . . . . . . . 4001 7 8 . 1 1 42 42 SER N N 15 112.75 . . 1 . . . . . . . . 4001 7 9 . 1 1 43 43 HIS HA H 1 4.69 . . 1 . . . . . . . . 4001 7 10 . 1 1 43 43 HIS HB2 H 1 3.49 . . 2 . . . . . . . . 4001 7 11 . 1 1 43 43 HIS HB3 H 1 3.33 . . 2 . . . . . . . . 4001 7 12 . 1 1 43 43 HIS H H 1 9.46 . . 1 . . . . . . . . 4001 7 13 . 1 1 43 43 HIS C C 13 179.31 . . 1 . . . . . . . . 4001 7 14 . 1 1 43 43 HIS CA C 13 59.4 . . 1 . . . . . . . . 4001 7 15 . 1 1 43 43 HIS CB C 13 27.2 . . 1 . . . . . . . . 4001 7 16 . 1 1 43 43 HIS N N 15 121.37 . . 1 . . . . . . . . 4001 7 17 . 1 1 45 45 LEU HA H 1 4.07 . . 1 . . . . . . . . 4001 7 18 . 1 1 45 45 LEU HB2 H 1 1.75 . . 1 . . . . . . . . 4001 7 19 . 1 1 45 45 LEU HB3 H 1 1.75 . . 1 . . . . . . . . 4001 7 20 . 1 1 45 45 LEU HG H 1 1.62 . . 1 . . . . . . . . 4001 7 21 . 1 1 45 45 LEU HD11 H 1 0.78 . . 1 . . . . . . . . 4001 7 22 . 1 1 45 45 LEU HD12 H 1 0.78 . . 1 . . . . . . . . 4001 7 23 . 1 1 45 45 LEU HD13 H 1 0.78 . . 1 . . . . . . . . 4001 7 24 . 1 1 45 45 LEU HD21 H 1 0.78 . . 1 . . . . . . . . 4001 7 25 . 1 1 45 45 LEU HD22 H 1 0.78 . . 1 . . . . . . . . 4001 7 26 . 1 1 45 45 LEU HD23 H 1 0.78 . . 1 . . . . . . . . 4001 7 27 . 1 1 45 45 LEU H H 1 8.15 . . 1 . . . . . . . . 4001 7 28 . 1 1 45 45 LEU C C 13 177.62 . . 1 . . . . . . . . 4001 7 29 . 1 1 45 45 LEU CA C 13 56.4 . . 1 . . . . . . . . 4001 7 30 . 1 1 45 45 LEU CB C 13 41.47 . . 1 . . . . . . . . 4001 7 31 . 1 1 45 45 LEU CG C 13 26.4 . . 1 . . . . . . . . 4001 7 32 . 1 1 45 45 LEU CD1 C 13 23.27 . . 1 . . . . . . . . 4001 7 33 . 1 1 45 45 LEU CD2 C 13 23.27 . . 1 . . . . . . . . 4001 7 34 . 1 1 45 45 LEU N N 15 115.33 . . 1 . . . . . . . . 4001 7 35 . 1 1 46 46 GLU HA H 1 4.23 . . 1 . . . . . . . . 4001 7 36 . 1 1 46 46 GLU HB2 H 1 2.24 . . 1 . . . . . . . . 4001 7 37 . 1 1 46 46 GLU HB3 H 1 2.24 . . 1 . . . . . . . . 4001 7 38 . 1 1 46 46 GLU HG2 H 1 2.79 . . 2 . . . . . . . . 4001 7 39 . 1 1 46 46 GLU HG3 H 1 2.35 . . 2 . . . . . . . . 4001 7 40 . 1 1 46 46 GLU H H 1 7.32 . . 1 . . . . . . . . 4001 7 41 . 1 1 46 46 GLU C C 13 177.25 . . 1 . . . . . . . . 4001 7 42 . 1 1 46 46 GLU CA C 13 57.84 . . 1 . . . . . . . . 4001 7 43 . 1 1 46 46 GLU CB C 13 30.42 . . 1 . . . . . . . . 4001 7 44 . 1 1 46 46 GLU CG C 13 36.83 . . 1 . . . . . . . . 4001 7 45 . 1 1 46 46 GLU N N 15 118.63 . . 1 . . . . . . . . 4001 7 46 . 1 1 47 47 GLU HA H 1 4.64 . . 1 . . . . . . . . 4001 7 47 . 1 1 47 47 GLU HB2 H 1 1.97 . . 1 . . . . . . . . 4001 7 48 . 1 1 47 47 GLU HB3 H 1 1.97 . . 1 . . . . . . . . 4001 7 49 . 1 1 47 47 GLU HG2 H 1 2.22 . . 1 . . . . . . . . 4001 7 50 . 1 1 47 47 GLU HG3 H 1 2.22 . . 1 . . . . . . . . 4001 7 51 . 1 1 47 47 GLU H H 1 7.63 . . 1 . . . . . . . . 4001 7 52 . 1 1 47 47 GLU C C 13 174.58 . . 1 . . . . . . . . 4001 7 53 . 1 1 47 47 GLU CA C 13 54.31 . . 1 . . . . . . . . 4001 7 54 . 1 1 47 47 GLU CB C 13 29.96 . . 1 . . . . . . . . 4001 7 55 . 1 1 47 47 GLU CG C 13 35.27 . . 1 . . . . . . . . 4001 7 56 . 1 1 47 47 GLU N N 15 119.52 . . 1 . . . . . . . . 4001 7 stop_ save_