################################### # 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 17237 _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 '3D 1H-15N NOESY' . . . 17237 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 17237 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 5 5 GLY H H 1 8.387 0.002 . 1 . . . . 5 GLY HN . 17237 1 2 . 1 1 5 5 GLY HA2 H 1 3.753 0.000 . 1 . . . . 5 GLY HA# . 17237 1 3 . 1 1 5 5 GLY HA3 H 1 3.753 0.000 . 1 . . . . 5 GLY HA# . 17237 1 4 . 1 1 5 5 GLY N N 15 109.547 0.018 . 1 . . . . 5 GLY N . 17237 1 5 . 1 1 6 6 THR H H 1 7.596 0.001 . 1 . . . . 6 THR HN . 17237 1 6 . 1 1 6 6 THR HA H 1 3.972 0.005 . 1 . . . . 6 THR HA . 17237 1 7 . 1 1 6 6 THR HB H 1 3.796 0.012 . 1 . . . . 6 THR HB . 17237 1 8 . 1 1 6 6 THR HG21 H 1 0.913 0.000 . 1 . . . . 6 THR QG2 . 17237 1 9 . 1 1 6 6 THR HG22 H 1 0.913 0.000 . 1 . . . . 6 THR QG2 . 17237 1 10 . 1 1 6 6 THR HG23 H 1 0.913 0.000 . 1 . . . . 6 THR QG2 . 17237 1 11 . 1 1 6 6 THR N N 15 113.035 0.026 . 1 . . . . 6 THR N . 17237 1 12 . 1 1 7 7 ALA H H 1 7.819 0.003 . 1 . . . . 7 ALA HN . 17237 1 13 . 1 1 7 7 ALA HA H 1 4.376 0.002 . 1 . . . . 7 ALA HA . 17237 1 14 . 1 1 7 7 ALA HB1 H 1 1.110 0.011 . 1 . . . . 7 ALA HB# . 17237 1 15 . 1 1 7 7 ALA HB2 H 1 1.110 0.011 . 1 . . . . 7 ALA HB# . 17237 1 16 . 1 1 7 7 ALA HB3 H 1 1.110 0.011 . 1 . . . . 7 ALA HB# . 17237 1 17 . 1 1 7 7 ALA N N 15 127.585 0.030 . 1 . . . . 7 ALA N . 17237 1 18 . 1 1 8 8 PRO HA H 1 4.268 0.000 . 1 . . . . 8 PRO HA . 17237 1 19 . 1 1 8 8 PRO HD2 H 1 3.502 0.000 . 1 . . . . 8 PRO HD# . 17237 1 20 . 1 1 8 8 PRO HD3 H 1 3.502 0.000 . 1 . . . . 8 PRO HD# . 17237 1 21 . 1 1 9 9 CYS H H 1 8.193 0.003 . 1 . . . . 9 CYS HN . 17237 1 22 . 1 1 9 9 CYS HA H 1 4.847 0.008 . 1 . . . . 9 CYS HA . 17237 1 23 . 1 1 9 9 CYS HB2 H 1 3.236 0.005 . 2 . . . . 9 CYS HB1 . 17237 1 24 . 1 1 9 9 CYS HB3 H 1 2.472 0.007 . 2 . . . . 9 CYS HB2 . 17237 1 25 . 1 1 9 9 CYS N N 15 117.923 0.022 . 1 . . . . 9 CYS N . 17237 1 26 . 1 1 13 13 SER H H 1 8.334 0.001 . 1 . . . . 13 SER HN . 17237 1 27 . 1 1 13 13 SER HA H 1 5.423 0.002 . 1 . . . . 13 SER HA . 17237 1 28 . 1 1 13 13 SER HB2 H 1 3.523 0.000 . 2 . . . . 13 SER HB1 . 17237 1 29 . 1 1 13 13 SER HB3 H 1 3.469 0.000 . 2 . . . . 13 SER HB2 . 17237 1 30 . 1 1 13 13 SER N N 15 117.003 0.007 . 1 . . . . 13 SER N . 17237 1 31 . 1 1 14 14 SER H H 1 8.760 0.003 . 1 . . . . 14 SER HN . 17237 1 32 . 1 1 14 14 SER HA H 1 4.549 0.005 . 1 . . . . 14 SER HA . 17237 1 33 . 1 1 14 14 SER HB2 H 1 3.672 0.003 . 2 . . . . 14 SER HB1 . 17237 1 34 . 1 1 14 14 SER HB3 H 1 3.533 0.000 . 2 . . . . 14 SER HB2 . 17237 1 35 . 1 1 14 14 SER N N 15 113.766 0.018 . 1 . . . . 14 SER N . 17237 1 36 . 1 1 15 15 TRP H H 1 8.770 0.003 . 1 . . . . 15 TRP HN . 17237 1 37 . 1 1 15 15 TRP HA H 1 4.127 0.003 . 1 . . . . 15 TRP HA . 17237 1 38 . 1 1 15 15 TRP HB2 H 1 3.218 0.002 . 2 . . . . 15 TRP HB1 . 17237 1 39 . 1 1 15 15 TRP HB3 H 1 3.010 0.006 . 2 . . . . 15 TRP HB2 . 17237 1 40 . 1 1 15 15 TRP HD1 H 1 6.879 0.007 . 1 . . . . 15 TRP HD1 . 17237 1 41 . 1 1 15 15 TRP HE1 H 1 10.107 0.103 . 1 . . . . 15 TRP HE1 . 17237 1 42 . 1 1 15 15 TRP HE3 H 1 7.462 0.003 . 1 . . . . 15 TRP HE3 . 17237 1 43 . 1 1 15 15 TRP HZ2 H 1 7.231 0.003 . 1 . . . . 15 TRP HZ2 . 17237 1 44 . 1 1 15 15 TRP N N 15 128.367 0.025 . 1 . . . . 15 TRP N . 17237 1 45 . 1 1 16 16 SER H H 1 7.642 0.027 . 1 . . . . 16 SER HN . 17237 1 46 . 1 1 16 16 SER HA H 1 4.585 0.002 . 1 . . . . 16 SER HA . 17237 1 47 . 1 1 16 16 SER HB2 H 1 3.661 0.005 . 2 . . . . 16 SER HB1 . 17237 1 48 . 1 1 16 16 SER HB3 H 1 3.511 0.006 . 2 . . . . 16 SER HB2 . 17237 1 49 . 1 1 16 16 SER N N 15 122.520 0.024 . 1 . . . . 16 SER N . 17237 1 50 . 1 1 17 17 ALA H H 1 8.347 0.005 . 1 . . . . 17 ALA HN . 17237 1 51 . 1 1 17 17 ALA HA H 1 4.163 0.004 . 1 . . . . 17 ALA HA . 17237 1 52 . 1 1 17 17 ALA HB1 H 1 1.464 0.006 . 1 . . . . 17 ALA HB# . 17237 1 53 . 1 1 17 17 ALA HB2 H 1 1.464 0.006 . 1 . . . . 17 ALA HB# . 17237 1 54 . 1 1 17 17 ALA HB3 H 1 1.464 0.006 . 1 . . . . 17 ALA HB# . 17237 1 55 . 1 1 17 17 ALA N N 15 133.697 0.032 . 1 . . . . 17 ALA N . 17237 1 56 . 1 1 18 18 ASP H H 1 9.896 0.004 . 1 . . . . 18 ASP HN . 17237 1 57 . 1 1 18 18 ASP HA H 1 4.203 0.010 . 1 . . . . 18 ASP HA . 17237 1 58 . 1 1 18 18 ASP HB2 H 1 2.420 0.010 . 1 . . . . 18 ASP HB# . 17237 1 59 . 1 1 18 18 ASP HB3 H 1 2.420 0.010 . 1 . . . . 18 ASP HB# . 17237 1 60 . 1 1 18 18 ASP N N 15 120.485 0.015 . 1 . . . . 18 ASP N . 17237 1 61 . 1 1 19 19 LEU H H 1 7.472 0.001 . 1 . . . . 19 LEU HN . 17237 1 62 . 1 1 19 19 LEU HA H 1 4.188 0.009 . 1 . . . . 19 LEU HA . 17237 1 63 . 1 1 19 19 LEU HB2 H 1 1.287 0.005 . 2 . . . . 19 LEU HB1 . 17237 1 64 . 1 1 19 19 LEU HB3 H 1 1.149 0.011 . 2 . . . . 19 LEU HB2 . 17237 1 65 . 1 1 19 19 LEU N N 15 115.936 0.020 . 1 . . . . 19 LEU N . 17237 1 66 . 1 1 20 20 ASP H H 1 7.823 0.004 . 1 . . . . 20 ASP HN . 17237 1 67 . 1 1 20 20 ASP HA H 1 3.954 0.003 . 1 . . . . 20 ASP HA . 17237 1 68 . 1 1 20 20 ASP HB2 H 1 3.032 0.003 . 2 . . . . 20 ASP HB1 . 17237 1 69 . 1 1 20 20 ASP HB3 H 1 2.168 0.009 . 2 . . . . 20 ASP HB2 . 17237 1 70 . 1 1 20 20 ASP N N 15 123.118 0.027 . 1 . . . . 20 ASP N . 17237 1 71 . 1 1 21 21 LYS H H 1 6.378 0.002 . 1 . . . . 21 LYS HN . 17237 1 72 . 1 1 21 21 LYS HA H 1 4.032 0.038 . 1 . . . . 21 LYS HA . 17237 1 73 . 1 1 21 21 LYS HB2 H 1 1.640 0.007 . 2 . . . . 21 LYS HB1 . 17237 1 74 . 1 1 21 21 LYS HB3 H 1 1.355 0.019 . 2 . . . . 21 LYS HB2 . 17237 1 75 . 1 1 21 21 LYS HE2 H 1 2.987 0.000 . 1 . . . . 21 LYS HE# . 17237 1 76 . 1 1 21 21 LYS HE3 H 1 2.987 0.000 . 1 . . . . 21 LYS HE# . 17237 1 77 . 1 1 21 21 LYS HG2 H 1 0.900 0.000 . 2 . . . . 21 LYS HG1 . 17237 1 78 . 1 1 21 21 LYS HG3 H 1 0.629 0.011 . 2 . . . . 21 LYS HG2 . 17237 1 79 . 1 1 21 21 LYS N N 15 110.105 0.024 . 1 . . . . 21 LYS N . 17237 1 80 . 1 1 22 22 CYS H H 1 8.562 0.006 . 1 . . . . 22 CYS HN . 17237 1 81 . 1 1 22 22 CYS HA H 1 4.426 0.052 . 1 . . . . 22 CYS HA . 17237 1 82 . 1 1 22 22 CYS HB2 H 1 2.808 0.008 . 2 . . . . 22 CYS HB1 . 17237 1 83 . 1 1 22 22 CYS HB3 H 1 2.594 0.008 . 2 . . . . 22 CYS HB2 . 17237 1 84 . 1 1 22 22 CYS N N 15 119.303 0.018 . 1 . . . . 22 CYS N . 17237 1 85 . 1 1 23 23 MET H H 1 8.384 0.002 . 1 . . . . 23 MET HN . 17237 1 86 . 1 1 23 23 MET HA H 1 4.467 0.047 . 1 . . . . 23 MET HA . 17237 1 87 . 1 1 23 23 MET HB2 H 1 -0.053 0.009 . 1 . . . . 23 MET HB# . 17237 1 88 . 1 1 23 23 MET HB3 H 1 -0.053 0.009 . 1 . . . . 23 MET HB# . 17237 1 89 . 1 1 23 23 MET HE1 H 1 1.729 0.000 . 1 . . . . 23 MET HE# . 17237 1 90 . 1 1 23 23 MET HE2 H 1 1.729 0.000 . 1 . . . . 23 MET HE# . 17237 1 91 . 1 1 23 23 MET HE3 H 1 1.729 0.000 . 1 . . . . 23 MET HE# . 17237 1 92 . 1 1 23 23 MET HG2 H 1 1.663 0.023 . 2 . . . . 23 MET HG1 . 17237 1 93 . 1 1 23 23 MET HG3 H 1 0.521 0.009 . 2 . . . . 23 MET HG2 . 17237 1 94 . 1 1 23 23 MET N N 15 122.445 0.025 . 1 . . . . 23 MET N . 17237 1 95 . 1 1 24 24 ASP H H 1 7.997 0.004 . 1 . . . . 24 ASP HN . 17237 1 96 . 1 1 24 24 ASP HA H 1 4.319 0.006 . 1 . . . . 24 ASP HA . 17237 1 97 . 1 1 24 24 ASP HB2 H 1 2.623 0.003 . 2 . . . . 24 ASP HB1 . 17237 1 98 . 1 1 24 24 ASP HB3 H 1 2.490 0.021 . 2 . . . . 24 ASP HB2 . 17237 1 99 . 1 1 24 24 ASP N N 15 120.230 0.016 . 1 . . . . 24 ASP N . 17237 1 100 . 1 1 25 25 CYS H H 1 8.857 0.002 . 1 . . . . 25 CYS HN . 17237 1 101 . 1 1 25 25 CYS HA H 1 4.650 0.002 . 1 . . . . 25 CYS HA . 17237 1 102 . 1 1 25 25 CYS HB2 H 1 3.039 0.004 . 2 . . . . 25 CYS HB1 . 17237 1 103 . 1 1 25 25 CYS HB3 H 1 2.831 0.005 . 2 . . . . 25 CYS HB2 . 17237 1 104 . 1 1 25 25 CYS N N 15 124.275 0.017 . 1 . . . . 25 CYS N . 17237 1 105 . 1 1 26 26 ALA H H 1 9.149 0.004 . 1 . . . . 26 ALA HN . 17237 1 106 . 1 1 26 26 ALA HA H 1 4.041 0.006 . 1 . . . . 26 ALA HA . 17237 1 107 . 1 1 26 26 ALA HB1 H 1 1.372 0.009 . 1 . . . . 26 ALA HB# . 17237 1 108 . 1 1 26 26 ALA HB2 H 1 1.372 0.009 . 1 . . . . 26 ALA HB# . 17237 1 109 . 1 1 26 26 ALA HB3 H 1 1.372 0.009 . 1 . . . . 26 ALA HB# . 17237 1 110 . 1 1 26 26 ALA N N 15 125.697 0.037 . 1 . . . . 26 ALA N . 17237 1 111 . 1 1 27 27 SER H H 1 7.654 0.008 . 1 . . . . 27 SER HN . 17237 1 112 . 1 1 27 27 SER HA H 1 4.277 0.007 . 1 . . . . 27 SER HA . 17237 1 113 . 1 1 27 27 SER HB2 H 1 4.117 0.009 . 2 . . . . 27 SER HB1 . 17237 1 114 . 1 1 27 27 SER HB3 H 1 3.996 0.002 . 2 . . . . 27 SER HB2 . 17237 1 115 . 1 1 27 27 SER N N 15 111.976 0.019 . 1 . . . . 27 SER N . 17237 1 116 . 1 1 28 28 CYS H H 1 7.863 0.001 . 1 . . . . 28 CYS HN . 17237 1 117 . 1 1 28 28 CYS HA H 1 4.049 0.005 . 1 . . . . 28 CYS HA . 17237 1 118 . 1 1 28 28 CYS HB2 H 1 2.941 0.007 . 1 . . . . 28 CYS HB# . 17237 1 119 . 1 1 28 28 CYS HB3 H 1 2.941 0.007 . 1 . . . . 28 CYS HB# . 17237 1 120 . 1 1 28 28 CYS N N 15 119.484 0.016 . 1 . . . . 28 CYS N . 17237 1 121 . 1 1 29 29 ARG H H 1 7.161 0.001 . 1 . . . . 29 ARG HN . 17237 1 122 . 1 1 29 29 ARG HA H 1 3.906 0.006 . 1 . . . . 29 ARG HA . 17237 1 123 . 1 1 29 29 ARG HB2 H 1 1.770 0.010 . 1 . . . . 29 ARG HB# . 17237 1 124 . 1 1 29 29 ARG HB3 H 1 1.770 0.010 . 1 . . . . 29 ARG HB# . 17237 1 125 . 1 1 29 29 ARG HG2 H 1 1.628 0.000 . 2 . . . . 29 ARG HG1 . 17237 1 126 . 1 1 29 29 ARG HG3 H 1 1.535 0.000 . 2 . . . . 29 ARG HG2 . 17237 1 127 . 1 1 29 29 ARG N N 15 118.024 0.026 . 1 . . . . 29 ARG N . 17237 1 128 . 1 1 30 30 ALA HA H 1 4.281 0.000 . 1 . . . . 30 ALA HA . 17237 1 129 . 1 1 30 30 ALA HB1 H 1 1.355 0.000 . 1 . . . . 30 ALA HB# . 17237 1 130 . 1 1 30 30 ALA HB2 H 1 1.355 0.000 . 1 . . . . 30 ALA HB# . 17237 1 131 . 1 1 30 30 ALA HB3 H 1 1.355 0.000 . 1 . . . . 30 ALA HB# . 17237 1 132 . 1 1 31 31 ARG H H 1 7.582 0.005 . 1 . . . . 31 ARG HN . 17237 1 133 . 1 1 31 31 ARG HA H 1 4.719 0.012 . 1 . . . . 31 ARG HA . 17237 1 134 . 1 1 31 31 ARG HB2 H 1 1.554 0.010 . 1 . . . . 31 ARG HB# . 17237 1 135 . 1 1 31 31 ARG HB3 H 1 1.554 0.010 . 1 . . . . 31 ARG HB# . 17237 1 136 . 1 1 31 31 ARG HD2 H 1 3.108 0.014 . 1 . . . . 31 ARG HD# . 17237 1 137 . 1 1 31 31 ARG HD3 H 1 3.108 0.014 . 1 . . . . 31 ARG HD# . 17237 1 138 . 1 1 31 31 ARG N N 15 116.425 0.017 . 1 . . . . 31 ARG N . 17237 1 139 . 1 1 32 32 PRO HA H 1 4.589 0.006 . 1 . . . . 32 PRO HA . 17237 1 140 . 1 1 32 32 PRO HB2 H 1 1.558 0.000 . 1 . . . . 32 PRO HB# . 17237 1 141 . 1 1 32 32 PRO HB3 H 1 1.558 0.000 . 1 . . . . 32 PRO HB# . 17237 1 142 . 1 1 32 32 PRO HD2 H 1 3.429 0.000 . 1 . . . . 32 PRO HD# . 17237 1 143 . 1 1 32 32 PRO HD3 H 1 3.429 0.000 . 1 . . . . 32 PRO HD# . 17237 1 144 . 1 1 32 32 PRO HG2 H 1 1.558 0.000 . 1 . . . . 32 PRO HG# . 17237 1 145 . 1 1 32 32 PRO HG3 H 1 1.558 0.000 . 1 . . . . 32 PRO HG# . 17237 1 146 . 1 1 33 33 HIS H H 1 7.933 0.004 . 1 . . . . 33 HIS HN . 17237 1 147 . 1 1 33 33 HIS HA H 1 4.417 0.004 . 1 . . . . 33 HIS HA . 17237 1 148 . 1 1 33 33 HIS HB2 H 1 2.955 0.010 . 1 . . . . 33 HIS HB# . 17237 1 149 . 1 1 33 33 HIS HB3 H 1 2.955 0.010 . 1 . . . . 33 HIS HB# . 17237 1 150 . 1 1 33 33 HIS N N 15 115.767 0.016 . 1 . . . . 33 HIS N . 17237 1 151 . 1 1 34 34 SER H H 1 6.754 0.002 . 1 . . . . 34 SER HN . 17237 1 152 . 1 1 34 34 SER HA H 1 4.083 0.006 . 1 . . . . 34 SER HA . 17237 1 153 . 1 1 34 34 SER HB2 H 1 3.496 0.006 . 2 . . . . 34 SER HB1 . 17237 1 154 . 1 1 34 34 SER HB3 H 1 2.932 0.016 . 2 . . . . 34 SER HB2 . 17237 1 155 . 1 1 34 34 SER N N 15 116.122 0.019 . 1 . . . . 34 SER N . 17237 1 156 . 1 1 35 35 ASP H H 1 9.380 0.004 . 1 . . . . 35 ASP HN . 17237 1 157 . 1 1 35 35 ASP HA H 1 3.991 0.004 . 1 . . . . 35 ASP HA . 17237 1 158 . 1 1 35 35 ASP HB2 H 1 2.870 0.000 . 1 . . . . 35 ASP HB# . 17237 1 159 . 1 1 35 35 ASP HB3 H 1 2.870 0.000 . 1 . . . . 35 ASP HB# . 17237 1 160 . 1 1 35 35 ASP N N 15 128.987 0.054 . 1 . . . . 35 ASP N . 17237 1 161 . 1 1 36 36 PHE H H 1 8.525 0.003 . 1 . . . . 36 PHE HN . 17237 1 162 . 1 1 36 36 PHE HA H 1 4.408 0.004 . 1 . . . . 36 PHE HA . 17237 1 163 . 1 1 36 36 PHE HB2 H 1 2.798 0.008 . 2 . . . . 36 PHE HB1 . 17237 1 164 . 1 1 36 36 PHE HB3 H 1 2.360 0.006 . 2 . . . . 36 PHE HB2 . 17237 1 165 . 1 1 36 36 PHE HD1 H 1 6.887 0.001 . 1 . . . . 36 PHE HD# . 17237 1 166 . 1 1 36 36 PHE HD2 H 1 6.887 0.001 . 1 . . . . 36 PHE HD# . 17237 1 167 . 1 1 36 36 PHE HE1 H 1 7.298 0.002 . 1 . . . . 36 PHE HE# . 17237 1 168 . 1 1 36 36 PHE HE2 H 1 7.298 0.002 . 1 . . . . 36 PHE HE# . 17237 1 169 . 1 1 36 36 PHE HZ H 1 7.043 0.002 . 1 . . . . 36 PHE HZ . 17237 1 170 . 1 1 36 36 PHE N N 15 118.319 0.018 . 1 . . . . 36 PHE N . 17237 1 171 . 1 1 37 37 CYS H H 1 7.219 0.006 . 1 . . . . 37 CYS HN . 17237 1 172 . 1 1 37 37 CYS HA H 1 4.020 0.005 . 1 . . . . 37 CYS HA . 17237 1 173 . 1 1 37 37 CYS HB2 H 1 2.897 0.005 . 2 . . . . 37 CYS HB1 . 17237 1 174 . 1 1 37 37 CYS HB3 H 1 2.660 0.005 . 2 . . . . 37 CYS HB2 . 17237 1 175 . 1 1 37 37 CYS N N 15 120.529 0.016 . 1 . . . . 37 CYS N . 17237 1 176 . 1 1 38 38 LEU H H 1 7.583 0.001 . 1 . . . . 38 LEU HN . 17237 1 177 . 1 1 38 38 LEU HA H 1 4.091 0.010 . 1 . . . . 38 LEU HA . 17237 1 178 . 1 1 38 38 LEU HB2 H 1 1.707 0.000 . 2 . . . . 38 LEU HB1 . 17237 1 179 . 1 1 38 38 LEU HB3 H 1 1.588 0.000 . 2 . . . . 38 LEU HB2 . 17237 1 180 . 1 1 38 38 LEU HD21 H 1 0.823 0.030 . 2 . . . . 38 LEU HD2# . 17237 1 181 . 1 1 38 38 LEU HD22 H 1 0.823 0.030 . 2 . . . . 38 LEU HD2# . 17237 1 182 . 1 1 38 38 LEU HD23 H 1 0.823 0.030 . 2 . . . . 38 LEU HD2# . 17237 1 183 . 1 1 38 38 LEU N N 15 123.305 0.025 . 1 . . . . 38 LEU N . 17237 1 184 . 1 1 39 39 GLY H H 1 7.819 0.004 . 1 . . . . 39 GLY HN . 17237 1 185 . 1 1 39 39 GLY HA2 H 1 4.087 0.020 . 2 . . . . 39 GLY HA1 . 17237 1 186 . 1 1 39 39 GLY HA3 H 1 3.862 0.004 . 2 . . . . 39 GLY HA2 . 17237 1 187 . 1 1 39 39 GLY N N 15 106.716 0.033 . 1 . . . . 39 GLY N . 17237 1 188 . 1 1 40 40 CYS H H 1 7.525 0.006 . 1 . . . . 40 CYS HN . 17237 1 189 . 1 1 40 40 CYS HA H 1 4.461 0.004 . 1 . . . . 40 CYS HA . 17237 1 190 . 1 1 40 40 CYS HB2 H 1 3.204 0.006 . 2 . . . . 40 CYS HB1 . 17237 1 191 . 1 1 40 40 CYS HB3 H 1 3.070 0.008 . 2 . . . . 40 CYS HB2 . 17237 1 192 . 1 1 40 40 CYS N N 15 119.062 0.019 . 1 . . . . 40 CYS N . 17237 1 193 . 1 1 41 41 ALA H H 1 7.767 0.006 . 1 . . . . 41 ALA HN . 17237 1 194 . 1 1 41 41 ALA HA H 1 4.169 0.005 . 1 . . . . 41 ALA HA . 17237 1 195 . 1 1 41 41 ALA HB1 H 1 1.338 0.018 . 1 . . . . 41 ALA HB# . 17237 1 196 . 1 1 41 41 ALA HB2 H 1 1.338 0.018 . 1 . . . . 41 ALA HB# . 17237 1 197 . 1 1 41 41 ALA HB3 H 1 1.338 0.018 . 1 . . . . 41 ALA HB# . 17237 1 198 . 1 1 41 41 ALA N N 15 123.176 0.012 . 1 . . . . 41 ALA N . 17237 1 199 . 1 1 47 47 PRO HA H 1 4.238 0.003 . 1 . . . . 47 PRO HA . 17237 1 200 . 1 1 48 48 PHE H H 1 8.046 0.004 . 1 . . . . 48 PHE HN . 17237 1 201 . 1 1 48 48 PHE HA H 1 4.423 0.010 . 1 . . . . 48 PHE HA . 17237 1 202 . 1 1 48 48 PHE HB2 H 1 2.954 0.002 . 1 . . . . 48 PHE HB# . 17237 1 203 . 1 1 48 48 PHE HB3 H 1 2.954 0.002 . 1 . . . . 48 PHE HB# . 17237 1 204 . 1 1 48 48 PHE HD1 H 1 7.104 0.000 . 1 . . . . 48 PHE HD# . 17237 1 205 . 1 1 48 48 PHE HD2 H 1 7.104 0.000 . 1 . . . . 48 PHE HD# . 17237 1 206 . 1 1 48 48 PHE N N 15 119.947 0.005 . 1 . . . . 48 PHE N . 17237 1 207 . 1 1 52 52 TRP H H 1 7.938 0.004 . 1 . . . . 52 TRP HN . 17237 1 208 . 1 1 52 52 TRP HA H 1 4.830 0.006 . 1 . . . . 52 TRP HA . 17237 1 209 . 1 1 52 52 TRP HB2 H 1 3.188 0.007 . 2 . . . . 52 TRP HB1 . 17237 1 210 . 1 1 52 52 TRP HB3 H 1 2.957 0.010 . 2 . . . . 52 TRP HB2 . 17237 1 211 . 1 1 52 52 TRP HE3 H 1 7.518 0.000 . 1 . . . . 52 TRP HE3 . 17237 1 212 . 1 1 52 52 TRP N N 15 121.930 0.018 . 1 . . . . 52 TRP N . 17237 1 stop_ save_