################################### # 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 19124 _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 $chemical_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-15N HSQC' . . . 19124 1 2 '3D 1H-15N NOESY' . . . 19124 1 3 '3D 1H-15N TOCSY' . . . 19124 1 4 '2D 1H-13C HSQC' . . . 19124 1 8 '2D 1H-1H NOESY' . . . 19124 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 1 1 ALA HA H 1 4.170 0.000 . . . . . A 1 ALA HA . 19124 1 2 . 1 1 1 1 ALA HB1 H 1 1.591 0.000 . . . . . A 1 ALA HB1 . 19124 1 3 . 1 1 1 1 ALA HB2 H 1 1.591 0.000 . . . . . A 1 ALA HB2 . 19124 1 4 . 1 1 1 1 ALA HB3 H 1 1.591 0.000 . . . . . A 1 ALA HB3 . 19124 1 5 . 1 1 1 1 ALA CA C 13 51.265 0.000 . . . . . A 1 ALA CA . 19124 1 6 . 1 1 1 1 ALA CB C 13 18.755 0.000 . . . . . A 1 ALA CB . 19124 1 7 . 1 1 2 2 ASP HA H 1 4.756 0.000 . . . . . A 2 ASP HA . 19124 1 8 . 1 1 2 2 ASP HB2 H 1 2.805 0.000 . . . . . A 2 ASP HB2 . 19124 1 9 . 1 1 2 2 ASP HB3 H 1 2.704 0.000 . . . . . A 2 ASP HB3 . 19124 1 10 . 1 1 2 2 ASP CB C 13 40.936 0.000 . . . . . A 2 ASP CB . 19124 1 11 . 1 1 3 3 ASP H H 1 8.502 0.000 . . . . . A 3 ASP H . 19124 1 12 . 1 1 3 3 ASP HA H 1 4.726 0.000 . . . . . A 3 ASP HA . 19124 1 13 . 1 1 3 3 ASP HB2 H 1 2.877 0.000 . . . . . A 3 ASP HB2 . 19124 1 14 . 1 1 3 3 ASP HB3 H 1 2.746 0.000 . . . . . A 3 ASP HB3 . 19124 1 15 . 1 1 3 3 ASP CA C 13 53.812 0.000 . . . . . A 3 ASP CA . 19124 1 16 . 1 1 3 3 ASP CB C 13 40.848 0.000 . . . . . A 3 ASP CB . 19124 1 17 . 1 1 3 3 ASP N N 15 123.145 0.000 . . . . . A 3 ASP N . 19124 1 18 . 1 1 4 4 ARG H H 1 8.524 0.000 . . . . . A 4 ARG H . 19124 1 19 . 1 1 4 4 ARG HA H 1 4.043 0.000 . . . . . A 4 ARG HA . 19124 1 20 . 1 1 4 4 ARG HB2 H 1 1.877 0.000 . . . . . A 4 ARG HB2 . 19124 1 21 . 1 1 4 4 ARG HB3 H 1 1.982 0.000 . . . . . A 4 ARG HB3 . 19124 1 22 . 1 1 4 4 ARG HG2 H 1 1.635 0.000 . . . . . A 4 ARG HG2 . 19124 1 23 . 1 1 4 4 ARG HG3 H 1 1.726 0.000 . . . . . A 4 ARG HG3 . 19124 1 24 . 1 1 4 4 ARG HD2 H 1 3.228 0.000 . . . . . A 4 ARG HD2 . 19124 1 25 . 1 1 4 4 ARG HD3 H 1 3.228 0.000 . . . . . A 4 ARG HD3 . 19124 1 26 . 1 1 4 4 ARG HE H 1 7.488 0.000 . . . . . A 4 ARG HE . 19124 1 27 . 1 1 4 4 ARG CA C 13 58.945 0.000 . . . . . A 4 ARG CA . 19124 1 28 . 1 1 4 4 ARG CB C 13 29.658 0.000 . . . . . A 4 ARG CB . 19124 1 29 . 1 1 4 4 ARG CG C 13 26.741 0.000 . . . . . A 4 ARG CG . 19124 1 30 . 1 1 4 4 ARG CD C 13 42.750 0.000 . . . . . A 4 ARG CD . 19124 1 31 . 1 1 4 4 ARG N N 15 121.446 0.000 . . . . . A 4 ARG N . 19124 1 32 . 1 1 4 4 ARG NE N 15 107.440 0.000 . . . . . A 4 ARG NE . 19124 1 33 . 1 1 5 5 CYS H H 1 8.465 0.000 . . . . . A 5 CYS H . 19124 1 34 . 1 1 5 5 CYS HA H 1 4.675 0.000 . . . . . A 5 CYS HA . 19124 1 35 . 1 1 5 5 CYS HB2 H 1 3.267 0.000 . . . . . A 5 CYS HB2 . 19124 1 36 . 1 1 5 5 CYS HB3 H 1 3.140 0.000 . . . . . A 5 CYS HB3 . 19124 1 37 . 1 1 5 5 CYS CA C 13 56.737 0.000 . . . . . A 5 CYS CA . 19124 1 38 . 1 1 5 5 CYS CB C 13 36.976 0.000 . . . . . A 5 CYS CB . 19124 1 39 . 1 1 5 5 CYS N N 15 118.368 0.000 . . . . . A 5 CYS N . 19124 1 40 . 1 1 6 6 GLU H H 1 8.501 0.000 . . . . . A 6 GLU H . 19124 1 41 . 1 1 6 6 GLU HA H 1 4.009 0.000 . . . . . A 6 GLU HA . 19124 1 42 . 1 1 6 6 GLU HB2 H 1 2.120 0.000 . . . . . A 6 GLU HB2 . 19124 1 43 . 1 1 6 6 GLU HB3 H 1 2.120 0.000 . . . . . A 6 GLU HB3 . 19124 1 44 . 1 1 6 6 GLU HG2 H 1 2.368 0.000 . . . . . A 6 GLU HG2 . 19124 1 45 . 1 1 6 6 GLU HG3 H 1 2.368 0.000 . . . . . A 6 GLU HG3 . 19124 1 46 . 1 1 6 6 GLU CA C 13 59.515 0.000 . . . . . A 6 GLU CA . 19124 1 47 . 1 1 6 6 GLU CB C 13 28.445 0.000 . . . . . A 6 GLU CB . 19124 1 48 . 1 1 6 6 GLU CG C 13 35.653 0.000 . . . . . A 6 GLU CG . 19124 1 49 . 1 1 6 6 GLU N N 15 121.562 0.000 . . . . . A 6 GLU N . 19124 1 50 . 1 1 7 7 ARG H H 1 8.073 0.000 . . . . . A 7 ARG H . 19124 1 51 . 1 1 7 7 ARG HA H 1 4.131 0.000 . . . . . A 7 ARG HA . 19124 1 52 . 1 1 7 7 ARG HB2 H 1 1.926 0.000 . . . . . A 7 ARG HB2 . 19124 1 53 . 1 1 7 7 ARG HB3 H 1 1.985 0.000 . . . . . A 7 ARG HB3 . 19124 1 54 . 1 1 7 7 ARG HG2 H 1 1.821 0.000 . . . . . A 7 ARG HG2 . 19124 1 55 . 1 1 7 7 ARG HG3 H 1 1.706 0.000 . . . . . A 7 ARG HG3 . 19124 1 56 . 1 1 7 7 ARG HD2 H 1 3.286 0.000 . . . . . A 7 ARG HD2 . 19124 1 57 . 1 1 7 7 ARG HD3 H 1 3.247 0.000 . . . . . A 7 ARG HD3 . 19124 1 58 . 1 1 7 7 ARG HE H 1 7.432 0.000 . . . . . A 7 ARG HE . 19124 1 59 . 1 1 7 7 ARG CA C 13 56.178 0.000 . . . . . A 7 ARG CA . 19124 1 60 . 1 1 7 7 ARG CB C 13 29.463 0.000 . . . . . A 7 ARG CB . 19124 1 61 . 1 1 7 7 ARG CG C 13 27.193 0.000 . . . . . A 7 ARG CG . 19124 1 62 . 1 1 7 7 ARG CD C 13 42.727 0.000 . . . . . A 7 ARG CD . 19124 1 63 . 1 1 7 7 ARG N N 15 117.167 0.000 . . . . . A 7 ARG N . 19124 1 64 . 1 1 7 7 ARG NE N 15 107.824 0.000 . . . . . A 7 ARG NE . 19124 1 65 . 1 1 8 8 MET H H 1 8.120 0.000 . . . . . A 8 MET H . 19124 1 66 . 1 1 8 8 MET HA H 1 4.325 0.000 . . . . . A 8 MET HA . 19124 1 67 . 1 1 8 8 MET HB2 H 1 2.429 0.000 . . . . . A 8 MET HB2 . 19124 1 68 . 1 1 8 8 MET HB3 H 1 2.429 0.000 . . . . . A 8 MET HB3 . 19124 1 69 . 1 1 8 8 MET HG2 H 1 2.809 0.000 . . . . . A 8 MET HG2 . 19124 1 70 . 1 1 8 8 MET HG3 H 1 2.685 0.000 . . . . . A 8 MET HG3 . 19124 1 71 . 1 1 8 8 MET CA C 13 57.991 0.000 . . . . . A 8 MET CA . 19124 1 72 . 1 1 8 8 MET CB C 13 32.167 0.000 . . . . . A 8 MET CB . 19124 1 73 . 1 1 8 8 MET CG C 13 31.499 0.000 . . . . . A 8 MET CG . 19124 1 74 . 1 1 8 8 MET N N 15 118.916 0.000 . . . . . A 8 MET N . 19124 1 75 . 1 1 9 9 CYS H H 1 8.136 0.000 . . . . . A 9 CYS H . 19124 1 76 . 1 1 9 9 CYS HA H 1 5.170 0.000 . . . . . A 9 CYS HA . 19124 1 77 . 1 1 9 9 CYS HB2 H 1 3.462 0.000 . . . . . A 9 CYS HB2 . 19124 1 78 . 1 1 9 9 CYS HB3 H 1 3.041 0.000 . . . . . A 9 CYS HB3 . 19124 1 79 . 1 1 9 9 CYS CA C 13 53.529 0.000 . . . . . A 9 CYS CA . 19124 1 80 . 1 1 9 9 CYS CB C 13 37.987 0.000 . . . . . A 9 CYS CB . 19124 1 81 . 1 1 9 9 CYS N N 15 114.907 0.000 . . . . . A 9 CYS N . 19124 1 82 . 1 1 10 10 GLN H H 1 7.736 0.000 . . . . . A 10 GLN H . 19124 1 83 . 1 1 10 10 GLN HA H 1 4.117 0.000 . . . . . A 10 GLN HA . 19124 1 84 . 1 1 10 10 GLN HB2 H 1 2.286 0.000 . . . . . A 10 GLN HB2 . 19124 1 85 . 1 1 10 10 GLN HB3 H 1 2.354 0.000 . . . . . A 10 GLN HB3 . 19124 1 86 . 1 1 10 10 GLN HG2 H 1 2.575 0.000 . . . . . A 10 GLN HG2 . 19124 1 87 . 1 1 10 10 GLN HG3 H 1 2.662 0.000 . . . . . A 10 GLN HG3 . 19124 1 88 . 1 1 10 10 GLN HE21 H 1 7.604 0.000 . . . . . A 10 GLN HE21 . 19124 1 89 . 1 1 10 10 GLN HE22 H 1 6.929 0.000 . . . . . A 10 GLN HE22 . 19124 1 90 . 1 1 10 10 GLN CA C 13 57.534 0.000 . . . . . A 10 GLN CA . 19124 1 91 . 1 1 10 10 GLN CB C 13 27.501 0.000 . . . . . A 10 GLN CB . 19124 1 92 . 1 1 10 10 GLN CG C 13 32.844 0.000 . . . . . A 10 GLN CG . 19124 1 93 . 1 1 10 10 GLN N N 15 120.125 0.000 . . . . . A 10 GLN N . 19124 1 94 . 1 1 10 10 GLN NE2 N 15 111.544 0.000 . . . . . A 10 GLN NE2 . 19124 1 95 . 1 1 11 11 ARG H H 1 7.679 0.000 . . . . . A 11 ARG H . 19124 1 96 . 1 1 11 11 ARG HA H 1 4.125 0.000 . . . . . A 11 ARG HA . 19124 1 97 . 1 1 11 11 ARG HB2 H 1 1.636 0.000 . . . . . A 11 ARG HB2 . 19124 1 98 . 1 1 11 11 ARG HB3 H 1 1.727 0.000 . . . . . A 11 ARG HB3 . 19124 1 99 . 1 1 11 11 ARG HG2 H 1 1.310 0.000 . . . . . A 11 ARG HG2 . 19124 1 100 . 1 1 11 11 ARG HG3 H 1 0.658 0.000 . . . . . A 11 ARG HG3 . 19124 1 101 . 1 1 11 11 ARG HD2 H 1 3.032 0.000 . . . . . A 11 ARG HD2 . 19124 1 102 . 1 1 11 11 ARG HD3 H 1 3.032 0.000 . . . . . A 11 ARG HD3 . 19124 1 103 . 1 1 11 11 ARG HE H 1 6.946 0.000 . . . . . A 11 ARG HE . 19124 1 104 . 1 1 11 11 ARG CA C 13 58.646 0.000 . . . . . A 11 ARG CA . 19124 1 105 . 1 1 11 11 ARG CB C 13 28.634 0.000 . . . . . A 11 ARG CB . 19124 1 106 . 1 1 11 11 ARG CG C 13 25.043 0.000 . . . . . A 11 ARG CG . 19124 1 107 . 1 1 11 11 ARG CD C 13 42.769 0.000 . . . . . A 11 ARG CD . 19124 1 108 . 1 1 11 11 ARG N N 15 114.823 0.000 . . . . . A 11 ARG N . 19124 1 109 . 1 1 11 11 ARG NE N 15 107.640 0.000 . . . . . A 11 ARG NE . 19124 1 110 . 1 1 12 12 TYR H H 1 7.405 0.000 . . . . . A 12 TYR H . 19124 1 111 . 1 1 12 12 TYR HA H 1 4.574 0.000 . . . . . A 12 TYR HA . 19124 1 112 . 1 1 12 12 TYR HB2 H 1 3.024 0.000 . . . . . A 12 TYR HB2 . 19124 1 113 . 1 1 12 12 TYR HB3 H 1 2.859 0.000 . . . . . A 12 TYR HB3 . 19124 1 114 . 1 1 12 12 TYR HD1 H 1 7.358 0.000 . . . . . A 12 TYR HD1 . 19124 1 115 . 1 1 12 12 TYR HD2 H 1 7.358 0.000 . . . . . A 12 TYR HD2 . 19124 1 116 . 1 1 12 12 TYR HE1 H 1 6.983 0.000 . . . . . A 12 TYR HE1 . 19124 1 117 . 1 1 12 12 TYR HE2 H 1 6.983 0.000 . . . . . A 12 TYR HE2 . 19124 1 118 . 1 1 12 12 TYR CA C 13 57.663 0.000 . . . . . A 12 TYR CA . 19124 1 119 . 1 1 12 12 TYR CB C 13 37.055 0.000 . . . . . A 12 TYR CB . 19124 1 120 . 1 1 12 12 TYR N N 15 119.718 0.000 . . . . . A 12 TYR N . 19124 1 121 . 1 1 13 13 HIS HB2 H 1 3.435 0.000 . . . . . A 13 HIS HB2 . 19124 1 122 . 1 1 13 13 HIS HB3 H 1 3.300 0.000 . . . . . A 13 HIS HB3 . 19124 1 123 . 1 1 13 13 HIS CB C 13 28.878 0.000 . . . . . A 13 HIS CB . 19124 1 124 . 1 1 14 14 ASP H H 1 8.501 0.000 . . . . . A 14 ASP H . 19124 1 125 . 1 1 14 14 ASP HA H 1 4.770 0.000 . . . . . A 14 ASP HA . 19124 1 126 . 1 1 14 14 ASP HB2 H 1 2.897 0.000 . . . . . A 14 ASP HB2 . 19124 1 127 . 1 1 14 14 ASP HB3 H 1 2.809 0.000 . . . . . A 14 ASP HB3 . 19124 1 128 . 1 1 14 14 ASP CB C 13 42.593 0.000 . . . . . A 14 ASP CB . 19124 1 129 . 1 1 14 14 ASP N N 15 121.456 0.000 . . . . . A 14 ASP N . 19124 1 130 . 1 1 15 15 ARG H H 1 8.975 0.000 . . . . . A 15 ARG H . 19124 1 131 . 1 1 15 15 ARG HA H 1 4.014 0.000 . . . . . A 15 ARG HA . 19124 1 132 . 1 1 15 15 ARG HB2 H 1 2.022 0.000 . . . . . A 15 ARG HB2 . 19124 1 133 . 1 1 15 15 ARG HB3 H 1 1.978 0.000 . . . . . A 15 ARG HB3 . 19124 1 134 . 1 1 15 15 ARG HG2 H 1 1.856 0.000 . . . . . A 15 ARG HG2 . 19124 1 135 . 1 1 15 15 ARG HG3 H 1 1.770 0.000 . . . . . A 15 ARG HG3 . 19124 1 136 . 1 1 15 15 ARG HD2 H 1 3.330 0.000 . . . . . A 15 ARG HD2 . 19124 1 137 . 1 1 15 15 ARG HD3 H 1 3.330 0.000 . . . . . A 15 ARG HD3 . 19124 1 138 . 1 1 15 15 ARG CA C 13 59.230 0.000 . . . . . A 15 ARG CA . 19124 1 139 . 1 1 15 15 ARG CB C 13 29.636 0.000 . . . . . A 15 ARG CB . 19124 1 140 . 1 1 15 15 ARG CG C 13 26.757 0.000 . . . . . A 15 ARG CG . 19124 1 141 . 1 1 15 15 ARG CD C 13 42.791 0.000 . . . . . A 15 ARG CD . 19124 1 142 . 1 1 15 15 ARG N N 15 126.394 0.000 . . . . . A 15 ARG N . 19124 1 143 . 1 1 16 16 ARG H H 1 8.436 0.000 . . . . . A 16 ARG H . 19124 1 144 . 1 1 16 16 ARG HA H 1 4.102 0.000 . . . . . A 16 ARG HA . 19124 1 145 . 1 1 16 16 ARG HB2 H 1 2.024 0.000 . . . . . A 16 ARG HB2 . 19124 1 146 . 1 1 16 16 ARG HB3 H 1 2.024 0.000 . . . . . A 16 ARG HB3 . 19124 1 147 . 1 1 16 16 ARG HG2 H 1 1.768 0.000 . . . . . A 16 ARG HG2 . 19124 1 148 . 1 1 16 16 ARG HG3 H 1 1.633 0.000 . . . . . A 16 ARG HG3 . 19124 1 149 . 1 1 16 16 ARG HD2 H 1 3.303 0.000 . . . . . A 16 ARG HD2 . 19124 1 150 . 1 1 16 16 ARG HD3 H 1 3.303 0.000 . . . . . A 16 ARG HD3 . 19124 1 151 . 1 1 16 16 ARG CA C 13 59.020 0.000 . . . . . A 16 ARG CA . 19124 1 152 . 1 1 16 16 ARG CB C 13 28.892 0.000 . . . . . A 16 ARG CB . 19124 1 153 . 1 1 16 16 ARG CG C 13 26.760 0.000 . . . . . A 16 ARG CG . 19124 1 154 . 1 1 16 16 ARG CD C 13 42.769 0.000 . . . . . A 16 ARG CD . 19124 1 155 . 1 1 16 16 ARG N N 15 120.362 0.000 . . . . . A 16 ARG N . 19124 1 156 . 1 1 17 17 GLU H H 1 8.245 0.000 . . . . . A 17 GLU H . 19124 1 157 . 1 1 17 17 GLU HA H 1 3.912 0.000 . . . . . A 17 GLU HA . 19124 1 158 . 1 1 17 17 GLU HB2 H 1 1.868 0.000 . . . . . A 17 GLU HB2 . 19124 1 159 . 1 1 17 17 GLU HB3 H 1 2.131 0.000 . . . . . A 17 GLU HB3 . 19124 1 160 . 1 1 17 17 GLU HG2 H 1 2.410 0.000 . . . . . A 17 GLU HG2 . 19124 1 161 . 1 1 17 17 GLU HG3 H 1 2.141 0.000 . . . . . A 17 GLU HG3 . 19124 1 162 . 1 1 17 17 GLU CA C 13 58.624 0.000 . . . . . A 17 GLU CA . 19124 1 163 . 1 1 17 17 GLU CB C 13 29.234 0.000 . . . . . A 17 GLU CB . 19124 1 164 . 1 1 17 17 GLU CG C 13 36.325 0.000 . . . . . A 17 GLU CG . 19124 1 165 . 1 1 17 17 GLU N N 15 120.565 0.000 . . . . . A 17 GLU N . 19124 1 166 . 1 1 18 18 LYS H H 1 8.768 0.000 . . . . . A 18 LYS H . 19124 1 167 . 1 1 18 18 LYS HA H 1 3.896 0.000 . . . . . A 18 LYS HA . 19124 1 168 . 1 1 18 18 LYS HB2 H 1 2.138 0.000 . . . . . A 18 LYS HB2 . 19124 1 169 . 1 1 18 18 LYS HB3 H 1 1.885 0.000 . . . . . A 18 LYS HB3 . 19124 1 170 . 1 1 18 18 LYS HG2 H 1 1.637 0.000 . . . . . A 18 LYS HG2 . 19124 1 171 . 1 1 18 18 LYS HG3 H 1 1.583 0.000 . . . . . A 18 LYS HG3 . 19124 1 172 . 1 1 18 18 LYS HD2 H 1 1.856 0.000 . . . . . A 18 LYS HD2 . 19124 1 173 . 1 1 18 18 LYS HD3 H 1 1.856 0.000 . . . . . A 18 LYS HD3 . 19124 1 174 . 1 1 18 18 LYS HE2 H 1 3.027 0.000 . . . . . A 18 LYS HE2 . 19124 1 175 . 1 1 18 18 LYS HE3 H 1 3.027 0.000 . . . . . A 18 LYS HE3 . 19124 1 176 . 1 1 18 18 LYS CA C 13 60.212 0.000 . . . . . A 18 LYS CA . 19124 1 177 . 1 1 18 18 LYS CB C 13 31.447 0.000 . . . . . A 18 LYS CB . 19124 1 178 . 1 1 18 18 LYS CG C 13 24.353 0.000 . . . . . A 18 LYS CG . 19124 1 179 . 1 1 18 18 LYS CD C 13 28.760 0.000 . . . . . A 18 LYS CD . 19124 1 180 . 1 1 18 18 LYS CE C 13 41.428 0.000 . . . . . A 18 LYS CE . 19124 1 181 . 1 1 18 18 LYS N N 15 121.316 0.000 . . . . . A 18 LYS N . 19124 1 182 . 1 1 19 19 LYS H H 1 8.070 0.000 . . . . . A 19 LYS H . 19124 1 183 . 1 1 19 19 LYS HA H 1 4.033 0.000 . . . . . A 19 LYS HA . 19124 1 184 . 1 1 19 19 LYS HB2 H 1 2.009 0.000 . . . . . A 19 LYS HB2 . 19124 1 185 . 1 1 19 19 LYS HB3 H 1 2.009 0.000 . . . . . A 19 LYS HB3 . 19124 1 186 . 1 1 19 19 LYS HG2 H 1 1.647 0.000 . . . . . A 19 LYS HG2 . 19124 1 187 . 1 1 19 19 LYS HG3 H 1 1.506 0.000 . . . . . A 19 LYS HG3 . 19124 1 188 . 1 1 19 19 LYS HD2 H 1 1.760 0.000 . . . . . A 19 LYS HD2 . 19124 1 189 . 1 1 19 19 LYS HD3 H 1 1.760 0.000 . . . . . A 19 LYS HD3 . 19124 1 190 . 1 1 19 19 LYS HE2 H 1 3.055 0.000 . . . . . A 19 LYS HE2 . 19124 1 191 . 1 1 19 19 LYS HE3 H 1 3.055 0.000 . . . . . A 19 LYS HE3 . 19124 1 192 . 1 1 19 19 LYS CB C 13 31.579 0.000 . . . . . A 19 LYS CB . 19124 1 193 . 1 1 19 19 LYS CG C 13 24.511 0.000 . . . . . A 19 LYS CG . 19124 1 194 . 1 1 19 19 LYS CD C 13 28.760 0.000 . . . . . A 19 LYS CD . 19124 1 195 . 1 1 19 19 LYS CE C 13 41.428 0.000 . . . . . A 19 LYS CE . 19124 1 196 . 1 1 19 19 LYS N N 15 119.130 0.000 . . . . . A 19 LYS N . 19124 1 197 . 1 1 20 20 GLN H H 1 7.893 0.000 . . . . . A 20 GLN H . 19124 1 198 . 1 1 20 20 GLN HA H 1 4.078 0.000 . . . . . A 20 GLN HA . 19124 1 199 . 1 1 20 20 GLN HB2 H 1 2.159 0.000 . . . . . A 20 GLN HB2 . 19124 1 200 . 1 1 20 20 GLN HB3 H 1 2.093 0.000 . . . . . A 20 GLN HB3 . 19124 1 201 . 1 1 20 20 GLN HG2 H 1 2.437 0.000 . . . . . A 20 GLN HG2 . 19124 1 202 . 1 1 20 20 GLN HG3 H 1 2.437 0.000 . . . . . A 20 GLN HG3 . 19124 1 203 . 1 1 20 20 GLN HE21 H 1 7.468 0.000 . . . . . A 20 GLN HE21 . 19124 1 204 . 1 1 20 20 GLN HE22 H 1 6.912 0.000 . . . . . A 20 GLN HE22 . 19124 1 205 . 1 1 20 20 GLN CA C 13 58.100 0.000 . . . . . A 20 GLN CA . 19124 1 206 . 1 1 20 20 GLN CB C 13 27.577 0.000 . . . . . A 20 GLN CB . 19124 1 207 . 1 1 20 20 GLN CG C 13 32.986 0.000 . . . . . A 20 GLN CG . 19124 1 208 . 1 1 20 20 GLN N N 15 118.825 0.000 . . . . . A 20 GLN N . 19124 1 209 . 1 1 20 20 GLN NE2 N 15 111.527 0.000 . . . . . A 20 GLN NE2 . 19124 1 210 . 1 1 21 21 CYS H H 1 7.992 0.000 . . . . . A 21 CYS H . 19124 1 211 . 1 1 21 21 CYS HA H 1 4.232 0.000 . . . . . A 21 CYS HA . 19124 1 212 . 1 1 21 21 CYS HB2 H 1 3.465 0.000 . . . . . A 21 CYS HB2 . 19124 1 213 . 1 1 21 21 CYS HB3 H 1 2.851 0.000 . . . . . A 21 CYS HB3 . 19124 1 214 . 1 1 21 21 CYS CA C 13 59.017 0.000 . . . . . A 21 CYS CA . 19124 1 215 . 1 1 21 21 CYS CB C 13 36.741 0.000 . . . . . A 21 CYS CB . 19124 1 216 . 1 1 21 21 CYS N N 15 120.856 0.000 . . . . . A 21 CYS N . 19124 1 217 . 1 1 22 22 MET H H 1 8.673 0.000 . . . . . A 22 MET H . 19124 1 218 . 1 1 22 22 MET HA H 1 4.290 0.000 . . . . . A 22 MET HA . 19124 1 219 . 1 1 22 22 MET HB2 H 1 2.285 0.000 . . . . . A 22 MET HB2 . 19124 1 220 . 1 1 22 22 MET HB3 H 1 2.135 0.000 . . . . . A 22 MET HB3 . 19124 1 221 . 1 1 22 22 MET HG2 H 1 2.647 0.000 . . . . . A 22 MET HG2 . 19124 1 222 . 1 1 22 22 MET HG3 H 1 2.803 0.000 . . . . . A 22 MET HG3 . 19124 1 223 . 1 1 22 22 MET CA C 13 56.986 0.000 . . . . . A 22 MET CA . 19124 1 224 . 1 1 22 22 MET CB C 13 30.725 0.000 . . . . . A 22 MET CB . 19124 1 225 . 1 1 22 22 MET CG C 13 32.012 0.000 . . . . . A 22 MET CG . 19124 1 226 . 1 1 22 22 MET N N 15 121.200 0.000 . . . . . A 22 MET N . 19124 1 227 . 1 1 23 23 LYS H H 1 8.128 0.000 . . . . . A 23 LYS H . 19124 1 228 . 1 1 23 23 LYS HA H 1 4.190 0.000 . . . . . A 23 LYS HA . 19124 1 229 . 1 1 23 23 LYS HB2 H 1 2.007 0.000 . . . . . A 23 LYS HB2 . 19124 1 230 . 1 1 23 23 LYS HB3 H 1 2.007 0.000 . . . . . A 23 LYS HB3 . 19124 1 231 . 1 1 23 23 LYS HG2 H 1 1.657 0.000 . . . . . A 23 LYS HG2 . 19124 1 232 . 1 1 23 23 LYS HG3 H 1 1.566 0.000 . . . . . A 23 LYS HG3 . 19124 1 233 . 1 1 23 23 LYS HD2 H 1 1.751 0.000 . . . . . A 23 LYS HD2 . 19124 1 234 . 1 1 23 23 LYS HD3 H 1 1.751 0.000 . . . . . A 23 LYS HD3 . 19124 1 235 . 1 1 23 23 LYS HE2 H 1 3.049 0.000 . . . . . A 23 LYS HE2 . 19124 1 236 . 1 1 23 23 LYS HE3 H 1 3.049 0.000 . . . . . A 23 LYS HE3 . 19124 1 237 . 1 1 23 23 LYS CA C 13 58.745 0.000 . . . . . A 23 LYS CA . 19124 1 238 . 1 1 23 23 LYS CB C 13 31.720 0.000 . . . . . A 23 LYS CB . 19124 1 239 . 1 1 23 23 LYS CG C 13 24.461 0.000 . . . . . A 23 LYS CG . 19124 1 240 . 1 1 23 23 LYS CD C 13 28.745 0.000 . . . . . A 23 LYS CD . 19124 1 241 . 1 1 23 23 LYS CE C 13 41.450 0.000 . . . . . A 23 LYS CE . 19124 1 242 . 1 1 23 23 LYS N N 15 120.853 0.000 . . . . . A 23 LYS N . 19124 1 243 . 1 1 24 24 GLY H H 1 7.895 0.000 . . . . . A 24 GLY H . 19124 1 244 . 1 1 24 24 GLY HA2 H 1 3.914 0.000 . . . . . A 24 GLY HA2 . 19124 1 245 . 1 1 24 24 GLY HA3 H 1 4.144 0.000 . . . . . A 24 GLY HA3 . 19124 1 246 . 1 1 24 24 GLY CA C 13 45.441 0.000 . . . . . A 24 GLY CA . 19124 1 247 . 1 1 24 24 GLY N N 15 104.975 0.000 . . . . . A 24 GLY N . 19124 1 248 . 1 1 25 25 CYS H H 1 7.862 0.000 . . . . . A 25 CYS H . 19124 1 249 . 1 1 25 25 CYS HA H 1 4.488 0.000 . . . . . A 25 CYS HA . 19124 1 250 . 1 1 25 25 CYS HB2 H 1 3.264 0.000 . . . . . A 25 CYS HB2 . 19124 1 251 . 1 1 25 25 CYS HB3 H 1 3.442 0.000 . . . . . A 25 CYS HB3 . 19124 1 252 . 1 1 25 25 CYS CA C 13 56.480 0.000 . . . . . A 25 CYS CA . 19124 1 253 . 1 1 25 25 CYS CB C 13 40.435 0.000 . . . . . A 25 CYS CB . 19124 1 254 . 1 1 25 25 CYS N N 15 119.579 0.000 . . . . . A 25 CYS N . 19124 1 255 . 1 1 26 26 ARG H H 1 8.298 0.000 . . . . . A 26 ARG H . 19124 1 256 . 1 1 26 26 ARG HA H 1 4.290 0.000 . . . . . A 26 ARG HA . 19124 1 257 . 1 1 26 26 ARG HB2 H 1 1.681 0.000 . . . . . A 26 ARG HB2 . 19124 1 258 . 1 1 26 26 ARG HB3 H 1 1.740 0.000 . . . . . A 26 ARG HB3 . 19124 1 259 . 1 1 26 26 ARG HG2 H 1 1.514 0.000 . . . . . A 26 ARG HG2 . 19124 1 260 . 1 1 26 26 ARG HG3 H 1 1.566 0.000 . . . . . A 26 ARG HG3 . 19124 1 261 . 1 1 26 26 ARG HD2 H 1 3.174 0.000 . . . . . A 26 ARG HD2 . 19124 1 262 . 1 1 26 26 ARG HD3 H 1 3.174 0.000 . . . . . A 26 ARG HD3 . 19124 1 263 . 1 1 26 26 ARG HE H 1 7.282 0.000 . . . . . A 26 ARG HE . 19124 1 264 . 1 1 26 26 ARG CA C 13 56.637 0.000 . . . . . A 26 ARG CA . 19124 1 265 . 1 1 26 26 ARG CB C 13 30.129 0.000 . . . . . A 26 ARG CB . 19124 1 266 . 1 1 26 26 ARG CG C 13 26.610 0.000 . . . . . A 26 ARG CG . 19124 1 267 . 1 1 26 26 ARG CD C 13 42.727 0.000 . . . . . A 26 ARG CD . 19124 1 268 . 1 1 26 26 ARG N N 15 121.480 0.000 . . . . . A 26 ARG N . 19124 1 269 . 1 1 26 26 ARG NE N 15 108.044 0.000 . . . . . A 26 ARG NE . 19124 1 270 . 1 1 27 27 TYR H H 1 8.016 0.000 . . . . . A 27 TYR H . 19124 1 271 . 1 1 27 27 TYR HA H 1 4.749 0.000 . . . . . A 27 TYR HA . 19124 1 272 . 1 1 27 27 TYR HB2 H 1 3.301 0.000 . . . . . A 27 TYR HB2 . 19124 1 273 . 1 1 27 27 TYR HB3 H 1 3.012 0.000 . . . . . A 27 TYR HB3 . 19124 1 274 . 1 1 27 27 TYR HD1 H 1 7.275 0.000 . . . . . A 27 TYR HD1 . 19124 1 275 . 1 1 27 27 TYR HD2 H 1 7.275 0.000 . . . . . A 27 TYR HD2 . 19124 1 276 . 1 1 27 27 TYR HE1 H 1 6.933 0.000 . . . . . A 27 TYR HE1 . 19124 1 277 . 1 1 27 27 TYR HE2 H 1 6.933 0.000 . . . . . A 27 TYR HE2 . 19124 1 278 . 1 1 27 27 TYR CB C 13 38.326 0.000 . . . . . A 27 TYR CB . 19124 1 279 . 1 1 27 27 TYR N N 15 119.050 0.000 . . . . . A 27 TYR N . 19124 1 280 . 1 1 28 28 GLY H H 1 7.869 0.000 . . . . . A 28 GLY H . 19124 1 281 . 1 1 28 28 GLY HA2 H 1 3.890 0.000 . . . . . A 28 GLY HA2 . 19124 1 282 . 1 1 28 28 GLY HA3 H 1 3.890 0.000 . . . . . A 28 GLY HA3 . 19124 1 283 . 1 1 28 28 GLY CA C 13 45.757 0.000 . . . . . A 28 GLY CA . 19124 1 284 . 1 1 28 28 GLY N N 15 115.958 0.000 . . . . . A 28 GLY N . 19124 1 stop_ save_