################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6905 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 2D_1H-15N_HSQC 1 $sample_1 isotropic 6905 1 2 3D_HNCACB 1 $sample_1 isotropic 6905 1 3 3D_CBCA(CO)NH 1 $sample_1 isotropic 6905 1 4 3D_HNCO 1 $sample_1 isotropic 6905 1 5 3D_H(CA)CO(CA)NH 1 $sample_1 isotropic 6905 1 6 3D_HNHA 1 $sample_1 isotropic 6905 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'water saturation' H 1 4.821 0.01 6905 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 6905 1 2 $software_2 . . 6905 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 LEU H H 1 8.83 0.015 . 1 . . . . 2 LEU H . 6905 1 2 . 1 1 2 2 LEU HA H 1 4.56 0.05 . 1 . . . . 2 LEU HA . 6905 1 3 . 1 1 2 2 LEU C C 13 175.4 0.08 . 1 . . . . 2 LEU C . 6905 1 4 . 1 1 2 2 LEU CA C 13 53.6 0.31 . 1 . . . . 2 LEU CA . 6905 1 5 . 1 1 2 2 LEU CB C 13 42.9 0.31 . 1 . . . . 2 LEU CB . 6905 1 6 . 1 1 2 2 LEU N N 15 122.9 0.14 . 1 . . . . 2 LEU N . 6905 1 7 . 1 1 3 3 LYS H H 1 8.31 0.015 . 1 . . . . 3 LYS H . 6905 1 8 . 1 1 3 3 LYS HA H 1 4.43 0.05 . 1 . . . . 3 LYS HA . 6905 1 9 . 1 1 3 3 LYS C C 13 175.8 0.08 . 1 . . . . 3 LYS C . 6905 1 10 . 1 1 3 3 LYS CA C 13 54.5 0.31 . 1 . . . . 3 LYS CA . 6905 1 11 . 1 1 3 3 LYS CB C 13 33 0.31 . 1 . . . . 3 LYS CB . 6905 1 12 . 1 1 3 3 LYS N N 15 124.2 0.14 . 1 . . . . 3 LYS N . 6905 1 13 . 1 1 4 4 CYS H H 1 8.22 0.015 . 1 . . . . 4 CYS H . 6905 1 14 . 1 1 4 4 CYS HA H 1 4.34 0.05 . 1 . . . . 4 CYS HA . 6905 1 15 . 1 1 4 4 CYS C C 13 176.5 0.08 . 1 . . . . 4 CYS C . 6905 1 16 . 1 1 4 4 CYS CA C 13 61.6 0.31 . 1 . . . . 4 CYS CA . 6905 1 17 . 1 1 4 4 CYS CB C 13 29.9 0.31 . 1 . . . . 4 CYS CB . 6905 1 18 . 1 1 4 4 CYS N N 15 126.8 0.14 . 1 . . . . 4 CYS N . 6905 1 19 . 1 1 5 5 LYS C C 13 175.8 0.08 . 1 . . . . 5 LYS C . 6905 1 20 . 1 1 5 5 LYS CA C 13 53.9 0.31 . 1 . . . . 5 LYS CA . 6905 1 21 . 1 1 5 5 LYS CB C 13 29.7 0.31 . 1 . . . . 5 LYS CB . 6905 1 22 . 1 1 6 6 TRP H H 1 9.05 0.015 . 1 . . . . 6 TRP H . 6905 1 23 . 1 1 6 6 TRP HA H 1 4.04 0.05 . 1 . . . . 6 TRP HA . 6905 1 24 . 1 1 6 6 TRP C C 13 175.8 0.08 . 1 . . . . 6 TRP C . 6905 1 25 . 1 1 6 6 TRP CA C 13 57.7 0.31 . 1 . . . . 6 TRP CA . 6905 1 26 . 1 1 6 6 TRP CB C 13 28.8 0.31 . 1 . . . . 6 TRP CB . 6905 1 27 . 1 1 6 6 TRP N N 15 128.3 0.14 . 1 . . . . 6 TRP N . 6905 1 28 . 1 1 7 7 LYS H H 1 7.38 0.015 . 1 . . . . 7 LYS H . 6905 1 29 . 1 1 7 7 LYS C C 13 176.4 0.08 . 1 . . . . 7 LYS C . 6905 1 30 . 1 1 7 7 LYS CA C 13 58.5 0.31 . 1 . . . . 7 LYS CA . 6905 1 31 . 1 1 7 7 LYS CB C 13 32.6 0.31 . 1 . . . . 7 LYS CB . 6905 1 32 . 1 1 7 7 LYS N N 15 128.7 0.14 . 1 . . . . 7 LYS N . 6905 1 33 . 1 1 8 8 GLU H H 1 8.79 0.015 . 1 . . . . 8 GLU H . 6905 1 34 . 1 1 8 8 GLU HA H 1 3.91 0.05 . 1 . . . . 8 GLU HA . 6905 1 35 . 1 1 8 8 GLU C C 13 175.2 0.08 . 1 . . . . 8 GLU C . 6905 1 36 . 1 1 8 8 GLU CA C 13 57.3 0.31 . 1 . . . . 8 GLU CA . 6905 1 37 . 1 1 8 8 GLU CB C 13 27.7 0.31 . 1 . . . . 8 GLU CB . 6905 1 38 . 1 1 8 8 GLU N N 15 118.6 0.14 . 1 . . . . 8 GLU N . 6905 1 39 . 1 1 9 9 CYS H H 1 8.26 0.015 . 1 . . . . 9 CYS H . 6905 1 40 . 1 1 9 9 CYS HA H 1 4.86 0.05 . 1 . . . . 9 CYS HA . 6905 1 41 . 1 1 9 9 CYS C C 13 176.5 0.08 . 1 . . . . 9 CYS C . 6905 1 42 . 1 1 9 9 CYS CA C 13 57.3 0.31 . 1 . . . . 9 CYS CA . 6905 1 43 . 1 1 9 9 CYS CB C 13 31.5 0.31 . 1 . . . . 9 CYS CB . 6905 1 44 . 1 1 9 9 CYS N N 15 124.7 0.14 . 1 . . . . 9 CYS N . 6905 1 45 . 1 1 10 10 PRO C C 13 177.4 0.08 . 1 . . . . 10 PRO C . 6905 1 46 . 1 1 10 10 PRO CA C 13 63.2 0.31 . 1 . . . . 10 PRO CA . 6905 1 47 . 1 1 10 10 PRO CB C 13 32.5 0.31 . 1 . . . . 10 PRO CB . 6905 1 48 . 1 1 11 11 GLU H H 1 8.92 0.015 . 1 . . . . 11 GLU H . 6905 1 49 . 1 1 11 11 GLU HA H 1 4.29 0.05 . 1 . . . . 11 GLU HA . 6905 1 50 . 1 1 11 11 GLU C C 13 176.7 0.08 . 1 . . . . 11 GLU C . 6905 1 51 . 1 1 11 11 GLU CA C 13 57.9 0.31 . 1 . . . . 11 GLU CA . 6905 1 52 . 1 1 11 11 GLU CB C 13 30.7 0.31 . 1 . . . . 11 GLU CB . 6905 1 53 . 1 1 11 11 GLU N N 15 123.7 0.14 . 1 . . . . 11 GLU N . 6905 1 54 . 1 1 12 12 SER H H 1 8.64 0.015 . 1 . . . . 12 SER H . 6905 1 55 . 1 1 12 12 SER HA H 1 5.11 0.05 . 1 . . . . 12 SER HA . 6905 1 56 . 1 1 12 12 SER C C 13 173.2 0.08 . 1 . . . . 12 SER C . 6905 1 57 . 1 1 12 12 SER CA C 13 57.9 0.31 . 1 . . . . 12 SER CA . 6905 1 58 . 1 1 12 12 SER CB C 13 65.6 0.31 . 1 . . . . 12 SER CB . 6905 1 59 . 1 1 12 12 SER N N 15 118.2 0.14 . 1 . . . . 12 SER N . 6905 1 60 . 1 1 13 13 CYS H H 1 9.05 0.015 . 1 . . . . 13 CYS H . 6905 1 61 . 1 1 13 13 CYS HA H 1 4.92 0.05 . 1 . . . . 13 CYS HA . 6905 1 62 . 1 1 13 13 CYS C C 13 174.8 0.08 . 1 . . . . 13 CYS C . 6905 1 63 . 1 1 13 13 CYS CA C 13 57.7 0.31 . 1 . . . . 13 CYS CA . 6905 1 64 . 1 1 13 13 CYS CB C 13 32.9 0.31 . 1 . . . . 13 CYS CB . 6905 1 65 . 1 1 13 13 CYS N N 15 119.9 0.14 . 1 . . . . 13 CYS N . 6905 1 66 . 1 1 14 14 SER H H 1 9.46 0.015 . 1 . . . . 14 SER H . 6905 1 67 . 1 1 14 14 SER HA H 1 4.65 0.05 . 1 . . . . 14 SER HA . 6905 1 68 . 1 1 14 14 SER C C 13 173.8 0.08 . 1 . . . . 14 SER C . 6905 1 69 . 1 1 14 14 SER CA C 13 59.6 0.31 . 1 . . . . 14 SER CA . 6905 1 70 . 1 1 14 14 SER CB C 13 64 0.31 . 1 . . . . 14 SER CB . 6905 1 71 . 1 1 14 14 SER N N 15 115.8 0.14 . 1 . . . . 14 SER N . 6905 1 72 . 1 1 15 15 SER H H 1 7.53 0.015 . 1 . . . . 15 SER H . 6905 1 73 . 1 1 15 15 SER HA H 1 4.72 0.05 . 1 . . . . 15 SER HA . 6905 1 74 . 1 1 15 15 SER C C 13 174.1 0.08 . 1 . . . . 15 SER C . 6905 1 75 . 1 1 15 15 SER CA C 13 56.5 0.31 . 1 . . . . 15 SER CA . 6905 1 76 . 1 1 15 15 SER CB C 13 66.4 0.31 . 1 . . . . 15 SER CB . 6905 1 77 . 1 1 15 15 SER N N 15 111.4 0.14 . 1 . . . . 15 SER N . 6905 1 78 . 1 1 16 16 LEU H H 1 9.16 0.015 . 1 . . . . 16 LEU H . 6905 1 79 . 1 1 16 16 LEU C C 13 178.7 0.08 . 1 . . . . 16 LEU C . 6905 1 80 . 1 1 16 16 LEU CA C 13 58 0.31 . 1 . . . . 16 LEU CA . 6905 1 81 . 1 1 16 16 LEU CB C 13 41.3 0.31 . 1 . . . . 16 LEU CB . 6905 1 82 . 1 1 16 16 LEU N N 15 124 0.14 . 1 . . . . 16 LEU N . 6905 1 83 . 1 1 17 17 PHE H H 1 8.33 0.015 . 1 . . . . 17 PHE H . 6905 1 84 . 1 1 17 17 PHE HA H 1 4.33 0.05 . 1 . . . . 17 PHE HA . 6905 1 85 . 1 1 17 17 PHE C C 13 178 0.08 . 1 . . . . 17 PHE C . 6905 1 86 . 1 1 17 17 PHE CA C 13 60.5 0.31 . 1 . . . . 17 PHE CA . 6905 1 87 . 1 1 17 17 PHE CB C 13 38.8 0.31 . 1 . . . . 17 PHE CB . 6905 1 88 . 1 1 17 17 PHE N N 15 119.8 0.14 . 1 . . . . 17 PHE N . 6905 1 89 . 1 1 18 18 ASP H H 1 8.1 0.015 . 1 . . . . 18 ASP H . 6905 1 90 . 1 1 18 18 ASP HA H 1 4.36 0.05 . 1 . . . . 18 ASP HA . 6905 1 91 . 1 1 18 18 ASP C C 13 178.8 0.08 . 1 . . . . 18 ASP C . 6905 1 92 . 1 1 18 18 ASP CA C 13 57.1 0.31 . 1 . . . . 18 ASP CA . 6905 1 93 . 1 1 18 18 ASP CB C 13 41 0.31 . 1 . . . . 18 ASP CB . 6905 1 94 . 1 1 18 18 ASP N N 15 119.8 0.14 . 1 . . . . 18 ASP N . 6905 1 95 . 1 1 19 19 LEU H H 1 8.34 0.015 . 1 . . . . 19 LEU H . 6905 1 96 . 1 1 19 19 LEU HA H 1 4.87 0.05 . 1 . . . . 19 LEU HA . 6905 1 97 . 1 1 19 19 LEU C C 13 178.1 0.08 . 1 . . . . 19 LEU C . 6905 1 98 . 1 1 19 19 LEU CA C 13 58.1 0.31 . 1 . . . . 19 LEU CA . 6905 1 99 . 1 1 19 19 LEU CB C 13 42.1 0.31 . 1 . . . . 19 LEU CB . 6905 1 100 . 1 1 19 19 LEU N N 15 123.5 0.14 . 1 . . . . 19 LEU N . 6905 1 101 . 1 1 20 20 GLN H H 1 8.41 0.015 . 1 . . . . 20 GLN H . 6905 1 102 . 1 1 20 20 GLN HA H 1 3.82 0.05 . 1 . . . . 20 GLN HA . 6905 1 103 . 1 1 20 20 GLN C C 13 178.1 0.08 . 1 . . . . 20 GLN C . 6905 1 104 . 1 1 20 20 GLN CA C 13 59.6 0.31 . 1 . . . . 20 GLN CA . 6905 1 105 . 1 1 20 20 GLN CB C 13 28.1 0.31 . 1 . . . . 20 GLN CB . 6905 1 106 . 1 1 20 20 GLN N N 15 119.2 0.14 . 1 . . . . 20 GLN N . 6905 1 107 . 1 1 21 21 ARG H H 1 7.87 0.015 . 1 . . . . 21 ARG H . 6905 1 108 . 1 1 21 21 ARG HA H 1 3.84 0.05 . 1 . . . . 21 ARG HA . 6905 1 109 . 1 1 21 21 ARG C C 13 178.5 0.08 . 1 . . . . 21 ARG C . 6905 1 110 . 1 1 21 21 ARG CA C 13 59.1 0.31 . 1 . . . . 21 ARG CA . 6905 1 111 . 1 1 21 21 ARG CB C 13 29.5 0.31 . 1 . . . . 21 ARG CB . 6905 1 112 . 1 1 21 21 ARG N N 15 117.8 0.14 . 1 . . . . 21 ARG N . 6905 1 113 . 1 1 22 22 HIS H H 1 8.28 0.015 . 1 . . . . 22 HIS H . 6905 1 114 . 1 1 22 22 HIS HA H 1 4.36 0.05 . 1 . . . . 22 HIS HA . 6905 1 115 . 1 1 22 22 HIS C C 13 176.8 0.08 . 1 . . . . 22 HIS C . 6905 1 116 . 1 1 22 22 HIS CA C 13 58.4 0.31 . 1 . . . . 22 HIS CA . 6905 1 117 . 1 1 22 22 HIS CB C 13 28.3 0.31 . 1 . . . . 22 HIS CB . 6905 1 118 . 1 1 22 22 HIS N N 15 119.8 0.14 . 1 . . . . 22 HIS N . 6905 1 119 . 1 1 23 23 LEU H H 1 8.71 0.015 . 1 . . . . 23 LEU H . 6905 1 120 . 1 1 23 23 LEU HA H 1 3.48 0.05 . 1 . . . . 23 LEU HA . 6905 1 121 . 1 1 23 23 LEU C C 13 178.7 0.08 . 1 . . . . 23 LEU C . 6905 1 122 . 1 1 23 23 LEU CA C 13 58.9 0.31 . 1 . . . . 23 LEU CA . 6905 1 123 . 1 1 23 23 LEU CB C 13 42.4 0.31 . 1 . . . . 23 LEU CB . 6905 1 124 . 1 1 23 23 LEU N N 15 120.2 0.14 . 1 . . . . 23 LEU N . 6905 1 125 . 1 1 24 24 LEU H H 1 7.64 0.015 . 1 . . . . 24 LEU H . 6905 1 126 . 1 1 24 24 LEU HA H 1 3.88 0.05 . 1 . . . . 24 LEU HA . 6905 1 127 . 1 1 24 24 LEU C C 13 177.7 0.08 . 1 . . . . 24 LEU C . 6905 1 128 . 1 1 24 24 LEU CA C 13 57.1 0.31 . 1 . . . . 24 LEU CA . 6905 1 129 . 1 1 24 24 LEU CB C 13 42 0.31 . 1 . . . . 24 LEU CB . 6905 1 130 . 1 1 24 24 LEU N N 15 116.1 0.14 . 1 . . . . 24 LEU N . 6905 1 131 . 1 1 25 25 LYS H H 1 8.21 0.015 . 1 . . . . 25 LYS H . 6905 1 132 . 1 1 25 25 LYS HA H 1 4.09 0.05 . 1 . . . . 25 LYS HA . 6905 1 133 . 1 1 25 25 LYS C C 13 178 0.08 . 1 . . . . 25 LYS C . 6905 1 134 . 1 1 25 25 LYS CA C 13 57.8 0.31 . 1 . . . . 25 LYS CA . 6905 1 135 . 1 1 25 25 LYS CB C 13 33.2 0.31 . 1 . . . . 25 LYS CB . 6905 1 136 . 1 1 25 25 LYS N N 15 117.1 0.14 . 1 . . . . 25 LYS N . 6905 1 137 . 1 1 26 26 ASP H H 1 8.21 0.015 . 1 . . . . 26 ASP H . 6905 1 138 . 1 1 26 26 ASP HA H 1 4.59 0.05 . 1 . . . . 26 ASP HA . 6905 1 139 . 1 1 26 26 ASP C C 13 176.6 0.08 . 1 . . . . 26 ASP C . 6905 1 140 . 1 1 26 26 ASP CA C 13 55 0.31 . 1 . . . . 26 ASP CA . 6905 1 141 . 1 1 26 26 ASP CB C 13 40.6 0.31 . 1 . . . . 26 ASP CB . 6905 1 142 . 1 1 26 26 ASP N N 15 114.4 0.14 . 1 . . . . 26 ASP N . 6905 1 143 . 1 1 27 27 HIS H H 1 6.82 0.015 . 1 . . . . 27 HIS H . 6905 1 144 . 1 1 27 27 HIS HA H 1 4.72 0.05 . 1 . . . . 27 HIS HA . 6905 1 145 . 1 1 27 27 HIS C C 13 174.3 0.08 . 1 . . . . 27 HIS C . 6905 1 146 . 1 1 27 27 HIS CA C 13 55 0.31 . 1 . . . . 27 HIS CA . 6905 1 147 . 1 1 27 27 HIS CB C 13 27.7 0.31 . 1 . . . . 27 HIS CB . 6905 1 148 . 1 1 27 27 HIS N N 15 113.7 0.14 . 1 . . . . 27 HIS N . 6905 1 149 . 1 1 28 28 VAL H H 1 7.41 0.015 . 1 . . . . 28 VAL H . 6905 1 150 . 1 1 28 28 VAL C C 13 175.6 0.08 . 1 . . . . 28 VAL C . 6905 1 151 . 1 1 28 28 VAL CA C 13 62.9 0.31 . 1 . . . . 28 VAL CA . 6905 1 152 . 1 1 28 28 VAL CB C 13 32.5 0.31 . 1 . . . . 28 VAL CB . 6905 1 153 . 1 1 28 28 VAL N N 15 117.9 0.14 . 1 . . . . 28 VAL N . 6905 1 154 . 1 1 29 29 SER H H 1 8.2 0.015 . 1 . . . . 29 SER H . 6905 1 155 . 1 1 29 29 SER C C 13 174.5 0.08 . 1 . . . . 29 SER C . 6905 1 156 . 1 1 29 29 SER CA C 13 58.3 0.31 . 1 . . . . 29 SER CA . 6905 1 157 . 1 1 29 29 SER CB C 13 63.5 0.31 . 1 . . . . 29 SER CB . 6905 1 158 . 1 1 29 29 SER N N 15 117.9 0.14 . 1 . . . . 29 SER N . 6905 1 159 . 1 1 30 30 GLN H H 1 8.19 0.015 . 1 . . . . 30 GLN H . 6905 1 160 . 1 1 30 30 GLN C C 13 175.6 0.08 . 1 . . . . 30 GLN C . 6905 1 161 . 1 1 30 30 GLN CA C 13 55.8 0.31 . 1 . . . . 30 GLN CA . 6905 1 162 . 1 1 30 30 GLN CB C 13 29.3 0.31 . 1 . . . . 30 GLN CB . 6905 1 163 . 1 1 30 30 GLN N N 15 121.6 0.14 . 1 . . . . 30 GLN N . 6905 1 164 . 1 1 31 31 ASP H H 1 8.26 0.015 . 1 . . . . 31 ASP H . 6905 1 165 . 1 1 31 31 ASP HA H 1 4.52 0.05 . 1 . . . . 31 ASP HA . 6905 1 166 . 1 1 31 31 ASP C C 13 176.3 0.08 . 1 . . . . 31 ASP C . 6905 1 167 . 1 1 31 31 ASP CA C 13 54.1 0.31 . 1 . . . . 31 ASP CA . 6905 1 168 . 1 1 31 31 ASP CB C 13 40.9 0.31 . 1 . . . . 31 ASP CB . 6905 1 169 . 1 1 31 31 ASP N N 15 120.8 0.14 . 1 . . . . 31 ASP N . 6905 1 170 . 1 1 32 32 PHE H H 1 8.1 0.015 . 1 . . . . 32 PHE H . 6905 1 171 . 1 1 32 32 PHE HA H 1 4.57 0.05 . 1 . . . . 32 PHE HA . 6905 1 172 . 1 1 32 32 PHE C C 13 175.8 0.08 . 1 . . . . 32 PHE C . 6905 1 173 . 1 1 32 32 PHE CA C 13 57.7 0.31 . 1 . . . . 32 PHE CA . 6905 1 174 . 1 1 32 32 PHE CB C 13 38.5 0.31 . 1 . . . . 32 PHE CB . 6905 1 175 . 1 1 32 32 PHE N N 15 120.3 0.14 . 1 . . . . 32 PHE N . 6905 1 176 . 1 1 33 33 LYS H H 1 8.04 0.015 . 1 . . . . 33 LYS H . 6905 1 177 . 1 1 33 33 LYS HA H 1 4.2 0.05 . 1 . . . . 33 LYS HA . 6905 1 178 . 1 1 33 33 LYS C C 13 176.1 0.08 . 1 . . . . 33 LYS C . 6905 1 179 . 1 1 33 33 LYS CA C 13 56.1 0.31 . 1 . . . . 33 LYS CA . 6905 1 180 . 1 1 33 33 LYS CB C 13 32.9 0.31 . 1 . . . . 33 LYS CB . 6905 1 181 . 1 1 33 33 LYS N N 15 120.9 0.14 . 1 . . . . 33 LYS N . 6905 1 182 . 1 1 34 34 HIS H H 1 8.32 0.015 . 1 . . . . 34 HIS H . 6905 1 183 . 1 1 34 34 HIS C C 13 174 0.08 . 1 . . . . 34 HIS C . 6905 1 184 . 1 1 34 34 HIS CA C 13 53.6 0.31 . 1 . . . . 34 HIS CA . 6905 1 185 . 1 1 34 34 HIS CB C 13 29.6 0.31 . 1 . . . . 34 HIS CB . 6905 1 186 . 1 1 34 34 HIS N N 15 119.9 0.14 . 1 . . . . 34 HIS N . 6905 1 187 . 1 1 35 35 PRO C C 13 177.2 0.08 . 1 . . . . 35 PRO C . 6905 1 188 . 1 1 35 35 PRO CA C 13 63.8 0.31 . 1 . . . . 35 PRO CA . 6905 1 189 . 1 1 35 35 PRO CB C 13 32.2 0.31 . 1 . . . . 35 PRO CB . 6905 1 190 . 1 1 36 36 MET H H 1 8.95 0.015 . 1 . . . . 36 MET H . 6905 1 191 . 1 1 36 36 MET HA H 1 4.45 0.05 . 1 . . . . 36 MET HA . 6905 1 192 . 1 1 36 36 MET C C 13 175.9 0.08 . 1 . . . . 36 MET C . 6905 1 193 . 1 1 36 36 MET CA C 13 55.4 0.31 . 1 . . . . 36 MET CA . 6905 1 194 . 1 1 36 36 MET CB C 13 31.7 0.31 . 1 . . . . 36 MET CB . 6905 1 195 . 1 1 36 36 MET N N 15 117.7 0.14 . 1 . . . . 36 MET N . 6905 1 196 . 1 1 37 37 GLU H H 1 7.72 0.015 . 1 . . . . 37 GLU H . 6905 1 197 . 1 1 37 37 GLU HA H 1 4.67 0.05 . 1 . . . . 37 GLU HA . 6905 1 198 . 1 1 37 37 GLU C C 13 173.8 0.08 . 1 . . . . 37 GLU C . 6905 1 199 . 1 1 37 37 GLU CA C 13 53.8 0.31 . 1 . . . . 37 GLU CA . 6905 1 200 . 1 1 37 37 GLU CB C 13 30.2 0.31 . 1 . . . . 37 GLU CB . 6905 1 201 . 1 1 37 37 GLU N N 15 120.9 0.14 . 1 . . . . 37 GLU N . 6905 1 202 . 1 1 38 38 PRO C C 13 176.1 0.08 . 1 . . . . 38 PRO C . 6905 1 203 . 1 1 38 38 PRO CA C 13 62.9 0.31 . 1 . . . . 38 PRO CA . 6905 1 204 . 1 1 38 38 PRO CB C 13 32.4 0.31 . 1 . . . . 38 PRO CB . 6905 1 205 . 1 1 39 39 LEU H H 1 8.58 0.015 . 1 . . . . 39 LEU H . 6905 1 206 . 1 1 39 39 LEU HA H 1 4.41 0.05 . 1 . . . . 39 LEU HA . 6905 1 207 . 1 1 39 39 LEU C C 13 174.9 0.08 . 1 . . . . 39 LEU C . 6905 1 208 . 1 1 39 39 LEU CA C 13 54.1 0.31 . 1 . . . . 39 LEU CA . 6905 1 209 . 1 1 39 39 LEU CB C 13 42.8 0.31 . 1 . . . . 39 LEU CB . 6905 1 210 . 1 1 39 39 LEU N N 15 122.9 0.14 . 1 . . . . 39 LEU N . 6905 1 211 . 1 1 40 40 ALA H H 1 8.16 0.015 . 1 . . . . 40 ALA H . 6905 1 212 . 1 1 40 40 ALA HA H 1 4.77 0.05 . 1 . . . . 40 ALA HA . 6905 1 213 . 1 1 40 40 ALA C C 13 176.9 0.08 . 1 . . . . 40 ALA C . 6905 1 214 . 1 1 40 40 ALA CA C 13 50.8 0.31 . 1 . . . . 40 ALA CA . 6905 1 215 . 1 1 40 40 ALA CB C 13 20.4 0.31 . 1 . . . . 40 ALA CB . 6905 1 216 . 1 1 40 40 ALA N N 15 125.2 0.14 . 1 . . . . 40 ALA N . 6905 1 217 . 1 1 41 41 CYS H H 1 8.08 0.015 . 1 . . . . 41 CYS H . 6905 1 218 . 1 1 41 41 CYS HA H 1 4.34 0.05 . 1 . . . . 41 CYS HA . 6905 1 219 . 1 1 41 41 CYS C C 13 175.4 0.08 . 1 . . . . 41 CYS C . 6905 1 220 . 1 1 41 41 CYS CA C 13 60.3 0.31 . 1 . . . . 41 CYS CA . 6905 1 221 . 1 1 41 41 CYS CB C 13 31.3 0.31 . 1 . . . . 41 CYS CB . 6905 1 222 . 1 1 41 41 CYS N N 15 122.6 0.14 . 1 . . . . 41 CYS N . 6905 1 223 . 1 1 43 43 TRP C C 13 174.9 0.08 . 1 . . . . 43 TRP C . 6905 1 224 . 1 1 43 43 TRP CA C 13 58 0.31 . 1 . . . . 43 TRP CA . 6905 1 225 . 1 1 43 43 TRP CB C 13 28.9 0.31 . 1 . . . . 43 TRP CB . 6905 1 226 . 1 1 44 44 GLU H H 1 7.29 0.015 . 1 . . . . 44 GLU H . 6905 1 227 . 1 1 44 44 GLU CA C 13 58.3 0.31 . 1 . . . . 44 GLU CA . 6905 1 228 . 1 1 44 44 GLU CB C 13 29.6 0.31 . 1 . . . . 44 GLU CB . 6905 1 229 . 1 1 44 44 GLU N N 15 127.7 0.14 . 1 . . . . 44 GLU N . 6905 1 230 . 1 1 45 45 ASP H H 1 8.59 0.015 . 1 . . . . 45 ASP H . 6905 1 231 . 1 1 45 45 ASP HA H 1 4.5 0.05 . 1 . . . . 45 ASP HA . 6905 1 232 . 1 1 45 45 ASP C C 13 174.6 0.08 . 1 . . . . 45 ASP C . 6905 1 233 . 1 1 45 45 ASP CA C 13 54.5 0.31 . 1 . . . . 45 ASP CA . 6905 1 234 . 1 1 45 45 ASP CB C 13 39.7 0.31 . 1 . . . . 45 ASP CB . 6905 1 235 . 1 1 45 45 ASP N N 15 120.9 0.14 . 1 . . . . 45 ASP N . 6905 1 236 . 1 1 46 46 CYS H H 1 8.25 0.015 . 1 . . . . 46 CYS H . 6905 1 237 . 1 1 46 46 CYS HA H 1 4.31 0.05 . 1 . . . . 46 CYS HA . 6905 1 238 . 1 1 46 46 CYS C C 13 174.7 0.08 . 1 . . . . 46 CYS C . 6905 1 239 . 1 1 46 46 CYS CA C 13 61.2 0.31 . 1 . . . . 46 CYS CA . 6905 1 240 . 1 1 46 46 CYS CB C 13 30.4 0.31 . 1 . . . . 46 CYS CB . 6905 1 241 . 1 1 46 46 CYS N N 15 123.7 0.14 . 1 . . . . 46 CYS N . 6905 1 242 . 1 1 47 47 ASP H H 1 8.21 0.015 . 1 . . . . 47 ASP H . 6905 1 243 . 1 1 47 47 ASP HA H 1 4.95 0.05 . 1 . . . . 47 ASP HA . 6905 1 244 . 1 1 47 47 ASP C C 13 176.5 0.08 . 1 . . . . 47 ASP C . 6905 1 245 . 1 1 47 47 ASP CA C 13 52.9 0.31 . 1 . . . . 47 ASP CA . 6905 1 246 . 1 1 47 47 ASP CB C 13 40.9 0.31 . 1 . . . . 47 ASP CB . 6905 1 247 . 1 1 47 47 ASP N N 15 125.9 0.14 . 1 . . . . 47 ASP N . 6905 1 248 . 1 1 48 48 PHE H H 1 8.76 0.015 . 1 . . . . 48 PHE H . 6905 1 249 . 1 1 48 48 PHE HA H 1 3.99 0.05 . 1 . . . . 48 PHE HA . 6905 1 250 . 1 1 48 48 PHE C C 13 174.2 0.08 . 1 . . . . 48 PHE C . 6905 1 251 . 1 1 48 48 PHE CA C 13 60.8 0.31 . 1 . . . . 48 PHE CA . 6905 1 252 . 1 1 48 48 PHE CB C 13 40.4 0.31 . 1 . . . . 48 PHE CB . 6905 1 253 . 1 1 48 48 PHE N N 15 124.3 0.14 . 1 . . . . 48 PHE N . 6905 1 254 . 1 1 49 49 LEU H H 1 7.05 0.015 . 1 . . . . 49 LEU H . 6905 1 255 . 1 1 49 49 LEU HA H 1 4.67 0.05 . 1 . . . . 49 LEU HA . 6905 1 256 . 1 1 49 49 LEU C C 13 175.2 0.08 . 1 . . . . 49 LEU C . 6905 1 257 . 1 1 49 49 LEU CA C 13 53.1 0.31 . 1 . . . . 49 LEU CA . 6905 1 258 . 1 1 49 49 LEU CB C 13 44.6 0.31 . 1 . . . . 49 LEU CB . 6905 1 259 . 1 1 49 49 LEU N N 15 129 0.14 . 1 . . . . 49 LEU N . 6905 1 260 . 1 1 50 50 GLY H H 1 8.89 0.015 . 1 . . . . 50 GLY H . 6905 1 261 . 1 1 50 50 GLY C C 13 172.9 0.08 . 1 . . . . 50 GLY C . 6905 1 262 . 1 1 50 50 GLY CA C 13 43.9 0.31 . 1 . . . . 50 GLY CA . 6905 1 263 . 1 1 50 50 GLY N N 15 109.7 0.14 . 1 . . . . 50 GLY N . 6905 1 264 . 1 1 51 51 ASP H H 1 8.57 0.015 . 1 . . . . 51 ASP H . 6905 1 265 . 1 1 51 51 ASP C C 13 175.5 0.08 . 1 . . . . 51 ASP C . 6905 1 266 . 1 1 51 51 ASP CA C 13 55.5 0.31 . 1 . . . . 51 ASP CA . 6905 1 267 . 1 1 51 51 ASP CB C 13 41.5 0.31 . 1 . . . . 51 ASP CB . 6905 1 268 . 1 1 51 51 ASP N N 15 119.2 0.14 . 1 . . . . 51 ASP N . 6905 1 269 . 1 1 52 52 ASP H H 1 7.68 0.015 . 1 . . . . 52 ASP H . 6905 1 270 . 1 1 52 52 ASP HA H 1 4.38 0.05 . 1 . . . . 52 ASP HA . 6905 1 271 . 1 1 52 52 ASP C C 13 177 0.08 . 1 . . . . 52 ASP C . 6905 1 272 . 1 1 52 52 ASP CA C 13 54.4 0.31 . 1 . . . . 52 ASP CA . 6905 1 273 . 1 1 52 52 ASP CB C 13 40.8 0.31 . 1 . . . . 52 ASP CB . 6905 1 274 . 1 1 52 52 ASP N N 15 113.6 0.14 . 1 . . . . 52 ASP N . 6905 1 275 . 1 1 53 53 THR H H 1 8.25 0.015 . 1 . . . . 53 THR H . 6905 1 276 . 1 1 53 53 THR HA H 1 4.22 0.05 . 1 . . . . 53 THR HA . 6905 1 277 . 1 1 53 53 THR C C 13 175.1 0.08 . 1 . . . . 53 THR C . 6905 1 278 . 1 1 53 53 THR CA C 13 62.7 0.31 . 1 . . . . 53 THR CA . 6905 1 279 . 1 1 53 53 THR CB C 13 69.4 0.31 . 1 . . . . 53 THR CB . 6905 1 280 . 1 1 53 53 THR N N 15 113.7 0.14 . 1 . . . . 53 THR N . 6905 1 281 . 1 1 54 54 CYS H H 1 8.28 0.015 . 1 . . . . 54 CYS H . 6905 1 282 . 1 1 54 54 CYS HA H 1 4.36 0.05 . 1 . . . . 54 CYS HA . 6905 1 283 . 1 1 54 54 CYS C C 13 174.5 0.08 . 1 . . . . 54 CYS C . 6905 1 284 . 1 1 54 54 CYS CA C 13 59 0.31 . 1 . . . . 54 CYS CA . 6905 1 285 . 1 1 54 54 CYS CB C 13 27.7 0.31 . 1 . . . . 54 CYS CB . 6905 1 286 . 1 1 54 54 CYS N N 15 120.3 0.14 . 1 . . . . 54 CYS N . 6905 1 287 . 1 1 55 55 SER H H 1 8.28 0.015 . 1 . . . . 55 SER H . 6905 1 288 . 1 1 55 55 SER C C 13 173.9 0.08 . 1 . . . . 55 SER C . 6905 1 289 . 1 1 55 55 SER CA C 13 58.3 0.31 . 1 . . . . 55 SER CA . 6905 1 290 . 1 1 55 55 SER CB C 13 63.4 0.31 . 1 . . . . 55 SER CB . 6905 1 291 . 1 1 55 55 SER N N 15 117.8 0.14 . 1 . . . . 55 SER N . 6905 1 292 . 1 1 56 56 ILE H H 1 8.09 0.015 . 1 . . . . 56 ILE H . 6905 1 293 . 1 1 56 56 ILE HA H 1 4.34 0.05 . 1 . . . . 56 ILE HA . 6905 1 294 . 1 1 56 56 ILE C C 13 176 0.08 . 1 . . . . 56 ILE C . 6905 1 295 . 1 1 56 56 ILE CA C 13 61.4 0.31 . 1 . . . . 56 ILE CA . 6905 1 296 . 1 1 56 56 ILE CB C 13 38.7 0.31 . 1 . . . . 56 ILE CB . 6905 1 297 . 1 1 56 56 ILE N N 15 122.5 0.14 . 1 . . . . 56 ILE N . 6905 1 298 . 1 1 57 57 VAL C C 13 177.7 0.08 . 1 . . . . 57 VAL C . 6905 1 299 . 1 1 57 57 VAL CA C 13 67.3 0.31 . 1 . . . . 57 VAL CA . 6905 1 300 . 1 1 57 57 VAL CB C 13 31.4 0.31 . 1 . . . . 57 VAL CB . 6905 1 301 . 1 1 58 58 ASN H H 1 8.25 0.015 . 1 . . . . 58 ASN H . 6905 1 302 . 1 1 58 58 ASN HA H 1 4.67 0.05 . 1 . . . . 58 ASN HA . 6905 1 303 . 1 1 58 58 ASN C C 13 177.3 0.08 . 1 . . . . 58 ASN C . 6905 1 304 . 1 1 58 58 ASN CA C 13 56.3 0.31 . 1 . . . . 58 ASN CA . 6905 1 305 . 1 1 58 58 ASN CB C 13 38.2 0.31 . 1 . . . . 58 ASN CB . 6905 1 306 . 1 1 58 58 ASN N N 15 116.8 0.14 . 1 . . . . 58 ASN N . 6905 1 307 . 1 1 59 59 HIS H H 1 7.8 0.015 . 1 . . . . 59 HIS H . 6905 1 308 . 1 1 59 59 HIS HA H 1 3.97 0.05 . 1 . . . . 59 HIS HA . 6905 1 309 . 1 1 59 59 HIS C C 13 176.2 0.08 . 1 . . . . 59 HIS C . 6905 1 310 . 1 1 59 59 HIS CA C 13 59.2 0.31 . 1 . . . . 59 HIS CA . 6905 1 311 . 1 1 59 59 HIS CB C 13 27.7 0.31 . 1 . . . . 59 HIS CB . 6905 1 312 . 1 1 59 59 HIS N N 15 118.8 0.14 . 1 . . . . 59 HIS N . 6905 1 313 . 1 1 60 60 ILE H H 1 8.53 0.015 . 1 . . . . 60 ILE H . 6905 1 314 . 1 1 60 60 ILE C C 13 177.6 0.08 . 1 . . . . 60 ILE C . 6905 1 315 . 1 1 60 60 ILE CA C 13 65.3 0.31 . 1 . . . . 60 ILE CA . 6905 1 316 . 1 1 60 60 ILE CB C 13 37.9 0.31 . 1 . . . . 60 ILE CB . 6905 1 317 . 1 1 60 60 ILE N N 15 120.2 0.14 . 1 . . . . 60 ILE N . 6905 1 318 . 1 1 61 61 ASN H H 1 7.98 0.015 . 1 . . . . 61 ASN H . 6905 1 319 . 1 1 61 61 ASN HA H 1 4.38 0.05 . 1 . . . . 61 ASN HA . 6905 1 320 . 1 1 61 61 ASN C C 13 177.3 0.08 . 1 . . . . 61 ASN C . 6905 1 321 . 1 1 61 61 ASN CA C 13 55.2 0.31 . 1 . . . . 61 ASN CA . 6905 1 322 . 1 1 61 61 ASN CB C 13 38.7 0.31 . 1 . . . . 61 ASN CB . 6905 1 323 . 1 1 61 61 ASN N N 15 115.1 0.14 . 1 . . . . 61 ASN N . 6905 1 324 . 1 1 62 62 CYS H H 1 7.68 0.015 . 1 . . . . 62 CYS H . 6905 1 325 . 1 1 62 62 CYS HA H 1 4.4 0.05 . 1 . . . . 62 CYS HA . 6905 1 326 . 1 1 62 62 CYS C C 13 175.8 0.08 . 1 . . . . 62 CYS C . 6905 1 327 . 1 1 62 62 CYS CA C 13 60.7 0.31 . 1 . . . . 62 CYS CA . 6905 1 328 . 1 1 62 62 CYS CB C 13 28.7 0.31 . 1 . . . . 62 CYS CB . 6905 1 329 . 1 1 62 62 CYS N N 15 114.1 0.14 . 1 . . . . 62 CYS N . 6905 1 330 . 1 1 63 63 GLN H H 1 8.03 0.015 . 1 . . . . 63 GLN H . 6905 1 331 . 1 1 63 63 GLN HA H 1 4.18 0.05 . 1 . . . . 63 GLN HA . 6905 1 332 . 1 1 63 63 GLN C C 13 174.9 0.08 . 1 . . . . 63 GLN C . 6905 1 333 . 1 1 63 63 GLN CA C 13 55.6 0.31 . 1 . . . . 63 GLN CA . 6905 1 334 . 1 1 63 63 GLN CB C 13 29.3 0.31 . 1 . . . . 63 GLN CB . 6905 1 335 . 1 1 63 63 GLN N N 15 116.4 0.14 . 1 . . . . 63 GLN N . 6905 1 336 . 1 1 64 64 HIS H H 1 8.08 0.015 . 1 . . . . 64 HIS H . 6905 1 337 . 1 1 64 64 HIS HA H 1 4.45 0.05 . 1 . . . . 64 HIS HA . 6905 1 338 . 1 1 64 64 HIS C C 13 179 0.08 . 1 . . . . 64 HIS C . 6905 1 339 . 1 1 64 64 HIS CA C 13 56.7 0.31 . 1 . . . . 64 HIS CA . 6905 1 340 . 1 1 64 64 HIS CB C 13 30.1 0.31 . 1 . . . . 64 HIS CB . 6905 1 341 . 1 1 64 64 HIS N N 15 125.3 0.14 . 1 . . . . 64 HIS N . 6905 1 stop_ save_