################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 6251 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H-15N HSQC' 1 $sample_1 . 6251 1 2 HNCACB 1 $sample_1 . 6251 1 3 CBCA(CO)NH 1 $sample_1 . 6251 1 4 HBHA(CBCA)NH 1 $sample_1 . 6251 1 5 HBHA(CBCA)(CO)NH 1 $sample_1 . 6251 1 6 '1H-15N slow exchange spectra' 1 $sample_1 . 6251 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 2 2 THR H H 1 8.65 0.01 . 1 . . . . . . . . 6251 1 2 . 1 1 2 2 THR N N 15 115.7 0.2 . 1 . . . . . . . . 6251 1 3 . 1 1 2 2 THR CA C 13 61.9 0.5 . 1 . . . . . . . . 6251 1 4 . 1 1 2 2 THR CB C 13 69.9 0.5 . 1 . . . . . . . . 6251 1 5 . 1 1 3 3 SER H H 1 8.55 0.01 . 1 . . . . . . . . 6251 1 6 . 1 1 3 3 SER N N 15 119.5 0.2 . 1 . . . . . . . . 6251 1 7 . 1 1 3 3 SER CA C 13 58 0.5 . 1 . . . . . . . . 6251 1 8 . 1 1 3 3 SER CB C 13 63.9 0.5 . 1 . . . . . . . . 6251 1 9 . 1 1 4 4 THR H H 1 8.35 0.01 . 1 . . . . . . . . 6251 1 10 . 1 1 4 4 THR N N 15 117.6 0.2 . 1 . . . . . . . . 6251 1 11 . 1 1 4 4 THR CA C 13 61.9 0.5 . 1 . . . . . . . . 6251 1 12 . 1 1 4 4 THR CB C 13 69.5 0.5 . 1 . . . . . . . . 6251 1 13 . 1 1 13 13 THR H H 1 8.15 0.01 . 1 . . . . . . . . 6251 1 14 . 1 1 13 13 THR N N 15 110.1 0.2 . 1 . . . . . . . . 6251 1 15 . 1 1 13 13 THR CA C 13 60.2 0.5 . 1 . . . . . . . . 6251 1 16 . 1 1 13 13 THR CB C 13 71.5 0.5 . 1 . . . . . . . . 6251 1 17 . 1 1 13 13 THR HA H 1 4.7 0.05 . 1 . . . . . . . . 6251 1 18 . 1 1 13 13 THR HB H 1 4.09 0.05 . 1 . . . . . . . . 6251 1 19 . 1 1 14 14 LEU H H 1 9.21 0.01 . 1 . . . . . . . . 6251 1 20 . 1 1 14 14 LEU N N 15 126.1 0.2 . 1 . . . . . . . . 6251 1 21 . 1 1 14 14 LEU CA C 13 56.5 0.5 . 1 . . . . . . . . 6251 1 22 . 1 1 14 14 LEU CB C 13 43.1 0.5 . 1 . . . . . . . . 6251 1 23 . 1 1 16 16 LYS H H 1 7.74 0.01 . 1 . . . . . . . . 6251 1 24 . 1 1 16 16 LYS N N 15 115.9 0.2 . 1 . . . . . . . . 6251 1 25 . 1 1 16 16 LYS CA C 13 56.3 0.5 . 1 . . . . . . . . 6251 1 26 . 1 1 16 16 LYS CB C 13 36.1 0.5 . 1 . . . . . . . . 6251 1 27 . 1 1 16 16 LYS HA H 1 4.32 0.05 . 1 . . . . . . . . 6251 1 28 . 1 1 17 17 ALA H H 1 9.5 0.01 . 1 . . . . . . . . 6251 1 29 . 1 1 17 17 ALA N N 15 131.1 0.2 . 1 . . . . . . . . 6251 1 30 . 1 1 17 17 ALA CA C 13 51.3 0.5 . 1 . . . . . . . . 6251 1 31 . 1 1 17 17 ALA CB C 13 19 0.5 . 1 . . . . . . . . 6251 1 32 . 1 1 17 17 ALA HA H 1 4.58 0.05 . 1 . . . . . . . . 6251 1 33 . 1 1 18 18 ILE H H 1 7.88 0.01 . 1 . . . . . . . . 6251 1 34 . 1 1 18 18 ILE N N 15 126.3 0.2 . 1 . . . . . . . . 6251 1 35 . 1 1 18 18 ILE CA C 13 63.7 0.5 . 1 . . . . . . . . 6251 1 36 . 1 1 20 20 GLY H H 1 8.85 0.01 . 1 . . . . . . . . 6251 1 37 . 1 1 20 20 GLY N N 15 105.5 0.2 . 1 . . . . . . . . 6251 1 38 . 1 1 20 20 GLY CA C 13 47.6 0.5 . 1 . . . . . . . . 6251 1 39 . 1 1 20 20 GLY HA2 H 1 4.05 0.05 . 1 . . . . . . . . 6251 1 40 . 1 1 20 20 GLY HA3 H 1 4.05 0.05 . 1 . . . . . . . . 6251 1 41 . 1 1 21 21 ASP H H 1 8.4 0.01 . 1 . . . . . . . . 6251 1 42 . 1 1 21 21 ASP N N 15 118.1 0.2 . 1 . . . . . . . . 6251 1 43 . 1 1 21 21 ASP CA C 13 54.1 0.5 . 1 . . . . . . . . 6251 1 44 . 1 1 21 21 ASP CB C 13 43.2 0.5 . 1 . . . . . . . . 6251 1 45 . 1 1 22 22 THR H H 1 7.54 0.01 . 1 . . . . . . . . 6251 1 46 . 1 1 22 22 THR N N 15 116.8 0.2 . 1 . . . . . . . . 6251 1 47 . 1 1 22 22 THR CA C 13 62.3 0.5 . 1 . . . . . . . . 6251 1 48 . 1 1 22 22 THR CB C 13 70 0.5 . 1 . . . . . . . . 6251 1 49 . 1 1 22 22 THR HA H 1 5.4 0.05 . 1 . . . . . . . . 6251 1 50 . 1 1 22 22 THR HB H 1 3.84 0.05 . 1 . . . . . . . . 6251 1 51 . 1 1 23 23 VAL H H 1 9.18 0.01 . 1 . . . . . . . . 6251 1 52 . 1 1 23 23 VAL N N 15 124.4 0.2 . 1 . . . . . . . . 6251 1 53 . 1 1 23 23 VAL CA C 13 59.7 0.5 . 1 . . . . . . . . 6251 1 54 . 1 1 23 23 VAL CB C 13 35.6 0.5 . 1 . . . . . . . . 6251 1 55 . 1 1 24 24 LYS H H 1 8.79 0.01 . 1 . . . . . . . . 6251 1 56 . 1 1 24 24 LYS N N 15 127.4 0.2 . 1 . . . . . . . . 6251 1 57 . 1 1 24 24 LYS CA C 13 54.8 0.5 . 1 . . . . . . . . 6251 1 58 . 1 1 24 24 LYS CB C 13 35.1 0.5 . 1 . . . . . . . . 6251 1 59 . 1 1 24 24 LYS HA H 1 5.48 0.05 . 1 . . . . . . . . 6251 1 60 . 1 1 25 25 LEU H H 1 9.29 0.01 . 1 . . . . . . . . 6251 1 61 . 1 1 25 25 LEU N N 15 126.4 0.2 . 1 . . . . . . . . 6251 1 62 . 1 1 25 25 LEU CA C 13 52.6 0.5 . 1 . . . . . . . . 6251 1 63 . 1 1 25 25 LEU CB C 13 45.8 0.5 . 1 . . . . . . . . 6251 1 64 . 1 1 25 25 LEU HA H 1 5.18 0.05 . 1 . . . . . . . . 6251 1 65 . 1 1 26 26 MET H H 1 9.67 0.01 . 1 . . . . . . . . 6251 1 66 . 1 1 26 26 MET N N 15 122.7 0.2 . 1 . . . . . . . . 6251 1 67 . 1 1 26 26 MET CA C 13 54.3 0.5 . 1 . . . . . . . . 6251 1 68 . 1 1 26 26 MET CB C 13 32.3 0.5 . 1 . . . . . . . . 6251 1 69 . 1 1 27 27 TYR H H 1 8.91 0.01 . 1 . . . . . . . . 6251 1 70 . 1 1 27 27 TYR N N 15 130.3 0.2 . 1 . . . . . . . . 6251 1 71 . 1 1 27 27 TYR CA C 13 56.5 0.5 . 1 . . . . . . . . 6251 1 72 . 1 1 27 27 TYR CB C 13 41 0.5 . 1 . . . . . . . . 6251 1 73 . 1 1 28 28 LYS H H 1 9.31 0.01 . 1 . . . . . . . . 6251 1 74 . 1 1 28 28 LYS N N 15 128.7 0.2 . 1 . . . . . . . . 6251 1 75 . 1 1 28 28 LYS CA C 13 56.9 0.5 . 1 . . . . . . . . 6251 1 76 . 1 1 28 28 LYS CB C 13 30.2 0.5 . 1 . . . . . . . . 6251 1 77 . 1 1 28 28 LYS HA H 1 3.56 0.05 . 1 . . . . . . . . 6251 1 78 . 1 1 29 29 GLY H H 1 8.39 0.01 . 1 . . . . . . . . 6251 1 79 . 1 1 29 29 GLY N N 15 103.2 0.2 . 1 . . . . . . . . 6251 1 80 . 1 1 29 29 GLY CA C 13 45.8 0.5 . 1 . . . . . . . . 6251 1 81 . 1 1 29 29 GLY HA2 H 1 4.08 0.05 . 1 . . . . . . . . 6251 1 82 . 1 1 29 29 GLY HA3 H 1 4.08 0.05 . 1 . . . . . . . . 6251 1 83 . 1 1 30 30 GLN H H 1 8.01 0.01 . 1 . . . . . . . . 6251 1 84 . 1 1 30 30 GLN N N 15 121 0.2 . 1 . . . . . . . . 6251 1 85 . 1 1 30 30 GLN CA C 13 52 0.5 . 1 . . . . . . . . 6251 1 86 . 1 1 30 30 GLN CB C 13 31.4 0.5 . 1 . . . . . . . . 6251 1 87 . 1 1 30 30 GLN HA H 1 5 0.05 . 1 . . . . . . . . 6251 1 88 . 1 1 32 32 MET H H 1 9.59 0.01 . 1 . . . . . . . . 6251 1 89 . 1 1 32 32 MET N N 15 125.5 0.2 . 1 . . . . . . . . 6251 1 90 . 1 1 32 32 MET CA C 13 55.7 0.5 . 1 . . . . . . . . 6251 1 91 . 1 1 32 32 MET CB C 13 38.2 0.5 . 1 . . . . . . . . 6251 1 92 . 1 1 32 32 MET HA H 1 4.75 0.05 . 1 . . . . . . . . 6251 1 93 . 1 1 34 34 PHE H H 1 9.44 0.01 . 1 . . . . . . . . 6251 1 94 . 1 1 34 34 PHE N N 15 127.5 0.2 . 1 . . . . . . . . 6251 1 95 . 1 1 34 34 PHE CA C 13 56.4 0.5 . 1 . . . . . . . . 6251 1 96 . 1 1 34 34 PHE CB C 13 41.9 0.5 . 1 . . . . . . . . 6251 1 97 . 1 1 35 35 ARG H H 1 9.1 0.01 . 1 . . . . . . . . 6251 1 98 . 1 1 35 35 ARG N N 15 122.1 0.2 . 1 . . . . . . . . 6251 1 99 . 1 1 35 35 ARG CA C 13 54.1 0.5 . 1 . . . . . . . . 6251 1 100 . 1 1 35 35 ARG CB C 13 34 0.5 . 1 . . . . . . . . 6251 1 101 . 1 1 35 35 ARG HA H 1 5.69 0.05 . 1 . . . . . . . . 6251 1 102 . 1 1 36 36 LEU H H 1 8.8 0.01 . 1 . . . . . . . . 6251 1 103 . 1 1 36 36 LEU N N 15 128.6 0.2 . 1 . . . . . . . . 6251 1 104 . 1 1 36 36 LEU CA C 13 55.8 0.5 . 1 . . . . . . . . 6251 1 105 . 1 1 36 36 LEU CB C 13 43.1 0.5 . 1 . . . . . . . . 6251 1 106 . 1 1 40 40 ASP H H 1 8.47 0.01 . 1 . . . . . . . . 6251 1 107 . 1 1 40 40 ASP N N 15 124.9 0.2 . 1 . . . . . . . . 6251 1 108 . 1 1 40 40 ASP CA C 13 54.2 0.5 . 1 . . . . . . . . 6251 1 109 . 1 1 40 40 ASP CB C 13 41.4 0.5 . 1 . . . . . . . . 6251 1 110 . 1 1 41 41 THR H H 1 8.09 0.01 . 1 . . . . . . . . 6251 1 111 . 1 1 41 41 THR N N 15 115.9 0.2 . 1 . . . . . . . . 6251 1 112 . 1 1 41 41 THR CA C 13 59.4 0.5 . 1 . . . . . . . . 6251 1 113 . 1 1 41 41 THR CB C 13 69.6 0.5 . 1 . . . . . . . . 6251 1 114 . 1 1 43 43 GLU H H 1 8.7 0.01 . 1 . . . . . . . . 6251 1 115 . 1 1 43 43 GLU N N 15 120.7 0.2 . 1 . . . . . . . . 6251 1 116 . 1 1 43 43 GLU CA C 13 56.9 0.5 . 1 . . . . . . . . 6251 1 117 . 1 1 43 43 GLU CB C 13 29.6 0.5 . 1 . . . . . . . . 6251 1 118 . 1 1 43 43 GLU HA H 1 4.27 0.05 . 1 . . . . . . . . 6251 1 119 . 1 1 44 44 THR H H 1 8.03 0.01 . 1 . . . . . . . . 6251 1 120 . 1 1 44 44 THR N N 15 115.5 0.2 . 1 . . . . . . . . 6251 1 121 . 1 1 44 44 THR CA C 13 62.2 0.5 . 1 . . . . . . . . 6251 1 122 . 1 1 44 44 THR CB C 13 69.5 0.5 . 1 . . . . . . . . 6251 1 123 . 1 1 45 45 LYS H H 1 8.23 0.01 . 1 . . . . . . . . 6251 1 124 . 1 1 45 45 LYS N N 15 123.6 0.2 . 1 . . . . . . . . 6251 1 125 . 1 1 45 45 LYS CA C 13 56.3 0.5 . 1 . . . . . . . . 6251 1 126 . 1 1 45 45 LYS CB C 13 32.9 0.5 . 1 . . . . . . . . 6251 1 127 . 1 1 46 46 HIS H H 1 8.38 0.01 . 1 . . . . . . . . 6251 1 128 . 1 1 46 46 HIS N N 15 119.6 0.2 . 1 . . . . . . . . 6251 1 129 . 1 1 46 46 HIS CA C 13 53.1 0.5 . 1 . . . . . . . . 6251 1 130 . 1 1 46 46 HIS CB C 13 28.9 0.5 . 1 . . . . . . . . 6251 1 131 . 1 1 46 46 HIS HA H 1 5 0.05 . 1 . . . . . . . . 6251 1 132 . 1 1 50 50 GLY H H 1 8.55 0.01 . 1 . . . . . . . . 6251 1 133 . 1 1 50 50 GLY N N 15 111.7 0.2 . 1 . . . . . . . . 6251 1 134 . 1 1 50 50 GLY CA C 13 45.3 0.5 . 1 . . . . . . . . 6251 1 135 . 1 1 51 51 VAL H H 1 8.03 0.01 . 1 . . . . . . . . 6251 1 136 . 1 1 51 51 VAL N N 15 119.5 0.2 . 1 . . . . . . . . 6251 1 137 . 1 1 51 51 VAL CA C 13 62.3 0.5 . 1 . . . . . . . . 6251 1 138 . 1 1 51 51 VAL CB C 13 32.7 0.5 . 1 . . . . . . . . 6251 1 139 . 1 1 51 51 VAL HA H 1 4.14 0.05 . 1 . . . . . . . . 6251 1 140 . 1 1 51 51 VAL HB H 1 2.11 0.05 . 1 . . . . . . . . 6251 1 141 . 1 1 52 52 GLU H H 1 8.56 0.01 . 1 . . . . . . . . 6251 1 142 . 1 1 52 52 GLU N N 15 124.9 0.2 . 1 . . . . . . . . 6251 1 143 . 1 1 52 52 GLU CA C 13 56.5 0.5 . 1 . . . . . . . . 6251 1 144 . 1 1 52 52 GLU CB C 13 30.1 0.5 . 1 . . . . . . . . 6251 1 145 . 1 1 52 52 GLU HA H 1 4.27 0.05 . 1 . . . . . . . . 6251 1 146 . 1 1 53 53 LYS H H 1 8.23 0.01 . 1 . . . . . . . . 6251 1 147 . 1 1 53 53 LYS N N 15 122.6 0.2 . 1 . . . . . . . . 6251 1 148 . 1 1 53 53 LYS CB C 13 33.3 0.5 . 1 . . . . . . . . 6251 1 149 . 1 1 53 53 LYS HA H 1 4.24 0.05 . 1 . . . . . . . . 6251 1 150 . 1 1 53 53 LYS CA C 13 56.4 0.5 . 1 . . . . . . . . 6251 1 151 . 1 1 54 54 TYR H H 1 8.22 0.01 . 1 . . . . . . . . 6251 1 152 . 1 1 54 54 TYR N N 15 121 0.2 . 1 . . . . . . . . 6251 1 153 . 1 1 54 54 TYR CA C 13 57.4 0.5 . 1 . . . . . . . . 6251 1 154 . 1 1 54 54 TYR CB C 13 39.3 0.5 . 1 . . . . . . . . 6251 1 155 . 1 1 55 55 GLY H H 1 8.23 0.01 . 1 . . . . . . . . 6251 1 156 . 1 1 55 55 GLY N N 15 110.9 0.2 . 1 . . . . . . . . 6251 1 157 . 1 1 55 55 GLY CA C 13 44.8 0.5 . 1 . . . . . . . . 6251 1 158 . 1 1 59 59 SER H H 1 8.21 0.01 . 1 . . . . . . . . 6251 1 159 . 1 1 59 59 SER N N 15 114.8 0.2 . 1 . . . . . . . . 6251 1 160 . 1 1 59 59 SER CA C 13 58.5 0.5 . 1 . . . . . . . . 6251 1 161 . 1 1 59 59 SER CB C 13 63.8 0.5 . 1 . . . . . . . . 6251 1 162 . 1 1 60 60 ALA H H 1 8.21 0.01 . 1 . . . . . . . . 6251 1 163 . 1 1 60 60 ALA N N 15 126.1 0.2 . 1 . . . . . . . . 6251 1 164 . 1 1 60 60 ALA CA C 13 53 0.5 . 1 . . . . . . . . 6251 1 165 . 1 1 60 60 ALA CB C 13 19.2 0.5 . 1 . . . . . . . . 6251 1 166 . 1 1 64 64 LYS H H 1 7.91 0.01 . 1 . . . . . . . . 6251 1 167 . 1 1 64 64 LYS N N 15 117 0.2 . 1 . . . . . . . . 6251 1 168 . 1 1 64 64 LYS CA C 13 58.5 0.5 . 1 . . . . . . . . 6251 1 169 . 1 1 64 64 LYS CB C 13 32.3 0.5 . 1 . . . . . . . . 6251 1 170 . 1 1 65 65 MET H H 1 7.46 0.01 . 1 . . . . . . . . 6251 1 171 . 1 1 65 65 MET N N 15 119.6 0.2 . 1 . . . . . . . . 6251 1 172 . 1 1 65 65 MET CA C 13 59 0.5 . 1 . . . . . . . . 6251 1 173 . 1 1 65 65 MET CB C 13 30.8 0.5 . 1 . . . . . . . . 6251 1 174 . 1 1 65 65 MET HA H 1 3.75 0.05 . 1 . . . . . . . . 6251 1 175 . 1 1 66 66 TRP H H 1 7.82 0.01 . 1 . . . . . . . . 6251 1 176 . 1 1 66 66 TRP N N 15 119.8 0.2 . 1 . . . . . . . . 6251 1 177 . 1 1 66 66 TRP CA C 13 60.5 0.5 . 1 . . . . . . . . 6251 1 178 . 1 1 66 66 TRP CB C 13 30.4 0.5 . 1 . . . . . . . . 6251 1 179 . 1 1 66 66 TRP HA H 1 4.46 0.05 . 1 . . . . . . . . 6251 1 180 . 1 1 67 67 GLU H H 1 8.06 0.01 . 1 . . . . . . . . 6251 1 181 . 1 1 67 67 GLU N N 15 117.2 0.2 . 1 . . . . . . . . 6251 1 182 . 1 1 67 67 GLU CA C 13 58.4 0.5 . 1 . . . . . . . . 6251 1 183 . 1 1 67 67 GLU CB C 13 29.6 0.5 . 1 . . . . . . . . 6251 1 184 . 1 1 68 68 ASN H H 1 7.87 0.01 . 1 . . . . . . . . 6251 1 185 . 1 1 68 68 ASN N N 15 115.6 0.2 . 1 . . . . . . . . 6251 1 186 . 1 1 68 68 ASN CA C 13 53.1 0.5 . 1 . . . . . . . . 6251 1 187 . 1 1 68 68 ASN CB C 13 39.8 0.5 . 1 . . . . . . . . 6251 1 188 . 1 1 68 68 ASN HA H 1 4.72 0.05 . 1 . . . . . . . . 6251 1 189 . 1 1 68 68 ASN HB2 H 1 2.69 0.05 . 2 . . . . . . . . 6251 1 190 . 1 1 68 68 ASN HB3 H 1 2.85 0.05 . 2 . . . . . . . . 6251 1 191 . 1 1 69 69 ALA H H 1 7.24 0.01 . 1 . . . . . . . . 6251 1 192 . 1 1 69 69 ALA N N 15 124.6 0.2 . 1 . . . . . . . . 6251 1 193 . 1 1 69 69 ALA CA C 13 52.6 0.5 . 1 . . . . . . . . 6251 1 194 . 1 1 69 69 ALA CB C 13 18.4 0.5 . 1 . . . . . . . . 6251 1 195 . 1 1 69 69 ALA HA H 1 4.46 0.05 . 1 . . . . . . . . 6251 1 196 . 1 1 69 69 ALA HB1 H 1 1.45 0.05 . 1 . . . . . . . . 6251 1 197 . 1 1 69 69 ALA HB2 H 1 1.45 0.05 . 1 . . . . . . . . 6251 1 198 . 1 1 69 69 ALA HB3 H 1 1.45 0.05 . 1 . . . . . . . . 6251 1 199 . 1 1 70 70 LYS H H 1 10.01 0.01 . 1 . . . . . . . . 6251 1 200 . 1 1 70 70 LYS N N 15 126.4 0.2 . 1 . . . . . . . . 6251 1 201 . 1 1 70 70 LYS CA C 13 57.5 0.5 . 1 . . . . . . . . 6251 1 202 . 1 1 70 70 LYS CB C 13 32.7 0.5 . 1 . . . . . . . . 6251 1 203 . 1 1 70 70 LYS HA H 1 4.47 0.05 . 1 . . . . . . . . 6251 1 204 . 1 1 70 70 LYS HB2 H 1 1.93 0.05 . 2 . . . . . . . . 6251 1 205 . 1 1 70 70 LYS HB3 H 1 2.11 0.05 . 2 . . . . . . . . 6251 1 206 . 1 1 71 71 LYS H H 1 8.81 0.01 . 1 . . . . . . . . 6251 1 207 . 1 1 71 71 LYS N N 15 122.3 0.2 . 1 . . . . . . . . 6251 1 208 . 1 1 71 71 LYS CA C 13 55.6 0.5 . 1 . . . . . . . . 6251 1 209 . 1 1 71 71 LYS CB C 13 35.3 0.5 . 1 . . . . . . . . 6251 1 210 . 1 1 71 71 LYS HA H 1 4.66 0.05 . 1 . . . . . . . . 6251 1 211 . 1 1 71 71 LYS HB2 H 1 1.73 0.05 . 2 . . . . . . . . 6251 1 212 . 1 1 71 71 LYS HB3 H 1 1.84 0.05 . 2 . . . . . . . . 6251 1 213 . 1 1 72 72 ILE H H 1 9.1 0.01 . 1 . . . . . . . . 6251 1 214 . 1 1 72 72 ILE N N 15 129.8 0.2 . 1 . . . . . . . . 6251 1 215 . 1 1 72 72 ILE CA C 13 59.9 0.5 . 1 . . . . . . . . 6251 1 216 . 1 1 72 72 ILE CB C 13 39.3 0.5 . 1 . . . . . . . . 6251 1 217 . 1 1 72 72 ILE HA H 1 5.19 0.05 . 1 . . . . . . . . 6251 1 218 . 1 1 72 72 ILE HB H 1 1.85 0.05 . 1 . . . . . . . . 6251 1 219 . 1 1 73 73 GLU H H 1 9.08 0.01 . 1 . . . . . . . . 6251 1 220 . 1 1 73 73 GLU N N 15 125.2 0.2 . 1 . . . . . . . . 6251 1 221 . 1 1 73 73 GLU CA C 13 53.9 0.5 . 1 . . . . . . . . 6251 1 222 . 1 1 73 73 GLU CB C 13 36.6 0.5 . 1 . . . . . . . . 6251 1 223 . 1 1 73 73 GLU HA H 1 5.25 0.05 . 1 . . . . . . . . 6251 1 224 . 1 1 73 73 GLU HB2 H 1 1.72 0.05 . 1 . . . . . . . . 6251 1 225 . 1 1 73 73 GLU HB3 H 1 1.72 0.05 . 1 . . . . . . . . 6251 1 226 . 1 1 74 74 VAL H H 1 9.51 0.01 . 1 . . . . . . . . 6251 1 227 . 1 1 74 74 VAL N N 15 119.6 0.2 . 1 . . . . . . . . 6251 1 228 . 1 1 74 74 VAL CA C 13 59.7 0.5 . 1 . . . . . . . . 6251 1 229 . 1 1 74 74 VAL CB C 13 35.4 0.5 . 1 . . . . . . . . 6251 1 230 . 1 1 74 74 VAL HA H 1 4.75 0.05 . 1 . . . . . . . . 6251 1 231 . 1 1 74 74 VAL HB H 1 1.23 0.05 . 1 . . . . . . . . 6251 1 232 . 1 1 75 75 GLU H H 1 9.1 0.01 . 1 . . . . . . . . 6251 1 233 . 1 1 75 75 GLU N N 15 127.6 0.2 . 1 . . . . . . . . 6251 1 234 . 1 1 75 75 GLU CA C 13 53.9 0.5 . 1 . . . . . . . . 6251 1 235 . 1 1 75 75 GLU CB C 13 34.3 0.5 . 1 . . . . . . . . 6251 1 236 . 1 1 75 75 GLU HA H 1 4.94 0.05 . 1 . . . . . . . . 6251 1 237 . 1 1 76 76 PHE H H 1 8.92 0.01 . 1 . . . . . . . . 6251 1 238 . 1 1 76 76 PHE N N 15 125.1 0.2 . 1 . . . . . . . . 6251 1 239 . 1 1 76 76 PHE CA C 13 58.4 0.5 . 1 . . . . . . . . 6251 1 240 . 1 1 76 76 PHE CB C 13 39.9 0.5 . 1 . . . . . . . . 6251 1 241 . 1 1 76 76 PHE HA H 1 4.76 0.05 . 1 . . . . . . . . 6251 1 242 . 1 1 77 77 ASP H H 1 8.65 0.01 . 1 . . . . . . . . 6251 1 243 . 1 1 77 77 ASP N N 15 123.8 0.2 . 1 . . . . . . . . 6251 1 244 . 1 1 77 77 ASP CA C 13 54.1 0.5 . 1 . . . . . . . . 6251 1 245 . 1 1 77 77 ASP CB C 13 42.2 0.5 . 1 . . . . . . . . 6251 1 246 . 1 1 77 77 ASP HA H 1 4.92 0.05 . 1 . . . . . . . . 6251 1 247 . 1 1 78 78 LYS H H 1 8.63 0.01 . 1 . . . . . . . . 6251 1 248 . 1 1 78 78 LYS N N 15 125.2 0.2 . 1 . . . . . . . . 6251 1 249 . 1 1 78 78 LYS CB C 13 32.4 0.5 . 1 . . . . . . . . 6251 1 250 . 1 1 78 78 LYS CA C 13 56.9 0.5 . 1 . . . . . . . . 6251 1 251 . 1 1 79 79 GLY H H 1 8.7 0.01 . 1 . . . . . . . . 6251 1 252 . 1 1 79 79 GLY N N 15 109.4 0.2 . 1 . . . . . . . . 6251 1 253 . 1 1 79 79 GLY CA C 13 45.6 0.5 . 1 . . . . . . . . 6251 1 254 . 1 1 80 80 GLN H H 1 8.14 0.01 . 1 . . . . . . . . 6251 1 255 . 1 1 80 80 GLN N N 15 120.1 0.2 . 1 . . . . . . . . 6251 1 256 . 1 1 80 80 GLN CA C 13 55.8 0.5 . 1 . . . . . . . . 6251 1 257 . 1 1 80 80 GLN CB C 13 29.6 0.5 . 1 . . . . . . . . 6251 1 258 . 1 1 80 80 GLN HA H 1 4.35 0.05 . 1 . . . . . . . . 6251 1 259 . 1 1 81 81 ARG H H 1 8.51 0.01 . 1 . . . . . . . . 6251 1 260 . 1 1 81 81 ARG N N 15 122.2 0.2 . 1 . . . . . . . . 6251 1 261 . 1 1 81 81 ARG CB C 13 30.7 0.5 . 1 . . . . . . . . 6251 1 262 . 1 1 81 81 ARG CA C 13 56.4 0.5 . 1 . . . . . . . . 6251 1 263 . 1 1 81 81 ARG HA H 1 4.38 0.05 . 1 . . . . . . . . 6251 1 264 . 1 1 82 82 THR H H 1 8.11 0.01 . 1 . . . . . . . . 6251 1 265 . 1 1 82 82 THR N N 15 113.7 0.2 . 1 . . . . . . . . 6251 1 266 . 1 1 82 82 THR CA C 13 60.9 0.5 . 1 . . . . . . . . 6251 1 267 . 1 1 82 82 THR CB C 13 70.6 0.5 . 1 . . . . . . . . 6251 1 268 . 1 1 82 82 THR HA H 1 4.63 0.05 . 1 . . . . . . . . 6251 1 269 . 1 1 82 82 THR HB H 1 4.12 0.05 . 1 . . . . . . . . 6251 1 270 . 1 1 90 90 ALA H H 1 9.44 0.01 . 1 . . . . . . . . 6251 1 271 . 1 1 90 90 ALA N N 15 126.1 0.2 . 1 . . . . . . . . 6251 1 272 . 1 1 90 90 ALA CA C 13 50.4 0.5 . 1 . . . . . . . . 6251 1 273 . 1 1 90 90 ALA CB C 13 24 0.5 . 1 . . . . . . . . 6251 1 274 . 1 1 90 90 ALA HA H 1 4.96 0.05 . 1 . . . . . . . . 6251 1 275 . 1 1 91 91 TYR H H 1 8.66 0.01 . 1 . . . . . . . . 6251 1 276 . 1 1 91 91 TYR N N 15 119 0.2 . 1 . . . . . . . . 6251 1 277 . 1 1 91 91 TYR CA C 13 56.2 0.5 . 1 . . . . . . . . 6251 1 278 . 1 1 91 91 TYR CB C 13 40.4 0.5 . 1 . . . . . . . . 6251 1 279 . 1 1 93 93 TYR H H 1 9.34 0.01 . 1 . . . . . . . . 6251 1 280 . 1 1 93 93 TYR N N 15 126.3 0.2 . 1 . . . . . . . . 6251 1 281 . 1 1 93 93 TYR CA C 13 56.2 0.5 . 1 . . . . . . . . 6251 1 282 . 1 1 93 93 TYR CB C 13 41.4 0.5 . 1 . . . . . . . . 6251 1 283 . 1 1 93 93 TYR HA H 1 4.86 0.05 . 1 . . . . . . . . 6251 1 284 . 1 1 94 94 ALA H H 1 8.97 0.01 . 1 . . . . . . . . 6251 1 285 . 1 1 94 94 ALA N N 15 125.2 0.2 . 1 . . . . . . . . 6251 1 286 . 1 1 94 94 ALA CA C 13 50.2 0.5 . 1 . . . . . . . . 6251 1 287 . 1 1 94 94 ALA CB C 13 20.7 0.5 . 1 . . . . . . . . 6251 1 288 . 1 1 94 94 ALA HA H 1 5.19 0.05 . 1 . . . . . . . . 6251 1 289 . 1 1 95 95 ASP H H 1 9.86 0.01 . 1 . . . . . . . . 6251 1 290 . 1 1 95 95 ASP N N 15 126 0.2 . 1 . . . . . . . . 6251 1 291 . 1 1 95 95 ASP CA C 13 56.3 0.5 . 1 . . . . . . . . 6251 1 292 . 1 1 95 95 ASP CB C 13 39.9 0.5 . 1 . . . . . . . . 6251 1 293 . 1 1 96 96 GLY H H 1 9.44 0.01 . 1 . . . . . . . . 6251 1 294 . 1 1 96 96 GLY N N 15 103.9 0.2 . 1 . . . . . . . . 6251 1 295 . 1 1 96 96 GLY CA C 13 45.3 0.5 . 1 . . . . . . . . 6251 1 296 . 1 1 97 97 LYS H H 1 7.83 0.01 . 1 . . . . . . . . 6251 1 297 . 1 1 97 97 LYS N N 15 121.5 0.2 . 1 . . . . . . . . 6251 1 298 . 1 1 97 97 LYS CA C 13 54.3 0.5 . 1 . . . . . . . . 6251 1 299 . 1 1 97 97 LYS CB C 13 34.9 0.5 . 1 . . . . . . . . 6251 1 300 . 1 1 97 97 LYS HA H 1 4.79 0.05 . 1 . . . . . . . . 6251 1 301 . 1 1 98 98 MET H H 1 9.14 0.01 . 1 . . . . . . . . 6251 1 302 . 1 1 98 98 MET N N 15 126.3 0.2 . 1 . . . . . . . . 6251 1 303 . 1 1 98 98 MET CA C 13 56.7 0.5 . 1 . . . . . . . . 6251 1 304 . 1 1 98 98 MET CB C 13 33.3 0.5 . 1 . . . . . . . . 6251 1 305 . 1 1 111 111 VAL H H 1 8.08 0.01 . 1 . . . . . . . . 6251 1 306 . 1 1 111 111 VAL N N 15 122.1 0.2 . 1 . . . . . . . . 6251 1 307 . 1 1 111 111 VAL CA C 13 61.8 0.5 . 1 . . . . . . . . 6251 1 308 . 1 1 111 111 VAL HA H 1 4.09 0.05 . 1 . . . . . . . . 6251 1 309 . 1 1 111 111 VAL HB H 1 2 0.05 . 1 . . . . . . . . 6251 1 310 . 1 1 111 111 VAL CB C 13 33.2 0.5 . 1 . . . . . . . . 6251 1 311 . 1 1 112 112 ALA H H 1 8.34 0.01 . 1 . . . . . . . . 6251 1 312 . 1 1 112 112 ALA N N 15 128.6 0.2 . 1 . . . . . . . . 6251 1 313 . 1 1 112 112 ALA CA C 13 52.1 0.5 . 1 . . . . . . . . 6251 1 314 . 1 1 112 112 ALA CB C 13 19.5 0.5 . 1 . . . . . . . . 6251 1 315 . 1 1 112 112 ALA HA H 1 4.33 0.05 . 1 . . . . . . . . 6251 1 316 . 1 1 113 113 TYR H H 1 8.13 0.01 . 1 . . . . . . . . 6251 1 317 . 1 1 113 113 TYR N N 15 121.3 0.2 . 1 . . . . . . . . 6251 1 318 . 1 1 113 113 TYR CA C 13 57.9 0.5 . 1 . . . . . . . . 6251 1 319 . 1 1 113 113 TYR CB C 13 39.3 0.5 . 1 . . . . . . . . 6251 1 320 . 1 1 113 113 TYR HA H 1 4.52 0.05 . 1 . . . . . . . . 6251 1 321 . 1 1 114 114 VAL H H 1 7.88 0.01 . 1 . . . . . . . . 6251 1 322 . 1 1 114 114 VAL N N 15 124.6 0.2 . 1 . . . . . . . . 6251 1 323 . 1 1 114 114 VAL CA C 13 61.8 0.5 . 1 . . . . . . . . 6251 1 324 . 1 1 114 114 VAL CB C 13 33.3 0.5 . 1 . . . . . . . . 6251 1 325 . 1 1 114 114 VAL HA H 1 4.01 0.05 . 1 . . . . . . . . 6251 1 326 . 1 1 114 114 VAL HB H 1 1.89 0.05 . 1 . . . . . . . . 6251 1 327 . 1 1 115 115 TYR H H 1 8.31 0.01 . 1 . . . . . . . . 6251 1 328 . 1 1 115 115 TYR N N 15 126.3 0.2 . 1 . . . . . . . . 6251 1 329 . 1 1 115 115 TYR CA C 13 57.9 0.5 . 1 . . . . . . . . 6251 1 330 . 1 1 115 115 TYR CB C 13 38.9 0.5 . 1 . . . . . . . . 6251 1 331 . 1 1 116 116 LYS H H 1 8.05 0.01 . 1 . . . . . . . . 6251 1 332 . 1 1 116 116 LYS N N 15 127 0.2 . 1 . . . . . . . . 6251 1 333 . 1 1 116 116 LYS CA C 13 53.5 0.5 . 1 . . . . . . . . 6251 1 334 . 1 1 116 116 LYS CB C 13 33.3 0.5 . 1 . . . . . . . . 6251 1 335 . 1 1 118 118 ASN H H 1 8.53 0.01 . 1 . . . . . . . . 6251 1 336 . 1 1 118 118 ASN N N 15 119.3 0.2 . 1 . . . . . . . . 6251 1 337 . 1 1 118 118 ASN CB C 13 38.8 0.5 . 1 . . . . . . . . 6251 1 338 . 1 1 118 118 ASN CA C 13 53.2 0.5 . 1 . . . . . . . . 6251 1 339 . 1 1 119 119 ASN H H 1 8.43 0.01 . 1 . . . . . . . . 6251 1 340 . 1 1 119 119 ASN N N 15 119.8 0.2 . 1 . . . . . . . . 6251 1 341 . 1 1 119 119 ASN CB C 13 38.9 0.5 . 1 . . . . . . . . 6251 1 342 . 1 1 119 119 ASN CA C 13 53.2 0.5 . 1 . . . . . . . . 6251 1 343 . 1 1 120 120 THR H H 1 8.09 0.01 . 1 . . . . . . . . 6251 1 344 . 1 1 120 120 THR N N 15 114.6 0.2 . 1 . . . . . . . . 6251 1 345 . 1 1 120 120 THR CA C 13 61.8 0.5 . 1 . . . . . . . . 6251 1 346 . 1 1 120 120 THR CB C 13 69.8 0.5 . 1 . . . . . . . . 6251 1 347 . 1 1 120 120 THR HA H 1 4.33 0.05 . 1 . . . . . . . . 6251 1 348 . 1 1 121 121 HIS H H 1 8.12 0.01 . 1 . . . . . . . . 6251 1 349 . 1 1 121 121 HIS N N 15 125.8 0.2 . 1 . . . . . . . . 6251 1 350 . 1 1 121 121 HIS CA C 13 56.9 0.5 . 1 . . . . . . . . 6251 1 351 . 1 1 121 121 HIS CB C 13 30 0.5 . 1 . . . . . . . . 6251 1 352 . 1 1 121 121 HIS HA H 1 4.48 0.05 . 1 . . . . . . . . 6251 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_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 6251 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 'ASSIGNMENTS FOR A SECOND SLOW-EXCHANGE FORM M1' _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 '1H-15N HSQC' 1 $sample_1 . 6251 2 2 HNCACB 1 $sample_1 . 6251 2 3 CBCA(CO)NH 1 $sample_1 . 6251 2 4 HBHA(CBCA)NH 1 $sample_1 . 6251 2 5 HBHA(CBCA)(CO)NH 1 $sample_1 . 6251 2 6 '1H-15N slow exchange spectra' 1 $sample_1 . 6251 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 13 13 THR H H 1 8.02 0.01 . 1 . . . . . . . . 6251 2 2 . 1 1 13 13 THR N N 15 110.8 0.2 . 1 . . . . . . . . 6251 2 3 . 1 1 17 17 ALA H H 1 9.49 0.01 . 1 . . . . . . . . 6251 2 4 . 1 1 17 17 ALA N N 15 131.7 0.2 . 1 . . . . . . . . 6251 2 5 . 1 1 20 20 GLY H H 1 8.69 0.01 . 1 . . . . . . . . 6251 2 6 . 1 1 20 20 GLY N N 15 105.8 0.2 . 1 . . . . . . . . 6251 2 7 . 1 1 24 24 LYS H H 1 8.86 0.01 . 1 . . . . . . . . 6251 2 8 . 1 1 24 24 LYS N N 15 127 0.2 . 1 . . . . . . . . 6251 2 9 . 1 1 26 26 MET H H 1 9.61 0.01 . 1 . . . . . . . . 6251 2 10 . 1 1 26 26 MET N N 15 123.2 0.2 . 1 . . . . . . . . 6251 2 11 . 1 1 27 27 TYR H H 1 8.99 0.01 . 1 . . . . . . . . 6251 2 12 . 1 1 27 27 TYR N N 15 130.6 0.2 . 1 . . . . . . . . 6251 2 13 . 1 1 28 28 LYS H H 1 9.32 0.01 . 1 . . . . . . . . 6251 2 14 . 1 1 28 28 LYS N N 15 128.1 0.2 . 1 . . . . . . . . 6251 2 15 . 1 1 29 29 GLY H H 1 8.48 0.01 . 1 . . . . . . . . 6251 2 16 . 1 1 29 29 GLY N N 15 103.2 0.2 . 1 . . . . . . . . 6251 2 17 . 1 1 30 30 GLN H H 1 7.93 0.01 . 1 . . . . . . . . 6251 2 18 . 1 1 30 30 GLN N N 15 120.6 0.2 . 1 . . . . . . . . 6251 2 19 . 1 1 34 34 PHE H H 1 9.33 0.01 . 1 . . . . . . . . 6251 2 20 . 1 1 34 34 PHE N N 15 127.4 0.2 . 1 . . . . . . . . 6251 2 21 . 1 1 41 41 THR H H 1 8.17 0.01 . 1 . . . . . . . . 6251 2 22 . 1 1 41 41 THR N N 15 116.5 0.2 . 1 . . . . . . . . 6251 2 23 . 1 1 43 43 GLU H H 1 8.65 0.01 . 1 . . . . . . . . 6251 2 24 . 1 1 43 43 GLU N N 15 120.8 0.2 . 1 . . . . . . . . 6251 2 25 . 1 1 44 44 THR H H 1 7.97 0.01 . 1 . . . . . . . . 6251 2 26 . 1 1 44 44 THR N N 15 115.2 0.2 . 1 . . . . . . . . 6251 2 27 . 1 1 45 45 LYS H H 1 8.17 0.01 . 1 . . . . . . . . 6251 2 28 . 1 1 45 45 LYS N N 15 123.5 0.2 . 1 . . . . . . . . 6251 2 29 . 1 1 59 59 SER H H 1 8.24 0.01 . 1 . . . . . . . . 6251 2 30 . 1 1 59 59 SER N N 15 115.3 0.2 . 1 . . . . . . . . 6251 2 31 . 1 1 65 65 MET H H 1 7.49 0.01 . 1 . . . . . . . . 6251 2 32 . 1 1 65 65 MET N N 15 119.7 0.2 . 1 . . . . . . . . 6251 2 33 . 1 1 66 66 TRP H H 1 7.72 0.01 . 1 . . . . . . . . 6251 2 34 . 1 1 66 66 TRP N N 15 119.9 0.2 . 1 . . . . . . . . 6251 2 35 . 1 1 67 67 GLU H H 1 8.04 0.01 . 1 . . . . . . . . 6251 2 36 . 1 1 67 67 GLU N N 15 117.3 0.2 . 1 . . . . . . . . 6251 2 37 . 1 1 68 68 ASN H H 1 7.81 0.01 . 1 . . . . . . . . 6251 2 38 . 1 1 68 68 ASN N N 15 115.5 0.2 . 1 . . . . . . . . 6251 2 39 . 1 1 69 69 ALA H H 1 7.25 0.01 . 1 . . . . . . . . 6251 2 40 . 1 1 69 69 ALA N N 15 124.9 0.2 . 1 . . . . . . . . 6251 2 41 . 1 1 70 70 LYS H H 1 9.89 0.01 . 1 . . . . . . . . 6251 2 42 . 1 1 70 70 LYS N N 15 126.4 0.2 . 1 . . . . . . . . 6251 2 43 . 1 1 72 72 ILE H H 1 9.16 0.01 . 1 . . . . . . . . 6251 2 44 . 1 1 72 72 ILE N N 15 130.7 0.2 . 1 . . . . . . . . 6251 2 45 . 1 1 74 74 VAL H H 1 9.46 0.01 . 1 . . . . . . . . 6251 2 46 . 1 1 74 74 VAL N N 15 119.5 0.2 . 1 . . . . . . . . 6251 2 47 . 1 1 75 75 GLU H H 1 9.14 0.01 . 1 . . . . . . . . 6251 2 48 . 1 1 75 75 GLU N N 15 128.3 0.2 . 1 . . . . . . . . 6251 2 49 . 1 1 76 76 PHE H H 1 9.07 0.01 . 1 . . . . . . . . 6251 2 50 . 1 1 76 76 PHE N N 15 125.9 0.2 . 1 . . . . . . . . 6251 2 51 . 1 1 77 77 ASP H H 1 8.79 0.01 . 1 . . . . . . . . 6251 2 52 . 1 1 77 77 ASP N N 15 124.2 0.2 . 1 . . . . . . . . 6251 2 53 . 1 1 79 79 GLY H H 1 8.61 0.01 . 1 . . . . . . . . 6251 2 54 . 1 1 79 79 GLY N N 15 109.3 0.2 . 1 . . . . . . . . 6251 2 55 . 1 1 82 82 THR H H 1 8.18 0.01 . 1 . . . . . . . . 6251 2 56 . 1 1 82 82 THR N N 15 114.6 0.2 . 1 . . . . . . . . 6251 2 57 . 1 1 91 91 TYR H H 1 8.86 0.01 . 1 . . . . . . . . 6251 2 58 . 1 1 91 91 TYR N N 15 119.4 0.2 . 1 . . . . . . . . 6251 2 59 . 1 1 93 93 TYR H H 1 9.49 0.01 . 1 . . . . . . . . 6251 2 60 . 1 1 93 93 TYR N N 15 127 0.2 . 1 . . . . . . . . 6251 2 61 . 1 1 95 95 ASP H H 1 9.78 0.01 . 1 . . . . . . . . 6251 2 62 . 1 1 95 95 ASP N N 15 126.1 0.2 . 1 . . . . . . . . 6251 2 63 . 1 1 97 97 LYS H H 1 7.82 0.01 . 1 . . . . . . . . 6251 2 64 . 1 1 97 97 LYS N N 15 122.3 0.2 . 1 . . . . . . . . 6251 2 65 . 1 1 98 98 MET H H 1 8.94 0.01 . 1 . . . . . . . . 6251 2 66 . 1 1 98 98 MET N N 15 127.3 0.2 . 1 . . . . . . . . 6251 2 stop_ save_