################################### # 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 34554 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 34554 1 2 '2D 1H-1H NOESY' . . . 34554 1 3 '2D 1H-13C HSQC aliphatic' . . . 34554 1 4 '2D 1H-15N HSQC NH2 only' . . . 34554 1 5 '2D 1H-1H COSY' . . . 34554 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 TYR HA H 1 4.345 0.004 . . . . . . A 1 TYR HA . 34554 1 2 . 1 . 1 1 1 TYR HB2 H 1 3.197 0.001 . . . . . . A 1 TYR HB2 . 34554 1 3 . 1 . 1 1 1 TYR HB3 H 1 3.245 0.001 . . . . . . A 1 TYR HB3 . 34554 1 4 . 1 . 1 1 1 TYR CA C 13 56.561 0.000 . . . . . . A 1 TYR CA . 34554 1 5 . 1 . 1 1 1 TYR CB C 13 38.655 0.015 . . . . . . A 1 TYR CB . 34554 1 6 . 1 . 1 2 2 CYS H H 1 8.097 0.004 . . . . . . A 2 CYS H . 34554 1 7 . 1 . 1 2 2 CYS HA H 1 5.045 0.005 . . . . . . A 2 CYS HA . 34554 1 8 . 1 . 1 2 2 CYS HB2 H 1 2.835 0.004 . . . . . . A 2 CYS HB2 . 34554 1 9 . 1 . 1 2 2 CYS HB3 H 1 3.184 0.004 . . . . . . A 2 CYS HB3 . 34554 1 10 . 1 . 1 2 2 CYS CA C 13 54.740 0.000 . . . . . . A 2 CYS CA . 34554 1 11 . 1 . 1 2 2 CYS CB C 13 41.800 0.019 . . . . . . A 2 CYS CB . 34554 1 12 . 1 . 1 2 2 CYS N N 15 115.959 0.000 . . . . . . A 2 CYS N . 34554 1 13 . 1 . 1 3 3 GLN H H 1 9.015 0.009 . . . . . . A 3 GLN H . 34554 1 14 . 1 . 1 3 3 GLN HA H 1 4.509 0.002 . . . . . . A 3 GLN HA . 34554 1 15 . 1 . 1 3 3 GLN HB2 H 1 2.145 0.007 . . . . . . A 3 GLN HB2 . 34554 1 16 . 1 . 1 3 3 GLN HB3 H 1 2.339 0.004 . . . . . . A 3 GLN HB3 . 34554 1 17 . 1 . 1 3 3 GLN HG2 H 1 2.053 0.008 . . . . . . A 3 GLN HG2 . 34554 1 18 . 1 . 1 3 3 GLN HG3 H 1 2.858 0.003 . . . . . . A 3 GLN HG3 . 34554 1 19 . 1 . 1 3 3 GLN HE21 H 1 7.774 0.002 . . . . . . A 3 GLN HE21 . 34554 1 20 . 1 . 1 3 3 GLN HE22 H 1 7.113 0.001 . . . . . . A 3 GLN HE22 . 34554 1 21 . 1 . 1 3 3 GLN CA C 13 55.006 0.000 . . . . . . A 3 GLN CA . 34554 1 22 . 1 . 1 3 3 GLN CB C 13 31.438 0.021 . . . . . . A 3 GLN CB . 34554 1 23 . 1 . 1 3 3 GLN CG C 13 34.546 0.015 . . . . . . A 3 GLN CG . 34554 1 24 . 1 . 1 3 3 GLN N N 15 119.252 0.000 . . . . . . A 3 GLN N . 34554 1 25 . 1 . 1 4 4 LYS H H 1 5.220 0.004 . . . . . . A 4 LYS H . 34554 1 26 . 1 . 1 4 4 LYS HA H 1 3.671 0.005 . . . . . . A 4 LYS HA . 34554 1 27 . 1 . 1 4 4 LYS HB2 H 1 -0.437 0.006 . . . . . . A 4 LYS HB2 . 34554 1 28 . 1 . 1 4 4 LYS HB3 H 1 1.360 0.008 . . . . . . A 4 LYS HB3 . 34554 1 29 . 1 . 1 4 4 LYS HG2 H 1 0.436 0.007 . . . . . . A 4 LYS HG2 . 34554 1 30 . 1 . 1 4 4 LYS HG3 H 1 0.659 0.005 . . . . . . A 4 LYS HG3 . 34554 1 31 . 1 . 1 4 4 LYS HD2 H 1 0.812 0.003 . . . . . . A 4 LYS HD2 . 34554 1 32 . 1 . 1 4 4 LYS HD3 H 1 0.812 0.003 . . . . . . A 4 LYS HD3 . 34554 1 33 . 1 . 1 4 4 LYS HE2 H 1 2.807 0.005 . . . . . . A 4 LYS HE2 . 34554 1 34 . 1 . 1 4 4 LYS HE3 H 1 2.807 0.005 . . . . . . A 4 LYS HE3 . 34554 1 35 . 1 . 1 4 4 LYS HZ1 H 1 7.331 0.000 . . . . . . A 4 LYS HZ1 . 34554 1 36 . 1 . 1 4 4 LYS HZ2 H 1 7.331 0.000 . . . . . . A 4 LYS HZ2 . 34554 1 37 . 1 . 1 4 4 LYS HZ3 H 1 7.331 0.000 . . . . . . A 4 LYS HZ3 . 34554 1 38 . 1 . 1 4 4 LYS CA C 13 54.883 0.000 . . . . . . A 4 LYS CA . 34554 1 39 . 1 . 1 4 4 LYS CB C 13 32.908 0.027 . . . . . . A 4 LYS CB . 34554 1 40 . 1 . 1 4 4 LYS CG C 13 25.334 0.027 . . . . . . A 4 LYS CG . 34554 1 41 . 1 . 1 4 4 LYS CD C 13 26.370 0.000 . . . . . . A 4 LYS CD . 34554 1 42 . 1 . 1 4 4 LYS CE C 13 40.805 0.000 . . . . . . A 4 LYS CE . 34554 1 43 . 1 . 1 5 5 PHE H H 1 7.863 0.004 . . . . . . A 5 PHE H . 34554 1 44 . 1 . 1 5 5 PHE HA H 1 4.047 0.008 . . . . . . A 5 PHE HA . 34554 1 45 . 1 . 1 5 5 PHE HB2 H 1 2.696 0.005 . . . . . . A 5 PHE HB2 . 34554 1 46 . 1 . 1 5 5 PHE HB3 H 1 3.142 0.005 . . . . . . A 5 PHE HB3 . 34554 1 47 . 1 . 1 5 5 PHE HD1 H 1 7.244 0.001 . . . . . . A 5 PHE HD1 . 34554 1 48 . 1 . 1 5 5 PHE HD2 H 1 7.244 0.001 . . . . . . A 5 PHE HD2 . 34554 1 49 . 1 . 1 5 5 PHE HE1 H 1 7.533 0.004 . . . . . . A 5 PHE HE1 . 34554 1 50 . 1 . 1 5 5 PHE HE2 H 1 7.533 0.004 . . . . . . A 5 PHE HE2 . 34554 1 51 . 1 . 1 5 5 PHE HZ H 1 7.432 0.003 . . . . . . A 5 PHE HZ . 34554 1 52 . 1 . 1 5 5 PHE CA C 13 58.759 0.000 . . . . . . A 5 PHE CA . 34554 1 53 . 1 . 1 5 5 PHE CB C 13 39.333 0.061 . . . . . . A 5 PHE CB . 34554 1 54 . 1 . 1 5 5 PHE N N 15 118.373 0.000 . . . . . . A 5 PHE N . 34554 1 55 . 1 . 1 6 6 LEU H H 1 9.017 0.004 . . . . . . A 6 LEU H . 34554 1 56 . 1 . 1 6 6 LEU HA H 1 3.537 0.005 . . . . . . A 6 LEU HA . 34554 1 57 . 1 . 1 6 6 LEU HB2 H 1 1.237 0.008 . . . . . . A 6 LEU HB2 . 34554 1 58 . 1 . 1 6 6 LEU HB3 H 1 1.964 0.007 . . . . . . A 6 LEU HB3 . 34554 1 59 . 1 . 1 6 6 LEU HG H 1 0.275 0.004 . . . . . . A 6 LEU HG . 34554 1 60 . 1 . 1 6 6 LEU HD11 H 1 0.455 0.003 . . . . . . A 6 LEU HD11 . 34554 1 61 . 1 . 1 6 6 LEU HD12 H 1 0.455 0.003 . . . . . . A 6 LEU HD12 . 34554 1 62 . 1 . 1 6 6 LEU HD13 H 1 0.455 0.003 . . . . . . A 6 LEU HD13 . 34554 1 63 . 1 . 1 6 6 LEU HD21 H 1 -0.174 0.004 . . . . . . A 6 LEU HD21 . 34554 1 64 . 1 . 1 6 6 LEU HD22 H 1 -0.174 0.004 . . . . . . A 6 LEU HD22 . 34554 1 65 . 1 . 1 6 6 LEU HD23 H 1 -0.174 0.004 . . . . . . A 6 LEU HD23 . 34554 1 66 . 1 . 1 6 6 LEU CA C 13 57.928 0.000 . . . . . . A 6 LEU CA . 34554 1 67 . 1 . 1 6 6 LEU CB C 13 38.925 0.016 . . . . . . A 6 LEU CB . 34554 1 68 . 1 . 1 6 6 LEU CG C 13 22.455 0.000 . . . . . . A 6 LEU CG . 34554 1 69 . 1 . 1 6 6 LEU CD1 C 13 25.474 0.014 . . . . . . A 6 LEU CD1 . 34554 1 70 . 1 . 1 6 6 LEU CD2 C 13 25.495 0.000 . . . . . . A 6 LEU CD2 . 34554 1 71 . 1 . 1 6 6 LEU N N 15 119.231 0.000 . . . . . . A 6 LEU N . 34554 1 72 . 1 . 1 7 7 TRP H H 1 8.742 0.005 . . . . . . A 7 TRP H . 34554 1 73 . 1 . 1 7 7 TRP HA H 1 4.982 0.006 . . . . . . A 7 TRP HA . 34554 1 74 . 1 . 1 7 7 TRP HB2 H 1 3.471 0.005 . . . . . . A 7 TRP HB2 . 34554 1 75 . 1 . 1 7 7 TRP HB3 H 1 3.611 0.006 . . . . . . A 7 TRP HB3 . 34554 1 76 . 1 . 1 7 7 TRP HD1 H 1 7.094 0.007 . . . . . . A 7 TRP HD1 . 34554 1 77 . 1 . 1 7 7 TRP HE1 H 1 10.190 0.004 . . . . . . A 7 TRP HE1 . 34554 1 78 . 1 . 1 7 7 TRP HE3 H 1 7.776 0.002 . . . . . . A 7 TRP HE3 . 34554 1 79 . 1 . 1 7 7 TRP HZ2 H 1 7.590 0.002 . . . . . . A 7 TRP HZ2 . 34554 1 80 . 1 . 1 7 7 TRP HH2 H 1 7.335 0.004 . . . . . . A 7 TRP HH2 . 34554 1 81 . 1 . 1 7 7 TRP CA C 13 55.592 0.000 . . . . . . A 7 TRP CA . 34554 1 82 . 1 . 1 7 7 TRP CB C 13 29.499 0.018 . . . . . . A 7 TRP CB . 34554 1 83 . 1 . 1 7 7 TRP N N 15 112.881 0.000 . . . . . . A 7 TRP N . 34554 1 84 . 1 . 1 7 7 TRP NE1 N 15 128.917 0.000 . . . . . . A 7 TRP NE1 . 34554 1 85 . 1 . 1 8 8 THR H H 1 8.535 0.003 . . . . . . A 8 THR H . 34554 1 86 . 1 . 1 8 8 THR HA H 1 4.514 0.003 . . . . . . A 8 THR HA . 34554 1 87 . 1 . 1 8 8 THR HB H 1 4.309 0.002 . . . . . . A 8 THR HB . 34554 1 88 . 1 . 1 8 8 THR HG21 H 1 1.324 0.005 . . . . . . A 8 THR HG21 . 34554 1 89 . 1 . 1 8 8 THR HG22 H 1 1.324 0.005 . . . . . . A 8 THR HG22 . 34554 1 90 . 1 . 1 8 8 THR HG23 H 1 1.324 0.005 . . . . . . A 8 THR HG23 . 34554 1 91 . 1 . 1 8 8 THR CA C 13 62.928 0.000 . . . . . . A 8 THR CA . 34554 1 92 . 1 . 1 8 8 THR CB C 13 69.899 0.000 . . . . . . A 8 THR CB . 34554 1 93 . 1 . 1 8 8 THR CG2 C 13 22.255 0.000 . . . . . . A 8 THR CG2 . 34554 1 94 . 1 . 1 8 8 THR N N 15 113.000 0.000 . . . . . . A 8 THR N . 34554 1 95 . 1 . 1 9 9 CYS H H 1 7.840 0.004 . . . . . . A 9 CYS H . 34554 1 96 . 1 . 1 9 9 CYS HA H 1 5.221 0.005 . . . . . . A 9 CYS HA . 34554 1 97 . 1 . 1 9 9 CYS HB2 H 1 3.344 0.002 . . . . . . A 9 CYS HB2 . 34554 1 98 . 1 . 1 9 9 CYS HB3 H 1 3.344 0.002 . . . . . . A 9 CYS HB3 . 34554 1 99 . 1 . 1 9 9 CYS CA C 13 53.714 0.000 . . . . . . A 9 CYS CA . 34554 1 100 . 1 . 1 9 9 CYS CB C 13 40.145 0.000 . . . . . . A 9 CYS CB . 34554 1 101 . 1 . 1 9 9 CYS N N 15 119.894 0.000 . . . . . . A 9 CYS N . 34554 1 102 . 1 . 1 10 10 ASP H H 1 8.184 0.002 . . . . . . A 10 ASP H . 34554 1 103 . 1 . 1 10 10 ASP HA H 1 4.389 0.002 . . . . . . A 10 ASP HA . 34554 1 104 . 1 . 1 10 10 ASP HB2 H 1 3.135 0.002 . . . . . . A 10 ASP HB2 . 34554 1 105 . 1 . 1 10 10 ASP HB3 H 1 3.217 0.005 . . . . . . A 10 ASP HB3 . 34554 1 106 . 1 . 1 10 10 ASP CA C 13 54.194 0.000 . . . . . . A 10 ASP CA . 34554 1 107 . 1 . 1 10 10 ASP CB C 13 40.368 0.059 . . . . . . A 10 ASP CB . 34554 1 108 . 1 . 1 10 10 ASP N N 15 125.658 0.000 . . . . . . A 10 ASP N . 34554 1 109 . 1 . 1 11 11 SER H H 1 8.611 0.003 . . . . . . A 11 SER H . 34554 1 110 . 1 . 1 11 11 SER HA H 1 4.080 0.005 . . . . . . A 11 SER HA . 34554 1 111 . 1 . 1 11 11 SER HB2 H 1 3.899 0.016 . . . . . . A 11 SER HB2 . 34554 1 112 . 1 . 1 11 11 SER HB3 H 1 3.973 0.013 . . . . . . A 11 SER HB3 . 34554 1 113 . 1 . 1 11 11 SER CA C 13 57.996 0.000 . . . . . . A 11 SER CA . 34554 1 114 . 1 . 1 11 11 SER CB C 13 62.617 0.059 . . . . . . A 11 SER CB . 34554 1 115 . 1 . 1 11 11 SER N N 15 113.692 0.000 . . . . . . A 11 SER N . 34554 1 116 . 1 . 1 12 12 GLU H H 1 8.253 0.003 . . . . . . A 12 GLU H . 34554 1 117 . 1 . 1 12 12 GLU HA H 1 4.387 0.006 . . . . . . A 12 GLU HA . 34554 1 118 . 1 . 1 12 12 GLU HB2 H 1 2.019 0.002 . . . . . . A 12 GLU HB2 . 34554 1 119 . 1 . 1 12 12 GLU HB3 H 1 2.175 0.010 . . . . . . A 12 GLU HB3 . 34554 1 120 . 1 . 1 12 12 GLU HG2 H 1 2.260 0.004 . . . . . . A 12 GLU HG2 . 34554 1 121 . 1 . 1 12 12 GLU HG3 H 1 2.260 0.004 . . . . . . A 12 GLU HG3 . 34554 1 122 . 1 . 1 12 12 GLU CA C 13 56.557 0.000 . . . . . . A 12 GLU CA . 34554 1 123 . 1 . 1 12 12 GLU CB C 13 30.483 0.024 . . . . . . A 12 GLU CB . 34554 1 124 . 1 . 1 12 12 GLU CG C 13 35.930 0.000 . . . . . . A 12 GLU CG . 34554 1 125 . 1 . 1 12 12 GLU N N 15 117.279 0.000 . . . . . . A 12 GLU N . 34554 1 126 . 1 . 1 13 13 ARG H H 1 7.553 0.005 . . . . . . A 13 ARG H . 34554 1 127 . 1 . 1 13 13 ARG HA H 1 4.853 0.004 . . . . . . A 13 ARG HA . 34554 1 128 . 1 . 1 13 13 ARG HB2 H 1 1.565 0.005 . . . . . . A 13 ARG HB2 . 34554 1 129 . 1 . 1 13 13 ARG HB3 H 1 1.788 0.005 . . . . . . A 13 ARG HB3 . 34554 1 130 . 1 . 1 13 13 ARG HG2 H 1 1.487 0.003 . . . . . . A 13 ARG HG2 . 34554 1 131 . 1 . 1 13 13 ARG HG3 H 1 1.487 0.003 . . . . . . A 13 ARG HG3 . 34554 1 132 . 1 . 1 13 13 ARG HD2 H 1 3.219 0.006 . . . . . . A 13 ARG HD2 . 34554 1 133 . 1 . 1 13 13 ARG HD3 H 1 3.219 0.006 . . . . . . A 13 ARG HD3 . 34554 1 134 . 1 . 1 13 13 ARG HE H 1 7.005 0.005 . . . . . . A 13 ARG HE . 34554 1 135 . 1 . 1 13 13 ARG CA C 13 53.079 0.000 . . . . . . A 13 ARG CA . 34554 1 136 . 1 . 1 13 13 ARG CB C 13 30.836 0.017 . . . . . . A 13 ARG CB . 34554 1 137 . 1 . 1 13 13 ARG CG C 13 24.838 0.000 . . . . . . A 13 ARG CG . 34554 1 138 . 1 . 1 13 13 ARG CD C 13 43.929 0.000 . . . . . . A 13 ARG CD . 34554 1 139 . 1 . 1 14 14 PRO HA H 1 4.647 0.005 . . . . . . A 14 PRO HA . 34554 1 140 . 1 . 1 14 14 PRO HB2 H 1 2.021 0.005 . . . . . . A 14 PRO HB2 . 34554 1 141 . 1 . 1 14 14 PRO HB3 H 1 2.305 0.005 . . . . . . A 14 PRO HB3 . 34554 1 142 . 1 . 1 14 14 PRO HG2 H 1 1.955 0.003 . . . . . . A 14 PRO HG2 . 34554 1 143 . 1 . 1 14 14 PRO HG3 H 1 1.955 0.003 . . . . . . A 14 PRO HG3 . 34554 1 144 . 1 . 1 14 14 PRO HD2 H 1 3.334 0.006 . . . . . . A 14 PRO HD2 . 34554 1 145 . 1 . 1 14 14 PRO HD3 H 1 3.746 0.008 . . . . . . A 14 PRO HD3 . 34554 1 146 . 1 . 1 14 14 PRO CA C 13 61.830 0.000 . . . . . . A 14 PRO CA . 34554 1 147 . 1 . 1 14 14 PRO CB C 13 33.089 0.000 . . . . . . A 14 PRO CB . 34554 1 148 . 1 . 1 14 14 PRO CG C 13 26.942 0.000 . . . . . . A 14 PRO CG . 34554 1 149 . 1 . 1 14 14 PRO CD C 13 50.516 0.038 . . . . . . A 14 PRO CD . 34554 1 150 . 1 . 1 15 15 CYS H H 1 8.922 0.005 . . . . . . A 15 CYS H . 34554 1 151 . 1 . 1 15 15 CYS HA H 1 4.989 0.003 . . . . . . A 15 CYS HA . 34554 1 152 . 1 . 1 15 15 CYS HB2 H 1 2.492 0.001 . . . . . . A 15 CYS HB2 . 34554 1 153 . 1 . 1 15 15 CYS HB3 H 1 3.191 0.003 . . . . . . A 15 CYS HB3 . 34554 1 154 . 1 . 1 15 15 CYS CA C 13 52.890 0.000 . . . . . . A 15 CYS CA . 34554 1 155 . 1 . 1 15 15 CYS CB C 13 41.675 0.056 . . . . . . A 15 CYS CB . 34554 1 156 . 1 . 1 15 15 CYS N N 15 117.462 0.000 . . . . . . A 15 CYS N . 34554 1 157 . 1 . 1 16 16 CYS H H 1 9.113 0.006 . . . . . . A 16 CYS H . 34554 1 158 . 1 . 1 16 16 CYS HA H 1 4.521 0.003 . . . . . . A 16 CYS HA . 34554 1 159 . 1 . 1 16 16 CYS HB2 H 1 2.475 0.005 . . . . . . A 16 CYS HB2 . 34554 1 160 . 1 . 1 16 16 CYS HB3 H 1 3.365 0.003 . . . . . . A 16 CYS HB3 . 34554 1 161 . 1 . 1 16 16 CYS CA C 13 53.814 0.000 . . . . . . A 16 CYS CA . 34554 1 162 . 1 . 1 16 16 CYS CB C 13 40.203 0.028 . . . . . . A 16 CYS CB . 34554 1 163 . 1 . 1 16 16 CYS N N 15 120.762 0.000 . . . . . . A 16 CYS N . 34554 1 164 . 1 . 1 17 17 GLU H H 1 8.347 0.002 . . . . . . A 17 GLU H . 34554 1 165 . 1 . 1 17 17 GLU HA H 1 4.076 0.003 . . . . . . A 17 GLU HA . 34554 1 166 . 1 . 1 17 17 GLU HB2 H 1 1.934 0.005 . . . . . . A 17 GLU HB2 . 34554 1 167 . 1 . 1 17 17 GLU HB3 H 1 1.999 0.005 . . . . . . A 17 GLU HB3 . 34554 1 168 . 1 . 1 17 17 GLU HG2 H 1 2.296 0.004 . . . . . . A 17 GLU HG2 . 34554 1 169 . 1 . 1 17 17 GLU HG3 H 1 2.296 0.004 . . . . . . A 17 GLU HG3 . 34554 1 170 . 1 . 1 17 17 GLU CA C 13 61.934 0.000 . . . . . . A 17 GLU CA . 34554 1 171 . 1 . 1 17 17 GLU CB C 13 29.571 0.009 . . . . . . A 17 GLU CB . 34554 1 172 . 1 . 1 17 17 GLU CG C 13 35.823 0.000 . . . . . . A 17 GLU CG . 34554 1 173 . 1 . 1 17 17 GLU N N 15 119.527 0.000 . . . . . . A 17 GLU N . 34554 1 174 . 1 . 1 18 18 GLY H H 1 8.847 0.006 . . . . . . A 18 GLY H . 34554 1 175 . 1 . 1 18 18 GLY HA2 H 1 4.243 0.002 . . . . . . A 18 GLY HA2 . 34554 1 176 . 1 . 1 18 18 GLY HA3 H 1 3.673 0.003 . . . . . . A 18 GLY HA3 . 34554 1 177 . 1 . 1 18 18 GLY CA C 13 44.678 0.000 . . . . . . A 18 GLY CA . 34554 1 178 . 1 . 1 18 18 GLY N N 15 118.525 0.000 . . . . . . A 18 GLY N . 34554 1 179 . 1 . 1 19 19 LEU H H 1 7.597 0.003 . . . . . . A 19 LEU H . 34554 1 180 . 1 . 1 19 19 LEU HA H 1 5.187 0.012 . . . . . . A 19 LEU HA . 34554 1 181 . 1 . 1 19 19 LEU HB2 H 1 1.313 0.003 . . . . . . A 19 LEU HB2 . 34554 1 182 . 1 . 1 19 19 LEU HB3 H 1 2.147 0.004 . . . . . . A 19 LEU HB3 . 34554 1 183 . 1 . 1 19 19 LEU HG H 1 1.377 0.006 . . . . . . A 19 LEU HG . 34554 1 184 . 1 . 1 19 19 LEU HD11 H 1 0.796 0.006 . . . . . . A 19 LEU HD11 . 34554 1 185 . 1 . 1 19 19 LEU HD12 H 1 0.796 0.006 . . . . . . A 19 LEU HD12 . 34554 1 186 . 1 . 1 19 19 LEU HD13 H 1 0.796 0.006 . . . . . . A 19 LEU HD13 . 34554 1 187 . 1 . 1 19 19 LEU HD21 H 1 0.796 0.006 . . . . . . A 19 LEU HD21 . 34554 1 188 . 1 . 1 19 19 LEU HD22 H 1 0.796 0.006 . . . . . . A 19 LEU HD22 . 34554 1 189 . 1 . 1 19 19 LEU HD23 H 1 0.796 0.006 . . . . . . A 19 LEU HD23 . 34554 1 190 . 1 . 1 19 19 LEU CA C 13 52.902 0.000 . . . . . . A 19 LEU CA . 34554 1 191 . 1 . 1 19 19 LEU CB C 13 44.583 0.017 . . . . . . A 19 LEU CB . 34554 1 192 . 1 . 1 19 19 LEU CG C 13 26.741 0.000 . . . . . . A 19 LEU CG . 34554 1 193 . 1 . 1 19 19 LEU CD1 C 13 22.732 0.000 . . . . . . A 19 LEU CD1 . 34554 1 194 . 1 . 1 19 19 LEU CD2 C 13 22.732 0.000 . . . . . . A 19 LEU CD2 . 34554 1 195 . 1 . 1 19 19 LEU N N 15 121.969 0.000 . . . . . . A 19 LEU N . 34554 1 196 . 1 . 1 20 20 VAL H H 1 9.420 0.005 . . . . . . A 20 VAL H . 34554 1 197 . 1 . 1 20 20 VAL HA H 1 4.505 0.006 . . . . . . A 20 VAL HA . 34554 1 198 . 1 . 1 20 20 VAL HB H 1 1.859 0.002 . . . . . . A 20 VAL HB . 34554 1 199 . 1 . 1 20 20 VAL HG11 H 1 0.804 0.003 . . . . . . A 20 VAL HG11 . 34554 1 200 . 1 . 1 20 20 VAL HG12 H 1 0.804 0.003 . . . . . . A 20 VAL HG12 . 34554 1 201 . 1 . 1 20 20 VAL HG13 H 1 0.804 0.003 . . . . . . A 20 VAL HG13 . 34554 1 202 . 1 . 1 20 20 VAL HG21 H 1 0.804 0.003 . . . . . . A 20 VAL HG21 . 34554 1 203 . 1 . 1 20 20 VAL HG22 H 1 0.804 0.003 . . . . . . A 20 VAL HG22 . 34554 1 204 . 1 . 1 20 20 VAL HG23 H 1 0.804 0.003 . . . . . . A 20 VAL HG23 . 34554 1 205 . 1 . 1 20 20 VAL CA C 13 63.006 0.000 . . . . . . A 20 VAL CA . 34554 1 206 . 1 . 1 20 20 VAL CB C 13 34.926 0.000 . . . . . . A 20 VAL CB . 34554 1 207 . 1 . 1 20 20 VAL CG1 C 13 20.256 0.000 . . . . . . A 20 VAL CG1 . 34554 1 208 . 1 . 1 20 20 VAL CG2 C 13 20.256 0.000 . . . . . . A 20 VAL CG2 . 34554 1 209 . 1 . 1 20 20 VAL N N 15 118.002 0.000 . . . . . . A 20 VAL N . 34554 1 210 . 1 . 1 21 21 CYS H H 1 9.000 0.006 . . . . . . A 21 CYS H . 34554 1 211 . 1 . 1 21 21 CYS HA H 1 4.709 0.005 . . . . . . A 21 CYS HA . 34554 1 212 . 1 . 1 21 21 CYS HB2 H 1 2.820 0.005 . . . . . . A 21 CYS HB2 . 34554 1 213 . 1 . 1 21 21 CYS HB3 H 1 3.310 0.003 . . . . . . A 21 CYS HB3 . 34554 1 214 . 1 . 1 21 21 CYS CA C 13 55.495 0.000 . . . . . . A 21 CYS CA . 34554 1 215 . 1 . 1 21 21 CYS CB C 13 39.066 0.008 . . . . . . A 21 CYS CB . 34554 1 216 . 1 . 1 21 21 CYS N N 15 123.593 0.000 . . . . . . A 21 CYS N . 34554 1 217 . 1 . 1 22 22 ARG H H 1 8.215 0.003 . . . . . . A 22 ARG H . 34554 1 218 . 1 . 1 22 22 ARG HA H 1 4.515 0.002 . . . . . . A 22 ARG HA . 34554 1 219 . 1 . 1 22 22 ARG HB2 H 1 1.524 0.002 . . . . . . A 22 ARG HB2 . 34554 1 220 . 1 . 1 22 22 ARG HB3 H 1 1.651 0.003 . . . . . . A 22 ARG HB3 . 34554 1 221 . 1 . 1 22 22 ARG HG2 H 1 1.436 0.003 . . . . . . A 22 ARG HG2 . 34554 1 222 . 1 . 1 22 22 ARG HG3 H 1 1.436 0.003 . . . . . . A 22 ARG HG3 . 34554 1 223 . 1 . 1 22 22 ARG HD2 H 1 3.057 0.001 . . . . . . A 22 ARG HD2 . 34554 1 224 . 1 . 1 22 22 ARG HD3 H 1 3.251 0.004 . . . . . . A 22 ARG HD3 . 34554 1 225 . 1 . 1 22 22 ARG HE H 1 7.213 0.004 . . . . . . A 22 ARG HE . 34554 1 226 . 1 . 1 22 22 ARG CA C 13 59.185 0.000 . . . . . . A 22 ARG CA . 34554 1 227 . 1 . 1 22 22 ARG CB C 13 30.004 0.052 . . . . . . A 22 ARG CB . 34554 1 228 . 1 . 1 22 22 ARG CG C 13 26.911 0.000 . . . . . . A 22 ARG CG . 34554 1 229 . 1 . 1 22 22 ARG CD C 13 43.154 0.015 . . . . . . A 22 ARG CD . 34554 1 230 . 1 . 1 22 22 ARG N N 15 117.378 0.000 . . . . . . A 22 ARG N . 34554 1 231 . 1 . 1 23 23 LEU H H 1 8.020 0.003 . . . . . . A 23 LEU H . 34554 1 232 . 1 . 1 23 23 LEU HA H 1 3.780 0.003 . . . . . . A 23 LEU HA . 34554 1 233 . 1 . 1 23 23 LEU HB2 H 1 1.206 0.005 . . . . . . A 23 LEU HB2 . 34554 1 234 . 1 . 1 23 23 LEU HB3 H 1 2.249 0.006 . . . . . . A 23 LEU HB3 . 34554 1 235 . 1 . 1 23 23 LEU HG H 1 1.426 0.005 . . . . . . A 23 LEU HG . 34554 1 236 . 1 . 1 23 23 LEU HD11 H 1 0.828 0.006 . . . . . . A 23 LEU HD11 . 34554 1 237 . 1 . 1 23 23 LEU HD12 H 1 0.828 0.006 . . . . . . A 23 LEU HD12 . 34554 1 238 . 1 . 1 23 23 LEU HD13 H 1 0.828 0.006 . . . . . . A 23 LEU HD13 . 34554 1 239 . 1 . 1 23 23 LEU HD21 H 1 0.828 0.006 . . . . . . A 23 LEU HD21 . 34554 1 240 . 1 . 1 23 23 LEU HD22 H 1 0.828 0.006 . . . . . . A 23 LEU HD22 . 34554 1 241 . 1 . 1 23 23 LEU HD23 H 1 0.828 0.006 . . . . . . A 23 LEU HD23 . 34554 1 242 . 1 . 1 23 23 LEU CA C 13 61.525 0.000 . . . . . . A 23 LEU CA . 34554 1 243 . 1 . 1 23 23 LEU CB C 13 40.299 0.000 . . . . . . A 23 LEU CB . 34554 1 244 . 1 . 1 23 23 LEU CG C 13 24.910 0.000 . . . . . . A 23 LEU CG . 34554 1 245 . 1 . 1 23 23 LEU CD1 C 13 24.984 0.000 . . . . . . A 23 LEU CD1 . 34554 1 246 . 1 . 1 23 23 LEU CD2 C 13 24.984 0.000 . . . . . . A 23 LEU CD2 . 34554 1 247 . 1 . 1 23 23 LEU N N 15 123.295 0.000 . . . . . . A 23 LEU N . 34554 1 248 . 1 . 1 24 24 TRP H H 1 8.065 0.007 . . . . . . A 24 TRP H . 34554 1 249 . 1 . 1 24 24 TRP HA H 1 5.283 0.004 . . . . . . A 24 TRP HA . 34554 1 250 . 1 . 1 24 24 TRP HB2 H 1 2.700 0.007 . . . . . . A 24 TRP HB2 . 34554 1 251 . 1 . 1 24 24 TRP HB3 H 1 2.976 0.004 . . . . . . A 24 TRP HB3 . 34554 1 252 . 1 . 1 24 24 TRP HD1 H 1 6.992 0.002 . . . . . . A 24 TRP HD1 . 34554 1 253 . 1 . 1 24 24 TRP HE1 H 1 10.303 0.003 . . . . . . A 24 TRP HE1 . 34554 1 254 . 1 . 1 24 24 TRP HZ2 H 1 7.441 0.001 . . . . . . A 24 TRP HZ2 . 34554 1 255 . 1 . 1 24 24 TRP HH2 H 1 7.232 0.003 . . . . . . A 24 TRP HH2 . 34554 1 256 . 1 . 1 24 24 TRP CA C 13 56.442 0.000 . . . . . . A 24 TRP CA . 34554 1 257 . 1 . 1 24 24 TRP CB C 13 31.672 0.041 . . . . . . A 24 TRP CB . 34554 1 258 . 1 . 1 24 24 TRP N N 15 123.246 0.000 . . . . . . A 24 TRP N . 34554 1 259 . 1 . 1 24 24 TRP NE1 N 15 129.702 0.000 . . . . . . A 24 TRP NE1 . 34554 1 260 . 1 . 1 25 25 CYS H H 1 8.791 0.005 . . . . . . A 25 CYS H . 34554 1 261 . 1 . 1 25 25 CYS HA H 1 4.946 0.002 . . . . . . A 25 CYS HA . 34554 1 262 . 1 . 1 25 25 CYS HB2 H 1 2.817 0.006 . . . . . . A 25 CYS HB2 . 34554 1 263 . 1 . 1 25 25 CYS HB3 H 1 3.465 0.003 . . . . . . A 25 CYS HB3 . 34554 1 264 . 1 . 1 25 25 CYS CA C 13 56.027 0.000 . . . . . . A 25 CYS CA . 34554 1 265 . 1 . 1 25 25 CYS CB C 13 40.839 0.041 . . . . . . A 25 CYS CB . 34554 1 266 . 1 . 1 25 25 CYS N N 15 122.564 0.000 . . . . . . A 25 CYS N . 34554 1 267 . 1 . 1 26 26 LYS H H 1 9.449 0.007 . . . . . . A 26 LYS H . 34554 1 268 . 1 . 1 26 26 LYS HA H 1 5.029 0.002 . . . . . . A 26 LYS HA . 34554 1 269 . 1 . 1 26 26 LYS HB2 H 1 1.694 0.009 . . . . . . A 26 LYS HB2 . 34554 1 270 . 1 . 1 26 26 LYS HB3 H 1 2.021 0.004 . . . . . . A 26 LYS HB3 . 34554 1 271 . 1 . 1 26 26 LYS HG2 H 1 1.410 0.003 . . . . . . A 26 LYS HG2 . 34554 1 272 . 1 . 1 26 26 LYS HG3 H 1 1.509 0.003 . . . . . . A 26 LYS HG3 . 34554 1 273 . 1 . 1 26 26 LYS HD2 H 1 1.445 0.013 . . . . . . A 26 LYS HD2 . 34554 1 274 . 1 . 1 26 26 LYS HD3 H 1 1.445 0.013 . . . . . . A 26 LYS HD3 . 34554 1 275 . 1 . 1 26 26 LYS HE2 H 1 2.715 0.004 . . . . . . A 26 LYS HE2 . 34554 1 276 . 1 . 1 26 26 LYS HE3 H 1 2.715 0.004 . . . . . . A 26 LYS HE3 . 34554 1 277 . 1 . 1 26 26 LYS HZ1 H 1 7.520 0.005 . . . . . . A 26 LYS HZ1 . 34554 1 278 . 1 . 1 26 26 LYS HZ2 H 1 7.520 0.005 . . . . . . A 26 LYS HZ2 . 34554 1 279 . 1 . 1 26 26 LYS HZ3 H 1 7.520 0.005 . . . . . . A 26 LYS HZ3 . 34554 1 280 . 1 . 1 26 26 LYS CA C 13 54.446 0.000 . . . . . . A 26 LYS CA . 34554 1 281 . 1 . 1 26 26 LYS CB C 13 35.742 0.025 . . . . . . A 26 LYS CB . 34554 1 282 . 1 . 1 26 26 LYS CG C 13 24.921 0.022 . . . . . . A 26 LYS CG . 34554 1 283 . 1 . 1 26 26 LYS CD C 13 30.858 0.000 . . . . . . A 26 LYS CD . 34554 1 284 . 1 . 1 26 26 LYS N N 15 126.023 0.000 . . . . . . A 26 LYS N . 34554 1 285 . 1 . 1 27 27 ILE H H 1 8.322 0.002 . . . . . . A 27 ILE H . 34554 1 286 . 1 . 1 27 27 ILE HA H 1 4.092 0.002 . . . . . . A 27 ILE HA . 34554 1 287 . 1 . 1 27 27 ILE HB H 1 1.791 0.004 . . . . . . A 27 ILE HB . 34554 1 288 . 1 . 1 27 27 ILE HG12 H 1 1.062 0.005 . . . . . . A 27 ILE HG12 . 34554 1 289 . 1 . 1 27 27 ILE HG13 H 1 1.394 0.003 . . . . . . A 27 ILE HG13 . 34554 1 290 . 1 . 1 27 27 ILE HG21 H 1 0.856 0.004 . . . . . . A 27 ILE HG21 . 34554 1 291 . 1 . 1 27 27 ILE HG22 H 1 0.856 0.004 . . . . . . A 27 ILE HG22 . 34554 1 292 . 1 . 1 27 27 ILE HG23 H 1 0.856 0.004 . . . . . . A 27 ILE HG23 . 34554 1 293 . 1 . 1 27 27 ILE HD11 H 1 0.522 0.004 . . . . . . A 27 ILE HD11 . 34554 1 294 . 1 . 1 27 27 ILE HD12 H 1 0.522 0.004 . . . . . . A 27 ILE HD12 . 34554 1 295 . 1 . 1 27 27 ILE HD13 H 1 0.522 0.004 . . . . . . A 27 ILE HD13 . 34554 1 296 . 1 . 1 27 27 ILE CA C 13 62.004 0.000 . . . . . . A 27 ILE CA . 34554 1 297 . 1 . 1 27 27 ILE CB C 13 38.425 0.000 . . . . . . A 27 ILE CB . 34554 1 298 . 1 . 1 27 27 ILE CG1 C 13 27.922 0.064 . . . . . . A 27 ILE CG1 . 34554 1 299 . 1 . 1 27 27 ILE CG2 C 13 17.279 0.000 . . . . . . A 27 ILE CG2 . 34554 1 300 . 1 . 1 27 27 ILE CD1 C 13 12.019 0.021 . . . . . . A 27 ILE CD1 . 34554 1 301 . 1 . 1 27 27 ILE N N 15 119.380 0.000 . . . . . . A 27 ILE N . 34554 1 302 . 1 . 1 28 28 ASN H H 1 8.433 0.006 . . . . . . A 28 ASN H . 34554 1 303 . 1 . 1 28 28 ASN HA H 1 4.614 0.002 . . . . . . A 28 ASN HA . 34554 1 304 . 1 . 1 28 28 ASN HB2 H 1 2.423 0.004 . . . . . . A 28 ASN HB2 . 34554 1 305 . 1 . 1 28 28 ASN HB3 H 1 2.741 0.002 . . . . . . A 28 ASN HB3 . 34554 1 306 . 1 . 1 28 28 ASN HD21 H 1 7.607 0.002 . . . . . . A 28 ASN HD21 . 34554 1 307 . 1 . 1 28 28 ASN HD22 H 1 6.874 0.001 . . . . . . A 28 ASN HD22 . 34554 1 308 . 1 . 1 28 28 ASN CA C 13 52.555 0.000 . . . . . . A 28 ASN CA . 34554 1 309 . 1 . 1 28 28 ASN CB C 13 38.986 0.038 . . . . . . A 28 ASN CB . 34554 1 310 . 1 . 1 28 28 ASN N N 15 118.818 0.000 . . . . . . A 28 ASN N . 34554 1 stop_ save_