################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30376 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30376 1 2 '2D 1H-1H NOESY' . . . 30376 1 3 '2D 1H-15N HSQC' . . . 30376 1 4 '2D 1H-13C HSQC' . . . 30376 1 5 '2D 1H-1H TOCSY' . . . 30376 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.Ambiguity_set_ID _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 ASP HA H 1 4.388 0.001 . . . . . . A 1 ASP HA . 30376 1 2 . 1 1 1 1 ASP HB2 H 1 2.828 0.002 . . . . . . A 1 ASP HB2 . 30376 1 3 . 1 1 1 1 ASP HB3 H 1 2.955 0.004 . . . . . . A 1 ASP HB3 . 30376 1 4 . 1 1 1 1 ASP CA C 13 52.948 0.000 . . . . . . A 1 ASP CA . 30376 1 5 . 1 1 1 1 ASP CB C 13 39.137 0.004 . . . . . . A 1 ASP CB . 30376 1 6 . 1 1 2 2 CYS H H 1 8.677 0.001 . . . . . . A 2 CYS H . 30376 1 7 . 1 1 2 2 CYS HA H 1 4.910 0.004 . . . . . . A 2 CYS HA . 30376 1 8 . 1 1 2 2 CYS HB2 H 1 3.103 0.005 . . . . . . A 2 CYS HB2 . 30376 1 9 . 1 1 2 2 CYS HB3 H 1 3.250 0.006 . . . . . . A 2 CYS HB3 . 30376 1 10 . 1 1 2 2 CYS CA C 13 54.558 0.000 . . . . . . A 2 CYS CA . 30376 1 11 . 1 1 2 2 CYS CB C 13 43.211 0.033 . . . . . . A 2 CYS CB . 30376 1 12 . 1 1 3 3 LEU H H 1 8.454 0.002 . . . . . . A 3 LEU H . 30376 1 13 . 1 1 3 3 LEU HA H 1 4.309 0.004 . . . . . . A 3 LEU HA . 30376 1 14 . 1 1 3 3 LEU HB2 H 1 1.334 0.006 . . . . . . A 3 LEU HB2 . 30376 1 15 . 1 1 3 3 LEU HB3 H 1 1.798 0.006 . . . . . . A 3 LEU HB3 . 30376 1 16 . 1 1 3 3 LEU HG H 1 1.550 0.007 . . . . . . A 3 LEU HG . 30376 1 17 . 1 1 3 3 LEU HD11 H 1 0.946 0.003 . . . . . . A 3 LEU HD11 . 30376 1 18 . 1 1 3 3 LEU HD12 H 1 0.946 0.003 . . . . . . A 3 LEU HD12 . 30376 1 19 . 1 1 3 3 LEU HD13 H 1 0.946 0.003 . . . . . . A 3 LEU HD13 . 30376 1 20 . 1 1 3 3 LEU HD21 H 1 0.818 0.002 . . . . . . A 3 LEU HD21 . 30376 1 21 . 1 1 3 3 LEU HD22 H 1 0.818 0.002 . . . . . . A 3 LEU HD22 . 30376 1 22 . 1 1 3 3 LEU HD23 H 1 0.818 0.002 . . . . . . A 3 LEU HD23 . 30376 1 23 . 1 1 3 3 LEU CA C 13 54.410 0.000 . . . . . . A 3 LEU CA . 30376 1 24 . 1 1 3 3 LEU CB C 13 44.080 0.012 . . . . . . A 3 LEU CB . 30376 1 25 . 1 1 3 3 LEU CG C 13 26.106 0.000 . . . . . . A 3 LEU CG . 30376 1 26 . 1 1 3 3 LEU CD1 C 13 26.179 0.000 . . . . . . A 3 LEU CD1 . 30376 1 27 . 1 1 3 3 LEU CD2 C 13 24.622 0.000 . . . . . . A 3 LEU CD2 . 30376 1 28 . 1 1 3 3 LEU N N 15 121.287 0.000 . . . . . . A 3 LEU N . 30376 1 29 . 1 1 4 4 GLY H H 1 7.913 0.003 . . . . . . A 4 GLY H . 30376 1 30 . 1 1 4 4 GLY HA2 H 1 3.595 0.005 . . . . . . A 4 GLY HA2 . 30376 1 31 . 1 1 4 4 GLY HA3 H 1 3.421 0.005 . . . . . . A 4 GLY HA3 . 30376 1 32 . 1 1 4 4 GLY CA C 13 42.310 0.005 . . . . . . A 4 GLY CA . 30376 1 33 . 1 1 4 4 GLY N N 15 109.127 0.000 . . . . . . A 4 GLY N . 30376 1 34 . 1 1 5 5 TRP H H 1 7.705 0.001 . . . . . . A 5 TRP H . 30376 1 35 . 1 1 5 5 TRP HA H 1 3.812 0.003 . . . . . . A 5 TRP HA . 30376 1 36 . 1 1 5 5 TRP HB2 H 1 2.932 0.002 . . . . . . A 5 TRP HB2 . 30376 1 37 . 1 1 5 5 TRP HB3 H 1 3.069 0.003 . . . . . . A 5 TRP HB3 . 30376 1 38 . 1 1 5 5 TRP HD1 H 1 7.217 0.002 . . . . . . A 5 TRP HD1 . 30376 1 39 . 1 1 5 5 TRP HE1 H 1 10.220 0.001 . . . . . . A 5 TRP HE1 . 30376 1 40 . 1 1 5 5 TRP HE3 H 1 7.384 0.002 . . . . . . A 5 TRP HE3 . 30376 1 41 . 1 1 5 5 TRP HZ2 H 1 7.090 0.006 . . . . . . A 5 TRP HZ2 . 30376 1 42 . 1 1 5 5 TRP HZ3 H 1 6.401 0.002 . . . . . . A 5 TRP HZ3 . 30376 1 43 . 1 1 5 5 TRP HH2 H 1 6.812 0.000 . . . . . . A 5 TRP HH2 . 30376 1 44 . 1 1 5 5 TRP CA C 13 59.414 0.000 . . . . . . A 5 TRP CA . 30376 1 45 . 1 1 5 5 TRP CB C 13 29.893 0.003 . . . . . . A 5 TRP CB . 30376 1 46 . 1 1 5 5 TRP N N 15 118.078 0.000 . . . . . . A 5 TRP N . 30376 1 47 . 1 1 6 6 PHE H H 1 9.041 0.001 . . . . . . A 6 PHE H . 30376 1 48 . 1 1 6 6 PHE HA H 1 3.585 0.005 . . . . . . A 6 PHE HA . 30376 1 49 . 1 1 6 6 PHE HB2 H 1 2.364 0.002 . . . . . . A 6 PHE HB2 . 30376 1 50 . 1 1 6 6 PHE HB3 H 1 2.745 0.006 . . . . . . A 6 PHE HB3 . 30376 1 51 . 1 1 6 6 PHE HD1 H 1 5.836 0.001 . . . . . . A 6 PHE HD1 . 30376 1 52 . 1 1 6 6 PHE HD2 H 1 5.836 0.001 . . . . . . A 6 PHE HD2 . 30376 1 53 . 1 1 6 6 PHE HE1 H 1 6.772 0.001 . . . . . . A 6 PHE HE1 . 30376 1 54 . 1 1 6 6 PHE HE2 H 1 6.772 0.001 . . . . . . A 6 PHE HE2 . 30376 1 55 . 1 1 6 6 PHE HZ H 1 6.515 0.003 . . . . . . A 6 PHE HZ . 30376 1 56 . 1 1 6 6 PHE CA C 13 59.938 0.000 . . . . . . A 6 PHE CA . 30376 1 57 . 1 1 6 6 PHE CB C 13 36.602 0.002 . . . . . . A 6 PHE CB . 30376 1 58 . 1 1 6 6 PHE N N 15 119.093 0.000 . . . . . . A 6 PHE N . 30376 1 59 . 1 1 7 7 LYS H H 1 7.878 0.001 . . . . . . A 7 LYS H . 30376 1 60 . 1 1 7 7 LYS HA H 1 4.389 0.002 . . . . . . A 7 LYS HA . 30376 1 61 . 1 1 7 7 LYS HB2 H 1 1.750 0.004 . . . . . . A 7 LYS HB2 . 30376 1 62 . 1 1 7 7 LYS HB3 H 1 2.009 0.005 . . . . . . A 7 LYS HB3 . 30376 1 63 . 1 1 7 7 LYS HG2 H 1 1.222 0.005 . . . . . . A 7 LYS HG2 . 30376 1 64 . 1 1 7 7 LYS HG3 H 1 1.459 0.002 . . . . . . A 7 LYS HG3 . 30376 1 65 . 1 1 7 7 LYS HD2 H 1 1.636 0.001 . . . . . . A 7 LYS HD2 . 30376 1 66 . 1 1 7 7 LYS HD3 H 1 1.690 0.010 . . . . . . A 7 LYS HD3 . 30376 1 67 . 1 1 7 7 LYS HE2 H 1 2.982 0.006 . . . . . . A 7 LYS HE2 . 30376 1 68 . 1 1 7 7 LYS HE3 H 1 2.982 0.006 . . . . . . A 7 LYS HE3 . 30376 1 69 . 1 1 7 7 LYS HZ1 H 1 7.540 0.000 . . . . . . A 7 LYS HZ1 . 30376 1 70 . 1 1 7 7 LYS HZ2 H 1 7.540 0.000 . . . . . . A 7 LYS HZ2 . 30376 1 71 . 1 1 7 7 LYS HZ3 H 1 7.540 0.000 . . . . . . A 7 LYS HZ3 . 30376 1 72 . 1 1 7 7 LYS CA C 13 54.517 0.000 . . . . . . A 7 LYS CA . 30376 1 73 . 1 1 7 7 LYS CB C 13 32.550 0.006 . . . . . . A 7 LYS CB . 30376 1 74 . 1 1 7 7 LYS CG C 13 24.469 0.033 . . . . . . A 7 LYS CG . 30376 1 75 . 1 1 7 7 LYS CD C 13 28.991 0.000 . . . . . . A 7 LYS CD . 30376 1 76 . 1 1 7 7 LYS N N 15 120.149 0.000 . . . . . . A 7 LYS N . 30376 1 77 . 1 1 8 8 SER H H 1 8.482 0.006 . . . . . . A 8 SER H . 30376 1 78 . 1 1 8 8 SER HA H 1 4.904 0.007 . . . . . . A 8 SER HA . 30376 1 79 . 1 1 8 8 SER HB2 H 1 3.923 0.001 . . . . . . A 8 SER HB2 . 30376 1 80 . 1 1 8 8 SER HB3 H 1 3.967 0.002 . . . . . . A 8 SER HB3 . 30376 1 81 . 1 1 8 8 SER CA C 13 59.417 0.000 . . . . . . A 8 SER CA . 30376 1 82 . 1 1 8 8 SER CB C 13 63.511 0.001 . . . . . . A 8 SER CB . 30376 1 83 . 1 1 8 8 SER N N 15 117.056 0.000 . . . . . . A 8 SER N . 30376 1 84 . 1 1 9 9 CYS H H 1 8.210 0.001 . . . . . . A 9 CYS H . 30376 1 85 . 1 1 9 9 CYS HA H 1 4.854 0.007 . . . . . . A 9 CYS HA . 30376 1 86 . 1 1 9 9 CYS HB2 H 1 3.005 0.001 . . . . . . A 9 CYS HB2 . 30376 1 87 . 1 1 9 9 CYS HB3 H 1 3.060 0.006 . . . . . . A 9 CYS HB3 . 30376 1 88 . 1 1 9 9 CYS CA C 13 54.915 0.000 . . . . . . A 9 CYS CA . 30376 1 89 . 1 1 9 9 CYS CB C 13 46.522 0.008 . . . . . . A 9 CYS CB . 30376 1 90 . 1 1 9 9 CYS N N 15 120.329 0.000 . . . . . . A 9 CYS N . 30376 1 91 . 1 1 10 10 ASP H H 1 8.960 0.002 . . . . . . A 10 ASP H . 30376 1 92 . 1 1 10 10 ASP HA H 1 5.055 0.004 . . . . . . A 10 ASP HA . 30376 1 93 . 1 1 10 10 ASP HB2 H 1 2.580 0.001 . . . . . . A 10 ASP HB2 . 30376 1 94 . 1 1 10 10 ASP HB3 H 1 2.909 0.002 . . . . . . A 10 ASP HB3 . 30376 1 95 . 1 1 10 10 ASP CA C 13 49.134 0.000 . . . . . . A 10 ASP CA . 30376 1 96 . 1 1 10 10 ASP CB C 13 42.581 0.000 . . . . . . A 10 ASP CB . 30376 1 97 . 1 1 10 10 ASP N N 15 120.572 0.000 . . . . . . A 10 ASP N . 30376 1 98 . 1 1 11 11 PRO HA H 1 3.877 0.003 . . . . . . A 11 PRO HA . 30376 1 99 . 1 1 11 11 PRO HB2 H 1 1.911 0.005 . . . . . . A 11 PRO HB2 . 30376 1 100 . 1 1 11 11 PRO HB3 H 1 2.147 0.003 . . . . . . A 11 PRO HB3 . 30376 1 101 . 1 1 11 11 PRO HG2 H 1 1.801 0.003 . . . . . . A 11 PRO HG2 . 30376 1 102 . 1 1 11 11 PRO HG3 H 1 2.019 0.008 . . . . . . A 11 PRO HG3 . 30376 1 103 . 1 1 11 11 PRO HD2 H 1 3.840 0.003 . . . . . . A 11 PRO HD2 . 30376 1 104 . 1 1 11 11 PRO HD3 H 1 3.910 0.005 . . . . . . A 11 PRO HD3 . 30376 1 105 . 1 1 11 11 PRO CA C 13 64.511 0.000 . . . . . . A 11 PRO CA . 30376 1 106 . 1 1 11 11 PRO CB C 13 32.194 0.002 . . . . . . A 11 PRO CB . 30376 1 107 . 1 1 11 11 PRO CG C 13 27.623 0.006 . . . . . . A 11 PRO CG . 30376 1 108 . 1 1 11 11 PRO CD C 13 50.718 0.006 . . . . . . A 11 PRO CD . 30376 1 109 . 1 1 12 12 LYS H H 1 7.987 0.006 . . . . . . A 12 LYS H . 30376 1 110 . 1 1 12 12 LYS HA H 1 4.197 0.003 . . . . . . A 12 LYS HA . 30376 1 111 . 1 1 12 12 LYS HB2 H 1 1.775 0.005 . . . . . . A 12 LYS HB2 . 30376 1 112 . 1 1 12 12 LYS HB3 H 1 1.841 0.005 . . . . . . A 12 LYS HB3 . 30376 1 113 . 1 1 12 12 LYS HG2 H 1 1.583 0.001 . . . . . . A 12 LYS HG2 . 30376 1 114 . 1 1 12 12 LYS HG3 H 1 1.678 0.007 . . . . . . A 12 LYS HG3 . 30376 1 115 . 1 1 12 12 LYS HD2 H 1 1.415 0.003 . . . . . . A 12 LYS HD2 . 30376 1 116 . 1 1 12 12 LYS HD3 H 1 1.415 0.003 . . . . . . A 12 LYS HD3 . 30376 1 117 . 1 1 12 12 LYS HE2 H 1 2.892 0.000 . . . . . . A 12 LYS HE2 . 30376 1 118 . 1 1 12 12 LYS HE3 H 1 2.892 0.000 . . . . . . A 12 LYS HE3 . 30376 1 119 . 1 1 12 12 LYS HZ1 H 1 7.497 0.002 . . . . . . A 12 LYS HZ1 . 30376 1 120 . 1 1 12 12 LYS HZ2 H 1 7.497 0.002 . . . . . . A 12 LYS HZ2 . 30376 1 121 . 1 1 12 12 LYS HZ3 H 1 7.497 0.002 . . . . . . A 12 LYS HZ3 . 30376 1 122 . 1 1 12 12 LYS CA C 13 56.745 0.000 . . . . . . A 12 LYS CA . 30376 1 123 . 1 1 12 12 LYS CB C 13 32.379 0.057 . . . . . . A 12 LYS CB . 30376 1 124 . 1 1 12 12 LYS CG C 13 25.214 0.000 . . . . . . A 12 LYS CG . 30376 1 125 . 1 1 12 12 LYS CD C 13 28.046 0.000 . . . . . . A 12 LYS CD . 30376 1 126 . 1 1 12 12 LYS CE C 13 41.887 0.000 . . . . . . A 12 LYS CE . 30376 1 127 . 1 1 12 12 LYS N N 15 123.559 0.000 . . . . . . A 12 LYS N . 30376 1 128 . 1 1 13 13 ASN H H 1 7.558 0.002 . . . . . . A 13 ASN H . 30376 1 129 . 1 1 13 13 ASN HA H 1 4.692 0.004 . . . . . . A 13 ASN HA . 30376 1 130 . 1 1 13 13 ASN HB2 H 1 2.512 0.004 . . . . . . A 13 ASN HB2 . 30376 1 131 . 1 1 13 13 ASN HB3 H 1 2.628 0.003 . . . . . . A 13 ASN HB3 . 30376 1 132 . 1 1 13 13 ASN HD21 H 1 6.665 0.003 . . . . . . A 13 ASN HD21 . 30376 1 133 . 1 1 13 13 ASN HD22 H 1 6.402 0.002 . . . . . . A 13 ASN HD22 . 30376 1 134 . 1 1 13 13 ASN CA C 13 52.339 0.000 . . . . . . A 13 ASN CA . 30376 1 135 . 1 1 13 13 ASN CB C 13 38.173 0.045 . . . . . . A 13 ASN CB . 30376 1 136 . 1 1 13 13 ASN N N 15 112.670 0.000 . . . . . . A 13 ASN N . 30376 1 137 . 1 1 14 14 ASP H H 1 8.607 0.001 . . . . . . A 14 ASP H . 30376 1 138 . 1 1 14 14 ASP HA H 1 4.231 0.002 . . . . . . A 14 ASP HA . 30376 1 139 . 1 1 14 14 ASP HB2 H 1 2.614 0.005 . . . . . . A 14 ASP HB2 . 30376 1 140 . 1 1 14 14 ASP HB3 H 1 3.097 0.013 . . . . . . A 14 ASP HB3 . 30376 1 141 . 1 1 14 14 ASP CA C 13 55.184 0.000 . . . . . . A 14 ASP CA . 30376 1 142 . 1 1 14 14 ASP CB C 13 40.343 0.009 . . . . . . A 14 ASP CB . 30376 1 143 . 1 1 14 14 ASP N N 15 122.674 0.000 . . . . . . A 14 ASP N . 30376 1 144 . 1 1 15 15 LYS H H 1 8.091 0.001 . . . . . . A 15 LYS H . 30376 1 145 . 1 1 15 15 LYS HA H 1 4.653 0.004 . . . . . . A 15 LYS HA . 30376 1 146 . 1 1 15 15 LYS HB2 H 1 1.615 0.002 . . . . . . A 15 LYS HB2 . 30376 1 147 . 1 1 15 15 LYS HB3 H 1 2.347 0.001 . . . . . . A 15 LYS HB3 . 30376 1 148 . 1 1 15 15 LYS HG2 H 1 1.381 0.003 . . . . . . A 15 LYS HG2 . 30376 1 149 . 1 1 15 15 LYS HG3 H 1 1.381 0.003 . . . . . . A 15 LYS HG3 . 30376 1 150 . 1 1 15 15 LYS HD2 H 1 1.482 0.001 . . . . . . A 15 LYS HD2 . 30376 1 151 . 1 1 15 15 LYS HD3 H 1 1.482 0.001 . . . . . . A 15 LYS HD3 . 30376 1 152 . 1 1 15 15 LYS HZ1 H 1 7.491 0.000 . . . . . . A 15 LYS HZ1 . 30376 1 153 . 1 1 15 15 LYS HZ2 H 1 7.491 0.000 . . . . . . A 15 LYS HZ2 . 30376 1 154 . 1 1 15 15 LYS HZ3 H 1 7.491 0.000 . . . . . . A 15 LYS HZ3 . 30376 1 155 . 1 1 15 15 LYS CA C 13 54.614 0.000 . . . . . . A 15 LYS CA . 30376 1 156 . 1 1 15 15 LYS CB C 13 31.460 0.012 . . . . . . A 15 LYS CB . 30376 1 157 . 1 1 15 15 LYS CG C 13 24.525 0.000 . . . . . . A 15 LYS CG . 30376 1 158 . 1 1 15 15 LYS CD C 13 30.951 0.000 . . . . . . A 15 LYS CD . 30376 1 159 . 1 1 16 16 CYS H H 1 8.916 0.004 . . . . . . A 16 CYS H . 30376 1 160 . 1 1 16 16 CYS HA H 1 5.080 0.002 . . . . . . A 16 CYS HA . 30376 1 161 . 1 1 16 16 CYS HB2 H 1 2.890 0.001 . . . . . . A 16 CYS HB2 . 30376 1 162 . 1 1 16 16 CYS HB3 H 1 2.890 0.001 . . . . . . A 16 CYS HB3 . 30376 1 163 . 1 1 16 16 CYS CA C 13 56.628 0.000 . . . . . . A 16 CYS CA . 30376 1 164 . 1 1 16 16 CYS CB C 13 38.876 0.000 . . . . . . A 16 CYS CB . 30376 1 165 . 1 1 16 16 CYS N N 15 120.738 0.000 . . . . . . A 16 CYS N . 30376 1 166 . 1 1 17 17 CYS H H 1 9.265 0.001 . . . . . . A 17 CYS H . 30376 1 167 . 1 1 17 17 CYS HA H 1 4.479 0.003 . . . . . . A 17 CYS HA . 30376 1 168 . 1 1 17 17 CYS HB2 H 1 2.463 0.002 . . . . . . A 17 CYS HB2 . 30376 1 169 . 1 1 17 17 CYS HB3 H 1 3.462 0.005 . . . . . . A 17 CYS HB3 . 30376 1 170 . 1 1 17 17 CYS CA C 13 54.363 0.000 . . . . . . A 17 CYS CA . 30376 1 171 . 1 1 17 17 CYS CB C 13 41.822 0.017 . . . . . . A 17 CYS CB . 30376 1 172 . 1 1 17 17 CYS N N 15 121.246 0.000 . . . . . . A 17 CYS N . 30376 1 173 . 1 1 18 18 LYS H H 1 8.279 0.002 . . . . . . A 18 LYS H . 30376 1 174 . 1 1 18 18 LYS HA H 1 4.111 0.001 . . . . . . A 18 LYS HA . 30376 1 175 . 1 1 18 18 LYS HB2 H 1 1.703 0.003 . . . . . . A 18 LYS HB2 . 30376 1 176 . 1 1 18 18 LYS HB3 H 1 1.841 0.003 . . . . . . A 18 LYS HB3 . 30376 1 177 . 1 1 18 18 LYS HG3 H 1 1.165 0.000 . . . . . . A 18 LYS HG3 . 30376 1 178 . 1 1 18 18 LYS HD2 H 1 1.450 0.004 . . . . . . A 18 LYS HD2 . 30376 1 179 . 1 1 18 18 LYS HD3 H 1 1.450 0.004 . . . . . . A 18 LYS HD3 . 30376 1 180 . 1 1 18 18 LYS HE2 H 1 3.102 0.006 . . . . . . A 18 LYS HE2 . 30376 1 181 . 1 1 18 18 LYS HE3 H 1 3.102 0.006 . . . . . . A 18 LYS HE3 . 30376 1 182 . 1 1 18 18 LYS HZ1 H 1 7.167 0.002 . . . . . . A 18 LYS HZ1 . 30376 1 183 . 1 1 18 18 LYS HZ2 H 1 7.167 0.002 . . . . . . A 18 LYS HZ2 . 30376 1 184 . 1 1 18 18 LYS HZ3 H 1 7.167 0.002 . . . . . . A 18 LYS HZ3 . 30376 1 185 . 1 1 18 18 LYS CA C 13 58.620 0.000 . . . . . . A 18 LYS CA . 30376 1 186 . 1 1 18 18 LYS CB C 13 32.325 0.020 . . . . . . A 18 LYS CB . 30376 1 187 . 1 1 18 18 LYS CD C 13 26.948 0.000 . . . . . . A 18 LYS CD . 30376 1 188 . 1 1 18 18 LYS N N 15 119.963 0.000 . . . . . . A 18 LYS N . 30376 1 189 . 1 1 19 19 ASN H H 1 8.650 0.003 . . . . . . A 19 ASN H . 30376 1 190 . 1 1 19 19 ASN HA H 1 4.089 0.014 . . . . . . A 19 ASN HA . 30376 1 191 . 1 1 19 19 ASN HB2 H 1 2.612 0.007 . . . . . . A 19 ASN HB2 . 30376 1 192 . 1 1 19 19 ASN HB3 H 1 3.259 0.002 . . . . . . A 19 ASN HB3 . 30376 1 193 . 1 1 19 19 ASN HD21 H 1 7.443 0.000 . . . . . . A 19 ASN HD21 . 30376 1 194 . 1 1 19 19 ASN HD22 H 1 6.906 0.000 . . . . . . A 19 ASN HD22 . 30376 1 195 . 1 1 19 19 ASN CA C 13 57.813 0.000 . . . . . . A 19 ASN CA . 30376 1 196 . 1 1 19 19 ASN CB C 13 37.059 0.018 . . . . . . A 19 ASN CB . 30376 1 197 . 1 1 19 19 ASN N N 15 115.270 0.000 . . . . . . A 19 ASN N . 30376 1 198 . 1 1 20 20 TYR H H 1 8.539 0.003 . . . . . . A 20 TYR H . 30376 1 199 . 1 1 20 20 TYR HA H 1 5.130 0.003 . . . . . . A 20 TYR HA . 30376 1 200 . 1 1 20 20 TYR HB2 H 1 2.503 0.005 . . . . . . A 20 TYR HB2 . 30376 1 201 . 1 1 20 20 TYR HB3 H 1 3.317 0.005 . . . . . . A 20 TYR HB3 . 30376 1 202 . 1 1 20 20 TYR HD1 H 1 6.669 0.003 . . . . . . A 20 TYR HD1 . 30376 1 203 . 1 1 20 20 TYR HD2 H 1 6.669 0.003 . . . . . . A 20 TYR HD2 . 30376 1 204 . 1 1 20 20 TYR HE1 H 1 6.405 0.000 . . . . . . A 20 TYR HE1 . 30376 1 205 . 1 1 20 20 TYR HE2 H 1 6.405 0.000 . . . . . . A 20 TYR HE2 . 30376 1 206 . 1 1 20 20 TYR CB C 13 40.984 0.013 . . . . . . A 20 TYR CB . 30376 1 207 . 1 1 20 20 TYR N N 15 117.112 0.000 . . . . . . A 20 TYR N . 30376 1 208 . 1 1 21 21 THR H H 1 8.974 0.002 . . . . . . A 21 THR H . 30376 1 209 . 1 1 21 21 THR HA H 1 4.604 0.002 . . . . . . A 21 THR HA . 30376 1 210 . 1 1 21 21 THR HB H 1 3.908 0.003 . . . . . . A 21 THR HB . 30376 1 211 . 1 1 21 21 THR HG21 H 1 1.111 0.002 . . . . . . A 21 THR HG21 . 30376 1 212 . 1 1 21 21 THR HG22 H 1 1.111 0.002 . . . . . . A 21 THR HG22 . 30376 1 213 . 1 1 21 21 THR HG23 H 1 1.111 0.002 . . . . . . A 21 THR HG23 . 30376 1 214 . 1 1 21 21 THR CA C 13 60.674 0.000 . . . . . . A 21 THR CA . 30376 1 215 . 1 1 21 21 THR CB C 13 71.825 0.000 . . . . . . A 21 THR CB . 30376 1 216 . 1 1 21 21 THR CG2 C 13 20.794 0.000 . . . . . . A 21 THR CG2 . 30376 1 217 . 1 1 21 21 THR N N 15 114.244 0.000 . . . . . . A 21 THR N . 30376 1 218 . 1 1 22 22 CYS H H 1 9.285 0.003 . . . . . . A 22 CYS H . 30376 1 219 . 1 1 22 22 CYS HA H 1 4.575 0.004 . . . . . . A 22 CYS HA . 30376 1 220 . 1 1 22 22 CYS HB2 H 1 2.633 0.002 . . . . . . A 22 CYS HB2 . 30376 1 221 . 1 1 22 22 CYS HB3 H 1 3.071 0.004 . . . . . . A 22 CYS HB3 . 30376 1 222 . 1 1 22 22 CYS CA C 13 55.897 0.000 . . . . . . A 22 CYS CA . 30376 1 223 . 1 1 22 22 CYS CB C 13 38.828 0.017 . . . . . . A 22 CYS CB . 30376 1 224 . 1 1 22 22 CYS N N 15 127.034 0.000 . . . . . . A 22 CYS N . 30376 1 225 . 1 1 23 23 SER H H 1 8.001 0.002 . . . . . . A 23 SER H . 30376 1 226 . 1 1 23 23 SER HA H 1 4.355 0.002 . . . . . . A 23 SER HA . 30376 1 227 . 1 1 23 23 SER HB2 H 1 3.696 0.005 . . . . . . A 23 SER HB2 . 30376 1 228 . 1 1 23 23 SER HB3 H 1 3.986 0.002 . . . . . . A 23 SER HB3 . 30376 1 229 . 1 1 23 23 SER CA C 13 57.587 0.000 . . . . . . A 23 SER CA . 30376 1 230 . 1 1 23 23 SER CB C 13 63.586 0.063 . . . . . . A 23 SER CB . 30376 1 231 . 1 1 23 23 SER N N 15 114.610 0.000 . . . . . . A 23 SER N . 30376 1 232 . 1 1 24 24 ARG H H 1 8.879 0.001 . . . . . . A 24 ARG H . 30376 1 233 . 1 1 24 24 ARG HA H 1 3.809 0.002 . . . . . . A 24 ARG HA . 30376 1 234 . 1 1 24 24 ARG HB2 H 1 1.736 0.003 . . . . . . A 24 ARG HB2 . 30376 1 235 . 1 1 24 24 ARG HB3 H 1 1.816 0.006 . . . . . . A 24 ARG HB3 . 30376 1 236 . 1 1 24 24 ARG HG2 H 1 1.609 0.005 . . . . . . A 24 ARG HG2 . 30376 1 237 . 1 1 24 24 ARG HG3 H 1 1.609 0.005 . . . . . . A 24 ARG HG3 . 30376 1 238 . 1 1 24 24 ARG HD2 H 1 3.196 0.003 . . . . . . A 24 ARG HD2 . 30376 1 239 . 1 1 24 24 ARG HD3 H 1 3.196 0.003 . . . . . . A 24 ARG HD3 . 30376 1 240 . 1 1 24 24 ARG HE H 1 7.233 0.001 . . . . . . A 24 ARG HE . 30376 1 241 . 1 1 24 24 ARG CA C 13 58.111 0.000 . . . . . . A 24 ARG CA . 30376 1 242 . 1 1 24 24 ARG CB C 13 29.815 0.020 . . . . . . A 24 ARG CB . 30376 1 243 . 1 1 24 24 ARG CG C 13 28.249 0.000 . . . . . . A 24 ARG CG . 30376 1 244 . 1 1 24 24 ARG CD C 13 43.277 0.000 . . . . . . A 24 ARG CD . 30376 1 245 . 1 1 24 24 ARG N N 15 128.971 0.000 . . . . . . A 24 ARG N . 30376 1 246 . 1 1 25 25 ARG H H 1 7.876 0.004 . . . . . . A 25 ARG H . 30376 1 247 . 1 1 25 25 ARG HA H 1 4.100 0.002 . . . . . . A 25 ARG HA . 30376 1 248 . 1 1 25 25 ARG HB2 H 1 1.497 0.005 . . . . . . A 25 ARG HB2 . 30376 1 249 . 1 1 25 25 ARG HB3 H 1 1.676 0.002 . . . . . . A 25 ARG HB3 . 30376 1 250 . 1 1 25 25 ARG HG2 H 1 1.601 0.002 . . . . . . A 25 ARG HG2 . 30376 1 251 . 1 1 25 25 ARG HG3 H 1 1.734 0.000 . . . . . . A 25 ARG HG3 . 30376 1 252 . 1 1 25 25 ARG CA C 13 58.603 0.000 . . . . . . A 25 ARG CA . 30376 1 253 . 1 1 25 25 ARG CB C 13 30.940 0.026 . . . . . . A 25 ARG CB . 30376 1 254 . 1 1 25 25 ARG CG C 13 28.161 0.006 . . . . . . A 25 ARG CG . 30376 1 255 . 1 1 25 25 ARG N N 15 116.072 0.000 . . . . . . A 25 ARG N . 30376 1 256 . 1 1 26 26 ASP H H 1 7.394 0.004 . . . . . . A 26 ASP H . 30376 1 257 . 1 1 26 26 ASP HA H 1 4.288 0.002 . . . . . . A 26 ASP HA . 30376 1 258 . 1 1 26 26 ASP HB2 H 1 1.022 0.004 . . . . . . A 26 ASP HB2 . 30376 1 259 . 1 1 26 26 ASP HB3 H 1 1.250 0.003 . . . . . . A 26 ASP HB3 . 30376 1 260 . 1 1 26 26 ASP CA C 13 54.227 0.000 . . . . . . A 26 ASP CA . 30376 1 261 . 1 1 26 26 ASP CB C 13 39.270 0.027 . . . . . . A 26 ASP CB . 30376 1 262 . 1 1 26 26 ASP N N 15 114.001 0.000 . . . . . . A 26 ASP N . 30376 1 263 . 1 1 27 27 ARG H H 1 8.190 0.003 . . . . . . A 27 ARG H . 30376 1 264 . 1 1 27 27 ARG HA H 1 3.781 0.005 . . . . . . A 27 ARG HA . 30376 1 265 . 1 1 27 27 ARG HB2 H 1 1.999 0.005 . . . . . . A 27 ARG HB2 . 30376 1 266 . 1 1 27 27 ARG HB3 H 1 2.345 0.002 . . . . . . A 27 ARG HB3 . 30376 1 267 . 1 1 27 27 ARG HG2 H 1 1.286 0.006 . . . . . . A 27 ARG HG2 . 30376 1 268 . 1 1 27 27 ARG HG3 H 1 1.410 0.006 . . . . . . A 27 ARG HG3 . 30376 1 269 . 1 1 27 27 ARG HD2 H 1 3.195 0.009 . . . . . . A 27 ARG HD2 . 30376 1 270 . 1 1 27 27 ARG HD3 H 1 3.195 0.009 . . . . . . A 27 ARG HD3 . 30376 1 271 . 1 1 27 27 ARG HE H 1 7.285 0.001 . . . . . . A 27 ARG HE . 30376 1 272 . 1 1 27 27 ARG CB C 13 26.275 0.013 . . . . . . A 27 ARG CB . 30376 1 273 . 1 1 27 27 ARG CG C 13 28.074 0.017 . . . . . . A 27 ARG CG . 30376 1 274 . 1 1 27 27 ARG CD C 13 43.252 0.000 . . . . . . A 27 ARG CD . 30376 1 275 . 1 1 28 28 TRP H H 1 6.858 0.012 . . . . . . A 28 TRP H . 30376 1 276 . 1 1 28 28 TRP HA H 1 5.592 0.002 . . . . . . A 28 TRP HA . 30376 1 277 . 1 1 28 28 TRP HB2 H 1 2.599 0.006 . . . . . . A 28 TRP HB2 . 30376 1 278 . 1 1 28 28 TRP HB3 H 1 3.132 0.008 . . . . . . A 28 TRP HB3 . 30376 1 279 . 1 1 28 28 TRP HD1 H 1 6.866 0.003 . . . . . . A 28 TRP HD1 . 30376 1 280 . 1 1 28 28 TRP HE1 H 1 10.219 0.001 . . . . . . A 28 TRP HE1 . 30376 1 281 . 1 1 28 28 TRP HZ2 H 1 7.456 0.008 . . . . . . A 28 TRP HZ2 . 30376 1 282 . 1 1 28 28 TRP HZ3 H 1 6.787 0.000 . . . . . . A 28 TRP HZ3 . 30376 1 283 . 1 1 28 28 TRP HH2 H 1 7.052 0.000 . . . . . . A 28 TRP HH2 . 30376 1 284 . 1 1 28 28 TRP CA C 13 57.180 0.000 . . . . . . A 28 TRP CA . 30376 1 285 . 1 1 28 28 TRP CB C 13 31.196 0.002 . . . . . . A 28 TRP CB . 30376 1 286 . 1 1 28 28 TRP N N 15 111.750 0.000 . . . . . . A 28 TRP N . 30376 1 287 . 1 1 29 29 CYS H H 1 8.464 0.003 . . . . . . A 29 CYS H . 30376 1 288 . 1 1 29 29 CYS HA H 1 4.925 0.006 . . . . . . A 29 CYS HA . 30376 1 289 . 1 1 29 29 CYS HB2 H 1 2.548 0.011 . . . . . . A 29 CYS HB2 . 30376 1 290 . 1 1 29 29 CYS HB3 H 1 3.329 0.002 . . . . . . A 29 CYS HB3 . 30376 1 291 . 1 1 29 29 CYS CA C 13 55.289 0.000 . . . . . . A 29 CYS CA . 30376 1 292 . 1 1 29 29 CYS CB C 13 39.127 0.050 . . . . . . A 29 CYS CB . 30376 1 293 . 1 1 29 29 CYS N N 15 118.719 0.000 . . . . . . A 29 CYS N . 30376 1 294 . 1 1 30 30 LYS H H 1 9.341 0.002 . . . . . . A 30 LYS H . 30376 1 295 . 1 1 30 30 LYS HA H 1 4.849 0.002 . . . . . . A 30 LYS HA . 30376 1 296 . 1 1 30 30 LYS HB2 H 1 1.904 0.001 . . . . . . A 30 LYS HB2 . 30376 1 297 . 1 1 30 30 LYS HB3 H 1 1.986 0.002 . . . . . . A 30 LYS HB3 . 30376 1 298 . 1 1 30 30 LYS HG2 H 1 1.581 0.015 . . . . . . A 30 LYS HG2 . 30376 1 299 . 1 1 30 30 LYS HG3 H 1 1.581 0.015 . . . . . . A 30 LYS HG3 . 30376 1 300 . 1 1 30 30 LYS HD2 H 1 1.744 0.003 . . . . . . A 30 LYS HD2 . 30376 1 301 . 1 1 30 30 LYS HD3 H 1 1.744 0.003 . . . . . . A 30 LYS HD3 . 30376 1 302 . 1 1 30 30 LYS CA C 13 53.777 0.000 . . . . . . A 30 LYS CA . 30376 1 303 . 1 1 30 30 LYS CB C 13 35.646 0.022 . . . . . . A 30 LYS CB . 30376 1 304 . 1 1 30 30 LYS CG C 13 24.709 0.000 . . . . . . A 30 LYS CG . 30376 1 305 . 1 1 30 30 LYS CD C 13 29.614 0.000 . . . . . . A 30 LYS CD . 30376 1 306 . 1 1 30 30 LYS N N 15 126.255 0.000 . . . . . . A 30 LYS N . 30376 1 307 . 1 1 31 31 TYR H H 1 7.649 0.001 . . . . . . A 31 TYR H . 30376 1 308 . 1 1 31 31 TYR HA H 1 3.950 0.002 . . . . . . A 31 TYR HA . 30376 1 309 . 1 1 31 31 TYR HB2 H 1 2.224 0.002 . . . . . . A 31 TYR HB2 . 30376 1 310 . 1 1 31 31 TYR HB3 H 1 2.649 0.002 . . . . . . A 31 TYR HB3 . 30376 1 311 . 1 1 31 31 TYR HD1 H 1 6.507 0.001 . . . . . . A 31 TYR HD1 . 30376 1 312 . 1 1 31 31 TYR HD2 H 1 6.507 0.001 . . . . . . A 31 TYR HD2 . 30376 1 313 . 1 1 31 31 TYR HE1 H 1 6.450 0.001 . . . . . . A 31 TYR HE1 . 30376 1 314 . 1 1 31 31 TYR HE2 H 1 6.450 0.001 . . . . . . A 31 TYR HE2 . 30376 1 315 . 1 1 31 31 TYR CA C 13 57.939 0.000 . . . . . . A 31 TYR CA . 30376 1 316 . 1 1 31 31 TYR CB C 13 38.474 0.004 . . . . . . A 31 TYR CB . 30376 1 317 . 1 1 31 31 TYR N N 15 112.606 0.000 . . . . . . A 31 TYR N . 30376 1 318 . 1 1 32 32 ASP H H 1 8.437 0.003 . . . . . . A 32 ASP H . 30376 1 319 . 1 1 32 32 ASP HA H 1 4.453 0.003 . . . . . . A 32 ASP HA . 30376 1 320 . 1 1 32 32 ASP HB2 H 1 2.428 0.002 . . . . . . A 32 ASP HB2 . 30376 1 321 . 1 1 32 32 ASP HB3 H 1 2.553 0.003 . . . . . . A 32 ASP HB3 . 30376 1 322 . 1 1 32 32 ASP CA C 13 53.445 0.000 . . . . . . A 32 ASP CA . 30376 1 323 . 1 1 32 32 ASP CB C 13 38.457 0.010 . . . . . . A 32 ASP CB . 30376 1 324 . 1 1 32 32 ASP N N 15 125.757 0.000 . . . . . . A 32 ASP N . 30376 1 325 . 1 1 33 33 LEU H H 1 6.536 0.013 . . . . . . A 33 LEU H . 30376 1 326 . 1 1 33 33 LEU HA H 1 4.137 0.002 . . . . . . A 33 LEU HA . 30376 1 327 . 1 1 33 33 LEU HB2 H 1 1.266 0.015 . . . . . . A 33 LEU HB2 . 30376 1 328 . 1 1 33 33 LEU HB3 H 1 1.480 0.002 . . . . . . A 33 LEU HB3 . 30376 1 329 . 1 1 33 33 LEU HD11 H 1 0.816 0.004 . . . . . . A 33 LEU HD11 . 30376 1 330 . 1 1 33 33 LEU HD12 H 1 0.816 0.004 . . . . . . A 33 LEU HD12 . 30376 1 331 . 1 1 33 33 LEU HD13 H 1 0.816 0.004 . . . . . . A 33 LEU HD13 . 30376 1 332 . 1 1 33 33 LEU HD21 H 1 0.743 0.001 . . . . . . A 33 LEU HD21 . 30376 1 333 . 1 1 33 33 LEU HD22 H 1 0.743 0.001 . . . . . . A 33 LEU HD22 . 30376 1 334 . 1 1 33 33 LEU HD23 H 1 0.743 0.001 . . . . . . A 33 LEU HD23 . 30376 1 335 . 1 1 33 33 LEU CB C 13 41.918 0.009 . . . . . . A 33 LEU CB . 30376 1 336 . 1 1 33 33 LEU CD1 C 13 23.210 0.000 . . . . . . A 33 LEU CD1 . 30376 1 337 . 1 1 33 33 LEU CD2 C 13 23.155 0.000 . . . . . . A 33 LEU CD2 . 30376 1 338 . 1 1 33 33 LEU N N 15 121.203 0.000 . . . . . . A 33 LEU N . 30376 1 stop_ save_