################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16696 _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 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $shift_ref _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.10 _Assigned_chem_shift_list.Chem_shift_15N_err 0.10 _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 file contains assignments for ICP27(103-138) in free form.' _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' . . . 16696 1 2 '3D HNCA' . . . 16696 1 3 '3D CBCA(CO)NH' . . . 16696 1 4 '3D 1H-15N TOCSY' . . . 16696 1 5 '3D HBHA(CO)NH' . . . 16696 1 6 '3D 1H-15N NOESY' . . . 16696 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 $SPARKY . . 16696 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 PRO HA H 1 4.498 0.020 . 1 . . . . 100 PRO HA . 16696 1 2 . 1 1 2 2 PRO HB2 H 1 2.354 0.020 . 2 . . . . 100 PRO HB2 . 16696 1 3 . 1 1 2 2 PRO HB3 H 1 1.980 0.020 . 2 . . . . 100 PRO HB3 . 16696 1 4 . 1 1 2 2 PRO CA C 13 63.436 0.100 . 1 . . . . 100 PRO CA . 16696 1 5 . 1 1 2 2 PRO CB C 13 32.204 0.100 . 1 . . . . 100 PRO CB . 16696 1 6 . 1 1 3 3 LEU H H 1 8.524 0.020 . 1 . . . . 101 LEU H . 16696 1 7 . 1 1 3 3 LEU HA H 1 4.392 0.020 . 1 . . . . 101 LEU HA . 16696 1 8 . 1 1 3 3 LEU HB2 H 1 1.689 0.020 . 2 . . . . 101 LEU HB2 . 16696 1 9 . 1 1 3 3 LEU HB3 H 1 1.550 0.020 . 2 . . . . 101 LEU HB3 . 16696 1 10 . 1 1 3 3 LEU CA C 13 58.080 0.100 . 1 . . . . 101 LEU CA . 16696 1 11 . 1 1 3 3 LEU CB C 13 42.387 0.100 . 1 . . . . 101 LEU CB . 16696 1 12 . 1 1 3 3 LEU N N 15 121.328 0.100 . 1 . . . . 101 LEU N . 16696 1 13 . 1 1 4 4 GLY H H 1 8.398 0.020 . 1 . . . . 102 GLY H . 16696 1 14 . 1 1 4 4 GLY HA2 H 1 4.124 0.020 . 2 . . . . 102 GLY HA2 . 16696 1 15 . 1 1 4 4 GLY HA3 H 1 4.022 0.020 . 2 . . . . 102 GLY HA3 . 16696 1 16 . 1 1 4 4 GLY CA C 13 44.360 0.100 . 1 . . . . 102 GLY CA . 16696 1 17 . 1 1 4 4 GLY N N 15 109.430 0.100 . 1 . . . . 102 GLY N . 16696 1 18 . 1 1 5 5 SER H H 1 8.162 0.020 . 1 . . . . 103 SER H . 16696 1 19 . 1 1 5 5 SER HA H 1 4.540 0.020 . 1 . . . . 103 SER HA . 16696 1 20 . 1 1 5 5 SER HB2 H 1 4.190 0.020 . 2 . . . . 103 SER HB2 . 16696 1 21 . 1 1 5 5 SER HB3 H 1 3.990 0.020 . 2 . . . . 103 SER HB3 . 16696 1 22 . 1 1 5 5 SER CA C 13 58.137 0.100 . 1 . . . . 103 SER CA . 16696 1 23 . 1 1 5 5 SER CB C 13 64.420 0.100 . 1 . . . . 103 SER CB . 16696 1 24 . 1 1 5 5 SER N N 15 115.686 0.100 . 1 . . . . 103 SER N . 16696 1 25 . 1 1 6 6 VAL H H 1 8.072 0.020 . 1 . . . . 104 VAL H . 16696 1 26 . 1 1 6 6 VAL HA H 1 4.120 0.020 . 1 . . . . 104 VAL HA . 16696 1 27 . 1 1 6 6 VAL HB H 1 2.077 0.020 . 1 . . . . 104 VAL HB . 16696 1 28 . 1 1 6 6 VAL CA C 13 62.187 0.100 . 1 . . . . 104 VAL CA . 16696 1 29 . 1 1 6 6 VAL N N 15 121.339 0.100 . 1 . . . . 104 VAL N . 16696 1 30 . 1 1 7 7 TRP H H 1 7.981 0.020 . 1 . . . . 105 TRP H . 16696 1 31 . 1 1 7 7 TRP HA H 1 4.660 0.020 . 1 . . . . 105 TRP HA . 16696 1 32 . 1 1 7 7 TRP HB2 H 1 3.238 0.020 . 2 . . . . 105 TRP HB2 . 16696 1 33 . 1 1 7 7 TRP HB3 H 1 3.238 0.020 . 2 . . . . 105 TRP HB3 . 16696 1 34 . 1 1 7 7 TRP HE1 H 1 10.170 0.020 . 1 . . . . 105 TRP HE3 . 16696 1 35 . 1 1 7 7 TRP CA C 13 56.280 0.100 . 1 . . . . 105 TRP CA . 16696 1 36 . 1 1 7 7 TRP CB C 13 29.940 0.100 . 1 . . . . 105 TRP CB . 16696 1 37 . 1 1 7 7 TRP N N 15 123.050 0.100 . 1 . . . . 105 TRP N . 16696 1 38 . 1 1 7 7 TRP NE1 N 15 129.309 0.100 . 1 . . . . 105 TRP NE1 . 16696 1 39 . 1 1 8 8 SER H H 1 7.880 0.020 . 1 . . . . 106 SER H . 16696 1 40 . 1 1 8 8 SER HA H 1 4.520 0.020 . 1 . . . . 106 SER HA . 16696 1 41 . 1 1 8 8 SER HB2 H 1 4.020 0.020 . 2 . . . . 106 SER HB2 . 16696 1 42 . 1 1 8 8 SER HB3 H 1 4.020 0.020 . 2 . . . . 106 SER HB3 . 16696 1 43 . 1 1 8 8 SER CA C 13 56.900 0.100 . 1 . . . . 106 SER CA . 16696 1 44 . 1 1 8 8 SER N N 15 116.801 0.100 . 1 . . . . 106 SER N . 16696 1 45 . 1 1 9 9 ARG H H 1 8.025 0.020 . 1 . . . . 107 ARG H . 16696 1 46 . 1 1 9 9 ARG N N 15 122.416 0.100 . 1 . . . . 107 ARG N . 16696 1 47 . 1 1 10 10 LEU H H 1 8.032 0.020 . 1 . . . . 108 LEU H . 16696 1 48 . 1 1 10 10 LEU HA H 1 5.010 0.020 . 1 . . . . 108 LEU HA . 16696 1 49 . 1 1 10 10 LEU HB2 H 1 1.841 0.020 . 2 . . . . 108 LEU HB2 . 16696 1 50 . 1 1 10 10 LEU HB3 H 1 1.558 0.020 . 2 . . . . 108 LEU HB3 . 16696 1 51 . 1 1 10 10 LEU CA C 13 51.200 0.100 . 1 . . . . 108 LEU CA . 16696 1 52 . 1 1 10 10 LEU CB C 13 41.930 0.100 . 1 . . . . 108 LEU CB . 16696 1 53 . 1 1 10 10 LEU N N 15 121.716 0.100 . 1 . . . . 108 LEU N . 16696 1 54 . 1 1 11 11 GLY H H 1 8.194 0.020 . 1 . . . . 109 GLY H . 16696 1 55 . 1 1 11 11 GLY HA2 H 1 4.001 0.020 . 2 . . . . 109 GLY HA2 . 16696 1 56 . 1 1 11 11 GLY HA3 H 1 4.001 0.020 . 2 . . . . 109 GLY HA3 . 16696 1 57 . 1 1 11 11 GLY CA C 13 45.055 0.100 . 1 . . . . 109 GLY CA . 16696 1 58 . 1 1 11 11 GLY N N 15 109.222 0.100 . 1 . . . . 109 GLY N . 16696 1 59 . 1 1 12 12 ALA H H 1 7.976 0.020 . 1 . . . . 110 ALA H . 16696 1 60 . 1 1 12 12 ALA HA H 1 4.500 0.020 . 1 . . . . 110 ALA HA . 16696 1 61 . 1 1 12 12 ALA HB1 H 1 1.449 0.020 . 1 . . . . 110 ALA HB . 16696 1 62 . 1 1 12 12 ALA HB2 H 1 1.449 0.020 . 1 . . . . 110 ALA HB . 16696 1 63 . 1 1 12 12 ALA HB3 H 1 1.449 0.020 . 1 . . . . 110 ALA HB . 16696 1 64 . 1 1 12 12 ALA CA C 13 51.625 0.100 . 1 . . . . 110 ALA CA . 16696 1 65 . 1 1 12 12 ALA CB C 13 20.598 0.100 . 1 . . . . 110 ALA CB . 16696 1 66 . 1 1 12 12 ALA N N 15 123.476 0.100 . 1 . . . . 110 ALA N . 16696 1 67 . 1 1 13 13 ARG H H 1 8.197 0.020 . 1 . . . . 111 ARG H . 16696 1 68 . 1 1 13 13 ARG HA H 1 4.320 0.020 . 1 . . . . 111 ARG HA . 16696 1 69 . 1 1 13 13 ARG CA C 13 56.198 0.100 . 1 . . . . 111 ARG CA . 16696 1 70 . 1 1 13 13 ARG CB C 13 30.786 0.100 . 1 . . . . 111 ARG CB . 16696 1 71 . 1 1 13 13 ARG N N 15 120.139 0.100 . 1 . . . . 111 ARG N . 16696 1 72 . 1 1 14 14 ARG H H 1 8.279 0.020 . 1 . . . . 112 ARG H . 16696 1 73 . 1 1 14 14 ARG HA H 1 4.336 0.020 . 1 . . . . 112 ARG HA . 16696 1 74 . 1 1 14 14 ARG CA C 13 54.098 0.100 . 1 . . . . 112 ARG CA . 16696 1 75 . 1 1 14 14 ARG N N 15 123.520 0.100 . 1 . . . . 112 ARG N . 16696 1 76 . 1 1 15 15 PRO HA H 1 4.434 0.020 . 1 . . . . 113 PRO HA . 16696 1 77 . 1 1 15 15 PRO HB2 H 1 2.302 0.020 . 2 . . . . 113 PRO HB2 . 16696 1 78 . 1 1 15 15 PRO HB3 H 1 2.302 0.020 . 2 . . . . 113 PRO HB3 . 16696 1 79 . 1 1 15 15 PRO CA C 13 63.550 0.100 . 1 . . . . 113 PRO CA . 16696 1 80 . 1 1 15 15 PRO CB C 13 32.017 0.100 . 1 . . . . 113 PRO CB . 16696 1 81 . 1 1 16 16 SER H H 1 8.396 0.020 . 1 . . . . 114 SER H . 16696 1 82 . 1 1 16 16 SER HA H 1 4.418 0.020 . 1 . . . . 114 SER HA . 16696 1 83 . 1 1 16 16 SER HB2 H 1 3.893 0.020 . 2 . . . . 114 SER HB2 . 16696 1 84 . 1 1 16 16 SER HB3 H 1 3.893 0.020 . 2 . . . . 114 SER HB3 . 16696 1 85 . 1 1 16 16 SER CA C 13 58.282 0.100 . 1 . . . . 114 SER CA . 16696 1 86 . 1 1 16 16 SER CB C 13 63.640 0.100 . 1 . . . . 114 SER CB . 16696 1 87 . 1 1 16 16 SER N N 15 116.077 0.100 . 1 . . . . 114 SER N . 16696 1 88 . 1 1 17 17 CYS H H 1 8.290 0.020 . 1 . . . . 115 CYS H . 16696 1 89 . 1 1 17 17 CYS HA H 1 4.587 0.020 . 1 . . . . 115 CYS HA . 16696 1 90 . 1 1 17 17 CYS HB2 H 1 2.958 0.020 . 2 . . . . 115 CYS HB2 . 16696 1 91 . 1 1 17 17 CYS HB3 H 1 2.958 0.020 . 2 . . . . 115 CYS HB3 . 16696 1 92 . 1 1 17 17 CYS CA C 13 58.079 0.100 . 1 . . . . 115 CYS CA . 16696 1 93 . 1 1 17 17 CYS CB C 13 28.124 0.100 . 1 . . . . 115 CYS CB . 16696 1 94 . 1 1 17 17 CYS N N 15 120.339 0.100 . 1 . . . . 115 CYS N . 16696 1 95 . 1 1 18 18 SER H H 1 8.333 0.020 . 1 . . . . 116 SER H . 16696 1 96 . 1 1 18 18 SER HA H 1 4.807 0.020 . 1 . . . . 116 SER HA . 16696 1 97 . 1 1 18 18 SER HB2 H 1 3.892 0.020 . 2 . . . . 116 SER HB2 . 16696 1 98 . 1 1 18 18 SER HB3 H 1 3.892 0.020 . 2 . . . . 116 SER HB3 . 16696 1 99 . 1 1 18 18 SER CA C 13 56.851 0.100 . 1 . . . . 116 SER CA . 16696 1 100 . 1 1 18 18 SER N N 15 119.279 0.100 . 1 . . . . 116 SER N . 16696 1 101 . 1 1 19 19 PRO HA H 1 4.437 0.020 . 1 . . . . 117 PRO HA . 16696 1 102 . 1 1 19 19 PRO HB2 H 1 2.307 0.020 . 2 . . . . 117 PRO HB2 . 16696 1 103 . 1 1 19 19 PRO HB3 H 1 1.920 0.020 . 2 . . . . 117 PRO HB3 . 16696 1 104 . 1 1 19 19 PRO CA C 13 63.514 0.100 . 1 . . . . 117 PRO CA . 16696 1 105 . 1 1 19 19 PRO CB C 13 31.919 0.100 . 1 . . . . 117 PRO CB . 16696 1 106 . 1 1 20 20 GLU H H 1 8.419 0.020 . 1 . . . . 118 GLU H . 16696 1 107 . 1 1 20 20 GLU HA H 1 4.233 0.020 . 1 . . . . 118 GLU HA . 16696 1 108 . 1 1 20 20 GLU HB2 H 1 1.933 0.020 . 2 . . . . 118 GLU HB2 . 16696 1 109 . 1 1 20 20 GLU HB3 H 1 1.933 0.020 . 2 . . . . 118 GLU HB3 . 16696 1 110 . 1 1 20 20 GLU CA C 13 56.698 0.100 . 1 . . . . 118 GLU CA . 16696 1 111 . 1 1 20 20 GLU CB C 13 29.910 0.100 . 1 . . . . 118 GLU CB . 16696 1 112 . 1 1 20 20 GLU N N 15 120.759 0.100 . 1 . . . . 118 GLU N . 16696 1 113 . 1 1 21 21 ARG H H 1 8.219 0.020 . 1 . . . . 119 ARG H . 16696 1 114 . 1 1 21 21 ARG HA H 1 4.334 0.020 . 1 . . . . 119 ARG HA . 16696 1 115 . 1 1 21 21 ARG HB2 H 1 1.746 0.020 . 2 . . . . 119 ARG HB2 . 16696 1 116 . 1 1 21 21 ARG HB3 H 1 1.746 0.020 . 2 . . . . 119 ARG HB3 . 16696 1 117 . 1 1 21 21 ARG CA C 13 55.975 0.100 . 1 . . . . 119 ARG CA . 16696 1 118 . 1 1 21 21 ARG CB C 13 30.650 0.100 . 1 . . . . 119 ARG CB . 16696 1 119 . 1 1 21 21 ARG N N 15 121.909 0.100 . 1 . . . . 119 ARG N . 16696 1 120 . 1 1 22 22 HIS H H 1 8.421 0.020 . 1 . . . . 120 HIS H . 16696 1 121 . 1 1 22 22 HIS HA H 1 4.724 0.020 . 1 . . . . 120 HIS HA . 16696 1 122 . 1 1 22 22 HIS HB2 H 1 3.165 0.020 . 2 . . . . 120 HIS HB2 . 16696 1 123 . 1 1 22 22 HIS HB3 H 1 3.165 0.020 . 2 . . . . 120 HIS HB3 . 16696 1 124 . 1 1 22 22 HIS CA C 13 55.830 0.100 . 1 . . . . 120 HIS CA . 16696 1 125 . 1 1 22 22 HIS CB C 13 29.900 0.100 . 1 . . . . 120 HIS CB . 16696 1 126 . 1 1 22 22 HIS N N 15 120.171 0.100 . 1 . . . . 120 HIS N . 16696 1 127 . 1 1 23 23 GLY H H 1 8.428 0.020 . 1 . . . . 121 GLY H . 16696 1 128 . 1 1 23 23 GLY HA2 H 1 4.007 0.020 . 2 . . . . 121 GLY HA2 . 16696 1 129 . 1 1 23 23 GLY HA3 H 1 4.007 0.020 . 2 . . . . 121 GLY HA3 . 16696 1 130 . 1 1 23 23 GLY CA C 13 45.055 0.100 . 1 . . . . 121 GLY CA . 16696 1 131 . 1 1 23 23 GLY N N 15 110.202 0.100 . 1 . . . . 121 GLY N . 16696 1 132 . 1 1 24 24 GLY H H 1 8.299 0.020 . 1 . . . . 122 GLY H . 16696 1 133 . 1 1 24 24 GLY HA2 H 1 3.998 0.020 . 2 . . . . 122 GLY HA2 . 16696 1 134 . 1 1 24 24 GLY HA3 H 1 3.998 0.020 . 2 . . . . 122 GLY HA3 . 16696 1 135 . 1 1 24 24 GLY CA C 13 45.105 0.100 . 1 . . . . 122 GLY CA . 16696 1 136 . 1 1 24 24 GLY N N 15 108.786 0.100 . 1 . . . . 122 GLY N . 16696 1 137 . 1 1 25 25 LYS H H 1 8.169 0.020 . 1 . . . . 123 LYS H . 16696 1 138 . 1 1 25 25 LYS HA H 1 4.368 0.020 . 1 . . . . 123 LYS HA . 16696 1 139 . 1 1 25 25 LYS HB2 H 1 1.841 0.020 . 2 . . . . 123 LYS HB2 . 16696 1 140 . 1 1 25 25 LYS HB3 H 1 1.841 0.020 . 2 . . . . 123 LYS HB3 . 16696 1 141 . 1 1 25 25 LYS CA C 13 56.429 0.100 . 1 . . . . 123 LYS CA . 16696 1 142 . 1 1 25 25 LYS CB C 13 33.015 0.100 . 1 . . . . 123 LYS CB . 16696 1 143 . 1 1 25 25 LYS N N 15 120.941 0.100 . 1 . . . . 123 LYS N . 16696 1 144 . 1 1 26 26 VAL H H 1 8.106 0.020 . 1 . . . . 124 VAL H . 16696 1 145 . 1 1 26 26 VAL HA H 1 4.118 0.020 . 1 . . . . 124 VAL HA . 16696 1 146 . 1 1 26 26 VAL HB H 1 2.075 0.020 . 1 . . . . 124 VAL HB . 16696 1 147 . 1 1 26 26 VAL CA C 13 62.102 0.100 . 1 . . . . 124 VAL CA . 16696 1 148 . 1 1 26 26 VAL CB C 13 32.668 0.100 . 1 . . . . 124 VAL CB . 16696 1 149 . 1 1 26 26 VAL N N 15 121.670 0.100 . 1 . . . . 124 VAL N . 16696 1 150 . 1 1 27 27 ALA H H 1 8.301 0.020 . 1 . . . . 125 ALA H . 16696 1 151 . 1 1 27 27 ALA HA H 1 4.338 0.020 . 1 . . . . 125 ALA HA . 16696 1 152 . 1 1 27 27 ALA HB1 H 1 1.393 0.020 . 1 . . . . 125 ALA HB . 16696 1 153 . 1 1 27 27 ALA HB2 H 1 1.393 0.020 . 1 . . . . 125 ALA HB . 16696 1 154 . 1 1 27 27 ALA HB3 H 1 1.393 0.020 . 1 . . . . 125 ALA HB . 16696 1 155 . 1 1 27 27 ALA CA C 13 52.435 0.100 . 1 . . . . 125 ALA CA . 16696 1 156 . 1 1 27 27 ALA CB C 13 19.151 0.100 . 1 . . . . 125 ALA CB . 16696 1 157 . 1 1 27 27 ALA N N 15 128.244 0.100 . 1 . . . . 125 ALA N . 16696 1 158 . 1 1 28 28 ARG H H 1 8.206 0.020 . 1 . . . . 126 ARG H . 16696 1 159 . 1 1 28 28 ARG HA H 1 4.338 0.020 . 1 . . . . 126 ARG HA . 16696 1 160 . 1 1 28 28 ARG HB2 H 1 1.858 0.020 . 2 . . . . 126 ARG HB2 . 16696 1 161 . 1 1 28 28 ARG HB3 H 1 1.858 0.020 . 2 . . . . 126 ARG HB3 . 16696 1 162 . 1 1 28 28 ARG CA C 13 56.001 0.100 . 1 . . . . 126 ARG CA . 16696 1 163 . 1 1 28 28 ARG CB C 13 30.749 0.100 . 1 . . . . 126 ARG CB . 16696 1 164 . 1 1 28 28 ARG N N 15 120.579 0.100 . 1 . . . . 126 ARG N . 16696 1 165 . 1 1 29 29 LEU H H 1 8.205 0.020 . 1 . . . . 127 LEU H . 16696 1 166 . 1 1 29 29 LEU HA H 1 4.388 0.020 . 1 . . . . 127 LEU HA . 16696 1 167 . 1 1 29 29 LEU HB2 H 1 1.616 0.020 . 2 . . . . 127 LEU HB2 . 16696 1 168 . 1 1 29 29 LEU HB3 H 1 1.616 0.020 . 2 . . . . 127 LEU HB3 . 16696 1 169 . 1 1 29 29 LEU CA C 13 54.915 0.100 . 1 . . . . 127 LEU CA . 16696 1 170 . 1 1 29 29 LEU CB C 13 42.342 0.100 . 1 . . . . 127 LEU CB . 16696 1 171 . 1 1 29 29 LEU N N 15 123.692 0.100 . 1 . . . . 127 LEU N . 16696 1 172 . 1 1 30 30 GLN H H 1 8.280 0.020 . 1 . . . . 128 GLN H . 16696 1 173 . 1 1 30 30 GLN HA H 1 4.674 0.020 . 1 . . . . 128 GLN HA . 16696 1 174 . 1 1 30 30 GLN CA C 13 53.393 0.100 . 1 . . . . 128 GLN CA . 16696 1 175 . 1 1 30 30 GLN N N 15 122.609 0.100 . 1 . . . . 128 GLN N . 16696 1 176 . 1 1 33 33 PRO HA H 1 4.526 0.020 . 1 . . . . 131 PRO HA . 16696 1 177 . 1 1 33 33 PRO HB2 H 1 2.336 0.020 . 2 . . . . 131 PRO HB2 . 16696 1 178 . 1 1 33 33 PRO HB3 H 1 1.963 0.020 . 2 . . . . 131 PRO HB3 . 16696 1 179 . 1 1 33 33 PRO CA C 13 62.970 0.100 . 1 . . . . 131 PRO CA . 16696 1 180 . 1 1 33 33 PRO CB C 13 31.857 0.100 . 1 . . . . 131 PRO CB . 16696 1 181 . 1 1 34 34 THR H H 1 8.123 0.020 . 1 . . . . 132 THR H . 16696 1 182 . 1 1 34 34 THR HA H 1 4.317 0.020 . 1 . . . . 132 THR HA . 16696 1 183 . 1 1 34 34 THR HB H 1 4.215 0.020 . 1 . . . . 132 THR HB . 16696 1 184 . 1 1 34 34 THR CA C 13 61.833 0.100 . 1 . . . . 132 THR CA . 16696 1 185 . 1 1 34 34 THR CB C 13 69.908 0.100 . 1 . . . . 132 THR CB . 16696 1 186 . 1 1 34 34 THR N N 15 114.534 0.100 . 1 . . . . 132 THR N . 16696 1 187 . 1 1 35 35 LYS H H 1 8.235 0.020 . 1 . . . . 133 LYS H . 16696 1 188 . 1 1 35 35 LYS HA H 1 4.353 0.020 . 1 . . . . 133 LYS HA . 16696 1 189 . 1 1 35 35 LYS HB2 H 1 1.859 0.020 . 2 . . . . 133 LYS HB2 . 16696 1 190 . 1 1 35 35 LYS HB3 H 1 1.762 0.020 . 2 . . . . 133 LYS HB3 . 16696 1 191 . 1 1 35 35 LYS CA C 13 56.136 0.100 . 1 . . . . 133 LYS CA . 16696 1 192 . 1 1 35 35 LYS CB C 13 33.083 0.100 . 1 . . . . 133 LYS CB . 16696 1 193 . 1 1 35 35 LYS N N 15 123.710 0.100 . 1 . . . . 133 LYS N . 16696 1 194 . 1 1 36 36 ALA H H 1 8.243 0.020 . 1 . . . . 134 ALA H . 16696 1 195 . 1 1 36 36 ALA HA H 1 4.330 0.020 . 1 . . . . 134 ALA HA . 16696 1 196 . 1 1 36 36 ALA HB1 H 1 1.389 0.020 . 1 . . . . 134 ALA HB . 16696 1 197 . 1 1 36 36 ALA HB2 H 1 1.389 0.020 . 1 . . . . 134 ALA HB . 16696 1 198 . 1 1 36 36 ALA HB3 H 1 1.389 0.020 . 1 . . . . 134 ALA HB . 16696 1 199 . 1 1 36 36 ALA CA C 13 52.309 0.100 . 1 . . . . 134 ALA CA . 16696 1 200 . 1 1 36 36 ALA CB C 13 19.151 0.100 . 1 . . . . 134 ALA CB . 16696 1 201 . 1 1 36 36 ALA N N 15 125.652 0.100 . 1 . . . . 134 ALA N . 16696 1 202 . 1 1 37 37 GLN H H 1 8.280 0.020 . 1 . . . . 135 GLN H . 16696 1 203 . 1 1 37 37 GLN HA H 1 4.662 0.020 . 1 . . . . 135 GLN HA . 16696 1 204 . 1 1 37 37 GLN HB2 H 1 1.960 0.020 . 2 . . . . 135 GLN HB2 . 16696 1 205 . 1 1 37 37 GLN HB3 H 1 2.118 0.020 . 2 . . . . 135 GLN HB3 . 16696 1 206 . 1 1 37 37 GLN CA C 13 53.487 0.100 . 1 . . . . 135 GLN CA . 16696 1 207 . 1 1 37 37 GLN N N 15 120.908 0.100 . 1 . . . . 135 GLN N . 16696 1 208 . 1 1 38 38 PRO HA H 1 4.441 0.020 . 1 . . . . 136 PRO HA . 16696 1 209 . 1 1 38 38 PRO HB2 H 1 1.947 0.020 . 2 . . . . 136 PRO HB2 . 16696 1 210 . 1 1 38 38 PRO HB3 H 1 2.321 0.020 . 2 . . . . 136 PRO HB3 . 16696 1 211 . 1 1 38 38 PRO CA C 13 63.030 0.100 . 1 . . . . 136 PRO CA . 16696 1 212 . 1 1 38 38 PRO CB C 13 32.028 0.100 . 1 . . . . 136 PRO CB . 16696 1 213 . 1 1 39 39 ALA H H 1 8.352 0.020 . 1 . . . . 137 ALA H . 16696 1 214 . 1 1 39 39 ALA HA H 1 4.331 0.020 . 1 . . . . 137 ALA HA . 16696 1 215 . 1 1 39 39 ALA HB1 H 1 1.428 0.020 . 1 . . . . 137 ALA HB . 16696 1 216 . 1 1 39 39 ALA HB2 H 1 1.428 0.020 . 1 . . . . 137 ALA HB . 16696 1 217 . 1 1 39 39 ALA HB3 H 1 1.428 0.020 . 1 . . . . 137 ALA HB . 16696 1 218 . 1 1 39 39 ALA CA C 13 52.518 0.100 . 1 . . . . 137 ALA CA . 16696 1 219 . 1 1 39 39 ALA CB C 13 19.075 0.100 . 1 . . . . 137 ALA CB . 16696 1 220 . 1 1 39 39 ALA N N 15 124.911 0.100 . 1 . . . . 137 ALA N . 16696 1 221 . 1 1 40 40 ARG H H 1 7.827 0.020 . 1 . . . . 138 ARG H . 16696 1 222 . 1 1 40 40 ARG HA H 1 4.195 0.020 . 1 . . . . 138 ARG HA . 16696 1 223 . 1 1 40 40 ARG HB2 H 1 1.666 0.020 . 2 . . . . 138 ARG HB2 . 16696 1 224 . 1 1 40 40 ARG HB3 H 1 1.797 0.020 . 2 . . . . 138 ARG HB3 . 16696 1 225 . 1 1 40 40 ARG CA C 13 57.312 0.100 . 1 . . . . 138 ARG CA . 16696 1 226 . 1 1 40 40 ARG N N 15 125.257 0.100 . 1 . . . . 138 ARG N . 16696 1 stop_ save_