################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30961 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 TOCSY' . . . 30961 1 2 '2D COSY' . . . 30961 1 3 '2D NOESY' . . . 30961 1 4 '2D 1H-15N HSQC' . . . 30961 1 5 '2D 1H-13C HSQC' . . . 30961 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 3.908 0.001 . 2 . . . . A 1 GLY HA2 . 30961 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.908 0.001 . 2 . . . . A 1 GLY HA3 . 30961 1 3 . 1 . 1 1 1 GLY CA C 13 41.106 0.000 . 1 . . . . A 1 GLY CA . 30961 1 4 . 1 . 1 2 2 ASP H H 1 8.844 0.002 . 1 . . . . A 2 ASP H . 30961 1 5 . 1 . 1 2 2 ASP HA H 1 4.848 0.000 . 1 . . . . A 2 ASP HA . 30961 1 6 . 1 . 1 2 2 ASP HB2 H 1 2.927 0.000 . 2 . . . . A 2 ASP HB2 . 30961 1 7 . 1 . 1 2 2 ASP HB3 H 1 2.809 0.000 . 2 . . . . A 2 ASP HB3 . 30961 1 8 . 1 . 1 3 3 CYS H H 1 8.243 0.001 . 1 . . . . A 3 CYS H . 30961 1 9 . 1 . 1 3 3 CYS HA H 1 4.908 0.000 . 1 . . . . A 3 CYS HA . 30961 1 10 . 1 . 1 3 3 CYS HB2 H 1 3.255 0.000 . 2 . . . . A 3 CYS HB2 . 30961 1 11 . 1 . 1 3 3 CYS HB3 H 1 3.137 0.000 . 2 . . . . A 3 CYS HB3 . 30961 1 12 . 1 . 1 3 3 CYS N N 15 116.516 0.000 . 1 . . . . A 3 CYS N . 30961 1 13 . 1 . 1 4 4 LEU H H 1 8.646 0.002 . 1 . . . . A 4 LEU H . 30961 1 14 . 1 . 1 4 4 LEU HA H 1 4.413 0.000 . 1 . . . . A 4 LEU HA . 30961 1 15 . 1 . 1 4 4 LEU HB2 H 1 1.844 0.000 . 2 . . . . A 4 LEU HB2 . 30961 1 16 . 1 . 1 4 4 LEU HB3 H 1 1.548 0.000 . 2 . . . . A 4 LEU HB3 . 30961 1 17 . 1 . 1 4 4 LEU HD11 H 1 0.869 0.004 . 2 . . . . A 4 LEU HD11 . 30961 1 18 . 1 . 1 4 4 LEU HD12 H 1 0.869 0.004 . 2 . . . . A 4 LEU HD12 . 30961 1 19 . 1 . 1 4 4 LEU HD13 H 1 0.869 0.004 . 2 . . . . A 4 LEU HD13 . 30961 1 20 . 1 . 1 4 4 LEU HD21 H 1 0.943 0.002 . 2 . . . . A 4 LEU HD21 . 30961 1 21 . 1 . 1 4 4 LEU HD22 H 1 0.943 0.002 . 2 . . . . A 4 LEU HD22 . 30961 1 22 . 1 . 1 4 4 LEU HD23 H 1 0.943 0.002 . 2 . . . . A 4 LEU HD23 . 30961 1 23 . 1 . 1 4 4 LEU CD1 C 13 20.656 0.000 . 1 . . . . A 4 LEU CD1 . 30961 1 24 . 1 . 1 4 4 LEU CD2 C 13 23.587 0.000 . 1 . . . . A 4 LEU CD2 . 30961 1 25 . 1 . 1 4 4 LEU N N 15 121.330 0.000 . 1 . . . . A 4 LEU N . 30961 1 26 . 1 . 1 5 5 GLY H H 1 8.368 0.001 . 1 . . . . A 5 GLY H . 30961 1 27 . 1 . 1 5 5 GLY HA2 H 1 4.152 0.000 . 2 . . . . A 5 GLY HA2 . 30961 1 28 . 1 . 1 5 5 GLY HA3 H 1 3.732 0.000 . 2 . . . . A 5 GLY HA3 . 30961 1 29 . 1 . 1 5 5 GLY N N 15 108.496 0.000 . 1 . . . . A 5 GLY N . 30961 1 30 . 1 . 1 6 6 TRP H H 1 8.109 0.001 . 1 . . . . A 6 TRP H . 30961 1 31 . 1 . 1 6 6 TRP HA H 1 3.538 0.000 . 1 . . . . A 6 TRP HA . 30961 1 32 . 1 . 1 6 6 TRP HB2 H 1 3.142 0.000 . 2 . . . . A 6 TRP HB2 . 30961 1 33 . 1 . 1 6 6 TRP HB3 H 1 3.069 0.000 . 2 . . . . A 6 TRP HB3 . 30961 1 34 . 1 . 1 6 6 TRP HD1 H 1 6.958 0.000 . 1 . . . . A 6 TRP HD1 . 30961 1 35 . 1 . 1 6 6 TRP HE1 H 1 10.024 0.002 . 1 . . . . A 6 TRP HE1 . 30961 1 36 . 1 . 1 6 6 TRP HZ2 H 1 7.471 0.001 . 1 . . . . A 6 TRP HZ2 . 30961 1 37 . 1 . 1 6 6 TRP HZ3 H 1 6.825 0.000 . 1 . . . . A 6 TRP HZ3 . 30961 1 38 . 1 . 1 6 6 TRP HH2 H 1 7.278 0.000 . 1 . . . . A 6 TRP HH2 . 30961 1 39 . 1 . 1 6 6 TRP N N 15 118.931 0.000 . 1 . . . . A 6 TRP N . 30961 1 40 . 1 . 1 6 6 TRP NE1 N 15 129.838 0.000 . 1 . . . . A 6 TRP NE1 . 30961 1 41 . 1 . 1 7 7 PHE H H 1 9.206 0.001 . 1 . . . . A 7 PHE H . 30961 1 42 . 1 . 1 7 7 PHE HA H 1 3.636 0.000 . 1 . . . . A 7 PHE HA . 30961 1 43 . 1 . 1 7 7 PHE HB2 H 1 2.579 0.000 . 2 . . . . A 7 PHE HB2 . 30961 1 44 . 1 . 1 7 7 PHE HB3 H 1 3.076 0.000 . 2 . . . . A 7 PHE HB3 . 30961 1 45 . 1 . 1 7 7 PHE HD1 H 1 6.402 0.001 . 1 . . . . A 7 PHE HD1 . 30961 1 46 . 1 . 1 7 7 PHE HD2 H 1 6.402 0.001 . 1 . . . . A 7 PHE HD2 . 30961 1 47 . 1 . 1 7 7 PHE HE1 H 1 6.817 0.000 . 1 . . . . A 7 PHE HE1 . 30961 1 48 . 1 . 1 7 7 PHE HE2 H 1 6.817 0.000 . 1 . . . . A 7 PHE HE2 . 30961 1 49 . 1 . 1 7 7 PHE HZ H 1 6.981 0.003 . 1 . . . . A 7 PHE HZ . 30961 1 50 . 1 . 1 8 8 SER H H 1 8.097 0.001 . 1 . . . . A 8 SER H . 30961 1 51 . 1 . 1 8 8 SER HA H 1 4.442 0.000 . 1 . . . . A 8 SER HA . 30961 1 52 . 1 . 1 8 8 SER HB2 H 1 3.873 0.003 . 2 . . . . A 8 SER HB2 . 30961 1 53 . 1 . 1 8 8 SER HB3 H 1 3.873 0.003 . 2 . . . . A 8 SER HB3 . 30961 1 54 . 1 . 1 8 8 SER CB C 13 61.635 0.000 . 1 . . . . A 8 SER CB . 30961 1 55 . 1 . 1 8 8 SER N N 15 116.507 0.000 . 1 . . . . A 8 SER N . 30961 1 56 . 1 . 1 9 9 GLY H H 1 8.939 0.001 . 1 . . . . A 9 GLY H . 30961 1 57 . 1 . 1 9 9 GLY HA2 H 1 3.647 0.000 . 2 . . . . A 9 GLY HA2 . 30961 1 58 . 1 . 1 9 9 GLY HA3 H 1 4.168 0.001 . 2 . . . . A 9 GLY HA3 . 30961 1 59 . 1 . 1 9 9 GLY CA C 13 43.920 0.018 . 1 . . . . A 9 GLY CA . 30961 1 60 . 1 . 1 9 9 GLY N N 15 112.521 0.000 . 1 . . . . A 9 GLY N . 30961 1 61 . 1 . 1 10 10 CYS H H 1 8.005 0.002 . 1 . . . . A 10 CYS H . 30961 1 62 . 1 . 1 10 10 CYS HA H 1 4.830 0.000 . 1 . . . . A 10 CYS HA . 30961 1 63 . 1 . 1 10 10 CYS HB2 H 1 3.085 0.001 . 2 . . . . A 10 CYS HB2 . 30961 1 64 . 1 . 1 10 10 CYS HB3 H 1 3.024 0.004 . 2 . . . . A 10 CYS HB3 . 30961 1 65 . 1 . 1 10 10 CYS CB C 13 47.040 0.021 . 1 . . . . A 10 CYS CB . 30961 1 66 . 1 . 1 10 10 CYS N N 15 120.047 0.000 . 1 . . . . A 10 CYS N . 30961 1 67 . 1 . 1 11 11 ASP H H 1 8.837 0.003 . 1 . . . . A 11 ASP H . 30961 1 68 . 1 . 1 11 11 ASP HA H 1 4.896 0.002 . 1 . . . . A 11 ASP HA . 30961 1 69 . 1 . 1 11 11 ASP HB2 H 1 2.571 0.000 . 2 . . . . A 11 ASP HB2 . 30961 1 70 . 1 . 1 11 11 ASP HB3 H 1 2.913 0.000 . 2 . . . . A 11 ASP HB3 . 30961 1 71 . 1 . 1 12 12 PRO HA H 1 3.675 0.005 . 1 . . . . A 12 PRO HA . 30961 1 72 . 1 . 1 12 12 PRO HB2 H 1 0.622 0.002 . 2 . . . . A 12 PRO HB2 . 30961 1 73 . 1 . 1 12 12 PRO HB3 H 1 1.656 0.004 . 2 . . . . A 12 PRO HB3 . 30961 1 74 . 1 . 1 12 12 PRO HG2 H 1 1.131 0.001 . 2 . . . . A 12 PRO HG2 . 30961 1 75 . 1 . 1 12 12 PRO HG3 H 1 0.955 0.002 . 2 . . . . A 12 PRO HG3 . 30961 1 76 . 1 . 1 12 12 PRO HD2 H 1 3.104 0.003 . 2 . . . . A 12 PRO HD2 . 30961 1 77 . 1 . 1 12 12 PRO HD3 H 1 3.104 0.003 . 2 . . . . A 12 PRO HD3 . 30961 1 78 . 1 . 1 12 12 PRO CA C 13 61.560 0.000 . 1 . . . . A 12 PRO CA . 30961 1 79 . 1 . 1 12 12 PRO CB C 13 29.457 0.000 . 1 . . . . A 12 PRO CB . 30961 1 80 . 1 . 1 13 13 ASN H H 1 7.785 0.000 . 1 . . . . A 13 ASN H . 30961 1 81 . 1 . 1 13 13 ASN HA H 1 4.725 0.000 . 1 . . . . A 13 ASN HA . 30961 1 82 . 1 . 1 13 13 ASN HB2 H 1 2.791 0.000 . 2 . . . . A 13 ASN HB2 . 30961 1 83 . 1 . 1 13 13 ASN HB3 H 1 2.917 0.000 . 2 . . . . A 13 ASN HB3 . 30961 1 84 . 1 . 1 13 13 ASN HD21 H 1 7.407 0.003 . 2 . . . . A 13 ASN HD21 . 30961 1 85 . 1 . 1 13 13 ASN HD22 H 1 6.477 0.001 . 2 . . . . A 13 ASN HD22 . 30961 1 86 . 1 . 1 13 13 ASN N N 15 111.862 0.000 . 1 . . . . A 13 ASN N . 30961 1 87 . 1 . 1 13 13 ASN ND2 N 15 109.938 0.006 . 1 . . . . A 13 ASN ND2 . 30961 1 88 . 1 . 1 14 14 ASN H H 1 7.893 0.000 . 1 . . . . A 14 ASN H . 30961 1 89 . 1 . 1 14 14 ASN HA H 1 4.652 0.000 . 1 . . . . A 14 ASN HA . 30961 1 90 . 1 . 1 14 14 ASN HB2 H 1 2.646 0.000 . 2 . . . . A 14 ASN HB2 . 30961 1 91 . 1 . 1 14 14 ASN HB3 H 1 2.583 0.000 . 2 . . . . A 14 ASN HB3 . 30961 1 92 . 1 . 1 14 14 ASN HD21 H 1 7.646 0.001 . 2 . . . . A 14 ASN HD21 . 30961 1 93 . 1 . 1 14 14 ASN HD22 H 1 6.824 0.001 . 2 . . . . A 14 ASN HD22 . 30961 1 94 . 1 . 1 14 14 ASN N N 15 119.887 0.000 . 1 . . . . A 14 ASN N . 30961 1 95 . 1 . 1 14 14 ASN ND2 N 15 111.121 0.018 . 1 . . . . A 14 ASN ND2 . 30961 1 96 . 1 . 1 15 15 ASN H H 1 8.828 0.002 . 1 . . . . A 15 ASN H . 30961 1 97 . 1 . 1 15 15 ASN HA H 1 4.277 0.000 . 1 . . . . A 15 ASN HA . 30961 1 98 . 1 . 1 15 15 ASN HB2 H 1 2.794 0.000 . 2 . . . . A 15 ASN HB2 . 30961 1 99 . 1 . 1 15 15 ASN HB3 H 1 2.937 0.000 . 2 . . . . A 15 ASN HB3 . 30961 1 100 . 1 . 1 15 15 ASN HD21 H 1 7.994 0.000 . 2 . . . . A 15 ASN HD21 . 30961 1 101 . 1 . 1 15 15 ASN HD22 H 1 7.248 0.000 . 2 . . . . A 15 ASN HD22 . 30961 1 102 . 1 . 1 15 15 ASN ND2 N 15 114.273 0.000 . 1 . . . . A 15 ASN ND2 . 30961 1 103 . 1 . 1 16 16 LYS H H 1 8.153 0.002 . 1 . . . . A 16 LYS H . 30961 1 104 . 1 . 1 16 16 LYS HA H 1 4.634 0.000 . 1 . . . . A 16 LYS HA . 30961 1 105 . 1 . 1 16 16 LYS HB2 H 1 2.362 0.000 . 2 . . . . A 16 LYS HB2 . 30961 1 106 . 1 . 1 16 16 LYS HB3 H 1 1.604 0.000 . 2 . . . . A 16 LYS HB3 . 30961 1 107 . 1 . 1 16 16 LYS HG2 H 1 1.475 0.000 . 2 . . . . A 16 LYS HG2 . 30961 1 108 . 1 . 1 16 16 LYS HG3 H 1 1.383 0.000 . 2 . . . . A 16 LYS HG3 . 30961 1 109 . 1 . 1 16 16 LYS HD2 H 1 1.630 0.000 . 2 . . . . A 16 LYS HD2 . 30961 1 110 . 1 . 1 16 16 LYS HD3 H 1 1.630 0.000 . 2 . . . . A 16 LYS HD3 . 30961 1 111 . 1 . 1 16 16 LYS HE2 H 1 2.950 0.000 . 2 . . . . A 16 LYS HE2 . 30961 1 112 . 1 . 1 16 16 LYS HE3 H 1 2.950 0.000 . 2 . . . . A 16 LYS HE3 . 30961 1 113 . 1 . 1 16 16 LYS HZ1 H 1 7.536 0.000 . 1 . . . . A 16 LYS HZ1 . 30961 1 114 . 1 . 1 16 16 LYS HZ2 H 1 7.536 0.000 . 1 . . . . A 16 LYS HZ2 . 30961 1 115 . 1 . 1 16 16 LYS HZ3 H 1 7.536 0.000 . 1 . . . . A 16 LYS HZ3 . 30961 1 116 . 1 . 1 16 16 LYS N N 15 127.913 0.000 . 1 . . . . A 16 LYS N . 30961 1 117 . 1 . 1 17 17 CYS H H 1 8.733 0.000 . 1 . . . . A 17 CYS H . 30961 1 118 . 1 . 1 17 17 CYS HA H 1 5.018 0.000 . 1 . . . . A 17 CYS HA . 30961 1 119 . 1 . 1 17 17 CYS HB2 H 1 3.087 0.003 . 2 . . . . A 17 CYS HB2 . 30961 1 120 . 1 . 1 17 17 CYS HB3 H 1 3.087 0.003 . 2 . . . . A 17 CYS HB3 . 30961 1 121 . 1 . 1 17 17 CYS CB C 13 47.860 0.000 . 1 . . . . A 17 CYS CB . 30961 1 122 . 1 . 1 17 17 CYS N N 15 120.208 0.000 . 1 . . . . A 17 CYS N . 30961 1 123 . 1 . 1 18 18 CYS H H 1 9.717 0.001 . 1 . . . . A 18 CYS H . 30961 1 124 . 1 . 1 18 18 CYS HA H 1 4.542 0.002 . 1 . . . . A 18 CYS HA . 30961 1 125 . 1 . 1 18 18 CYS HB2 H 1 3.472 0.000 . 2 . . . . A 18 CYS HB2 . 30961 1 126 . 1 . 1 18 18 CYS HB3 H 1 2.610 0.000 . 2 . . . . A 18 CYS HB3 . 30961 1 127 . 1 . 1 18 18 CYS CA C 13 52.774 0.000 . 1 . . . . A 18 CYS CA . 30961 1 128 . 1 . 1 18 18 CYS N N 15 121.992 0.000 . 1 . . . . A 18 CYS N . 30961 1 129 . 1 . 1 19 19 GLU H H 1 8.521 0.000 . 1 . . . . A 19 GLU H . 30961 1 130 . 1 . 1 19 19 GLU HA H 1 4.068 0.002 . 1 . . . . A 19 GLU HA . 30961 1 131 . 1 . 1 19 19 GLU HB2 H 1 2.064 0.004 . 2 . . . . A 19 GLU HB2 . 30961 1 132 . 1 . 1 19 19 GLU HB3 H 1 1.996 0.003 . 2 . . . . A 19 GLU HB3 . 30961 1 133 . 1 . 1 19 19 GLU HG2 H 1 2.491 0.000 . 2 . . . . A 19 GLU HG2 . 30961 1 134 . 1 . 1 19 19 GLU HG3 H 1 2.491 0.000 . 2 . . . . A 19 GLU HG3 . 30961 1 135 . 1 . 1 19 19 GLU CA C 13 55.731 0.000 . 1 . . . . A 19 GLU CA . 30961 1 136 . 1 . 1 19 19 GLU CB C 13 25.588 0.003 . 1 . . . . A 19 GLU CB . 30961 1 137 . 1 . 1 19 19 GLU CG C 13 30.411 0.000 . 1 . . . . A 19 GLU CG . 30961 1 138 . 1 . 1 19 19 GLU N N 15 119.876 0.000 . 1 . . . . A 19 GLU N . 30961 1 139 . 1 . 1 20 20 GLY H H 1 8.818 0.000 . 1 . . . . A 20 GLY H . 30961 1 140 . 1 . 1 20 20 GLY HA2 H 1 4.207 0.007 . 2 . . . . A 20 GLY HA2 . 30961 1 141 . 1 . 1 20 20 GLY HA3 H 1 3.522 0.004 . 2 . . . . A 20 GLY HA3 . 30961 1 142 . 1 . 1 20 20 GLY CA C 13 42.217 0.035 . 1 . . . . A 20 GLY CA . 30961 1 143 . 1 . 1 20 20 GLY N N 15 113.934 0.000 . 1 . . . . A 20 GLY N . 30961 1 144 . 1 . 1 21 21 TYR H H 1 7.758 0.000 . 1 . . . . A 21 TYR H . 30961 1 145 . 1 . 1 21 21 TYR HA H 1 5.119 0.000 . 1 . . . . A 21 TYR HA . 30961 1 146 . 1 . 1 21 21 TYR HB2 H 1 3.113 0.000 . 2 . . . . A 21 TYR HB2 . 30961 1 147 . 1 . 1 21 21 TYR HB3 H 1 2.888 0.000 . 2 . . . . A 21 TYR HB3 . 30961 1 148 . 1 . 1 21 21 TYR HD1 H 1 6.688 0.000 . 1 . . . . A 21 TYR HD1 . 30961 1 149 . 1 . 1 21 21 TYR HD2 H 1 6.688 0.000 . 1 . . . . A 21 TYR HD2 . 30961 1 150 . 1 . 1 21 21 TYR HE1 H 1 6.494 0.000 . 1 . . . . A 21 TYR HE1 . 30961 1 151 . 1 . 1 21 21 TYR HE2 H 1 6.494 0.000 . 1 . . . . A 21 TYR HE2 . 30961 1 152 . 1 . 1 21 21 TYR N N 15 117.649 0.000 . 1 . . . . A 21 TYR N . 30961 1 153 . 1 . 1 22 22 VAL H H 1 9.335 0.000 . 1 . . . . A 22 VAL H . 30961 1 154 . 1 . 1 22 22 VAL HA H 1 4.400 0.000 . 1 . . . . A 22 VAL HA . 30961 1 155 . 1 . 1 22 22 VAL HB H 1 1.591 0.000 . 1 . . . . A 22 VAL HB . 30961 1 156 . 1 . 1 22 22 VAL HG11 H 1 0.838 0.001 . 2 . . . . A 22 VAL HG11 . 30961 1 157 . 1 . 1 22 22 VAL HG12 H 1 0.838 0.001 . 2 . . . . A 22 VAL HG12 . 30961 1 158 . 1 . 1 22 22 VAL HG13 H 1 0.838 0.001 . 2 . . . . A 22 VAL HG13 . 30961 1 159 . 1 . 1 22 22 VAL HG21 H 1 0.571 0.001 . 2 . . . . A 22 VAL HG21 . 30961 1 160 . 1 . 1 22 22 VAL HG22 H 1 0.571 0.001 . 2 . . . . A 22 VAL HG22 . 30961 1 161 . 1 . 1 22 22 VAL HG23 H 1 0.571 0.001 . 2 . . . . A 22 VAL HG23 . 30961 1 162 . 1 . 1 22 22 VAL CG1 C 13 18.767 0.000 . 1 . . . . A 22 VAL CG1 . 30961 1 163 . 1 . 1 22 22 VAL CG2 C 13 15.365 0.000 . 1 . . . . A 22 VAL CG2 . 30961 1 164 . 1 . 1 22 22 VAL N N 15 114.877 0.000 . 1 . . . . A 22 VAL N . 30961 1 165 . 1 . 1 23 23 CYS H H 1 8.537 0.000 . 1 . . . . A 23 CYS H . 30961 1 166 . 1 . 1 23 23 CYS HA H 1 4.577 0.000 . 1 . . . . A 23 CYS HA . 30961 1 167 . 1 . 1 23 23 CYS HB2 H 1 2.915 0.000 . 2 . . . . A 23 CYS HB2 . 30961 1 168 . 1 . 1 23 23 CYS HB3 H 1 2.746 0.000 . 2 . . . . A 23 CYS HB3 . 30961 1 169 . 1 . 1 23 23 CYS N N 15 123.246 0.000 . 1 . . . . A 23 CYS N . 30961 1 170 . 1 . 1 24 24 HIS H H 1 8.690 0.000 . 1 . . . . A 24 HIS H . 30961 1 171 . 1 . 1 24 24 HIS HA H 1 5.022 0.000 . 1 . . . . A 24 HIS HA . 30961 1 172 . 1 . 1 24 24 HIS HB2 H 1 3.457 0.000 . 2 . . . . A 24 HIS HB2 . 30961 1 173 . 1 . 1 24 24 HIS HB3 H 1 2.927 0.000 . 2 . . . . A 24 HIS HB3 . 30961 1 174 . 1 . 1 24 24 HIS HD2 H 1 7.248 0.000 . 1 . . . . A 24 HIS HD2 . 30961 1 175 . 1 . 1 24 24 HIS HE1 H 1 8.715 0.000 . 1 . . . . A 24 HIS HE1 . 30961 1 176 . 1 . 1 24 24 HIS CB C 13 28.494 0.021 . 1 . . . . A 24 HIS CB . 30961 1 177 . 1 . 1 24 24 HIS N N 15 123.905 0.000 . 1 . . . . A 24 HIS N . 30961 1 178 . 1 . 1 25 25 TRP H H 1 8.223 0.001 . 1 . . . . A 25 TRP H . 30961 1 179 . 1 . 1 25 25 TRP HA H 1 4.039 0.002 . 1 . . . . A 25 TRP HA . 30961 1 180 . 1 . 1 25 25 TRP HB2 H 1 3.270 0.002 . 2 . . . . A 25 TRP HB2 . 30961 1 181 . 1 . 1 25 25 TRP HB3 H 1 3.147 0.003 . 2 . . . . A 25 TRP HB3 . 30961 1 182 . 1 . 1 25 25 TRP HD1 H 1 7.379 0.000 . 1 . . . . A 25 TRP HD1 . 30961 1 183 . 1 . 1 25 25 TRP HE1 H 1 10.143 0.001 . 1 . . . . A 25 TRP HE1 . 30961 1 184 . 1 . 1 25 25 TRP HE3 H 1 7.594 0.002 . 1 . . . . A 25 TRP HE3 . 30961 1 185 . 1 . 1 25 25 TRP HZ2 H 1 7.460 0.002 . 1 . . . . A 25 TRP HZ2 . 30961 1 186 . 1 . 1 25 25 TRP HZ3 H 1 7.174 0.004 . 1 . . . . A 25 TRP HZ3 . 30961 1 187 . 1 . 1 25 25 TRP HH2 H 1 7.246 0.001 . 1 . . . . A 25 TRP HH2 . 30961 1 188 . 1 . 1 25 25 TRP CA C 13 57.737 0.000 . 1 . . . . A 25 TRP CA . 30961 1 189 . 1 . 1 25 25 TRP CB C 13 26.608 0.000 . 1 . . . . A 25 TRP CB . 30961 1 190 . 1 . 1 25 25 TRP N N 15 120.609 0.000 . 1 . . . . A 25 TRP N . 30961 1 191 . 1 . 1 25 25 TRP NE1 N 15 129.282 0.000 . 1 . . . . A 25 TRP NE1 . 30961 1 192 . 1 . 1 26 26 LYS H H 1 8.165 0.003 . 1 . . . . A 26 LYS H . 30961 1 193 . 1 . 1 26 26 LYS HA H 1 3.759 0.003 . 1 . . . . A 26 LYS HA . 30961 1 194 . 1 . 1 26 26 LYS HB2 H 1 1.393 0.000 . 2 . . . . A 26 LYS HB2 . 30961 1 195 . 1 . 1 26 26 LYS HB3 H 1 1.393 0.000 . 2 . . . . A 26 LYS HB3 . 30961 1 196 . 1 . 1 26 26 LYS HG2 H 1 0.967 0.000 . 2 . . . . A 26 LYS HG2 . 30961 1 197 . 1 . 1 26 26 LYS HG3 H 1 0.812 0.000 . 2 . . . . A 26 LYS HG3 . 30961 1 198 . 1 . 1 26 26 LYS HD2 H 1 1.493 0.000 . 2 . . . . A 26 LYS HD2 . 30961 1 199 . 1 . 1 26 26 LYS HD3 H 1 1.493 0.000 . 2 . . . . A 26 LYS HD3 . 30961 1 200 . 1 . 1 26 26 LYS HE2 H 1 2.875 0.000 . 2 . . . . A 26 LYS HE2 . 30961 1 201 . 1 . 1 26 26 LYS HE3 H 1 2.875 0.000 . 2 . . . . A 26 LYS HE3 . 30961 1 202 . 1 . 1 26 26 LYS HZ1 H 1 7.538 0.000 . 1 . . . . A 26 LYS HZ1 . 30961 1 203 . 1 . 1 26 26 LYS HZ2 H 1 7.538 0.000 . 1 . . . . A 26 LYS HZ2 . 30961 1 204 . 1 . 1 26 26 LYS HZ3 H 1 7.538 0.000 . 1 . . . . A 26 LYS HZ3 . 30961 1 205 . 1 . 1 26 26 LYS CA C 13 55.731 0.000 . 1 . . . . A 26 LYS CA . 30961 1 206 . 1 . 1 26 26 LYS N N 15 116.109 0.000 . 1 . . . . A 26 LYS N . 30961 1 207 . 1 . 1 27 27 TYR H H 1 7.047 0.001 . 1 . . . . A 27 TYR H . 30961 1 208 . 1 . 1 27 27 TYR HA H 1 4.441 0.001 . 1 . . . . A 27 TYR HA . 30961 1 209 . 1 . 1 27 27 TYR HB2 H 1 2.276 0.000 . 2 . . . . A 27 TYR HB2 . 30961 1 210 . 1 . 1 27 27 TYR HB3 H 1 2.517 0.000 . 2 . . . . A 27 TYR HB3 . 30961 1 211 . 1 . 1 27 27 TYR HD1 H 1 7.198 0.000 . 1 . . . . A 27 TYR HD1 . 30961 1 212 . 1 . 1 27 27 TYR HD2 H 1 7.198 0.000 . 1 . . . . A 27 TYR HD2 . 30961 1 213 . 1 . 1 27 27 TYR HE1 H 1 6.777 0.000 . 1 . . . . A 27 TYR HE1 . 30961 1 214 . 1 . 1 27 27 TYR HE2 H 1 6.777 0.000 . 1 . . . . A 27 TYR HE2 . 30961 1 215 . 1 . 1 27 27 TYR N N 15 114.691 0.000 . 1 . . . . A 27 TYR N . 30961 1 216 . 1 . 1 28 28 PRO HA H 1 4.520 0.002 . 1 . . . . A 28 PRO HA . 30961 1 217 . 1 . 1 28 28 PRO HB2 H 1 2.448 0.001 . 2 . . . . A 28 PRO HB2 . 30961 1 218 . 1 . 1 28 28 PRO HB3 H 1 1.378 0.002 . 2 . . . . A 28 PRO HB3 . 30961 1 219 . 1 . 1 28 28 PRO HG2 H 1 1.897 0.002 . 2 . . . . A 28 PRO HG2 . 30961 1 220 . 1 . 1 28 28 PRO HD2 H 1 3.250 0.002 . 2 . . . . A 28 PRO HD2 . 30961 1 221 . 1 . 1 28 28 PRO HD3 H 1 3.180 0.003 . 2 . . . . A 28 PRO HD3 . 30961 1 222 . 1 . 1 28 28 PRO CG C 13 24.634 0.000 . 1 . . . . A 28 PRO CG . 30961 1 223 . 1 . 1 28 28 PRO CD C 13 46.995 0.008 . 1 . . . . A 28 PRO CD . 30961 1 224 . 1 . 1 29 29 TRP H H 1 9.341 0.001 . 1 . . . . A 29 TRP H . 30961 1 225 . 1 . 1 29 29 TRP HA H 1 5.050 0.000 . 1 . . . . A 29 TRP HA . 30961 1 226 . 1 . 1 29 29 TRP HB2 H 1 2.760 0.000 . 2 . . . . A 29 TRP HB2 . 30961 1 227 . 1 . 1 29 29 TRP HB3 H 1 2.249 0.000 . 2 . . . . A 29 TRP HB3 . 30961 1 228 . 1 . 1 29 29 TRP HD1 H 1 6.236 0.000 . 1 . . . . A 29 TRP HD1 . 30961 1 229 . 1 . 1 29 29 TRP HE1 H 1 9.772 0.001 . 1 . . . . A 29 TRP HE1 . 30961 1 230 . 1 . 1 29 29 TRP HE3 H 1 7.082 0.000 . 1 . . . . A 29 TRP HE3 . 30961 1 231 . 1 . 1 29 29 TRP HZ2 H 1 7.398 0.001 . 1 . . . . A 29 TRP HZ2 . 30961 1 232 . 1 . 1 29 29 TRP HZ3 H 1 6.849 0.000 . 1 . . . . A 29 TRP HZ3 . 30961 1 233 . 1 . 1 29 29 TRP HH2 H 1 7.271 0.000 . 1 . . . . A 29 TRP HH2 . 30961 1 234 . 1 . 1 29 29 TRP N N 15 125.805 0.000 . 1 . . . . A 29 TRP N . 30961 1 235 . 1 . 1 29 29 TRP NE1 N 15 128.462 0.000 . 1 . . . . A 29 TRP NE1 . 30961 1 236 . 1 . 1 30 30 CYS H H 1 8.416 0.001 . 1 . . . . A 30 CYS H . 30961 1 237 . 1 . 1 30 30 CYS HA H 1 4.565 0.000 . 1 . . . . A 30 CYS HA . 30961 1 238 . 1 . 1 30 30 CYS HB2 H 1 2.870 0.000 . 2 . . . . A 30 CYS HB2 . 30961 1 239 . 1 . 1 30 30 CYS HB3 H 1 2.389 0.000 . 2 . . . . A 30 CYS HB3 . 30961 1 240 . 1 . 1 31 31 ARG H H 1 8.362 0.002 . 1 . . . . A 31 ARG H . 30961 1 241 . 1 . 1 31 31 ARG HA H 1 4.528 0.000 . 1 . . . . A 31 ARG HA . 30961 1 242 . 1 . 1 31 31 ARG HB2 H 1 1.675 0.000 . 2 . . . . A 31 ARG HB2 . 30961 1 243 . 1 . 1 31 31 ARG HB3 H 1 1.769 0.001 . 2 . . . . A 31 ARG HB3 . 30961 1 244 . 1 . 1 31 31 ARG HG2 H 1 1.483 0.000 . 2 . . . . A 31 ARG HG2 . 30961 1 245 . 1 . 1 31 31 ARG HG3 H 1 1.483 0.000 . 2 . . . . A 31 ARG HG3 . 30961 1 246 . 1 . 1 31 31 ARG HD2 H 1 2.716 0.000 . 2 . . . . A 31 ARG HD2 . 30961 1 247 . 1 . 1 31 31 ARG HD3 H 1 2.984 0.000 . 2 . . . . A 31 ARG HD3 . 30961 1 248 . 1 . 1 31 31 ARG HE H 1 7.167 0.001 . 1 . . . . A 31 ARG HE . 30961 1 249 . 1 . 1 31 31 ARG CB C 13 30.436 0.000 . 1 . . . . A 31 ARG CB . 30961 1 250 . 1 . 1 31 31 ARG N N 15 122.789 0.000 . 1 . . . . A 31 ARG N . 30961 1 251 . 1 . 1 31 31 ARG NE N 15 125.170 0.000 . 1 . . . . A 31 ARG NE . 30961 1 252 . 1 . 1 32 32 TYR H H 1 7.935 0.001 . 1 . . . . A 32 TYR H . 30961 1 253 . 1 . 1 32 32 TYR HA H 1 4.816 0.000 . 1 . . . . A 32 TYR HA . 30961 1 254 . 1 . 1 32 32 TYR HB2 H 1 3.160 0.000 . 2 . . . . A 32 TYR HB2 . 30961 1 255 . 1 . 1 32 32 TYR HB3 H 1 2.791 0.000 . 2 . . . . A 32 TYR HB3 . 30961 1 256 . 1 . 1 32 32 TYR HD1 H 1 7.103 0.000 . 1 . . . . A 32 TYR HD1 . 30961 1 257 . 1 . 1 32 32 TYR HD2 H 1 7.103 0.000 . 1 . . . . A 32 TYR HD2 . 30961 1 258 . 1 . 1 32 32 TYR HE1 H 1 6.605 0.000 . 1 . . . . A 32 TYR HE1 . 30961 1 259 . 1 . 1 32 32 TYR HE2 H 1 6.605 0.000 . 1 . . . . A 32 TYR HE2 . 30961 1 260 . 1 . 1 32 32 TYR N N 15 120.389 0.000 . 1 . . . . A 32 TYR N . 30961 1 261 . 1 . 1 33 33 ASP H H 1 8.803 0.002 . 1 . . . . A 33 ASP H . 30961 1 262 . 1 . 1 33 33 ASP HA H 1 4.653 0.000 . 1 . . . . A 33 ASP HA . 30961 1 263 . 1 . 1 33 33 ASP HB2 H 1 2.796 0.000 . 2 . . . . A 33 ASP HB2 . 30961 1 264 . 1 . 1 33 33 ASP HB3 H 1 2.639 0.000 . 2 . . . . A 33 ASP HB3 . 30961 1 265 . 1 . 1 33 33 ASP N N 15 122.129 0.000 . 1 . . . . A 33 ASP N . 30961 1 266 . 1 . 1 34 34 LEU H H 1 7.715 0.001 . 1 . . . . A 34 LEU H . 30961 1 267 . 1 . 1 34 34 LEU HA H 1 4.289 0.002 . 1 . . . . A 34 LEU HA . 30961 1 268 . 1 . 1 34 34 LEU HB2 H 1 1.569 0.001 . 2 . . . . A 34 LEU HB2 . 30961 1 269 . 1 . 1 34 34 LEU HB3 H 1 1.569 0.001 . 2 . . . . A 34 LEU HB3 . 30961 1 270 . 1 . 1 34 34 LEU HD11 H 1 0.888 0.000 . 2 . . . . A 34 LEU HD11 . 30961 1 271 . 1 . 1 34 34 LEU HD12 H 1 0.888 0.000 . 2 . . . . A 34 LEU HD12 . 30961 1 272 . 1 . 1 34 34 LEU HD13 H 1 0.888 0.000 . 2 . . . . A 34 LEU HD13 . 30961 1 273 . 1 . 1 34 34 LEU HD21 H 1 0.888 0.000 . 2 . . . . A 34 LEU HD21 . 30961 1 274 . 1 . 1 34 34 LEU HD22 H 1 0.888 0.000 . 2 . . . . A 34 LEU HD22 . 30961 1 275 . 1 . 1 34 34 LEU HD23 H 1 0.888 0.000 . 2 . . . . A 34 LEU HD23 . 30961 1 276 . 1 . 1 34 34 LEU CA C 13 52.778 0.000 . 1 . . . . A 34 LEU CA . 30961 1 277 . 1 . 1 34 34 LEU CB C 13 40.193 0.000 . 1 . . . . A 34 LEU CB . 30961 1 278 . 1 . 1 34 34 LEU N N 15 125.146 0.000 . 1 . . . . A 34 LEU N . 30961 1 stop_ save_