################################### # 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 25917 _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-1H TOCSY' . . . 25917 1 2 '2D 1H-1H NOESY' . . . 25917 1 3 '2D 1H-15N HSQC' . . . 25917 1 4 '2D 1H-13C HSQC' . . . 25917 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 TYR HA H 1 4.389 0.000 . . . . . A 1 TYR HA . 25917 1 2 . 1 1 1 1 TYR HB2 H 1 3.240 0.000 . . . . . A 1 TYR HB2 . 25917 1 3 . 1 1 1 1 TYR HB3 H 1 3.293 0.002 . . . . . A 1 TYR HB3 . 25917 1 4 . 1 1 1 1 TYR CA C 13 54.341 0.000 . . . . . A 1 TYR CA . 25917 1 5 . 1 1 1 1 TYR CB C 13 35.812 0.000 . . . . . A 1 TYR CB . 25917 1 6 . 1 1 2 2 CYS H H 1 8.171 0.000 . . . . . A 2 CYS H . 25917 1 7 . 1 1 2 2 CYS HA H 1 5.094 0.001 . . . . . A 2 CYS HA . 25917 1 8 . 1 1 2 2 CYS HB2 H 1 2.952 0.000 . . . . . A 2 CYS HB2 . 25917 1 9 . 1 1 2 2 CYS HB3 H 1 3.195 0.000 . . . . . A 2 CYS HB3 . 25917 1 10 . 1 1 2 2 CYS CA C 13 51.805 0.000 . . . . . A 2 CYS CA . 25917 1 11 . 1 1 2 2 CYS CB C 13 40.451 0.019 . . . . . A 2 CYS CB . 25917 1 12 . 1 1 2 2 CYS N N 15 117.668 0.000 . . . . . A 2 CYS N . 25917 1 13 . 1 1 3 3 GLN H H 1 9.221 0.000 . . . . . A 3 GLN H . 25917 1 14 . 1 1 3 3 GLN HA H 1 4.517 0.000 . . . . . A 3 GLN HA . 25917 1 15 . 1 1 3 3 GLN HB2 H 1 2.195 0.000 . . . . . A 3 GLN HB2 . 25917 1 16 . 1 1 3 3 GLN HB3 H 1 2.365 0.000 . . . . . A 3 GLN HB3 . 25917 1 17 . 1 1 3 3 GLN HG2 H 1 2.120 0.095 . . . . . A 3 GLN HG2 . 25917 1 18 . 1 1 3 3 GLN HG3 H 1 2.773 0.000 . . . . . A 3 GLN HG3 . 25917 1 19 . 1 1 3 3 GLN HE21 H 1 7.251 0.000 . . . . . A 3 GLN HE21 . 25917 1 20 . 1 1 3 3 GLN HE22 H 1 8.788 0.000 . . . . . A 3 GLN HE22 . 25917 1 21 . 1 1 3 3 GLN CA C 13 52.011 0.000 . . . . . A 3 GLN CA . 25917 1 22 . 1 1 3 3 GLN CB C 13 28.970 0.000 . . . . . A 3 GLN CB . 25917 1 23 . 1 1 3 3 GLN CG C 13 30.694 1.201 . . . . . A 3 GLN CG . 25917 1 24 . 1 1 3 3 GLN N N 15 117.434 0.000 . . . . . A 3 GLN N . 25917 1 25 . 1 1 3 3 GLN NE2 N 15 112.742 0.023 . . . . . A 3 GLN NE2 . 25917 1 26 . 1 1 4 4 LYS H H 1 5.270 0.000 . . . . . A 4 LYS H . 25917 1 27 . 1 1 4 4 LYS HA H 1 3.708 0.000 . . . . . A 4 LYS HA . 25917 1 28 . 1 1 4 4 LYS HB2 H 1 -0.434 0.000 . . . . . A 4 LYS HB2 . 25917 1 29 . 1 1 4 4 LYS HB3 H 1 1.440 0.000 . . . . . A 4 LYS HB3 . 25917 1 30 . 1 1 4 4 LYS HG2 H 1 0.432 0.000 . . . . . A 4 LYS HG2 . 25917 1 31 . 1 1 4 4 LYS HG3 H 1 0.685 0.000 . . . . . A 4 LYS HG3 . 25917 1 32 . 1 1 4 4 LYS HD2 H 1 1.335 0.009 . . . . . A 4 LYS HD2 . 25917 1 33 . 1 1 4 4 LYS HD3 H 1 1.335 0.009 . . . . . A 4 LYS HD3 . 25917 1 34 . 1 1 4 4 LYS HE2 H 1 2.833 0.005 . . . . . A 4 LYS HE2 . 25917 1 35 . 1 1 4 4 LYS HE3 H 1 2.833 0.005 . . . . . A 4 LYS HE3 . 25917 1 36 . 1 1 4 4 LYS CA C 13 52.506 0.000 . . . . . A 4 LYS CA . 25917 1 37 . 1 1 4 4 LYS CB C 13 29.985 0.033 . . . . . A 4 LYS CB . 25917 1 38 . 1 1 4 4 LYS CG C 13 22.747 0.021 . . . . . A 4 LYS CG . 25917 1 39 . 1 1 4 4 LYS CD C 13 26.263 0.000 . . . . . A 4 LYS CD . 25917 1 40 . 1 1 4 4 LYS CE C 13 39.250 0.000 . . . . . A 4 LYS CE . 25917 1 41 . 1 1 5 5 TRP H H 1 7.941 0.000 . . . . . A 5 TRP H . 25917 1 42 . 1 1 5 5 TRP HA H 1 4.317 0.000 . . . . . A 5 TRP HA . 25917 1 43 . 1 1 5 5 TRP HB2 H 1 3.120 0.000 . . . . . A 5 TRP HB2 . 25917 1 44 . 1 1 5 5 TRP HB3 H 1 3.120 0.000 . . . . . A 5 TRP HB3 . 25917 1 45 . 1 1 5 5 TRP HD1 H 1 7.476 0.000 . . . . . A 5 TRP HD1 . 25917 1 46 . 1 1 5 5 TRP HE1 H 1 10.741 0.000 . . . . . A 5 TRP HE1 . 25917 1 47 . 1 1 5 5 TRP HE3 H 1 7.582 0.000 . . . . . A 5 TRP HE3 . 25917 1 48 . 1 1 5 5 TRP HZ2 H 1 7.550 0.005 . . . . . A 5 TRP HZ2 . 25917 1 49 . 1 1 5 5 TRP HZ3 H 1 7.180 0.002 . . . . . A 5 TRP HZ3 . 25917 1 50 . 1 1 5 5 TRP HH2 H 1 7.287 0.001 . . . . . A 5 TRP HH2 . 25917 1 51 . 1 1 5 5 TRP CA C 13 56.591 0.000 . . . . . A 5 TRP CA . 25917 1 52 . 1 1 5 5 TRP CB C 13 25.632 0.000 . . . . . A 5 TRP CB . 25917 1 53 . 1 1 5 5 TRP N N 15 118.577 0.000 . . . . . A 5 TRP N . 25917 1 54 . 1 1 5 5 TRP NE1 N 15 129.900 0.000 . . . . . A 5 TRP NE1 . 25917 1 55 . 1 1 6 6 MET H H 1 9.139 0.000 . . . . . A 6 MET H . 25917 1 56 . 1 1 6 6 MET HA H 1 3.924 0.000 . . . . . A 6 MET HA . 25917 1 57 . 1 1 6 6 MET HB2 H 1 0.624 0.005 . . . . . A 6 MET HB2 . 25917 1 58 . 1 1 6 6 MET HB3 H 1 1.379 0.004 . . . . . A 6 MET HB3 . 25917 1 59 . 1 1 6 6 MET HG2 H 1 1.775 0.014 . . . . . A 6 MET HG2 . 25917 1 60 . 1 1 6 6 MET HG3 H 1 1.951 0.000 . . . . . A 6 MET HG3 . 25917 1 61 . 1 1 6 6 MET CA C 13 53.883 0.000 . . . . . A 6 MET CA . 25917 1 62 . 1 1 6 6 MET CB C 13 27.846 0.000 . . . . . A 6 MET CB . 25917 1 63 . 1 1 6 6 MET CG C 13 24.596 0.019 . . . . . A 6 MET CG . 25917 1 64 . 1 1 6 6 MET N N 15 118.041 0.000 . . . . . A 6 MET N . 25917 1 65 . 1 1 7 7 TRP H H 1 8.676 0.000 . . . . . A 7 TRP H . 25917 1 66 . 1 1 7 7 TRP HA H 1 5.075 0.000 . . . . . A 7 TRP HA . 25917 1 67 . 1 1 7 7 TRP HB2 H 1 3.468 0.000 . . . . . A 7 TRP HB2 . 25917 1 68 . 1 1 7 7 TRP HB3 H 1 3.619 0.000 . . . . . A 7 TRP HB3 . 25917 1 69 . 1 1 7 7 TRP HD1 H 1 7.123 0.000 . . . . . A 7 TRP HD1 . 25917 1 70 . 1 1 7 7 TRP HE1 H 1 10.239 0.000 . . . . . A 7 TRP HE1 . 25917 1 71 . 1 1 7 7 TRP HE3 H 1 7.768 0.000 . . . . . A 7 TRP HE3 . 25917 1 72 . 1 1 7 7 TRP HZ2 H 1 7.633 0.000 . . . . . A 7 TRP HZ2 . 25917 1 73 . 1 1 7 7 TRP HZ3 H 1 7.253 0.005 . . . . . A 7 TRP HZ3 . 25917 1 74 . 1 1 7 7 TRP HH2 H 1 7.370 0.000 . . . . . A 7 TRP HH2 . 25917 1 75 . 1 1 7 7 TRP CA C 13 53.113 0.000 . . . . . A 7 TRP CA . 25917 1 76 . 1 1 7 7 TRP CB C 13 26.919 0.000 . . . . . A 7 TRP CB . 25917 1 77 . 1 1 7 7 TRP N N 15 121.757 0.000 . . . . . A 7 TRP N . 25917 1 78 . 1 1 7 7 TRP NE1 N 15 128.978 0.000 . . . . . A 7 TRP NE1 . 25917 1 79 . 1 1 8 8 THR H H 1 8.533 0.000 . . . . . A 8 THR H . 25917 1 80 . 1 1 8 8 THR HA H 1 4.576 0.000 . . . . . A 8 THR HA . 25917 1 81 . 1 1 8 8 THR HB H 1 4.317 0.000 . . . . . A 8 THR HB . 25917 1 82 . 1 1 8 8 THR HG21 H 1 1.313 0.000 . . . . . A 8 THR HG21 . 25917 1 83 . 1 1 8 8 THR HG22 H 1 1.313 0.000 . . . . . A 8 THR HG22 . 25917 1 84 . 1 1 8 8 THR HG23 H 1 1.313 0.000 . . . . . A 8 THR HG23 . 25917 1 85 . 1 1 8 8 THR CA C 13 60.134 0.000 . . . . . A 8 THR CA . 25917 1 86 . 1 1 8 8 THR CB C 13 67.139 0.000 . . . . . A 8 THR CB . 25917 1 87 . 1 1 8 8 THR CG2 C 13 19.267 0.000 . . . . . A 8 THR CG2 . 25917 1 88 . 1 1 8 8 THR N N 15 112.611 0.000 . . . . . A 8 THR N . 25917 1 89 . 1 1 9 9 CYS H H 1 7.841 0.000 . . . . . A 9 CYS H . 25917 1 90 . 1 1 9 9 CYS HA H 1 5.198 0.000 . . . . . A 9 CYS HA . 25917 1 91 . 1 1 9 9 CYS HB2 H 1 3.340 0.000 . . . . . A 9 CYS HB2 . 25917 1 92 . 1 1 9 9 CYS HB3 H 1 3.440 0.000 . . . . . A 9 CYS HB3 . 25917 1 93 . 1 1 9 9 CYS CA C 13 50.915 0.000 . . . . . A 9 CYS CA . 25917 1 94 . 1 1 9 9 CYS CB C 13 45.428 0.000 . . . . . A 9 CYS CB . 25917 1 95 . 1 1 9 9 CYS N N 15 116.041 0.000 . . . . . A 9 CYS N . 25917 1 96 . 1 1 10 10 ASP H H 1 8.744 0.000 . . . . . A 10 ASP H . 25917 1 97 . 1 1 10 10 ASP HA H 1 4.433 0.000 . . . . . A 10 ASP HA . 25917 1 98 . 1 1 10 10 ASP HB2 H 1 3.218 0.000 . . . . . A 10 ASP HB2 . 25917 1 99 . 1 1 10 10 ASP HB3 H 1 3.218 0.000 . . . . . A 10 ASP HB3 . 25917 1 100 . 1 1 10 10 ASP CA C 13 51.222 0.000 . . . . . A 10 ASP CA . 25917 1 101 . 1 1 10 10 ASP CB C 13 37.016 0.000 . . . . . A 10 ASP CB . 25917 1 102 . 1 1 10 10 ASP N N 15 118.399 0.000 . . . . . A 10 ASP N . 25917 1 103 . 1 1 11 11 SER H H 1 8.424 0.000 . . . . . A 11 SER H . 25917 1 104 . 1 1 11 11 SER HA H 1 4.124 0.003 . . . . . A 11 SER HA . 25917 1 105 . 1 1 11 11 SER HB2 H 1 3.944 0.000 . . . . . A 11 SER HB2 . 25917 1 106 . 1 1 11 11 SER HB3 H 1 3.944 0.000 . . . . . A 11 SER HB3 . 25917 1 107 . 1 1 11 11 SER CA C 13 59.020 0.000 . . . . . A 11 SER CA . 25917 1 108 . 1 1 11 11 SER CB C 13 60.066 0.000 . . . . . A 11 SER CB . 25917 1 109 . 1 1 11 11 SER N N 15 112.253 0.000 . . . . . A 11 SER N . 25917 1 110 . 1 1 12 12 GLU H H 1 8.239 0.000 . . . . . A 12 GLU H . 25917 1 111 . 1 1 12 12 GLU HA H 1 4.481 0.000 . . . . . A 12 GLU HA . 25917 1 112 . 1 1 12 12 GLU HB2 H 1 2.051 0.000 . . . . . A 12 GLU HB2 . 25917 1 113 . 1 1 12 12 GLU HB3 H 1 2.172 0.000 . . . . . A 12 GLU HB3 . 25917 1 114 . 1 1 12 12 GLU HG2 H 1 2.427 0.000 . . . . . A 12 GLU HG2 . 25917 1 115 . 1 1 12 12 GLU HG3 H 1 2.427 0.000 . . . . . A 12 GLU HG3 . 25917 1 116 . 1 1 12 12 GLU CA C 13 53.836 0.000 . . . . . A 12 GLU CA . 25917 1 117 . 1 1 12 12 GLU CB C 13 26.863 0.002 . . . . . A 12 GLU CB . 25917 1 118 . 1 1 12 12 GLU CG C 13 30.915 0.000 . . . . . A 12 GLU CG . 25917 1 119 . 1 1 12 12 GLU N N 15 124.186 0.000 . . . . . A 12 GLU N . 25917 1 120 . 1 1 13 13 ARG H H 1 8.194 0.000 . . . . . A 13 ARG H . 25917 1 121 . 1 1 13 13 ARG HA H 1 4.557 0.000 . . . . . A 13 ARG HA . 25917 1 122 . 1 1 13 13 ARG HB2 H 1 1.820 0.000 . . . . . A 13 ARG HB2 . 25917 1 123 . 1 1 13 13 ARG HB3 H 1 1.820 0.000 . . . . . A 13 ARG HB3 . 25917 1 124 . 1 1 13 13 ARG HG2 H 1 1.440 0.000 . . . . . A 13 ARG HG2 . 25917 1 125 . 1 1 13 13 ARG HG3 H 1 1.636 0.000 . . . . . A 13 ARG HG3 . 25917 1 126 . 1 1 13 13 ARG HD2 H 1 3.071 0.000 . . . . . A 13 ARG HD2 . 25917 1 127 . 1 1 13 13 ARG HD3 H 1 3.221 0.000 . . . . . A 13 ARG HD3 . 25917 1 128 . 1 1 13 13 ARG HE H 1 7.056 0.000 . . . . . A 13 ARG HE . 25917 1 129 . 1 1 13 13 ARG CA C 13 51.992 0.000 . . . . . A 13 ARG CA . 25917 1 130 . 1 1 13 13 ARG CB C 13 26.776 0.000 . . . . . A 13 ARG CB . 25917 1 131 . 1 1 13 13 ARG CG C 13 24.115 0.024 . . . . . A 13 ARG CG . 25917 1 132 . 1 1 13 13 ARG CD C 13 41.008 0.026 . . . . . A 13 ARG CD . 25917 1 133 . 1 1 13 13 ARG N N 15 116.195 0.000 . . . . . A 13 ARG N . 25917 1 134 . 1 1 14 14 LYS H H 1 7.969 0.000 . . . . . A 14 LYS H . 25917 1 135 . 1 1 14 14 LYS HA H 1 4.405 0.000 . . . . . A 14 LYS HA . 25917 1 136 . 1 1 14 14 LYS HB2 H 1 1.773 0.000 . . . . . A 14 LYS HB2 . 25917 1 137 . 1 1 14 14 LYS HB3 H 1 1.923 0.000 . . . . . A 14 LYS HB3 . 25917 1 138 . 1 1 14 14 LYS HG2 H 1 1.475 0.008 . . . . . A 14 LYS HG2 . 25917 1 139 . 1 1 14 14 LYS HG3 H 1 1.706 0.005 . . . . . A 14 LYS HG3 . 25917 1 140 . 1 1 14 14 LYS HD2 H 1 3.087 0.004 . . . . . A 14 LYS HD2 . 25917 1 141 . 1 1 14 14 LYS HD3 H 1 3.087 0.004 . . . . . A 14 LYS HD3 . 25917 1 142 . 1 1 14 14 LYS HE2 H 1 3.082 0.000 . . . . . A 14 LYS HE2 . 25917 1 143 . 1 1 14 14 LYS HE3 H 1 3.082 0.000 . . . . . A 14 LYS HE3 . 25917 1 144 . 1 1 14 14 LYS HZ1 H 1 7.549 0.000 . . . . . A 14 LYS HZ1 . 25917 1 145 . 1 1 14 14 LYS HZ2 H 1 7.549 0.000 . . . . . A 14 LYS HZ2 . 25917 1 146 . 1 1 14 14 LYS HZ3 H 1 7.549 0.000 . . . . . A 14 LYS HZ3 . 25917 1 147 . 1 1 14 14 LYS CA C 13 53.159 0.000 . . . . . A 14 LYS CA . 25917 1 148 . 1 1 14 14 LYS CB C 13 31.014 0.020 . . . . . A 14 LYS CB . 25917 1 149 . 1 1 14 14 LYS CG C 13 26.469 0.001 . . . . . A 14 LYS CG . 25917 1 150 . 1 1 14 14 LYS CE C 13 39.385 0.000 . . . . . A 14 LYS CE . 25917 1 151 . 1 1 14 14 LYS N N 15 121.150 0.000 . . . . . A 14 LYS N . 25917 1 152 . 1 1 15 15 CYS H H 1 9.162 0.000 . . . . . A 15 CYS H . 25917 1 153 . 1 1 15 15 CYS HA H 1 4.937 0.001 . . . . . A 15 CYS HA . 25917 1 154 . 1 1 15 15 CYS HB2 H 1 2.534 0.000 . . . . . A 15 CYS HB2 . 25917 1 155 . 1 1 15 15 CYS HB3 H 1 3.013 0.007 . . . . . A 15 CYS HB3 . 25917 1 156 . 1 1 15 15 CYS CA C 13 53.093 0.000 . . . . . A 15 CYS CA . 25917 1 157 . 1 1 15 15 CYS CB C 13 38.004 0.000 . . . . . A 15 CYS CB . 25917 1 158 . 1 1 15 15 CYS N N 15 119.435 0.000 . . . . . A 15 CYS N . 25917 1 159 . 1 1 16 16 CYS H H 1 9.123 0.000 . . . . . A 16 CYS H . 25917 1 160 . 1 1 16 16 CYS HA H 1 4.555 0.000 . . . . . A 16 CYS HA . 25917 1 161 . 1 1 16 16 CYS HB2 H 1 2.393 0.000 . . . . . A 16 CYS HB2 . 25917 1 162 . 1 1 16 16 CYS HB3 H 1 3.376 0.002 . . . . . A 16 CYS HB3 . 25917 1 163 . 1 1 16 16 CYS CA C 13 51.362 0.000 . . . . . A 16 CYS CA . 25917 1 164 . 1 1 16 16 CYS CB C 13 37.233 0.070 . . . . . A 16 CYS CB . 25917 1 165 . 1 1 16 16 CYS N N 15 120.864 0.000 . . . . . A 16 CYS N . 25917 1 166 . 1 1 17 17 GLU H H 1 8.305 0.000 . . . . . A 17 GLU H . 25917 1 167 . 1 1 17 17 GLU HA H 1 4.083 0.000 . . . . . A 17 GLU HA . 25917 1 168 . 1 1 17 17 GLU HB2 H 1 2.025 0.000 . . . . . A 17 GLU HB2 . 25917 1 169 . 1 1 17 17 GLU HB3 H 1 2.082 0.000 . . . . . A 17 GLU HB3 . 25917 1 170 . 1 1 17 17 GLU HG2 H 1 2.432 0.000 . . . . . A 17 GLU HG2 . 25917 1 171 . 1 1 17 17 GLU HG3 H 1 2.432 0.000 . . . . . A 17 GLU HG3 . 25917 1 172 . 1 1 17 17 GLU CA C 13 54.840 0.000 . . . . . A 17 GLU CA . 25917 1 173 . 1 1 17 17 GLU CB C 13 25.898 0.042 . . . . . A 17 GLU CB . 25917 1 174 . 1 1 17 17 GLU CG C 13 31.093 0.000 . . . . . A 17 GLU CG . 25917 1 175 . 1 1 17 17 GLU N N 15 118.077 0.000 . . . . . A 17 GLU N . 25917 1 176 . 1 1 18 18 GLY H H 1 8.861 0.000 . . . . . A 18 GLY H . 25917 1 177 . 1 1 18 18 GLY HA2 H 1 4.298 0.000 . . . . . A 18 GLY HA2 . 25917 1 178 . 1 1 18 18 GLY HA3 H 1 3.706 0.000 . . . . . A 18 GLY HA3 . 25917 1 179 . 1 1 18 18 GLY CA C 13 42.012 0.000 . . . . . A 18 GLY CA . 25917 1 180 . 1 1 18 18 GLY N N 15 111.182 0.000 . . . . . A 18 GLY N . 25917 1 181 . 1 1 19 19 MET H H 1 7.528 0.000 . . . . . A 19 MET H . 25917 1 182 . 1 1 19 19 MET HA H 1 5.097 0.000 . . . . . A 19 MET HA . 25917 1 183 . 1 1 19 19 MET HB2 H 1 1.925 0.000 . . . . . A 19 MET HB2 . 25917 1 184 . 1 1 19 19 MET HB3 H 1 2.174 0.007 . . . . . A 19 MET HB3 . 25917 1 185 . 1 1 19 19 MET HG2 H 1 2.368 0.006 . . . . . A 19 MET HG2 . 25917 1 186 . 1 1 19 19 MET HG3 H 1 2.368 0.006 . . . . . A 19 MET HG3 . 25917 1 187 . 1 1 19 19 MET CA C 13 51.128 0.000 . . . . . A 19 MET CA . 25917 1 188 . 1 1 19 19 MET CB C 13 34.904 0.014 . . . . . A 19 MET CB . 25917 1 189 . 1 1 19 19 MET CG C 13 30.485 0.000 . . . . . A 19 MET CG . 25917 1 190 . 1 1 19 19 MET N N 15 117.827 0.000 . . . . . A 19 MET N . 25917 1 191 . 1 1 20 20 VAL H H 1 9.110 0.000 . . . . . A 20 VAL H . 25917 1 192 . 1 1 20 20 VAL HA H 1 4.473 0.000 . . . . . A 20 VAL HA . 25917 1 193 . 1 1 20 20 VAL HB H 1 1.939 0.000 . . . . . A 20 VAL HB . 25917 1 194 . 1 1 20 20 VAL HG11 H 1 0.856 0.000 . . . . . A 20 VAL HG11 . 25917 1 195 . 1 1 20 20 VAL HG12 H 1 0.856 0.000 . . . . . A 20 VAL HG12 . 25917 1 196 . 1 1 20 20 VAL HG13 H 1 0.856 0.000 . . . . . A 20 VAL HG13 . 25917 1 197 . 1 1 20 20 VAL HG21 H 1 0.856 0.000 . . . . . A 20 VAL HG21 . 25917 1 198 . 1 1 20 20 VAL HG22 H 1 0.856 0.000 . . . . . A 20 VAL HG22 . 25917 1 199 . 1 1 20 20 VAL HG23 H 1 0.856 0.000 . . . . . A 20 VAL HG23 . 25917 1 200 . 1 1 20 20 VAL CA C 13 56.451 0.000 . . . . . A 20 VAL CA . 25917 1 201 . 1 1 20 20 VAL CB C 13 32.117 0.000 . . . . . A 20 VAL CB . 25917 1 202 . 1 1 20 20 VAL CG1 C 13 18.088 0.000 . . . . . A 20 VAL CG1 . 25917 1 203 . 1 1 20 20 VAL N N 15 116.719 0.000 . . . . . A 20 VAL N . 25917 1 204 . 1 1 21 21 CYS H H 1 8.943 0.000 . . . . . A 21 CYS H . 25917 1 205 . 1 1 21 21 CYS HA H 1 4.808 0.000 . . . . . A 21 CYS HA . 25917 1 206 . 1 1 21 21 CYS HB2 H 1 2.854 0.000 . . . . . A 21 CYS HB2 . 25917 1 207 . 1 1 21 21 CYS HB3 H 1 3.337 0.000 . . . . . A 21 CYS HB3 . 25917 1 208 . 1 1 21 21 CYS CA C 13 52.509 0.000 . . . . . A 21 CYS CA . 25917 1 209 . 1 1 21 21 CYS CB C 13 37.078 0.028 . . . . . A 21 CYS CB . 25917 1 210 . 1 1 21 21 CYS N N 15 122.699 0.000 . . . . . A 21 CYS N . 25917 1 211 . 1 1 22 22 ARG H H 1 8.248 0.000 . . . . . A 22 ARG H . 25917 1 212 . 1 1 22 22 ARG HA H 1 4.522 0.000 . . . . . A 22 ARG HA . 25917 1 213 . 1 1 22 22 ARG HB2 H 1 1.591 0.000 . . . . . A 22 ARG HB2 . 25917 1 214 . 1 1 22 22 ARG HB3 H 1 1.736 0.000 . . . . . A 22 ARG HB3 . 25917 1 215 . 1 1 22 22 ARG HG2 H 1 1.479 0.000 . . . . . A 22 ARG HG2 . 25917 1 216 . 1 1 22 22 ARG HG3 H 1 1.559 0.002 . . . . . A 22 ARG HG3 . 25917 1 217 . 1 1 22 22 ARG HD2 H 1 3.129 0.000 . . . . . A 22 ARG HD2 . 25917 1 218 . 1 1 22 22 ARG HD3 H 1 3.256 0.000 . . . . . A 22 ARG HD3 . 25917 1 219 . 1 1 22 22 ARG HE H 1 7.243 0.001 . . . . . A 22 ARG HE . 25917 1 220 . 1 1 22 22 ARG CA C 13 52.576 0.000 . . . . . A 22 ARG CA . 25917 1 221 . 1 1 22 22 ARG CB C 13 33.792 6.612 . . . . . A 22 ARG CB . 25917 1 222 . 1 1 22 22 ARG CG C 13 26.398 0.000 . . . . . A 22 ARG CG . 25917 1 223 . 1 1 22 22 ARG N N 15 134.904 0.000 . . . . . A 22 ARG N . 25917 1 224 . 1 1 23 23 LEU H H 1 8.108 0.000 . . . . . A 23 LEU H . 25917 1 225 . 1 1 23 23 LEU HA H 1 3.723 0.005 . . . . . A 23 LEU HA . 25917 1 226 . 1 1 23 23 LEU HB2 H 1 1.027 0.005 . . . . . A 23 LEU HB2 . 25917 1 227 . 1 1 23 23 LEU HB3 H 1 2.153 0.000 . . . . . A 23 LEU HB3 . 25917 1 228 . 1 1 23 23 LEU HG H 1 1.384 0.008 . . . . . A 23 LEU HG . 25917 1 229 . 1 1 23 23 LEU HD11 H 1 0.808 0.000 . . . . . A 23 LEU HD11 . 25917 1 230 . 1 1 23 23 LEU HD12 H 1 0.808 0.000 . . . . . A 23 LEU HD12 . 25917 1 231 . 1 1 23 23 LEU HD13 H 1 0.808 0.000 . . . . . A 23 LEU HD13 . 25917 1 232 . 1 1 23 23 LEU HD21 H 1 0.808 0.000 . . . . . A 23 LEU HD21 . 25917 1 233 . 1 1 23 23 LEU HD22 H 1 0.808 0.000 . . . . . A 23 LEU HD22 . 25917 1 234 . 1 1 23 23 LEU HD23 H 1 0.808 0.000 . . . . . A 23 LEU HD23 . 25917 1 235 . 1 1 23 23 LEU CA C 13 58.762 0.000 . . . . . A 23 LEU CA . 25917 1 236 . 1 1 23 23 LEU CB C 13 37.343 0.019 . . . . . A 23 LEU CB . 25917 1 237 . 1 1 23 23 LEU CG C 13 24.734 0.000 . . . . . A 23 LEU CG . 25917 1 238 . 1 1 23 23 LEU CD1 C 13 20.593 0.000 . . . . . A 23 LEU CD1 . 25917 1 239 . 1 1 23 23 LEU N N 15 123.936 0.000 . . . . . A 23 LEU N . 25917 1 240 . 1 1 24 24 TRP H H 1 8.115 0.000 . . . . . A 24 TRP H . 25917 1 241 . 1 1 24 24 TRP HA H 1 5.319 0.000 . . . . . A 24 TRP HA . 25917 1 242 . 1 1 24 24 TRP HB2 H 1 2.698 0.000 . . . . . A 24 TRP HB2 . 25917 1 243 . 1 1 24 24 TRP HB3 H 1 3.002 0.004 . . . . . A 24 TRP HB3 . 25917 1 244 . 1 1 24 24 TRP HD1 H 1 7.063 0.000 . . . . . A 24 TRP HD1 . 25917 1 245 . 1 1 24 24 TRP HE1 H 1 10.235 0.000 . . . . . A 24 TRP HE1 . 25917 1 246 . 1 1 24 24 TRP HE3 H 1 7.793 0.816 . . . . . A 24 TRP HE3 . 25917 1 247 . 1 1 24 24 TRP HZ2 H 1 7.465 0.000 . . . . . A 24 TRP HZ2 . 25917 1 248 . 1 1 24 24 TRP HZ3 H 1 6.924 0.002 . . . . . A 24 TRP HZ3 . 25917 1 249 . 1 1 24 24 TRP HH2 H 1 7.641 0.010 . . . . . A 24 TRP HH2 . 25917 1 250 . 1 1 24 24 TRP CA C 13 53.633 0.000 . . . . . A 24 TRP CA . 25917 1 251 . 1 1 24 24 TRP CB C 13 29.503 0.028 . . . . . A 24 TRP CB . 25917 1 252 . 1 1 24 24 TRP N N 15 123.699 0.000 . . . . . A 24 TRP N . 25917 1 253 . 1 1 24 24 TRP NE1 N 15 129.418 0.000 . . . . . A 24 TRP NE1 . 25917 1 254 . 1 1 25 25 CYS H H 1 8.671 0.000 . . . . . A 25 CYS H . 25917 1 255 . 1 1 25 25 CYS HA H 1 4.915 0.000 . . . . . A 25 CYS HA . 25917 1 256 . 1 1 25 25 CYS HB2 H 1 3.174 0.006 . . . . . A 25 CYS HB2 . 25917 1 257 . 1 1 25 25 CYS HB3 H 1 3.388 0.004 . . . . . A 25 CYS HB3 . 25917 1 258 . 1 1 25 25 CYS CA C 13 53.656 0.000 . . . . . A 25 CYS CA . 25917 1 259 . 1 1 25 25 CYS CB C 13 37.264 0.030 . . . . . A 25 CYS CB . 25917 1 260 . 1 1 25 25 CYS N N 15 118.684 0.000 . . . . . A 25 CYS N . 25917 1 261 . 1 1 26 26 LYS H H 1 9.316 0.000 . . . . . A 26 LYS H . 25917 1 262 . 1 1 26 26 LYS HA H 1 4.973 0.000 . . . . . A 26 LYS HA . 25917 1 263 . 1 1 26 26 LYS HB2 H 1 1.731 0.000 . . . . . A 26 LYS HB2 . 25917 1 264 . 1 1 26 26 LYS HB3 H 1 2.035 0.000 . . . . . A 26 LYS HB3 . 25917 1 265 . 1 1 26 26 LYS HG2 H 1 1.479 0.000 . . . . . A 26 LYS HG2 . 25917 1 266 . 1 1 26 26 LYS HG3 H 1 1.615 0.000 . . . . . A 26 LYS HG3 . 25917 1 267 . 1 1 26 26 LYS HE2 H 1 2.830 0.001 . . . . . A 26 LYS HE2 . 25917 1 268 . 1 1 26 26 LYS HE3 H 1 2.830 0.001 . . . . . A 26 LYS HE3 . 25917 1 269 . 1 1 26 26 LYS HZ1 H 1 7.610 0.002 . . . . . A 26 LYS HZ1 . 25917 1 270 . 1 1 26 26 LYS HZ2 H 1 7.610 0.002 . . . . . A 26 LYS HZ2 . 25917 1 271 . 1 1 26 26 LYS HZ3 H 1 7.610 0.002 . . . . . A 26 LYS HZ3 . 25917 1 272 . 1 1 26 26 LYS CA C 13 52.104 0.000 . . . . . A 26 LYS CA . 25917 1 273 . 1 1 26 26 LYS CB C 13 32.887 0.014 . . . . . A 26 LYS CB . 25917 1 274 . 1 1 26 26 LYS CG C 13 24.038 0.027 . . . . . A 26 LYS CG . 25917 1 275 . 1 1 26 26 LYS CE C 13 39.115 0.000 . . . . . A 26 LYS CE . 25917 1 276 . 1 1 26 26 LYS N N 15 124.865 0.000 . . . . . A 26 LYS N . 25917 1 277 . 1 1 27 27 LYS H H 1 8.461 0.000 . . . . . A 27 LYS H . 25917 1 278 . 1 1 27 27 LYS HA H 1 4.303 0.000 . . . . . A 27 LYS HA . 25917 1 279 . 1 1 27 27 LYS HB2 H 1 1.629 0.012 . . . . . A 27 LYS HB2 . 25917 1 280 . 1 1 27 27 LYS HB3 H 1 1.768 0.000 . . . . . A 27 LYS HB3 . 25917 1 281 . 1 1 27 27 LYS HG2 H 1 1.161 0.000 . . . . . A 27 LYS HG2 . 25917 1 282 . 1 1 27 27 LYS HG3 H 1 1.161 0.000 . . . . . A 27 LYS HG3 . 25917 1 283 . 1 1 27 27 LYS HE2 H 1 2.825 0.000 . . . . . A 27 LYS HE2 . 25917 1 284 . 1 1 27 27 LYS HE3 H 1 2.825 0.000 . . . . . A 27 LYS HE3 . 25917 1 285 . 1 1 27 27 LYS HZ1 H 1 7.448 0.000 . . . . . A 27 LYS HZ1 . 25917 1 286 . 1 1 27 27 LYS HZ2 H 1 7.448 0.000 . . . . . A 27 LYS HZ2 . 25917 1 287 . 1 1 27 27 LYS HZ3 H 1 7.448 0.000 . . . . . A 27 LYS HZ3 . 25917 1 288 . 1 1 27 27 LYS C C 13 54.469 0.000 . . . . . A 27 LYS C . 25917 1 289 . 1 1 27 27 LYS CB C 13 30.360 0.000 . . . . . A 27 LYS CB . 25917 1 290 . 1 1 27 27 LYS CG C 13 22.775 0.000 . . . . . A 27 LYS CG . 25917 1 291 . 1 1 27 27 LYS CE C 13 39.234 0.000 . . . . . A 27 LYS CE . 25917 1 292 . 1 1 27 27 LYS N N 15 119.792 0.000 . . . . . A 27 LYS N . 25917 1 293 . 1 1 28 28 LYS H H 1 8.157 0.000 . . . . . A 28 LYS H . 25917 1 294 . 1 1 28 28 LYS HA H 1 4.106 0.000 . . . . . A 28 LYS HA . 25917 1 295 . 1 1 28 28 LYS HB2 H 1 1.510 0.000 . . . . . A 28 LYS HB2 . 25917 1 296 . 1 1 28 28 LYS HB3 H 1 1.629 0.000 . . . . . A 28 LYS HB3 . 25917 1 297 . 1 1 28 28 LYS HG2 H 1 1.146 0.000 . . . . . A 28 LYS HG2 . 25917 1 298 . 1 1 28 28 LYS HG3 H 1 1.146 0.000 . . . . . A 28 LYS HG3 . 25917 1 299 . 1 1 28 28 LYS HE2 H 1 2.735 0.001 . . . . . A 28 LYS HE2 . 25917 1 300 . 1 1 28 28 LYS HE3 H 1 2.735 0.001 . . . . . A 28 LYS HE3 . 25917 1 301 . 1 1 28 28 LYS HZ1 H 1 7.443 0.006 . . . . . A 28 LYS HZ1 . 25917 1 302 . 1 1 28 28 LYS HZ2 H 1 7.443 0.006 . . . . . A 28 LYS HZ2 . 25917 1 303 . 1 1 28 28 LYS HZ3 H 1 7.443 0.006 . . . . . A 28 LYS HZ3 . 25917 1 304 . 1 1 28 28 LYS CA C 13 53.883 0.000 . . . . . A 28 LYS CA . 25917 1 305 . 1 1 28 28 LYS CB C 13 30.390 0.013 . . . . . A 28 LYS CB . 25917 1 306 . 1 1 28 28 LYS CG C 13 22.126 0.000 . . . . . A 28 LYS CG . 25917 1 307 . 1 1 28 28 LYS CE C 13 39.088 0.000 . . . . . A 28 LYS CE . 25917 1 308 . 1 1 28 28 LYS N N 15 122.343 0.000 . . . . . A 28 LYS N . 25917 1 309 . 1 1 29 29 LEU H H 1 8.290 0.300 . . . . . A 29 LEU H . 25917 1 310 . 1 1 29 29 LEU HA H 1 4.320 0.000 . . . . . A 29 LEU HA . 25917 1 311 . 1 1 29 29 LEU HB2 H 1 1.721 0.123 . . . . . A 29 LEU HB2 . 25917 1 312 . 1 1 29 29 LEU HB3 H 1 1.650 0.196 . . . . . A 29 LEU HB3 . 25917 1 313 . 1 1 29 29 LEU HG H 1 1.365 0.000 . . . . . A 29 LEU HG . 25917 1 314 . 1 1 29 29 LEU HD11 H 1 0.886 0.005 . . . . . A 29 LEU HD11 . 25917 1 315 . 1 1 29 29 LEU HD12 H 1 0.886 0.005 . . . . . A 29 LEU HD12 . 25917 1 316 . 1 1 29 29 LEU HD13 H 1 0.886 0.005 . . . . . A 29 LEU HD13 . 25917 1 317 . 1 1 29 29 LEU HD21 H 1 0.812 0.007 . . . . . A 29 LEU HD21 . 25917 1 318 . 1 1 29 29 LEU HD22 H 1 0.812 0.007 . . . . . A 29 LEU HD22 . 25917 1 319 . 1 1 29 29 LEU HD23 H 1 0.812 0.007 . . . . . A 29 LEU HD23 . 25917 1 320 . 1 1 29 29 LEU CA C 13 52.134 0.000 . . . . . A 29 LEU CA . 25917 1 321 . 1 1 29 29 LEU CB C 13 26.262 0.080 . . . . . A 29 LEU CB . 25917 1 322 . 1 1 29 29 LEU CD1 C 13 22.047 0.000 . . . . . A 29 LEU CD1 . 25917 1 323 . 1 1 29 29 LEU CD2 C 13 22.047 0.000 . . . . . A 29 LEU CD2 . 25917 1 324 . 1 1 29 29 LEU N N 15 118.006 0.000 . . . . . A 29 LEU N . 25917 1 325 . 1 1 30 30 TRP H H 1 8.009 0.000 . . . . . A 30 TRP H . 25917 1 326 . 1 1 30 30 TRP HA H 1 4.643 0.000 . . . . . A 30 TRP HA . 25917 1 327 . 1 1 30 30 TRP HB2 H 1 3.228 0.000 . . . . . A 30 TRP HB2 . 25917 1 328 . 1 1 30 30 TRP HB3 H 1 3.321 0.002 . . . . . A 30 TRP HB3 . 25917 1 329 . 1 1 30 30 TRP HD1 H 1 7.252 0.000 . . . . . A 30 TRP HD1 . 25917 1 330 . 1 1 30 30 TRP HE1 H 1 10.163 0.000 . . . . . A 30 TRP HE1 . 25917 1 331 . 1 1 30 30 TRP HZ2 H 1 7.494 0.004 . . . . . A 30 TRP HZ2 . 25917 1 332 . 1 1 30 30 TRP CA C 13 53.813 0.000 . . . . . A 30 TRP CA . 25917 1 333 . 1 1 30 30 TRP CB C 13 27.048 0.014 . . . . . A 30 TRP CB . 25917 1 334 . 1 1 30 30 TRP N N 15 121.543 0.000 . . . . . A 30 TRP N . 25917 1 335 . 1 1 30 30 TRP NE1 N 15 129.172 0.000 . . . . . A 30 TRP NE1 . 25917 1 stop_ save_