################################### # 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 11054 _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' 2 $sample_2 isotropic 11054 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 11054 1 6 '3D 1H-15N TOCSY' 2 $sample_2 isotropic 11054 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 2 2 VAL HA H 1 4.179 0.001 . 1 . . . . 2 V HA . 11054 1 2 . 1 1 2 2 VAL HB H 1 2.048 0.004 . 1 . . . . 2 V HB . 11054 1 3 . 1 1 2 2 VAL HG11 H 1 0.938 0.001 . 2 . . . . 2 V QG . 11054 1 4 . 1 1 2 2 VAL HG12 H 1 0.938 0.001 . 2 . . . . 2 V QG . 11054 1 5 . 1 1 2 2 VAL HG13 H 1 0.938 0.001 . 2 . . . . 2 V QG . 11054 1 6 . 1 1 2 2 VAL H H 1 8.595 0.001 . 1 . . . . 2 V H . 11054 1 7 . 1 1 2 2 VAL N N 15 120.754 0.000 . 1 . . . . 2 V N . 11054 1 8 . 1 1 3 3 GLN HA H 1 4.362 0.006 . 1 . . . . 3 Q HA . 11054 1 9 . 1 1 3 3 GLN HB2 H 1 1.970 0.004 . 2 . . . . 3 Q QB . 11054 1 10 . 1 1 3 3 GLN HE21 H 1 7.554 0.001 . 2 . . . . 3 Q HE21 . 11054 1 11 . 1 1 3 3 GLN HE22 H 1 6.909 0.002 . 2 . . . . 3 Q HE22 . 11054 1 12 . 1 1 3 3 GLN HG2 H 1 2.317 0.004 . 2 . . . . 3 Q QG . 11054 1 13 . 1 1 3 3 GLN H H 1 8.580 0.002 . 1 . . . . 3 Q H . 11054 1 14 . 1 1 3 3 GLN N N 15 125.486 0.027 . 1 . . . . 3 Q N . 11054 1 15 . 1 1 3 3 GLN NE2 N 15 112.791 0.005 . 1 . . . . 3 Q NE2 . 11054 1 16 . 1 1 4 4 ILE HA H 1 4.139 0.001 . 1 . . . . 4 I HA . 11054 1 17 . 1 1 4 4 ILE HB H 1 1.828 0.001 . 1 . . . . 4 I HB . 11054 1 18 . 1 1 4 4 ILE HD11 H 1 0.842 0.005 . 1 . . . . 4 I MD . 11054 1 19 . 1 1 4 4 ILE HD12 H 1 0.842 0.005 . 1 . . . . 4 I MD . 11054 1 20 . 1 1 4 4 ILE HD13 H 1 0.842 0.005 . 1 . . . . 4 I MD . 11054 1 21 . 1 1 4 4 ILE HG12 H 1 1.175 0.001 . 2 . . . . 4 I HG12 . 11054 1 22 . 1 1 4 4 ILE HG13 H 1 1.456 0.001 . 2 . . . . 4 I HG13 . 11054 1 23 . 1 1 4 4 ILE HG21 H 1 0.897 0.001 . 1 . . . . 4 I MG . 11054 1 24 . 1 1 4 4 ILE HG22 H 1 0.897 0.001 . 1 . . . . 4 I MG . 11054 1 25 . 1 1 4 4 ILE HG23 H 1 0.897 0.001 . 1 . . . . 4 I MG . 11054 1 26 . 1 1 4 4 ILE H H 1 8.387 0.002 . 1 . . . . 4 I H . 11054 1 27 . 1 1 4 4 ILE N N 15 124.242 0.003 . 1 . . . . 4 I N . 11054 1 28 . 1 1 5 5 LEU HA H 1 4.412 0.003 . 1 . . . . 5 L HA . 11054 1 29 . 1 1 5 5 LEU HB2 H 1 1.618 0.010 . 2 . . . . 5 L QB . 11054 1 30 . 1 1 5 5 LEU HD11 H 1 0.878 0.050 . 2 . . . . 5 L QD . 11054 1 31 . 1 1 5 5 LEU HD12 H 1 0.878 0.050 . 2 . . . . 5 L QD . 11054 1 32 . 1 1 5 5 LEU HD13 H 1 0.878 0.050 . 2 . . . . 5 L QD . 11054 1 33 . 1 1 5 5 LEU HD21 H 1 0.858 0.000 . 2 . . . . 5 L MD2 . 11054 1 34 . 1 1 5 5 LEU HD22 H 1 0.858 0.000 . 2 . . . . 5 L MD2 . 11054 1 35 . 1 1 5 5 LEU HD23 H 1 0.858 0.000 . 2 . . . . 5 L MD2 . 11054 1 36 . 1 1 5 5 LEU HG H 1 1.578 0.002 . 1 . . . . 5 L HG . 11054 1 37 . 1 1 5 5 LEU H H 1 8.417 0.003 . 1 . . . . 5 L H . 11054 1 38 . 1 1 5 5 LEU N N 15 127.219 0.020 . 1 . . . . 5 L N . 11054 1 39 . 1 1 6 6 ARG HA H 1 4.461 0.000 . 1 . . . . 6 R HA . 11054 1 40 . 1 1 6 6 ARG HB2 H 1 1.716 0.007 . 2 . . . . 6 R HB2 . 11054 1 41 . 1 1 6 6 ARG HB3 H 1 1.838 0.005 . 2 . . . . 6 R HB3 . 11054 1 42 . 1 1 6 6 ARG HD2 H 1 3.177 0.001 . 2 . . . . 6 R QD . 11054 1 43 . 1 1 6 6 ARG HE H 1 7.182 0.003 . 1 . . . . 6 R HE . 11054 1 44 . 1 1 6 6 ARG HG2 H 1 1.595 0.007 . 2 . . . . 6 R QG . 11054 1 45 . 1 1 6 6 ARG H H 1 8.167 0.005 . 1 . . . . 6 R H . 11054 1 46 . 1 1 6 6 ARG N N 15 120.754 0.009 . 1 . . . . 6 R N . 11054 1 47 . 1 1 6 6 ARG NE N 15 124.760 0.000 . 1 . . . . 6 R NE . 11054 1 48 . 1 1 7 7 CYS HA H 1 5.037 0.005 . 1 . . . . 7 C HA . 11054 1 49 . 1 1 7 7 CYS HB2 H 1 2.865 0.001 . 2 . . . . 7 C HB2 . 11054 1 50 . 1 1 7 7 CYS HB3 H 1 2.545 0.000 . 2 . . . . 7 C HB3 . 11054 1 51 . 1 1 7 7 CYS H H 1 8.757 0.004 . 1 . . . . 7 C H . 11054 1 52 . 1 1 7 7 CYS N N 15 120.534 0.003 . 1 . . . . 7 C N . 11054 1 53 . 1 1 9 9 ASP HA H 1 4.381 0.007 . 1 . . . . 9 D HA . 11054 1 54 . 1 1 9 9 ASP HB2 H 1 2.604 0.020 . 2 . . . . 9 D QB . 11054 1 55 . 1 1 9 9 ASP H H 1 8.409 0.014 . 1 . . . . 9 D H . 11054 1 56 . 1 1 9 9 ASP N N 15 119.426 0.022 . 1 . . . . 9 D N . 11054 1 57 . 1 1 10 10 GLY HA2 H 1 4.217 0.003 . 2 . . . . 10 G HA2 . 11054 1 58 . 1 1 10 10 GLY HA3 H 1 3.708 0.002 . 2 . . . . 10 G HA3 . 11054 1 59 . 1 1 10 10 GLY H H 1 8.819 0.004 . 1 . . . . 10 G H . 11054 1 60 . 1 1 10 10 GLY N N 15 111.112 0.017 . 1 . . . . 10 G N . 11054 1 61 . 1 1 11 11 MET HA H 1 4.984 0.007 . 1 . . . . 11 M HA . 11054 1 62 . 1 1 11 11 MET HB2 H 1 1.798 0.000 . 2 . . . . 11 M HB2 . 11054 1 63 . 1 1 11 11 MET HB3 H 1 2.023 0.000 . 2 . . . . 11 M HB3 . 11054 1 64 . 1 1 11 11 MET HE1 H 1 2.024 0.000 . 1 . . . . 11 M ME . 11054 1 65 . 1 1 11 11 MET HE2 H 1 2.024 0.000 . 1 . . . . 11 M ME . 11054 1 66 . 1 1 11 11 MET HE3 H 1 2.024 0.000 . 1 . . . . 11 M ME . 11054 1 67 . 1 1 11 11 MET HG2 H 1 2.437 0.002 . 2 . . . . 11 M HG2 . 11054 1 68 . 1 1 11 11 MET HG3 H 1 2.097 0.000 . 2 . . . . 11 M HG3 . 11054 1 69 . 1 1 11 11 MET H H 1 7.990 0.006 . 1 . . . . 11 M H . 11054 1 70 . 1 1 11 11 MET N N 15 118.125 0.001 . 1 . . . . 11 M N . 11054 1 71 . 1 1 12 12 GLN HA H 1 4.616 0.000 . 1 . . . . 12 Q HA . 11054 1 72 . 1 1 12 12 GLN HB2 H 1 1.919 0.002 . 2 . . . . 12 Q QB . 11054 1 73 . 1 1 12 12 GLN HE21 H 1 7.367 0.000 . 2 . . . . 12 Q HE21 . 11054 1 74 . 1 1 12 12 GLN HE22 H 1 6.899 0.000 . 2 . . . . 12 Q HE22 . 11054 1 75 . 1 1 12 12 GLN HG2 H 1 2.186 0.005 . 2 . . . . 12 Q QG . 11054 1 76 . 1 1 12 12 GLN H H 1 9.125 0.004 . 1 . . . . 12 Q H . 11054 1 77 . 1 1 12 12 GLN N N 15 119.055 0.015 . 1 . . . . 12 Q N . 11054 1 78 . 1 1 12 12 GLN NE2 N 15 112.374 0.000 . 1 . . . . 12 Q NE2 . 11054 1 79 . 1 1 13 13 MET HA H 1 4.798 0.001 . 1 . . . . 13 M HA . 11054 1 80 . 1 1 13 13 MET HB2 H 1 2.011 0.000 . 2 . . . . 13 M HB2 . 11054 1 81 . 1 1 13 13 MET HB3 H 1 2.245 0.002 . 2 . . . . 13 M HB3 . 11054 1 82 . 1 1 13 13 MET HE1 H 1 2.001 0.000 . 1 . . . . 13 M ME . 11054 1 83 . 1 1 13 13 MET HE2 H 1 2.001 0.000 . 1 . . . . 13 M ME . 11054 1 84 . 1 1 13 13 MET HE3 H 1 2.001 0.000 . 1 . . . . 13 M ME . 11054 1 85 . 1 1 13 13 MET HG2 H 1 2.676 0.005 . 2 . . . . 13 M QG . 11054 1 86 . 1 1 13 13 MET H H 1 8.704 0.003 . 1 . . . . 13 M H . 11054 1 87 . 1 1 13 13 MET N N 15 123.762 0.014 . 1 . . . . 13 M N . 11054 1 88 . 1 1 14 14 LEU HA H 1 4.627 0.006 . 1 . . . . 14 L HA . 11054 1 89 . 1 1 14 14 LEU HB2 H 1 1.917 0.006 . 2 . . . . 14 L QB . 11054 1 90 . 1 1 14 14 LEU HD11 H 1 0.822 0.004 . 2 . . . . 14 L QD . 11054 1 91 . 1 1 14 14 LEU HD12 H 1 0.822 0.004 . 2 . . . . 14 L QD . 11054 1 92 . 1 1 14 14 LEU HD13 H 1 0.822 0.004 . 2 . . . . 14 L QD . 11054 1 93 . 1 1 14 14 LEU HG H 1 1.767 0.003 . 1 . . . . 14 L HG . 11054 1 94 . 1 1 14 14 LEU H H 1 8.823 0.002 . 1 . . . . 14 L H . 11054 1 95 . 1 1 14 14 LEU N N 15 127.679 0.009 . 1 . . . . 14 L N . 11054 1 96 . 1 1 15 15 ARG HA H 1 4.067 0.007 . 1 . . . . 15 R HA . 11054 1 97 . 1 1 15 15 ARG HB2 H 1 1.858 0.002 . 2 . . . . 15 R QB . 11054 1 98 . 1 1 15 15 ARG HD2 H 1 3.204 0.003 . 2 . . . . 15 R QD . 11054 1 99 . 1 1 15 15 ARG HE H 1 7.260 0.005 . 1 . . . . 15 R HE . 11054 1 100 . 1 1 15 15 ARG HG2 H 1 1.698 0.004 . 2 . . . . 15 R QG . 11054 1 101 . 1 1 15 15 ARG H H 1 8.958 0.022 . 1 . . . . 15 R H . 11054 1 102 . 1 1 15 15 ARG N N 15 122.063 0.006 . 1 . . . . 15 R N . 11054 1 103 . 1 1 15 15 ARG NE N 15 124.364 0.000 . 1 . . . . 15 R NE . 11054 1 104 . 1 1 16 16 SER HA H 1 4.270 0.001 . 1 . . . . 16 S HA . 11054 1 105 . 1 1 16 16 SER HB2 H 1 4.089 0.001 . 2 . . . . 16 S HB2 . 11054 1 106 . 1 1 16 16 SER HB3 H 1 3.882 0.002 . 2 . . . . 16 S HB3 . 11054 1 107 . 1 1 16 16 SER H H 1 7.751 0.001 . 1 . . . . 16 S H . 11054 1 108 . 1 1 16 16 SER N N 15 110.846 0.017 . 1 . . . . 16 S N . 11054 1 109 . 1 1 17 17 GLY HA2 H 1 4.368 0.008 . 2 . . . . 17 G HA2 . 11054 1 110 . 1 1 17 17 GLY HA3 H 1 3.797 0.002 . 2 . . . . 17 G HA3 . 11054 1 111 . 1 1 17 17 GLY H H 1 8.272 0.004 . 1 . . . . 17 G H . 11054 1 112 . 1 1 17 17 GLY N N 15 110.828 0.031 . 1 . . . . 17 G N . 11054 1 113 . 1 1 18 18 GLN HA H 1 4.341 0.005 . 1 . . . . 18 Q HA . 11054 1 114 . 1 1 18 18 GLN HB2 H 1 1.962 0.002 . 2 . . . . 18 Q HB2 . 11054 1 115 . 1 1 18 18 GLN HB3 H 1 1.806 0.001 . 2 . . . . 18 Q HB3 . 11054 1 116 . 1 1 18 18 GLN HE21 H 1 7.579 0.002 . 2 . . . . 18 Q HE21 . 11054 1 117 . 1 1 18 18 GLN HE22 H 1 6.893 0.001 . 2 . . . . 18 Q HE22 . 11054 1 118 . 1 1 18 18 GLN HG2 H 1 2.303 0.000 . 2 . . . . 18 Q QG . 11054 1 119 . 1 1 18 18 GLN H H 1 7.357 0.004 . 1 . . . . 18 Q H . 11054 1 120 . 1 1 18 18 GLN N N 15 118.617 0.021 . 1 . . . . 18 Q N . 11054 1 121 . 1 1 18 18 GLN NE2 N 15 112.732 0.038 . 1 . . . . 18 Q NE2 . 11054 1 122 . 1 1 19 19 CYS HA H 1 5.386 0.005 . 1 . . . . 19 C HA . 11054 1 123 . 1 1 19 19 CYS HB2 H 1 2.954 0.004 . 2 . . . . 19 C HB2 . 11054 1 124 . 1 1 19 19 CYS HB3 H 1 2.817 0.002 . 2 . . . . 19 C HB3 . 11054 1 125 . 1 1 19 19 CYS H H 1 8.669 0.003 . 1 . . . . 19 C H . 11054 1 126 . 1 1 19 19 CYS N N 15 121.417 0.006 . 1 . . . . 19 C N . 11054 1 127 . 1 1 20 20 VAL HA H 1 4.663 0.006 . 1 . . . . 20 V HA . 11054 1 128 . 1 1 20 20 VAL HB H 1 2.176 0.001 . 1 . . . . 20 V HB . 11054 1 129 . 1 1 20 20 VAL HG11 H 1 0.913 0.000 . 2 . . . . 20 V MG1 . 11054 1 130 . 1 1 20 20 VAL HG12 H 1 0.913 0.000 . 2 . . . . 20 V MG1 . 11054 1 131 . 1 1 20 20 VAL HG13 H 1 0.913 0.000 . 2 . . . . 20 V MG1 . 11054 1 132 . 1 1 20 20 VAL HG21 H 1 0.876 0.000 . 2 . . . . 20 V MG2 . 11054 1 133 . 1 1 20 20 VAL HG22 H 1 0.876 0.000 . 2 . . . . 20 V MG2 . 11054 1 134 . 1 1 20 20 VAL HG23 H 1 0.876 0.000 . 2 . . . . 20 V MG2 . 11054 1 135 . 1 1 20 20 VAL H H 1 9.182 0.003 . 1 . . . . 20 V H . 11054 1 136 . 1 1 20 20 VAL N N 15 119.068 0.016 . 1 . . . . 20 V N . 11054 1 137 . 1 1 21 21 ALA HA H 1 4.593 0.006 . 1 . . . . 21 A HA . 11054 1 138 . 1 1 21 21 ALA HB1 H 1 1.453 0.000 . 1 . . . . 21 A MB . 11054 1 139 . 1 1 21 21 ALA HB2 H 1 1.453 0.000 . 1 . . . . 21 A MB . 11054 1 140 . 1 1 21 21 ALA HB3 H 1 1.453 0.000 . 1 . . . . 21 A MB . 11054 1 141 . 1 1 21 21 ALA H H 1 8.789 0.013 . 1 . . . . 21 A H . 11054 1 142 . 1 1 21 21 ALA N N 15 126.246 0.025 . 1 . . . . 21 A N . 11054 1 143 . 1 1 22 22 THR HA H 1 4.390 0.009 . 1 . . . . 22 T HA . 11054 1 144 . 1 1 22 22 THR HB H 1 4.196 0.005 . 1 . . . . 22 T HB . 11054 1 145 . 1 1 22 22 THR HG21 H 1 1.140 0.001 . 1 . . . . 22 T MG . 11054 1 146 . 1 1 22 22 THR HG22 H 1 1.140 0.001 . 1 . . . . 22 T MG . 11054 1 147 . 1 1 22 22 THR HG23 H 1 1.140 0.001 . 1 . . . . 22 T MG . 11054 1 148 . 1 1 22 22 THR H H 1 8.262 0.005 . 1 . . . . 22 T H . 11054 1 149 . 1 1 22 22 THR N N 15 115.107 0.020 . 1 . . . . 22 T N . 11054 1 150 . 1 1 23 23 THR HA H 1 4.366 0.001 . 1 . . . . 23 T HA . 11054 1 151 . 1 1 23 23 THR HB H 1 4.271 0.013 . 1 . . . . 23 T HB . 11054 1 152 . 1 1 23 23 THR HG21 H 1 1.184 0.004 . 1 . . . . 23 T MG . 11054 1 153 . 1 1 23 23 THR HG22 H 1 1.184 0.004 . 1 . . . . 23 T MG . 11054 1 154 . 1 1 23 23 THR HG23 H 1 1.184 0.004 . 1 . . . . 23 T MG . 11054 1 155 . 1 1 23 23 THR H H 1 8.109 0.011 . 1 . . . . 23 T H . 11054 1 156 . 1 1 23 23 THR N N 15 115.710 0.064 . 1 . . . . 23 T N . 11054 1 157 . 1 1 24 24 GLU HA H 1 4.662 0.003 . 1 . . . . 24 E HA . 11054 1 158 . 1 1 24 24 GLU HB2 H 1 2.077 0.004 . 2 . . . . 24 E HB2 . 11054 1 159 . 1 1 24 24 GLU HB3 H 1 1.879 0.009 . 2 . . . . 24 E HB3 . 11054 1 160 . 1 1 24 24 GLU HG2 H 1 2.364 0.050 . 2 . . . . 24 E QG . 11054 1 161 . 1 1 24 24 GLU H H 1 8.279 0.026 . 1 . . . . 24 E H . 11054 1 162 . 1 1 24 24 GLU N N 15 124.041 0.009 . 1 . . . . 24 E N . 11054 1 163 . 1 1 27 27 PHE HA H 1 4.557 0.005 . 1 . . . . 27 F HA . 11054 1 164 . 1 1 27 27 PHE HB2 H 1 3.101 0.006 . 2 . . . . 27 F HB2 . 11054 1 165 . 1 1 27 27 PHE HB3 H 1 2.990 0.000 . 2 . . . . 27 F HB3 . 11054 1 166 . 1 1 27 27 PHE HD1 H 1 7.219 0.000 . 3 . . . . 27 F QD . 11054 1 167 . 1 1 27 27 PHE HE1 H 1 7.313 0.000 . 3 . . . . 27 F QE . 11054 1 168 . 1 1 27 27 PHE H H 1 8.287 0.014 . 1 . . . . 27 F H . 11054 1 169 . 1 1 27 27 PHE HZ H 1 7.274 0.000 . 1 . . . . 27 F HZ . 11054 1 170 . 1 1 27 27 PHE N N 15 120.748 0.000 . 1 . . . . 27 F N . 11054 1 171 . 1 1 28 28 ASP HB2 H 1 2.821 0.001 . 2 . . . . 28 D HB2 . 11054 1 172 . 1 1 28 28 ASP HB3 H 1 2.546 0.002 . 2 . . . . 28 D HB3 . 11054 1 173 . 1 1 28 28 ASP H H 1 8.352 0.005 . 1 . . . . 28 D H . 11054 1 174 . 1 1 28 28 ASP N N 15 124.041 0.007 . 1 . . . . 28 D N . 11054 1 175 . 1 1 30 30 ASP HA H 1 4.649 0.000 . 1 . . . . 30 D HA . 11054 1 176 . 1 1 30 30 ASP HB2 H 1 2.806 0.003 . 2 . . . . 30 D HB2 . 11054 1 177 . 1 1 30 30 ASP HB3 H 1 2.705 0.002 . 2 . . . . 30 D HB3 . 11054 1 178 . 1 1 30 30 ASP H H 1 8.267 0.004 . 1 . . . . 30 D H . 11054 1 179 . 1 1 30 30 ASP N N 15 118.244 0.001 . 1 . . . . 30 D N . 11054 1 180 . 1 1 31 31 SER HA H 1 4.374 0.003 . 1 . . . . 31 S HA . 11054 1 181 . 1 1 31 31 SER HB2 H 1 3.773 0.002 . 2 . . . . 31 S QB . 11054 1 182 . 1 1 31 31 SER H H 1 7.828 0.030 . 1 . . . . 31 S H . 11054 1 183 . 1 1 31 31 SER N N 15 115.431 0.001 . 1 . . . . 31 S N . 11054 1 184 . 1 1 32 32 TYR HA H 1 4.392 0.000 . 1 . . . . 32 Y HA . 11054 1 185 . 1 1 32 32 TYR HB2 H 1 3.068 0.000 . 2 . . . . 32 Y HB2 . 11054 1 186 . 1 1 32 32 TYR HB3 H 1 2.902 0.000 . 2 . . . . 32 Y HB3 . 11054 1 187 . 1 1 32 32 TYR HD1 H 1 7.103 0.002 . 3 . . . . 32 Y QD . 11054 1 188 . 1 1 32 32 TYR HE1 H 1 6.799 0.000 . 3 . . . . 32 Y QE . 11054 1 189 . 1 1 32 32 TYR H H 1 7.694 0.020 . 1 . . . . 32 Y H . 11054 1 190 . 1 1 32 32 TYR N N 15 126.186 0.000 . 1 . . . . 32 Y N . 11054 1 stop_ save_