################################### # 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 26674 _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' . . . 26674 1 2 '2D 1H-1H NOESY' . . . 26674 1 3 '2D DQF-COSY' . . . 26674 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 1 $CcpNmr . . 26674 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 GLY HA2 H 1 3.779 0.017 . 2 . . . . 1 Gly HA2 . 26674 1 2 . 1 1 1 1 GLY HA3 H 1 3.888 0.007 . 2 . . . . 1 Gly HA3 . 26674 1 3 . 1 1 1 1 GLY CA C 13 42.742 0.009 . 1 . . . . 1 Gly CA . 26674 1 4 . 1 1 2 2 TRP H H 1 8.485 0.002 . 1 . . . . 2 Trp H . 26674 1 5 . 1 1 2 2 TRP HA H 1 4.831 0.011 . 1 . . . . 2 Trp HA . 26674 1 6 . 1 1 2 2 TRP HB2 H 1 2.682 0.000 . 2 . . . . 2 Trp HB2 . 26674 1 7 . 1 1 2 2 TRP HB3 H 1 3.293 0.013 . 2 . . . . 2 Trp HB3 . 26674 1 8 . 1 1 2 2 TRP HD1 H 1 7.310 0.011 . 1 . . . . 2 Trp HD1 . 26674 1 9 . 1 1 2 2 TRP HE1 H 1 10.171 0.002 . 1 . . . . 2 Trp HE1 . 26674 1 10 . 1 1 2 2 TRP HE3 H 1 7.571 0.001 . 1 . . . . 2 Trp HE3 . 26674 1 11 . 1 1 2 2 TRP HZ2 H 1 7.512 0.007 . 1 . . . . 2 Trp HZ2 . 26674 1 12 . 1 1 2 2 TRP HZ3 H 1 7.080 0.014 . 1 . . . . 2 Trp HZ3 . 26674 1 13 . 1 1 2 2 TRP HH2 H 1 7.233 0.009 . 1 . . . . 2 Trp HH2 . 26674 1 14 . 1 1 2 2 TRP CB C 13 29.326 0.000 . 1 . . . . 2 Trp CB . 26674 1 15 . 1 1 2 2 TRP CE3 C 13 120.633 0.000 . 1 . . . . 2 Trp CE3 . 26674 1 16 . 1 1 2 2 TRP CZ2 C 13 114.431 0.000 . 1 . . . . 2 Trp CZ2 . 26674 1 17 . 1 1 2 2 TRP CZ3 C 13 121.868 0.000 . 1 . . . . 2 Trp CZ3 . 26674 1 18 . 1 1 2 2 TRP N N 15 120.397 0.000 . 1 . . . . 2 Trp N . 26674 1 19 . 1 1 3 3 CYS H H 1 7.732 0.005 . 1 . . . . 3 Cys H . 26674 1 20 . 1 1 3 3 CYS HA H 1 4.633 0.000 . 1 . . . . 3 Cys HA . 26674 1 21 . 1 1 3 3 CYS HB2 H 1 2.441 0.000 . 2 . . . . 3 Cys HB2 . 26674 1 22 . 1 1 3 3 CYS HB3 H 1 2.791 0.000 . 2 . . . . 3 Cys HB3 . 26674 1 23 . 1 1 3 3 CYS CA C 13 53.194 0.000 . 1 . . . . 3 Cys CA . 26674 1 24 . 1 1 3 3 CYS CB C 13 42.423 0.013 . 1 . . . . 3 Cys CB . 26674 1 25 . 1 1 4 4 GLY H H 1 9.145 0.002 . 1 . . . . 4 Gly H . 26674 1 26 . 1 1 4 4 GLY HA2 H 1 3.587 0.000 . 2 . . . . 4 Gly HA2 . 26674 1 27 . 1 1 4 4 GLY HA3 H 1 4.078 0.000 . 2 . . . . 4 Gly HA3 . 26674 1 28 . 1 1 4 4 GLY CA C 13 44.458 0.000 . 1 . . . . 4 Gly CA . 26674 1 29 . 1 1 5 5 ASP H H 1 9.039 0.005 . 1 . . . . 5 Asp H . 26674 1 30 . 1 1 5 5 ASP HA H 1 4.610 0.003 . 1 . . . . 5 Asp HA . 26674 1 31 . 1 1 5 5 ASP HB2 H 1 2.572 0.031 . 2 . . . . 5 Asp HB2 . 26674 1 32 . 1 1 5 5 ASP HB3 H 1 2.846 0.028 . 2 . . . . 5 Asp HB3 . 26674 1 33 . 1 1 5 5 ASP CA C 13 52.553 0.000 . 1 . . . . 5 Asp CA . 26674 1 34 . 1 1 5 5 ASP N N 15 129.349 0.000 . 1 . . . . 5 Asp N . 26674 1 35 . 1 1 6 6 HYP HA H 1 4.121 0.005 . 1 . . . . 6 HYP HA . 26674 1 36 . 1 1 6 6 HYP HB2 H 1 2.023 0.006 . 2 . . . . 6 HYP HB2 . 26674 1 37 . 1 1 6 6 HYP HB3 H 1 2.134 0.009 . 2 . . . . 6 HYP HB3 . 26674 1 38 . 1 1 6 6 HYP HG2 H 1 4.742 0.001 . 1 . . . . 6 HYP HG2 . 26674 1 39 . 1 1 6 6 HYP HD3 H 1 3.740 0.010 . 1 . . . . 6 HYP HD3 . 26674 1 40 . 1 1 6 6 HYP CA C 13 62.581 0.000 . 1 . . . . 6 HYP CA . 26674 1 41 . 1 1 6 6 HYP CB C 13 38.696 0.033 . 1 . . . . 6 HYP CB . 26674 1 42 . 1 1 6 6 HYP CD C 13 57.716 0.037 . 1 . . . . 6 HYP CD . 26674 1 43 . 1 1 7 7 GLY H H 1 9.434 0.004 . 1 . . . . 7 Gly H . 26674 1 44 . 1 1 7 7 GLY HA2 H 1 3.593 0.005 . 2 . . . . 7 Gly HA2 . 26674 1 45 . 1 1 7 7 GLY HA3 H 1 4.527 0.000 . 2 . . . . 7 Gly HA3 . 26674 1 46 . 1 1 7 7 GLY CA C 13 44.332 0.018 . 1 . . . . 7 Gly CA . 26674 1 47 . 1 1 7 7 GLY N N 15 114.740 0.000 . 1 . . . . 7 Gly N . 26674 1 48 . 1 1 8 8 ALA H H 1 8.295 0.004 . 1 . . . . 8 Ala H . 26674 1 49 . 1 1 8 8 ALA HA H 1 4.375 0.000 . 1 . . . . 8 Ala HA . 26674 1 50 . 1 1 8 8 ALA HB1 H 1 1.486 0.006 . 1 . . . . 8 Ala HB1 . 26674 1 51 . 1 1 8 8 ALA HB2 H 1 1.486 0.006 . 1 . . . . 8 Ala HB2 . 26674 1 52 . 1 1 8 8 ALA HB3 H 1 1.486 0.006 . 1 . . . . 8 Ala HB3 . 26674 1 53 . 1 1 8 8 ALA CA C 13 51.761 0.000 . 1 . . . . 8 Ala CA . 26674 1 54 . 1 1 8 8 ALA CB C 13 19.499 0.000 . 1 . . . . 8 Ala CB . 26674 1 55 . 1 1 8 8 ALA N N 15 123.822 0.000 . 1 . . . . 8 Ala N . 26674 1 56 . 1 1 9 9 THR H H 1 8.464 0.001 . 1 . . . . 9 Thr H . 26674 1 57 . 1 1 9 9 THR HA H 1 4.686 0.000 . 1 . . . . 9 Thr HA . 26674 1 58 . 1 1 9 9 THR HB H 1 4.025 0.002 . 1 . . . . 9 Thr HB . 26674 1 59 . 1 1 9 9 THR HG21 H 1 1.310 0.006 . 1 . . . . 9 Thr HG21 . 26674 1 60 . 1 1 9 9 THR HG22 H 1 1.310 0.006 . 1 . . . . 9 Thr HG22 . 26674 1 61 . 1 1 9 9 THR HG23 H 1 1.310 0.006 . 1 . . . . 9 Thr HG23 . 26674 1 62 . 1 1 9 9 THR CA C 13 63.003 0.000 . 1 . . . . 9 Thr CA . 26674 1 63 . 1 1 9 9 THR CB C 13 69.033 0.000 . 1 . . . . 9 Thr CB . 26674 1 64 . 1 1 9 9 THR N N 15 126.097 0.000 . 1 . . . . 9 Thr N . 26674 1 65 . 1 1 10 10 CYS H H 1 8.246 0.005 . 1 . . . . 10 Cys H . 26674 1 66 . 1 1 10 10 CYS HA H 1 4.812 0.016 . 1 . . . . 10 Cys HA . 26674 1 67 . 1 1 10 10 CYS HB2 H 1 3.134 0.009 . 2 . . . . 10 Cys HB2 . 26674 1 68 . 1 1 10 10 CYS HB3 H 1 3.255 0.002 . 2 . . . . 10 Cys HB3 . 26674 1 69 . 1 1 10 10 CYS CA C 13 54.034 0.000 . 1 . . . . 10 Cys CA . 26674 1 70 . 1 1 10 10 CYS CB C 13 46.146 0.003 . 1 . . . . 10 Cys CB . 26674 1 71 . 1 1 10 10 CYS N N 15 121.365 0.000 . 1 . . . . 10 Cys N . 26674 1 72 . 1 1 11 11 GLY H H 1 8.378 0.003 . 1 . . . . 11 Gly H . 26674 1 73 . 1 1 11 11 GLY HA2 H 1 3.715 0.008 . 2 . . . . 11 Gly HA2 . 26674 1 74 . 1 1 11 11 GLY HA3 H 1 4.219 0.012 . 2 . . . . 11 Gly HA3 . 26674 1 75 . 1 1 11 11 GLY CA C 13 44.275 0.014 . 1 . . . . 11 Gly CA . 26674 1 76 . 1 1 11 11 GLY N N 15 108.432 0.000 . 1 . . . . 11 Gly N . 26674 1 77 . 1 1 12 12 LYS H H 1 8.163 0.003 . 1 . . . . 12 Lys H . 26674 1 78 . 1 1 12 12 LYS HA H 1 4.198 0.004 . 1 . . . . 12 Lys HA . 26674 1 79 . 1 1 12 12 LYS HB2 H 1 1.806 0.000 . 2 . . . . 12 Lys HB2 . 26674 1 80 . 1 1 12 12 LYS HB3 H 1 1.745 0.001 . 2 . . . . 12 Lys HB3 . 26674 1 81 . 1 1 12 12 LYS HG3 H 1 1.399 0.001 . 1 . . . . 12 Lys HG3 . 26674 1 82 . 1 1 12 12 LYS HD3 H 1 1.664 0.001 . 1 . . . . 12 Lys HD3 . 26674 1 83 . 1 1 12 12 LYS HE3 H 1 2.962 0.001 . 1 . . . . 12 Lys HE3 . 26674 1 84 . 1 1 12 12 LYS HZ1 H 1 7.540 0.008 . 1 . . . . 12 Lys HZ1 . 26674 1 85 . 1 1 12 12 LYS HZ2 H 1 7.540 0.008 . 1 . . . . 12 Lys HZ2 . 26674 1 86 . 1 1 12 12 LYS HZ3 H 1 7.540 0.008 . 1 . . . . 12 Lys HZ3 . 26674 1 87 . 1 1 12 12 LYS CA C 13 57.287 0.000 . 1 . . . . 12 Lys CA . 26674 1 88 . 1 1 12 12 LYS CB C 13 32.917 0.000 . 1 . . . . 12 Lys CB . 26674 1 89 . 1 1 12 12 LYS N N 15 120.672 0.000 . 1 . . . . 12 Lys N . 26674 1 90 . 1 1 13 13 LEU H H 1 8.507 0.002 . 1 . . . . 13 Leu H . 26674 1 91 . 1 1 13 13 LEU HA H 1 4.194 0.007 . 1 . . . . 13 Leu HA . 26674 1 92 . 1 1 13 13 LEU HB2 H 1 1.631 0.006 . 2 . . . . 13 Leu HB2 . 26674 1 93 . 1 1 13 13 LEU HB3 H 1 1.768 0.017 . 2 . . . . 13 Leu HB3 . 26674 1 94 . 1 1 13 13 LEU HG H 1 1.534 0.000 . 1 . . . . 13 Leu HG . 26674 1 95 . 1 1 13 13 LEU HD21 H 1 0.888 0.013 . 1 . . . . 13 Leu HD21 . 26674 1 96 . 1 1 13 13 LEU HD22 H 1 0.888 0.013 . 1 . . . . 13 Leu HD22 . 26674 1 97 . 1 1 13 13 LEU HD23 H 1 0.888 0.013 . 1 . . . . 13 Leu HD23 . 26674 1 98 . 1 1 13 13 LEU CA C 13 55.706 0.000 . 1 . . . . 13 Leu CA . 26674 1 99 . 1 1 13 13 LEU CB C 13 40.782 0.009 . 1 . . . . 13 Leu CB . 26674 1 100 . 1 1 13 13 LEU N N 15 118.533 0.000 . 1 . . . . 13 Leu N . 26674 1 101 . 1 1 14 14 ARG H H 1 7.918 0.004 . 1 . . . . 14 Arg H . 26674 1 102 . 1 1 14 14 ARG HA H 1 4.332 0.002 . 1 . . . . 14 Arg HA . 26674 1 103 . 1 1 14 14 ARG HB2 H 1 1.899 0.002 . 2 . . . . 14 Arg HB2 . 26674 1 104 . 1 1 14 14 ARG HB3 H 1 1.747 0.003 . 2 . . . . 14 Arg HB3 . 26674 1 105 . 1 1 14 14 ARG HG2 H 1 1.371 0.000 . 2 . . . . 14 Arg HG2 . 26674 1 106 . 1 1 14 14 ARG HG3 H 1 1.493 0.002 . 2 . . . . 14 Arg HG3 . 26674 1 107 . 1 1 14 14 ARG HD2 H 1 3.048 0.001 . 1 . . . . 14 Arg HD2 . 26674 1 108 . 1 1 14 14 ARG HE H 1 7.105 0.000 . 1 . . . . 14 Arg HE . 26674 1 109 . 1 1 14 14 ARG CA C 13 54.439 0.000 . 1 . . . . 14 Arg CA . 26674 1 110 . 1 1 14 14 ARG CB C 13 30.635 0.000 . 1 . . . . 14 Arg CB . 26674 1 111 . 1 1 14 14 ARG N N 15 118.619 0.000 . 1 . . . . 14 Arg N . 26674 1 112 . 1 1 15 15 LEU H H 1 8.072 0.004 . 1 . . . . 15 Leu H . 26674 1 113 . 1 1 15 15 LEU HA H 1 4.281 0.004 . 1 . . . . 15 Leu HA . 26674 1 114 . 1 1 15 15 LEU HB2 H 1 1.559 0.012 . 2 . . . . 15 Leu HB2 . 26674 1 115 . 1 1 15 15 LEU HB3 H 1 1.590 0.000 . 2 . . . . 15 Leu HB3 . 26674 1 116 . 1 1 15 15 LEU HG H 1 1.481 0.001 . 1 . . . . 15 Leu HG . 26674 1 117 . 1 1 15 15 LEU HD11 H 1 0.760 0.005 . 1 . . . . 15 Leu HD11 . 26674 1 118 . 1 1 15 15 LEU HD12 H 1 0.760 0.005 . 1 . . . . 15 Leu HD12 . 26674 1 119 . 1 1 15 15 LEU HD13 H 1 0.760 0.005 . 1 . . . . 15 Leu HD13 . 26674 1 120 . 1 1 15 15 LEU CA C 13 54.698 0.000 . 1 . . . . 15 Leu CA . 26674 1 121 . 1 1 15 15 LEU CB C 13 41.642 0.000 . 1 . . . . 15 Leu CB . 26674 1 122 . 1 1 15 15 LEU N N 15 120.967 0.000 . 1 . . . . 15 Leu N . 26674 1 123 . 1 1 16 16 TYR H H 1 8.265 0.004 . 1 . . . . 16 Tyr H . 26674 1 124 . 1 1 16 16 TYR HA H 1 4.619 0.011 . 1 . . . . 16 Tyr HA . 26674 1 125 . 1 1 16 16 TYR HB2 H 1 3.050 0.008 . 2 . . . . 16 Tyr HB2 . 26674 1 126 . 1 1 16 16 TYR HB3 H 1 3.047 0.001 . 2 . . . . 16 Tyr HB3 . 26674 1 127 . 1 1 16 16 TYR HD1 H 1 7.169 0.006 . 3 . . . . 16 Tyr HD1 . 26674 1 128 . 1 1 16 16 TYR HD2 H 1 7.169 0.006 . 3 . . . . 16 Tyr HD2 . 26674 1 129 . 1 1 16 16 TYR HE1 H 1 6.861 0.005 . 3 . . . . 16 Tyr HE1 . 26674 1 130 . 1 1 16 16 TYR HE2 H 1 6.861 0.005 . 3 . . . . 16 Tyr HE2 . 26674 1 131 . 1 1 16 16 TYR CA C 13 56.984 0.000 . 1 . . . . 16 Tyr CA . 26674 1 132 . 1 1 16 16 TYR CB C 13 39.033 0.000 . 1 . . . . 16 Tyr CB . 26674 1 133 . 1 1 16 16 TYR N N 15 123.142 0.000 . 1 . . . . 16 Tyr N . 26674 1 134 . 1 1 17 17 CYS H H 1 9.056 0.002 . 1 . . . . 17 Cys H . 26674 1 135 . 1 1 17 17 CYS HA H 1 4.657 0.015 . 1 . . . . 17 Cys HA . 26674 1 136 . 1 1 17 17 CYS HB2 H 1 2.351 0.010 . 2 . . . . 17 Cys HB2 . 26674 1 137 . 1 1 17 17 CYS HB3 H 1 3.296 0.008 . 2 . . . . 17 Cys HB3 . 26674 1 138 . 1 1 17 17 CYS CA C 13 54.470 0.000 . 1 . . . . 17 Cys CA . 26674 1 139 . 1 1 17 17 CYS CB C 13 36.672 0.008 . 1 . . . . 17 Cys CB . 26674 1 140 . 1 1 17 17 CYS N N 15 122.333 0.000 . 1 . . . . 17 Cys N . 26674 1 141 . 1 1 18 18 CYS H H 1 10.117 0.001 . 1 . . . . 18 Cys H . 26674 1 142 . 1 1 18 18 CYS HA H 1 4.320 0.009 . 1 . . . . 18 Cys HA . 26674 1 143 . 1 1 18 18 CYS HB2 H 1 2.719 0.007 . 2 . . . . 18 Cys HB2 . 26674 1 144 . 1 1 18 18 CYS HB3 H 1 3.162 0.015 . 2 . . . . 18 Cys HB3 . 26674 1 145 . 1 1 18 18 CYS CA C 13 56.187 0.000 . 1 . . . . 18 Cys CA . 26674 1 146 . 1 1 18 18 CYS CB C 13 38.387 0.000 . 1 . . . . 18 Cys CB . 26674 1 147 . 1 1 18 18 CYS N N 15 127.803 0.000 . 1 . . . . 18 Cys N . 26674 1 148 . 1 1 19 19 SER H H 1 9.244 0.002 . 1 . . . . 19 Ser H . 26674 1 149 . 1 1 19 19 SER HA H 1 4.272 0.014 . 1 . . . . 19 Ser HA . 26674 1 150 . 1 1 19 19 SER HB2 H 1 3.732 0.007 . 2 . . . . 19 Ser HB2 . 26674 1 151 . 1 1 19 19 SER HB3 H 1 4.256 0.000 . 2 . . . . 19 Ser HB3 . 26674 1 152 . 1 1 19 19 SER CA C 13 57.842 0.000 . 1 . . . . 19 Ser CA . 26674 1 153 . 1 1 19 19 SER CB C 13 64.654 0.005 . 1 . . . . 19 Ser CB . 26674 1 154 . 1 1 19 19 SER N N 15 113.457 0.000 . 1 . . . . 19 Ser N . 26674 1 155 . 1 1 20 20 GLY H H 1 7.720 0.002 . 1 . . . . 20 Gly H . 26674 1 156 . 1 1 20 20 GLY HA2 H 1 3.794 0.008 . 2 . . . . 20 Gly HA2 . 26674 1 157 . 1 1 20 20 GLY HA3 H 1 4.264 0.006 . 2 . . . . 20 Gly HA3 . 26674 1 158 . 1 1 20 20 GLY CA C 13 45.048 0.000 . 1 . . . . 20 Gly CA . 26674 1 159 . 1 1 20 20 GLY N N 15 108.007 0.000 . 1 . . . . 20 Gly N . 26674 1 160 . 1 1 21 21 PHE H H 1 8.622 0.002 . 1 . . . . 21 Phe H . 26674 1 161 . 1 1 21 21 PHE HA H 1 4.966 0.019 . 1 . . . . 21 Phe HA . 26674 1 162 . 1 1 21 21 PHE HB2 H 1 2.794 0.007 . 2 . . . . 21 Phe HB2 . 26674 1 163 . 1 1 21 21 PHE HB3 H 1 3.182 0.001 . 2 . . . . 21 Phe HB3 . 26674 1 164 . 1 1 21 21 PHE HD1 H 1 7.143 0.003 . 3 . . . . 21 Phe HD1 . 26674 1 165 . 1 1 21 21 PHE HD2 H 1 7.143 0.003 . 3 . . . . 21 Phe HD2 . 26674 1 166 . 1 1 21 21 PHE HE1 H 1 7.358 0.003 . 3 . . . . 21 Phe HE1 . 26674 1 167 . 1 1 21 21 PHE HE2 H 1 7.358 0.003 . 3 . . . . 21 Phe HE2 . 26674 1 168 . 1 1 21 21 PHE HZ H 1 7.409 0.002 . 1 . . . . 21 Phe HZ . 26674 1 169 . 1 1 21 21 PHE CA C 13 56.167 0.000 . 1 . . . . 21 Phe CA . 26674 1 170 . 1 1 21 21 PHE CB C 13 40.016 0.025 . 1 . . . . 21 Phe CB . 26674 1 171 . 1 1 21 21 PHE N N 15 122.142 0.000 . 1 . . . . 21 Phe N . 26674 1 172 . 1 1 22 22 CYS H H 1 8.447 0.003 . 1 . . . . 22 Cys H . 26674 1 173 . 1 1 22 22 CYS HA H 1 4.733 0.005 . 1 . . . . 22 Cys HA . 26674 1 174 . 1 1 22 22 CYS HB2 H 1 2.672 0.001 . 2 . . . . 22 Cys HB2 . 26674 1 175 . 1 1 22 22 CYS HB3 H 1 3.016 0.012 . 2 . . . . 22 Cys HB3 . 26674 1 176 . 1 1 22 22 CYS CA C 13 53.219 0.000 . 1 . . . . 22 Cys CA . 26674 1 177 . 1 1 22 22 CYS CB C 13 39.353 0.028 . 1 . . . . 22 Cys CB . 26674 1 178 . 1 1 22 22 CYS N N 15 116.713 0.000 . 1 . . . . 22 Cys N . 26674 1 179 . 1 1 23 23 ASP H H 1 8.290 0.002 . 1 . . . . 23 Asp H . 26674 1 180 . 1 1 23 23 ASP HA H 1 4.313 0.001 . 1 . . . . 23 Asp HA . 26674 1 181 . 1 1 23 23 ASP HB2 H 1 2.369 0.003 . 2 . . . . 23 Asp HB2 . 26674 1 182 . 1 1 23 23 ASP HB3 H 1 3.280 0.004 . 2 . . . . 23 Asp HB3 . 26674 1 183 . 1 1 23 23 ASP CA C 13 53.094 0.000 . 1 . . . . 23 Asp CA . 26674 1 184 . 1 1 23 23 ASP CB C 13 38.963 0.000 . 1 . . . . 23 Asp CB . 26674 1 185 . 1 1 23 23 ASP N N 15 129.376 0.000 . 1 . . . . 23 Asp N . 26674 1 186 . 1 1 24 24 SER H H 1 8.762 0.003 . 1 . . . . 24 Ser H . 26674 1 187 . 1 1 24 24 SER HA H 1 4.043 0.005 . 1 . . . . 24 Ser HA . 26674 1 188 . 1 1 24 24 SER HB3 H 1 3.849 0.003 . 1 . . . . 24 Ser HB3 . 26674 1 189 . 1 1 24 24 SER CA C 13 60.577 0.000 . 1 . . . . 24 Ser CA . 26674 1 190 . 1 1 24 24 SER CB C 13 62.597 0.000 . 1 . . . . 24 Ser CB . 26674 1 191 . 1 1 24 24 SER N N 15 121.077 0.000 . 1 . . . . 24 Ser N . 26674 1 192 . 1 1 25 25 TYR H H 1 8.263 0.008 . 1 . . . . 25 Tyr H . 26674 1 193 . 1 1 25 25 TYR HA H 1 4.449 0.003 . 1 . . . . 25 Tyr HA . 26674 1 194 . 1 1 25 25 TYR HB2 H 1 3.265 0.004 . 2 . . . . 25 Tyr HB2 . 26674 1 195 . 1 1 25 25 TYR HB3 H 1 3.224 0.005 . 2 . . . . 25 Tyr HB3 . 26674 1 196 . 1 1 25 25 TYR HD1 H 1 7.277 0.004 . 3 . . . . 25 Tyr HD1 . 26674 1 197 . 1 1 25 25 TYR HD2 H 1 7.277 0.004 . 3 . . . . 25 Tyr HD2 . 26674 1 198 . 1 1 25 25 TYR HE1 H 1 6.886 0.004 . 3 . . . . 25 Tyr HE1 . 26674 1 199 . 1 1 25 25 TYR HE2 H 1 6.886 0.004 . 3 . . . . 25 Tyr HE2 . 26674 1 200 . 1 1 25 25 TYR CA C 13 60.270 0.000 . 1 . . . . 25 Tyr CA . 26674 1 201 . 1 1 25 25 TYR CB C 13 37.771 0.000 . 1 . . . . 25 Tyr CB . 26674 1 202 . 1 1 25 25 TYR N N 15 120.608 0.000 . 1 . . . . 25 Tyr N . 26674 1 203 . 1 1 26 26 THR H H 1 7.680 0.002 . 1 . . . . 26 Thr H . 26674 1 204 . 1 1 26 26 THR HA H 1 4.205 0.011 . 1 . . . . 26 Thr HA . 26674 1 205 . 1 1 26 26 THR HB H 1 4.345 0.008 . 1 . . . . 26 Thr HB . 26674 1 206 . 1 1 26 26 THR HG21 H 1 1.246 0.006 . 1 . . . . 26 Thr HG21 . 26674 1 207 . 1 1 26 26 THR HG22 H 1 1.246 0.006 . 1 . . . . 26 Thr HG22 . 26674 1 208 . 1 1 26 26 THR HG23 H 1 1.246 0.006 . 1 . . . . 26 Thr HG23 . 26674 1 209 . 1 1 26 26 THR CA C 13 61.597 0.000 . 1 . . . . 26 Thr CA . 26674 1 210 . 1 1 26 26 THR CB C 13 69.313 0.000 . 1 . . . . 26 Thr CB . 26674 1 211 . 1 1 26 26 THR N N 15 106.849 0.000 . 1 . . . . 26 Thr N . 26674 1 212 . 1 1 27 27 LYS H H 1 8.387 0.004 . 1 . . . . 27 Lys H . 26674 1 213 . 1 1 27 27 LYS HA H 1 3.764 0.009 . 1 . . . . 27 Lys HA . 26674 1 214 . 1 1 27 27 LYS HB2 H 1 2.111 0.003 . 2 . . . . 27 Lys HB2 . 26674 1 215 . 1 1 27 27 LYS HB3 H 1 2.171 0.003 . 2 . . . . 27 Lys HB3 . 26674 1 216 . 1 1 27 27 LYS HG2 H 1 1.337 0.001 . 2 . . . . 27 Lys HG2 . 26674 1 217 . 1 1 27 27 LYS HG3 H 1 1.335 0.001 . 2 . . . . 27 Lys HG3 . 26674 1 218 . 1 1 27 27 LYS HD2 H 1 1.610 0.003 . 2 . . . . 27 Lys HD2 . 26674 1 219 . 1 1 27 27 LYS HD3 H 1 1.687 0.021 . 2 . . . . 27 Lys HD3 . 26674 1 220 . 1 1 27 27 LYS HE2 H 1 3.029 0.003 . 2 . . . . 27 Lys HE2 . 26674 1 221 . 1 1 27 27 LYS HE3 H 1 3.032 0.005 . 2 . . . . 27 Lys HE3 . 26674 1 222 . 1 1 27 27 LYS HZ1 H 1 7.477 0.014 . 1 . . . . 27 Lys HZ1 . 26674 1 223 . 1 1 27 27 LYS HZ2 H 1 7.477 0.014 . 1 . . . . 27 Lys HZ2 . 26674 1 224 . 1 1 27 27 LYS HZ3 H 1 7.477 0.014 . 1 . . . . 27 Lys HZ3 . 26674 1 225 . 1 1 27 27 LYS CA C 13 57.221 0.000 . 1 . . . . 27 Lys CA . 26674 1 226 . 1 1 27 27 LYS N N 15 119.520 0.000 . 1 . . . . 27 Lys N . 26674 1 227 . 1 1 28 28 THR H H 1 7.172 0.003 . 1 . . . . 28 Thr H . 26674 1 228 . 1 1 28 28 THR HA H 1 5.291 0.007 . 1 . . . . 28 Thr HA . 26674 1 229 . 1 1 28 28 THR HB H 1 3.738 0.018 . 1 . . . . 28 Thr HB . 26674 1 230 . 1 1 28 28 THR HG21 H 1 1.038 0.011 . 1 . . . . 28 Thr HG21 . 26674 1 231 . 1 1 28 28 THR HG22 H 1 1.038 0.011 . 1 . . . . 28 Thr HG22 . 26674 1 232 . 1 1 28 28 THR HG23 H 1 1.038 0.011 . 1 . . . . 28 Thr HG23 . 26674 1 233 . 1 1 28 28 THR CA C 13 58.884 0.000 . 1 . . . . 28 Thr CA . 26674 1 234 . 1 1 28 28 THR CB C 13 73.381 0.000 . 1 . . . . 28 Thr CB . 26674 1 235 . 1 1 28 28 THR CG2 C 13 22.134 0.000 . 1 . . . . 28 Thr CG2 . 26674 1 236 . 1 1 28 28 THR N N 15 106.931 0.000 . 1 . . . . 28 Thr N . 26674 1 237 . 1 1 29 29 CYS H H 1 8.984 0.008 . 1 . . . . 29 Cys H . 26674 1 238 . 1 1 29 29 CYS HA H 1 5.064 0.002 . 1 . . . . 29 Cys HA . 26674 1 239 . 1 1 29 29 CYS HB2 H 1 2.894 0.012 . 2 . . . . 29 Cys HB2 . 26674 1 240 . 1 1 29 29 CYS HB3 H 1 3.324 0.009 . 2 . . . . 29 Cys HB3 . 26674 1 241 . 1 1 29 29 CYS CA C 13 53.937 0.000 . 1 . . . . 29 Cys CA . 26674 1 242 . 1 1 29 29 CYS CB C 13 37.465 0.000 . 1 . . . . 29 Cys CB . 26674 1 243 . 1 1 29 29 CYS N N 15 121.489 0.000 . 1 . . . . 29 Cys N . 26674 1 244 . 1 1 30 30 LYS H H 1 8.673 0.002 . 1 . . . . 30 Lys H . 26674 1 245 . 1 1 30 30 LYS HA H 1 4.803 0.007 . 1 . . . . 30 Lys HA . 26674 1 246 . 1 1 30 30 LYS HB2 H 1 1.634 0.005 . 2 . . . . 30 Lys HB2 . 26674 1 247 . 1 1 30 30 LYS HB3 H 1 1.937 0.004 . 2 . . . . 30 Lys HB3 . 26674 1 248 . 1 1 30 30 LYS HG2 H 1 1.487 0.002 . 2 . . . . 30 Lys HG2 . 26674 1 249 . 1 1 30 30 LYS HG3 H 1 1.490 0.004 . 2 . . . . 30 Lys HG3 . 26674 1 250 . 1 1 30 30 LYS HD2 H 1 1.746 0.001 . 2 . . . . 30 Lys HD2 . 26674 1 251 . 1 1 30 30 LYS HD3 H 1 1.747 0.002 . 2 . . . . 30 Lys HD3 . 26674 1 252 . 1 1 30 30 LYS HE2 H 1 2.984 0.000 . 2 . . . . 30 Lys HE2 . 26674 1 253 . 1 1 30 30 LYS HE3 H 1 2.990 0.003 . 2 . . . . 30 Lys HE3 . 26674 1 254 . 1 1 30 30 LYS HZ1 H 1 7.597 0.004 . 1 . . . . 30 Lys HZ1 . 26674 1 255 . 1 1 30 30 LYS HZ2 H 1 7.597 0.004 . 1 . . . . 30 Lys HZ2 . 26674 1 256 . 1 1 30 30 LYS HZ3 H 1 7.597 0.004 . 1 . . . . 30 Lys HZ3 . 26674 1 257 . 1 1 30 30 LYS CB C 13 37.045 0.041 . 1 . . . . 30 Lys CB . 26674 1 258 . 1 1 30 30 LYS N N 15 124.282 0.000 . 1 . . . . 30 Lys N . 26674 1 259 . 1 1 31 31 ASP H H 1 8.767 0.002 . 1 . . . . 31 Asp H . 26674 1 260 . 1 1 31 31 ASP HA H 1 4.796 0.000 . 1 . . . . 31 Asp HA . 26674 1 261 . 1 1 31 31 ASP HB2 H 1 2.730 0.057 . 2 . . . . 31 Asp HB2 . 26674 1 262 . 1 1 31 31 ASP HB3 H 1 2.816 0.062 . 2 . . . . 31 Asp HB3 . 26674 1 263 . 1 1 31 31 ASP N N 15 123.790 0.000 . 1 . . . . 31 Asp N . 26674 1 264 . 1 1 32 32 LYS H H 1 8.533 0.001 . 1 . . . . 32 Lys H . 26674 1 265 . 1 1 32 32 LYS HA H 1 4.064 0.007 . 1 . . . . 32 Lys HA . 26674 1 266 . 1 1 32 32 LYS HB2 H 1 1.757 0.002 . 2 . . . . 32 Lys HB2 . 26674 1 267 . 1 1 32 32 LYS HB3 H 1 1.624 0.001 . 2 . . . . 32 Lys HB3 . 26674 1 268 . 1 1 32 32 LYS HG3 H 1 1.277 0.001 . 1 . . . . 32 Lys HG3 . 26674 1 269 . 1 1 32 32 LYS HD3 H 1 1.519 0.002 . 1 . . . . 32 Lys HD3 . 26674 1 270 . 1 1 32 32 LYS HE3 H 1 2.854 0.001 . 1 . . . . 32 Lys HE3 . 26674 1 271 . 1 1 32 32 LYS HZ1 H 1 7.464 0.003 . 1 . . . . 32 Lys HZ1 . 26674 1 272 . 1 1 32 32 LYS HZ2 H 1 7.464 0.003 . 1 . . . . 32 Lys HZ2 . 26674 1 273 . 1 1 32 32 LYS HZ3 H 1 7.464 0.003 . 1 . . . . 32 Lys HZ3 . 26674 1 274 . 1 1 32 32 LYS CA C 13 56.639 0.000 . 1 . . . . 32 Lys CA . 26674 1 275 . 1 1 32 32 LYS N N 15 122.102 0.000 . 1 . . . . 32 Lys N . 26674 1 276 . 1 1 33 33 SER H H 1 8.274 0.002 . 1 . . . . 33 Ser H . 26674 1 277 . 1 1 33 33 SER HA H 1 4.344 0.006 . 1 . . . . 33 Ser HA . 26674 1 278 . 1 1 33 33 SER HB2 H 1 3.789 0.003 . 2 . . . . 33 Ser HB2 . 26674 1 279 . 1 1 33 33 SER HB3 H 1 3.847 0.001 . 2 . . . . 33 Ser HB3 . 26674 1 280 . 1 1 33 33 SER CA C 13 58.107 0.000 . 1 . . . . 33 Ser CA . 26674 1 281 . 1 1 33 33 SER CB C 13 63.155 0.009 . 1 . . . . 33 Ser CB . 26674 1 282 . 1 1 33 33 SER N N 15 116.913 0.000 . 1 . . . . 33 Ser N . 26674 1 283 . 1 1 34 34 SER H H 1 8.216 0.001 . 1 . . . . 34 Ser H . 26674 1 284 . 1 1 34 34 SER HA H 1 4.473 0.008 . 1 . . . . 34 Ser HA . 26674 1 285 . 1 1 34 34 SER HB3 H 1 3.899 0.009 . 1 . . . . 34 Ser HB3 . 26674 1 286 . 1 1 34 34 SER CA C 13 57.883 0.000 . 1 . . . . 34 Ser CA . 26674 1 287 . 1 1 34 34 SER CB C 13 63.628 0.000 . 1 . . . . 34 Ser CB . 26674 1 288 . 1 1 34 34 SER N N 15 117.921 0.000 . 1 . . . . 34 Ser N . 26674 1 289 . 1 1 35 35 ALA H H 1 8.091 0.002 . 1 . . . . 35 Ala H . 26674 1 290 . 1 1 35 35 ALA HA H 1 4.242 0.000 . 1 . . . . 35 Ala HA . 26674 1 291 . 1 1 35 35 ALA HB1 H 1 1.361 0.010 . 1 . . . . 35 Ala HB1 . 26674 1 292 . 1 1 35 35 ALA HB2 H 1 1.361 0.010 . 1 . . . . 35 Ala HB2 . 26674 1 293 . 1 1 35 35 ALA HB3 H 1 1.361 0.010 . 1 . . . . 35 Ala HB3 . 26674 1 294 . 1 1 35 35 ALA CA C 13 51.727 0.000 . 1 . . . . 35 Ala CA . 26674 1 295 . 1 1 35 35 ALA CB C 13 18.815 0.000 . 1 . . . . 35 Ala CB . 26674 1 296 . 1 1 35 35 ALA N N 15 128.348 0.000 . 1 . . . . 35 Ala N . 26674 1 stop_ save_