################################### # 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 30873 _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 1H-1H TOCSY' . . . 30873 1 2 '2D 1H-1H NOESY' . . . 30873 1 3 '2D 1H-13C HSQC' . . . 30873 1 4 '2D 1H-15N HSQC' . . . 30873 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 2 2 SER H H 1 8.481 0.020 . 1 . . . . A 2 SER H . 30873 1 2 . 1 . 1 2 2 SER HA H 1 4.452 0.020 . 1 . . . . A 2 SER HA . 30873 1 3 . 1 . 1 2 2 SER HB2 H 1 3.786 0.020 . 2 . . . . A 2 SER HB2 . 30873 1 4 . 1 . 1 2 2 SER HB3 H 1 3.786 0.020 . 2 . . . . A 2 SER HB3 . 30873 1 5 . 1 . 1 2 2 SER CA C 13 58.388 0.400 . 1 . . . . A 2 SER CA . 30873 1 6 . 1 . 1 2 2 SER CB C 13 63.803 0.400 . 1 . . . . A 2 SER CB . 30873 1 7 . 1 . 1 3 3 GLU H H 1 8.318 0.020 . 1 . . . . A 3 GLU H . 30873 1 8 . 1 . 1 3 3 GLU HA H 1 4.504 0.020 . 1 . . . . A 3 GLU HA . 30873 1 9 . 1 . 1 3 3 GLU HB2 H 1 2.046 0.020 . 2 . . . . A 3 GLU HB2 . 30873 1 10 . 1 . 1 3 3 GLU HB3 H 1 1.900 0.020 . 2 . . . . A 3 GLU HB3 . 30873 1 11 . 1 . 1 3 3 GLU HG2 H 1 2.358 0.020 . 2 . . . . A 3 GLU HG2 . 30873 1 12 . 1 . 1 3 3 GLU HG3 H 1 2.358 0.020 . 2 . . . . A 3 GLU HG3 . 30873 1 13 . 1 . 1 3 3 GLU CA C 13 55.675 0.400 . 1 . . . . A 3 GLU CA . 30873 1 14 . 1 . 1 4 4 PHE H H 1 8.307 0.020 . 1 . . . . A 4 PHE H . 30873 1 15 . 1 . 1 4 4 PHE HA H 1 4.653 0.020 . 1 . . . . A 4 PHE HA . 30873 1 16 . 1 . 1 4 4 PHE HB2 H 1 3.072 0.020 . 2 . . . . A 4 PHE HB2 . 30873 1 17 . 1 . 1 4 4 PHE HB3 H 1 3.072 0.020 . 2 . . . . A 4 PHE HB3 . 30873 1 18 . 1 . 1 4 4 PHE HD1 H 1 7.178 0.020 . 1 . . . . A 4 PHE HD1 . 30873 1 19 . 1 . 1 4 4 PHE HD2 H 1 7.178 0.020 . 1 . . . . A 4 PHE HD2 . 30873 1 20 . 1 . 1 4 4 PHE CA C 13 57.476 0.400 . 1 . . . . A 4 PHE CA . 30873 1 21 . 1 . 1 4 4 PHE CB C 13 41.206 0.400 . 1 . . . . A 4 PHE CB . 30873 1 22 . 1 . 1 5 5 CYS H H 1 8.243 0.020 . 1 . . . . A 5 CYS H . 30873 1 23 . 1 . 1 5 5 CYS HA H 1 4.295 0.020 . 1 . . . . A 5 CYS HA . 30873 1 24 . 1 . 1 5 5 CYS HB2 H 1 3.080 0.020 . 2 . . . . A 5 CYS HB2 . 30873 1 25 . 1 . 1 5 5 CYS HB3 H 1 2.396 0.020 . 2 . . . . A 5 CYS HB3 . 30873 1 26 . 1 . 1 5 5 CYS CA C 13 55.233 0.400 . 1 . . . . A 5 CYS CA . 30873 1 27 . 1 . 1 6 6 GLY H H 1 7.560 0.020 . 1 . . . . A 6 GLY H . 30873 1 28 . 1 . 1 6 6 GLY HA2 H 1 4.281 0.020 . 2 . . . . A 6 GLY HA2 . 30873 1 29 . 1 . 1 6 6 GLY HA3 H 1 4.063 0.020 . 2 . . . . A 6 GLY HA3 . 30873 1 30 . 1 . 1 7 7 HIS H H 1 8.980 0.020 . 1 . . . . A 7 HIS H . 30873 1 31 . 1 . 1 7 7 HIS HA H 1 4.546 0.020 . 1 . . . . A 7 HIS HA . 30873 1 32 . 1 . 1 7 7 HIS HB2 H 1 3.351 0.020 . 2 . . . . A 7 HIS HB2 . 30873 1 33 . 1 . 1 7 7 HIS HB3 H 1 3.437 0.020 . 2 . . . . A 7 HIS HB3 . 30873 1 34 . 1 . 1 7 7 HIS HD2 H 1 7.462 0.020 . 1 . . . . A 7 HIS HD2 . 30873 1 35 . 1 . 1 7 7 HIS HE1 H 1 8.648 0.020 . 1 . . . . A 7 HIS HE1 . 30873 1 36 . 1 . 1 7 7 HIS CD2 C 13 120.498 0.400 . 1 . . . . A 7 HIS CD2 . 30873 1 37 . 1 . 1 8 8 ASP H H 1 8.956 0.020 . 1 . . . . A 8 ASP H . 30873 1 38 . 1 . 1 8 8 ASP HA H 1 4.670 0.020 . 1 . . . . A 8 ASP HA . 30873 1 39 . 1 . 1 8 8 ASP HB2 H 1 2.805 0.020 . 2 . . . . A 8 ASP HB2 . 30873 1 40 . 1 . 1 8 8 ASP HB3 H 1 2.842 0.020 . 2 . . . . A 8 ASP HB3 . 30873 1 41 . 1 . 1 9 9 VAL H H 1 8.087 0.020 . 1 . . . . A 9 VAL H . 30873 1 42 . 1 . 1 9 9 VAL HA H 1 3.965 0.020 . 1 . . . . A 9 VAL HA . 30873 1 43 . 1 . 1 9 9 VAL HB H 1 2.016 0.020 . 1 . . . . A 9 VAL HB . 30873 1 44 . 1 . 1 9 9 VAL HG11 H 1 0.850 0.020 . 2 . . . . A 9 VAL HG11 . 30873 1 45 . 1 . 1 9 9 VAL HG12 H 1 0.850 0.020 . 2 . . . . A 9 VAL HG12 . 30873 1 46 . 1 . 1 9 9 VAL HG13 H 1 0.850 0.020 . 2 . . . . A 9 VAL HG13 . 30873 1 47 . 1 . 1 9 9 VAL HG21 H 1 0.485 0.020 . 2 . . . . A 9 VAL HG21 . 30873 1 48 . 1 . 1 9 9 VAL HG22 H 1 0.485 0.020 . 2 . . . . A 9 VAL HG22 . 30873 1 49 . 1 . 1 9 9 VAL HG23 H 1 0.485 0.020 . 2 . . . . A 9 VAL HG23 . 30873 1 50 . 1 . 1 9 9 VAL CA C 13 63.837 0.400 . 1 . . . . A 9 VAL CA . 30873 1 51 . 1 . 1 9 9 VAL CG1 C 13 20.940 0.400 . 2 . . . . A 9 VAL CG1 . 30873 1 52 . 1 . 1 9 9 VAL CG2 C 13 21.747 0.400 . 2 . . . . A 9 VAL CG2 . 30873 1 53 . 1 . 1 10 10 GLY H H 1 7.906 0.020 . 1 . . . . A 10 GLY H . 30873 1 54 . 1 . 1 10 10 GLY HA2 H 1 3.588 0.020 . 2 . . . . A 10 GLY HA2 . 30873 1 55 . 1 . 1 10 10 GLY HA3 H 1 2.873 0.020 . 2 . . . . A 10 GLY HA3 . 30873 1 56 . 1 . 1 10 10 GLY CA C 13 46.653 0.400 . 1 . . . . A 10 GLY CA . 30873 1 57 . 1 . 1 11 11 GLU H H 1 8.172 0.020 . 1 . . . . A 11 GLU H . 30873 1 58 . 1 . 1 11 11 GLU HA H 1 4.659 0.020 . 1 . . . . A 11 GLU HA . 30873 1 59 . 1 . 1 11 11 GLU HB2 H 1 1.970 0.020 . 2 . . . . A 11 GLU HB2 . 30873 1 60 . 1 . 1 11 11 GLU HB3 H 1 1.832 0.020 . 2 . . . . A 11 GLU HB3 . 30873 1 61 . 1 . 1 11 11 GLU HG2 H 1 2.297 0.020 . 2 . . . . A 11 GLU HG2 . 30873 1 62 . 1 . 1 11 11 GLU HG3 H 1 2.214 0.020 . 2 . . . . A 11 GLU HG3 . 30873 1 63 . 1 . 1 11 11 GLU CG C 13 33.226 0.400 . 1 . . . . A 11 GLU CG . 30873 1 64 . 1 . 1 12 12 CYS H H 1 8.799 0.020 . 1 . . . . A 12 CYS H . 30873 1 65 . 1 . 1 12 12 CYS HA H 1 5.361 0.020 . 1 . . . . A 12 CYS HA . 30873 1 66 . 1 . 1 12 12 CYS HB2 H 1 3.010 0.020 . 2 . . . . A 12 CYS HB2 . 30873 1 67 . 1 . 1 12 12 CYS HB3 H 1 2.844 0.020 . 2 . . . . A 12 CYS HB3 . 30873 1 68 . 1 . 1 12 12 CYS CA C 13 55.271 0.400 . 1 . . . . A 12 CYS CA . 30873 1 69 . 1 . 1 12 12 CYS CB C 13 42.796 0.400 . 1 . . . . A 12 CYS CB . 30873 1 70 . 1 . 1 13 13 VAL H H 1 9.895 0.020 . 1 . . . . A 13 VAL H . 30873 1 71 . 1 . 1 13 13 VAL HA H 1 5.009 0.020 . 1 . . . . A 13 VAL HA . 30873 1 72 . 1 . 1 13 13 VAL HB H 1 2.308 0.020 . 1 . . . . A 13 VAL HB . 30873 1 73 . 1 . 1 13 13 VAL HG11 H 1 0.872 0.020 . 2 . . . . A 13 VAL HG11 . 30873 1 74 . 1 . 1 13 13 VAL HG12 H 1 0.872 0.020 . 2 . . . . A 13 VAL HG12 . 30873 1 75 . 1 . 1 13 13 VAL HG13 H 1 0.872 0.020 . 2 . . . . A 13 VAL HG13 . 30873 1 76 . 1 . 1 13 13 VAL HG21 H 1 0.872 0.020 . 2 . . . . A 13 VAL HG21 . 30873 1 77 . 1 . 1 13 13 VAL HG22 H 1 0.872 0.020 . 2 . . . . A 13 VAL HG22 . 30873 1 78 . 1 . 1 13 13 VAL HG23 H 1 0.872 0.020 . 2 . . . . A 13 VAL HG23 . 30873 1 79 . 1 . 1 13 13 VAL CG1 C 13 20.167 0.400 . 2 . . . . A 13 VAL CG1 . 30873 1 80 . 1 . 1 14 14 PRO HA H 1 4.540 0.020 . 1 . . . . A 14 PRO HA . 30873 1 81 . 1 . 1 14 14 PRO HB2 H 1 2.549 0.020 . 2 . . . . A 14 PRO HB2 . 30873 1 82 . 1 . 1 14 14 PRO HB3 H 1 1.972 0.020 . 2 . . . . A 14 PRO HB3 . 30873 1 83 . 1 . 1 14 14 PRO HG2 H 1 2.184 0.020 . 2 . . . . A 14 PRO HG2 . 30873 1 84 . 1 . 1 14 14 PRO HG3 H 1 2.309 0.020 . 2 . . . . A 14 PRO HG3 . 30873 1 85 . 1 . 1 14 14 PRO HD2 H 1 3.947 0.020 . 2 . . . . A 14 PRO HD2 . 30873 1 86 . 1 . 1 14 14 PRO HD3 H 1 3.633 0.020 . 2 . . . . A 14 PRO HD3 . 30873 1 87 . 1 . 1 14 14 PRO CA C 13 62.271 0.400 . 1 . . . . A 14 PRO CA . 30873 1 88 . 1 . 1 14 14 PRO CB C 13 31.816 0.400 . 1 . . . . A 14 PRO CB . 30873 1 89 . 1 . 1 15 15 PRO HA H 1 4.044 0.020 . 1 . . . . A 15 PRO HA . 30873 1 90 . 1 . 1 15 15 PRO HB2 H 1 2.390 0.020 . 2 . . . . A 15 PRO HB2 . 30873 1 91 . 1 . 1 15 15 PRO HD2 H 1 3.775 0.020 . 2 . . . . A 15 PRO HD2 . 30873 1 92 . 1 . 1 15 15 PRO HD3 H 1 3.775 0.020 . 2 . . . . A 15 PRO HD3 . 30873 1 93 . 1 . 1 15 15 PRO CA C 13 65.371 0.400 . 1 . . . . A 15 PRO CA . 30873 1 94 . 1 . 1 16 16 LYS H H 1 8.389 0.020 . 1 . . . . A 16 LYS H . 30873 1 95 . 1 . 1 16 16 LYS HA H 1 4.275 0.020 . 1 . . . . A 16 LYS HA . 30873 1 96 . 1 . 1 16 16 LYS HB2 H 1 1.914 0.020 . 2 . . . . A 16 LYS HB2 . 30873 1 97 . 1 . 1 16 16 LYS HB3 H 1 1.757 0.020 . 2 . . . . A 16 LYS HB3 . 30873 1 98 . 1 . 1 16 16 LYS HG2 H 1 1.433 0.020 . 2 . . . . A 16 LYS HG2 . 30873 1 99 . 1 . 1 16 16 LYS HG3 H 1 1.379 0.020 . 2 . . . . A 16 LYS HG3 . 30873 1 100 . 1 . 1 16 16 LYS HD2 H 1 1.648 0.020 . 2 . . . . A 16 LYS HD2 . 30873 1 101 . 1 . 1 16 16 LYS HD3 H 1 1.648 0.020 . 2 . . . . A 16 LYS HD3 . 30873 1 102 . 1 . 1 16 16 LYS HE2 H 1 2.962 0.020 . 2 . . . . A 16 LYS HE2 . 30873 1 103 . 1 . 1 16 16 LYS HE3 H 1 2.962 0.020 . 2 . . . . A 16 LYS HE3 . 30873 1 104 . 1 . 1 16 16 LYS HZ1 H 1 7.559 0.020 . 1 . . . . A 16 LYS HZ1 . 30873 1 105 . 1 . 1 16 16 LYS HZ2 H 1 7.559 0.020 . 1 . . . . A 16 LYS HZ2 . 30873 1 106 . 1 . 1 16 16 LYS HZ3 H 1 7.559 0.020 . 1 . . . . A 16 LYS HZ3 . 30873 1 107 . 1 . 1 16 16 LYS CA C 13 56.770 0.400 . 1 . . . . A 16 LYS CA . 30873 1 108 . 1 . 1 16 16 LYS CG C 13 25.587 0.400 . 1 . . . . A 16 LYS CG . 30873 1 109 . 1 . 1 16 16 LYS CD C 13 28.787 0.400 . 1 . . . . A 16 LYS CD . 30873 1 110 . 1 . 1 17 17 LEU H H 1 7.778 0.020 . 1 . . . . A 17 LEU H . 30873 1 111 . 1 . 1 17 17 LEU HA H 1 4.288 0.020 . 1 . . . . A 17 LEU HA . 30873 1 112 . 1 . 1 17 17 LEU HB2 H 1 1.612 0.020 . 2 . . . . A 17 LEU HB2 . 30873 1 113 . 1 . 1 17 17 LEU HB3 H 1 1.612 0.020 . 2 . . . . A 17 LEU HB3 . 30873 1 114 . 1 . 1 17 17 LEU HD11 H 1 0.953 0.020 . 2 . . . . A 17 LEU HD11 . 30873 1 115 . 1 . 1 17 17 LEU HD12 H 1 0.953 0.020 . 2 . . . . A 17 LEU HD12 . 30873 1 116 . 1 . 1 17 17 LEU HD13 H 1 0.953 0.020 . 2 . . . . A 17 LEU HD13 . 30873 1 117 . 1 . 1 17 17 LEU HD21 H 1 0.864 0.020 . 2 . . . . A 17 LEU HD21 . 30873 1 118 . 1 . 1 17 17 LEU HD22 H 1 0.864 0.020 . 2 . . . . A 17 LEU HD22 . 30873 1 119 . 1 . 1 17 17 LEU HD23 H 1 0.864 0.020 . 2 . . . . A 17 LEU HD23 . 30873 1 120 . 1 . 1 17 17 LEU CD1 C 13 24.841 0.400 . 2 . . . . A 17 LEU CD1 . 30873 1 121 . 1 . 1 17 17 LEU CD2 C 13 24.043 0.400 . 2 . . . . A 17 LEU CD2 . 30873 1 122 . 1 . 1 18 18 VAL H H 1 8.079 0.020 . 1 . . . . A 18 VAL H . 30873 1 123 . 1 . 1 18 18 VAL HA H 1 4.008 0.020 . 1 . . . . A 18 VAL HA . 30873 1 124 . 1 . 1 18 18 VAL HB H 1 1.939 0.020 . 1 . . . . A 18 VAL HB . 30873 1 125 . 1 . 1 18 18 VAL HG11 H 1 0.956 0.020 . 2 . . . . A 18 VAL HG11 . 30873 1 126 . 1 . 1 18 18 VAL HG12 H 1 0.956 0.020 . 2 . . . . A 18 VAL HG12 . 30873 1 127 . 1 . 1 18 18 VAL HG13 H 1 0.956 0.020 . 2 . . . . A 18 VAL HG13 . 30873 1 128 . 1 . 1 18 18 VAL HG21 H 1 0.956 0.020 . 2 . . . . A 18 VAL HG21 . 30873 1 129 . 1 . 1 18 18 VAL HG22 H 1 0.956 0.020 . 2 . . . . A 18 VAL HG22 . 30873 1 130 . 1 . 1 18 18 VAL HG23 H 1 0.956 0.020 . 2 . . . . A 18 VAL HG23 . 30873 1 131 . 1 . 1 18 18 VAL CA C 13 61.567 0.400 . 1 . . . . A 18 VAL CA . 30873 1 132 . 1 . 1 18 18 VAL CG1 C 13 20.950 0.400 . 2 . . . . A 18 VAL CG1 . 30873 1 133 . 1 . 1 19 19 CYS H H 1 8.786 0.020 . 1 . . . . A 19 CYS H . 30873 1 134 . 1 . 1 19 19 CYS HA H 1 4.403 0.020 . 1 . . . . A 19 CYS HA . 30873 1 135 . 1 . 1 19 19 CYS HB2 H 1 3.310 0.020 . 2 . . . . A 19 CYS HB2 . 30873 1 136 . 1 . 1 19 19 CYS HB3 H 1 2.371 0.020 . 2 . . . . A 19 CYS HB3 . 30873 1 137 . 1 . 1 19 19 CYS CA C 13 54.141 0.400 . 1 . . . . A 19 CYS CA . 30873 1 138 . 1 . 1 20 20 ARG H H 1 8.729 0.020 . 1 . . . . A 20 ARG H . 30873 1 139 . 1 . 1 20 20 ARG HA H 1 4.533 0.020 . 1 . . . . A 20 ARG HA . 30873 1 140 . 1 . 1 20 20 ARG HB2 H 1 1.792 0.020 . 2 . . . . A 20 ARG HB2 . 30873 1 141 . 1 . 1 20 20 ARG HB3 H 1 1.792 0.020 . 2 . . . . A 20 ARG HB3 . 30873 1 142 . 1 . 1 20 20 ARG HD2 H 1 3.256 0.020 . 2 . . . . A 20 ARG HD2 . 30873 1 143 . 1 . 1 20 20 ARG HD3 H 1 3.256 0.020 . 2 . . . . A 20 ARG HD3 . 30873 1 144 . 1 . 1 20 20 ARG HE H 1 7.351 0.020 . 1 . . . . A 20 ARG HE . 30873 1 145 . 1 . 1 20 20 ARG CA C 13 54.171 0.400 . 1 . . . . A 20 ARG CA . 30873 1 146 . 1 . 1 20 20 ARG CD C 13 43.546 0.400 . 1 . . . . A 20 ARG CD . 30873 1 147 . 1 . 1 21 21 PRO HA H 1 4.681 0.020 . 1 . . . . A 21 PRO HA . 30873 1 148 . 1 . 1 21 21 PRO HB2 H 1 2.447 0.020 . 2 . . . . A 21 PRO HB2 . 30873 1 149 . 1 . 1 21 21 PRO HB3 H 1 1.869 0.020 . 2 . . . . A 21 PRO HB3 . 30873 1 150 . 1 . 1 21 21 PRO HG2 H 1 2.188 0.020 . 2 . . . . A 21 PRO HG2 . 30873 1 151 . 1 . 1 21 21 PRO HG3 H 1 2.085 0.020 . 2 . . . . A 21 PRO HG3 . 30873 1 152 . 1 . 1 21 21 PRO HD2 H 1 4.163 0.020 . 2 . . . . A 21 PRO HD2 . 30873 1 153 . 1 . 1 21 21 PRO HD3 H 1 3.664 0.020 . 2 . . . . A 21 PRO HD3 . 30873 1 154 . 1 . 1 21 21 PRO CG C 13 27.947 0.400 . 1 . . . . A 21 PRO CG . 30873 1 155 . 1 . 1 21 21 PRO CD C 13 51.287 0.400 . 1 . . . . A 21 PRO CD . 30873 1 156 . 1 . 1 22 22 PRO HA H 1 4.748 0.020 . 1 . . . . A 22 PRO HA . 30873 1 157 . 1 . 1 22 22 PRO HB2 H 1 2.503 0.020 . 2 . . . . A 22 PRO HB2 . 30873 1 158 . 1 . 1 22 22 PRO HD2 H 1 3.557 0.020 . 2 . . . . A 22 PRO HD2 . 30873 1 159 . 1 . 1 22 22 PRO HD3 H 1 3.602 0.020 . 2 . . . . A 22 PRO HD3 . 30873 1 160 . 1 . 1 23 23 THR H H 1 8.956 0.020 . 1 . . . . A 23 THR H . 30873 1 161 . 1 . 1 23 23 THR HA H 1 5.143 0.020 . 1 . . . . A 23 THR HA . 30873 1 162 . 1 . 1 23 23 THR HB H 1 3.632 0.020 . 1 . . . . A 23 THR HB . 30873 1 163 . 1 . 1 23 23 THR HG21 H 1 1.042 0.020 . 1 . . . . A 23 THR HG21 . 30873 1 164 . 1 . 1 23 23 THR HG22 H 1 1.042 0.020 . 1 . . . . A 23 THR HG22 . 30873 1 165 . 1 . 1 23 23 THR HG23 H 1 1.042 0.020 . 1 . . . . A 23 THR HG23 . 30873 1 166 . 1 . 1 24 24 HIS H H 1 8.318 0.020 . 1 . . . . A 24 HIS H . 30873 1 167 . 1 . 1 24 24 HIS HA H 1 4.918 0.020 . 1 . . . . A 24 HIS HA . 30873 1 168 . 1 . 1 24 24 HIS HB2 H 1 3.210 0.020 . 2 . . . . A 24 HIS HB2 . 30873 1 169 . 1 . 1 24 24 HIS HB3 H 1 3.210 0.020 . 2 . . . . A 24 HIS HB3 . 30873 1 170 . 1 . 1 24 24 HIS HD2 H 1 7.175 0.020 . 1 . . . . A 24 HIS HD2 . 30873 1 171 . 1 . 1 24 24 HIS HE1 H 1 8.634 0.020 . 1 . . . . A 24 HIS HE1 . 30873 1 172 . 1 . 1 24 24 HIS CD2 C 13 120.758 0.400 . 1 . . . . A 24 HIS CD2 . 30873 1 173 . 1 . 1 25 25 GLU H H 1 9.222 0.020 . 1 . . . . A 25 GLU H . 30873 1 174 . 1 . 1 25 25 GLU HA H 1 4.546 0.020 . 1 . . . . A 25 GLU HA . 30873 1 175 . 1 . 1 25 25 GLU HB2 H 1 2.057 0.020 . 2 . . . . A 25 GLU HB2 . 30873 1 176 . 1 . 1 25 25 GLU HB3 H 1 2.057 0.020 . 2 . . . . A 25 GLU HB3 . 30873 1 177 . 1 . 1 25 25 GLU HG2 H 1 2.264 0.020 . 2 . . . . A 25 GLU HG2 . 30873 1 178 . 1 . 1 25 25 GLU HG3 H 1 2.264 0.020 . 2 . . . . A 25 GLU HG3 . 30873 1 179 . 1 . 1 25 25 GLU CA C 13 58.658 0.400 . 1 . . . . A 25 GLU CA . 30873 1 180 . 1 . 1 25 25 GLU CG C 13 37.293 0.400 . 1 . . . . A 25 GLU CG . 30873 1 181 . 1 . 1 26 26 CYS H H 1 8.999 0.020 . 1 . . . . A 26 CYS H . 30873 1 182 . 1 . 1 26 26 CYS HA H 1 5.241 0.020 . 1 . . . . A 26 CYS HA . 30873 1 183 . 1 . 1 26 26 CYS HB2 H 1 3.369 0.020 . 2 . . . . A 26 CYS HB2 . 30873 1 184 . 1 . 1 26 26 CYS HB3 H 1 2.915 0.020 . 2 . . . . A 26 CYS HB3 . 30873 1 185 . 1 . 1 26 26 CYS CA C 13 54.438 0.400 . 1 . . . . A 26 CYS CA . 30873 1 186 . 1 . 1 27 27 LEU H H 1 8.656 0.020 . 1 . . . . A 27 LEU H . 30873 1 187 . 1 . 1 27 27 LEU HA H 1 4.400 0.020 . 1 . . . . A 27 LEU HA . 30873 1 188 . 1 . 1 27 27 LEU HB2 H 1 1.575 0.020 . 2 . . . . A 27 LEU HB2 . 30873 1 189 . 1 . 1 27 27 LEU HB3 H 1 1.482 0.020 . 2 . . . . A 27 LEU HB3 . 30873 1 190 . 1 . 1 27 27 LEU HG H 1 1.716 0.020 . 1 . . . . A 27 LEU HG . 30873 1 191 . 1 . 1 27 27 LEU HD11 H 1 0.897 0.020 . 2 . . . . A 27 LEU HD11 . 30873 1 192 . 1 . 1 27 27 LEU HD12 H 1 0.897 0.020 . 2 . . . . A 27 LEU HD12 . 30873 1 193 . 1 . 1 27 27 LEU HD13 H 1 0.897 0.020 . 2 . . . . A 27 LEU HD13 . 30873 1 194 . 1 . 1 27 27 LEU HD21 H 1 0.897 0.020 . 2 . . . . A 27 LEU HD21 . 30873 1 195 . 1 . 1 27 27 LEU HD22 H 1 0.897 0.020 . 2 . . . . A 27 LEU HD22 . 30873 1 196 . 1 . 1 27 27 LEU HD23 H 1 0.897 0.020 . 2 . . . . A 27 LEU HD23 . 30873 1 197 . 1 . 1 27 27 LEU CG C 13 27.228 0.400 . 1 . . . . A 27 LEU CG . 30873 1 198 . 1 . 1 28 28 HIS H H 1 8.505 0.020 . 1 . . . . A 28 HIS H . 30873 1 199 . 1 . 1 28 28 HIS HA H 1 4.396 0.020 . 1 . . . . A 28 HIS HA . 30873 1 200 . 1 . 1 28 28 HIS HB2 H 1 3.072 0.020 . 2 . . . . A 28 HIS HB2 . 30873 1 201 . 1 . 1 28 28 HIS HB3 H 1 2.985 0.020 . 2 . . . . A 28 HIS HB3 . 30873 1 202 . 1 . 1 28 28 HIS HD2 H 1 6.701 0.020 . 1 . . . . A 28 HIS HD2 . 30873 1 203 . 1 . 1 28 28 HIS HE1 H 1 8.513 0.020 . 1 . . . . A 28 HIS HE1 . 30873 1 204 . 1 . 1 28 28 HIS CA C 13 56.650 0.400 . 1 . . . . A 28 HIS CA . 30873 1 205 . 1 . 1 28 28 HIS CB C 13 27.951 0.400 . 1 . . . . A 28 HIS CB . 30873 1 206 . 1 . 1 29 29 PHE H H 1 7.441 0.020 . 1 . . . . A 29 PHE H . 30873 1 207 . 1 . 1 29 29 PHE HA H 1 5.035 0.020 . 1 . . . . A 29 PHE HA . 30873 1 208 . 1 . 1 29 29 PHE HB2 H 1 2.494 0.020 . 2 . . . . A 29 PHE HB2 . 30873 1 209 . 1 . 1 29 29 PHE HB3 H 1 3.330 0.020 . 2 . . . . A 29 PHE HB3 . 30873 1 210 . 1 . 1 29 29 PHE HD1 H 1 7.159 0.020 . 1 . . . . A 29 PHE HD1 . 30873 1 211 . 1 . 1 29 29 PHE HD2 H 1 7.159 0.020 . 1 . . . . A 29 PHE HD2 . 30873 1 212 . 1 . 1 29 29 PHE HE1 H 1 6.726 0.020 . 1 . . . . A 29 PHE HE1 . 30873 1 213 . 1 . 1 29 29 PHE HE2 H 1 6.726 0.020 . 1 . . . . A 29 PHE HE2 . 30873 1 214 . 1 . 1 30 30 PRO HA H 1 4.386 0.020 . 1 . . . . A 30 PRO HA . 30873 1 215 . 1 . 1 30 30 PRO HB2 H 1 2.315 0.020 . 2 . . . . A 30 PRO HB2 . 30873 1 216 . 1 . 1 30 30 PRO HD2 H 1 3.889 0.020 . 2 . . . . A 30 PRO HD2 . 30873 1 217 . 1 . 1 30 30 PRO HD3 H 1 3.863 0.020 . 2 . . . . A 30 PRO HD3 . 30873 1 218 . 1 . 1 30 30 PRO CA C 13 63.834 0.400 . 1 . . . . A 30 PRO CA . 30873 1 219 . 1 . 1 31 31 CYS H H 1 8.460 0.020 . 1 . . . . A 31 CYS H . 30873 1 220 . 1 . 1 31 31 CYS HA H 1 4.829 0.020 . 1 . . . . A 31 CYS HA . 30873 1 221 . 1 . 1 31 31 CYS HB2 H 1 2.838 0.020 . 2 . . . . A 31 CYS HB2 . 30873 1 222 . 1 . 1 31 31 CYS HB3 H 1 2.704 0.020 . 2 . . . . A 31 CYS HB3 . 30873 1 223 . 1 . 1 32 32 PRO HA H 1 4.497 0.020 . 1 . . . . A 32 PRO HA . 30873 1 224 . 1 . 1 32 32 PRO HB2 H 1 2.301 0.020 . 2 . . . . A 32 PRO HB2 . 30873 1 225 . 1 . 1 32 32 PRO HD2 H 1 3.846 0.020 . 2 . . . . A 32 PRO HD2 . 30873 1 226 . 1 . 1 32 32 PRO HD3 H 1 3.705 0.020 . 2 . . . . A 32 PRO HD3 . 30873 1 227 . 1 . 1 32 32 PRO CA C 13 62.405 0.400 . 1 . . . . A 32 PRO CA . 30873 1 228 . 1 . 1 32 32 PRO CD C 13 51.338 0.400 . 1 . . . . A 32 PRO CD . 30873 1 229 . 1 . 1 33 33 GLY H H 1 8.442 0.020 . 1 . . . . A 33 GLY H . 30873 1 230 . 1 . 1 33 33 GLY HA2 H 1 3.719 0.020 . 2 . . . . A 33 GLY HA2 . 30873 1 231 . 1 . 1 33 33 GLY HA3 H 1 3.584 0.020 . 2 . . . . A 33 GLY HA3 . 30873 1 232 . 1 . 1 34 34 TYR H H 1 8.585 0.020 . 1 . . . . A 34 TYR H . 30873 1 233 . 1 . 1 34 34 TYR HA H 1 4.648 0.020 . 1 . . . . A 34 TYR HA . 30873 1 234 . 1 . 1 34 34 TYR HB2 H 1 3.284 0.020 . 2 . . . . A 34 TYR HB2 . 30873 1 235 . 1 . 1 34 34 TYR HB3 H 1 2.947 0.020 . 2 . . . . A 34 TYR HB3 . 30873 1 236 . 1 . 1 34 34 TYR HD1 H 1 7.129 0.020 . 1 . . . . A 34 TYR HD1 . 30873 1 237 . 1 . 1 34 34 TYR HD2 H 1 7.129 0.020 . 1 . . . . A 34 TYR HD2 . 30873 1 238 . 1 . 1 34 34 TYR HE1 H 1 6.851 0.020 . 1 . . . . A 34 TYR HE1 . 30873 1 239 . 1 . 1 34 34 TYR HE2 H 1 6.851 0.020 . 1 . . . . A 34 TYR HE2 . 30873 1 240 . 1 . 1 35 35 LEU H H 1 7.287 0.020 . 1 . . . . A 35 LEU H . 30873 1 241 . 1 . 1 35 35 LEU HA H 1 4.305 0.020 . 1 . . . . A 35 LEU HA . 30873 1 242 . 1 . 1 35 35 LEU HB2 H 1 1.725 0.020 . 2 . . . . A 35 LEU HB2 . 30873 1 243 . 1 . 1 35 35 LEU HB3 H 1 1.725 0.020 . 2 . . . . A 35 LEU HB3 . 30873 1 244 . 1 . 1 35 35 LEU HG H 1 1.402 0.020 . 1 . . . . A 35 LEU HG . 30873 1 245 . 1 . 1 35 35 LEU HD11 H 1 0.692 0.020 . 2 . . . . A 35 LEU HD11 . 30873 1 246 . 1 . 1 35 35 LEU HD12 H 1 0.692 0.020 . 2 . . . . A 35 LEU HD12 . 30873 1 247 . 1 . 1 35 35 LEU HD13 H 1 0.692 0.020 . 2 . . . . A 35 LEU HD13 . 30873 1 248 . 1 . 1 35 35 LEU HD21 H 1 0.825 0.020 . 2 . . . . A 35 LEU HD21 . 30873 1 249 . 1 . 1 35 35 LEU HD22 H 1 0.825 0.020 . 2 . . . . A 35 LEU HD22 . 30873 1 250 . 1 . 1 35 35 LEU HD23 H 1 0.825 0.020 . 2 . . . . A 35 LEU HD23 . 30873 1 251 . 1 . 1 36 36 LYS H H 1 9.363 0.020 . 1 . . . . A 36 LYS H . 30873 1 252 . 1 . 1 36 36 LYS HA H 1 4.812 0.020 . 1 . . . . A 36 LYS HA . 30873 1 253 . 1 . 1 36 36 LYS HB2 H 1 1.676 0.020 . 2 . . . . A 36 LYS HB2 . 30873 1 254 . 1 . 1 36 36 LYS HB3 H 1 1.565 0.020 . 2 . . . . A 36 LYS HB3 . 30873 1 255 . 1 . 1 36 36 LYS HG2 H 1 1.252 0.020 . 2 . . . . A 36 LYS HG2 . 30873 1 256 . 1 . 1 36 36 LYS HG3 H 1 1.158 0.020 . 2 . . . . A 36 LYS HG3 . 30873 1 257 . 1 . 1 36 36 LYS HE2 H 1 2.667 0.020 . 2 . . . . A 36 LYS HE2 . 30873 1 258 . 1 . 1 36 36 LYS HE3 H 1 2.667 0.020 . 2 . . . . A 36 LYS HE3 . 30873 1 259 . 1 . 1 36 36 LYS HZ1 H 1 7.257 0.020 . 1 . . . . A 36 LYS HZ1 . 30873 1 260 . 1 . 1 36 36 LYS HZ2 H 1 7.257 0.020 . 1 . . . . A 36 LYS HZ2 . 30873 1 261 . 1 . 1 36 36 LYS HZ3 H 1 7.257 0.020 . 1 . . . . A 36 LYS HZ3 . 30873 1 262 . 1 . 1 36 36 LYS CB C 13 36.594 0.400 . 1 . . . . A 36 LYS CB . 30873 1 263 . 1 . 1 36 36 LYS CG C 13 24.058 0.400 . 1 . . . . A 36 LYS CG . 30873 1 264 . 1 . 1 37 37 CYS H H 1 8.901 0.020 . 1 . . . . A 37 CYS H . 30873 1 265 . 1 . 1 37 37 CYS HA H 1 4.687 0.020 . 1 . . . . A 37 CYS HA . 30873 1 266 . 1 . 1 37 37 CYS HB2 H 1 3.699 0.020 . 2 . . . . A 37 CYS HB2 . 30873 1 267 . 1 . 1 37 37 CYS HB3 H 1 3.169 0.020 . 2 . . . . A 37 CYS HB3 . 30873 1 268 . 1 . 1 38 38 CYS H H 1 9.115 0.020 . 1 . . . . A 38 CYS H . 30873 1 269 . 1 . 1 38 38 CYS HA H 1 4.842 0.020 . 1 . . . . A 38 CYS HA . 30873 1 270 . 1 . 1 38 38 CYS HB2 H 1 2.887 0.020 . 2 . . . . A 38 CYS HB2 . 30873 1 271 . 1 . 1 38 38 CYS HB3 H 1 2.691 0.020 . 2 . . . . A 38 CYS HB3 . 30873 1 272 . 1 . 1 39 39 CYS H H 1 8.843 0.020 . 1 . . . . A 39 CYS H . 30873 1 273 . 1 . 1 39 39 CYS HA H 1 4.657 0.020 . 1 . . . . A 39 CYS HA . 30873 1 274 . 1 . 1 39 39 CYS HB2 H 1 2.611 0.020 . 2 . . . . A 39 CYS HB2 . 30873 1 275 . 1 . 1 39 39 CYS HB3 H 1 2.310 0.020 . 2 . . . . A 39 CYS HB3 . 30873 1 276 . 1 . 1 40 40 TYR H H 1 7.856 0.020 . 1 . . . . A 40 TYR H . 30873 1 277 . 1 . 1 40 40 TYR HA H 1 4.495 0.020 . 1 . . . . A 40 TYR HA . 30873 1 278 . 1 . 1 40 40 TYR HB2 H 1 3.342 0.020 . 2 . . . . A 40 TYR HB2 . 30873 1 279 . 1 . 1 40 40 TYR HB3 H 1 2.496 0.020 . 2 . . . . A 40 TYR HB3 . 30873 1 280 . 1 . 1 40 40 TYR HD1 H 1 6.823 0.020 . 1 . . . . A 40 TYR HD1 . 30873 1 281 . 1 . 1 40 40 TYR HD2 H 1 6.823 0.020 . 1 . . . . A 40 TYR HD2 . 30873 1 282 . 1 . 1 40 40 TYR HE1 H 1 6.727 0.020 . 1 . . . . A 40 TYR HE1 . 30873 1 283 . 1 . 1 40 40 TYR HE2 H 1 6.727 0.020 . 1 . . . . A 40 TYR HE2 . 30873 1 284 . 1 . 1 40 40 TYR CD2 C 13 132.385 0.400 . 3 . . . . A 40 TYR CD2 . 30873 1 285 . 1 . 1 41 41 PRO HA H 1 4.441 0.020 . 1 . . . . A 41 PRO HA . 30873 1 286 . 1 . 1 41 41 PRO HB2 H 1 2.358 0.020 . 2 . . . . A 41 PRO HB2 . 30873 1 287 . 1 . 1 41 41 PRO HG2 H 1 2.101 0.020 . 2 . . . . A 41 PRO HG2 . 30873 1 288 . 1 . 1 41 41 PRO HG3 H 1 2.069 0.020 . 2 . . . . A 41 PRO HG3 . 30873 1 289 . 1 . 1 41 41 PRO HD2 H 1 3.533 0.020 . 2 . . . . A 41 PRO HD2 . 30873 1 290 . 1 . 1 41 41 PRO HD3 H 1 3.911 0.020 . 2 . . . . A 41 PRO HD3 . 30873 1 291 . 1 . 1 41 41 PRO CA C 13 64.561 0.400 . 1 . . . . A 41 PRO CA . 30873 1 292 . 1 . 1 41 41 PRO CG C 13 27.964 0.400 . 1 . . . . A 41 PRO CG . 30873 1 293 . 1 . 1 41 41 PRO CD C 13 49.815 0.400 . 1 . . . . A 41 PRO CD . 30873 1 stop_ save_