################################### # 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 30896 _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' . . . 30896 1 2 '2D 1H-1H NOESY' . . . 30896 1 3 '2D 1H-1H COSY' . . . 30896 1 4 '2D 1H-13C HSQC' . . . 30896 1 5 '2D 1H-15N HSQC' . . . 30896 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 PCA HA H 1 4.742 0.020 . 1 . . . . A 1 PCA HA . 30896 1 2 . 1 . 1 1 1 PCA HB2 H 1 2.633 0.020 . 2 . . . . A 1 PCA HB2 . 30896 1 3 . 1 . 1 1 1 PCA HB3 H 1 2.439 0.020 . 2 . . . . A 1 PCA HB3 . 30896 1 4 . 1 . 1 1 1 PCA HG2 H 1 2.067 0.020 . 2 . . . . A 1 PCA HG2 . 30896 1 5 . 1 . 1 1 1 PCA HG3 H 1 2.067 0.020 . 2 . . . . A 1 PCA HG3 . 30896 1 6 . 1 . 1 2 2 PRO HA H 1 4.452 0.020 . 1 . . . . A 2 PRO HA . 30896 1 7 . 1 . 1 2 2 PRO HB2 H 1 2.252 0.020 . 2 . . . . A 2 PRO HB2 . 30896 1 8 . 1 . 1 2 2 PRO HB3 H 1 2.252 0.020 . 2 . . . . A 2 PRO HB3 . 30896 1 9 . 1 . 1 2 2 PRO HG2 H 1 2.021 0.020 . 2 . . . . A 2 PRO HG2 . 30896 1 10 . 1 . 1 2 2 PRO HG3 H 1 1.882 0.020 . 2 . . . . A 2 PRO HG3 . 30896 1 11 . 1 . 1 2 2 PRO HD2 H 1 3.608 0.020 . 2 . . . . A 2 PRO HD2 . 30896 1 12 . 1 . 1 2 2 PRO HD3 H 1 3.773 0.020 . 2 . . . . A 2 PRO HD3 . 30896 1 13 . 1 . 1 2 2 PRO CA C 13 65.857 0.400 . 1 . . . . A 2 PRO CA . 30896 1 14 . 1 . 1 2 2 PRO CB C 13 34.645 0.400 . 1 . . . . A 2 PRO CB . 30896 1 15 . 1 . 1 3 3 ARG H H 1 8.497 0.020 . 1 . . . . A 3 ARG H . 30896 1 16 . 1 . 1 3 3 ARG HA H 1 4.391 0.020 . 1 . . . . A 3 ARG HA . 30896 1 17 . 1 . 1 3 3 ARG HB2 H 1 1.883 0.020 . 2 . . . . A 3 ARG HB2 . 30896 1 18 . 1 . 1 3 3 ARG HB3 H 1 1.883 0.020 . 2 . . . . A 3 ARG HB3 . 30896 1 19 . 1 . 1 3 3 ARG HG2 H 1 1.701 0.020 . 2 . . . . A 3 ARG HG2 . 30896 1 20 . 1 . 1 3 3 ARG HG3 H 1 1.701 0.020 . 2 . . . . A 3 ARG HG3 . 30896 1 21 . 1 . 1 3 3 ARG HD2 H 1 3.177 0.020 . 2 . . . . A 3 ARG HD2 . 30896 1 22 . 1 . 1 3 3 ARG HD3 H 1 3.177 0.020 . 2 . . . . A 3 ARG HD3 . 30896 1 23 . 1 . 1 3 3 ARG HE H 1 7.261 0.020 . 1 . . . . A 3 ARG HE . 30896 1 24 . 1 . 1 3 3 ARG CB C 13 27.530 0.400 . 1 . . . . A 3 ARG CB . 30896 1 25 . 1 . 1 3 3 ARG CG C 13 29.973 0.400 . 1 . . . . A 3 ARG CG . 30896 1 26 . 1 . 1 4 4 SER H H 1 8.404 0.020 . 1 . . . . A 4 SER H . 30896 1 27 . 1 . 1 4 4 SER HA H 1 4.357 0.020 . 1 . . . . A 4 SER HA . 30896 1 28 . 1 . 1 4 4 SER HB2 H 1 3.853 0.020 . 2 . . . . A 4 SER HB2 . 30896 1 29 . 1 . 1 4 4 SER HB3 H 1 3.853 0.020 . 2 . . . . A 4 SER HB3 . 30896 1 30 . 1 . 1 4 4 SER CA C 13 61.839 0.400 . 1 . . . . A 4 SER CA . 30896 1 31 . 1 . 1 4 4 SER CB C 13 66.619 0.400 . 1 . . . . A 4 SER CB . 30896 1 32 . 1 . 1 4 4 SER N N 15 117.114 0.400 . 1 . . . . A 4 SER N . 30896 1 33 . 1 . 1 5 5 HIS H H 1 8.262 0.020 . 1 . . . . A 5 HIS H . 30896 1 34 . 1 . 1 5 5 HIS HA H 1 4.914 0.020 . 1 . . . . A 5 HIS HA . 30896 1 35 . 1 . 1 5 5 HIS HB2 H 1 3.387 0.020 . 2 . . . . A 5 HIS HB2 . 30896 1 36 . 1 . 1 5 5 HIS HB3 H 1 3.387 0.020 . 2 . . . . A 5 HIS HB3 . 30896 1 37 . 1 . 1 5 5 HIS HD2 H 1 7.306 0.020 . 1 . . . . A 5 HIS HD2 . 30896 1 38 . 1 . 1 5 5 HIS HE1 H 1 8.689 0.020 . 1 . . . . A 5 HIS HE1 . 30896 1 39 . 1 . 1 5 5 HIS CD2 C 13 122.736 0.400 . 1 . . . . A 5 HIS CD2 . 30896 1 40 . 1 . 1 5 5 HIS CE1 C 13 139.890 0.400 . 1 . . . . A 5 HIS CE1 . 30896 1 41 . 1 . 1 5 5 HIS N N 15 117.098 0.400 . 1 . . . . A 5 HIS N . 30896 1 42 . 1 . 1 6 6 VAL H H 1 8.626 0.020 . 1 . . . . A 6 VAL H . 30896 1 43 . 1 . 1 6 6 VAL HA H 1 4.501 0.020 . 1 . . . . A 6 VAL HA . 30896 1 44 . 1 . 1 6 6 VAL HB H 1 2.048 0.020 . 1 . . . . A 6 VAL HB . 30896 1 45 . 1 . 1 6 6 VAL HG11 H 1 0.732 0.020 . 2 . . . . A 6 VAL HG11 . 30896 1 46 . 1 . 1 6 6 VAL HG12 H 1 0.732 0.020 . 2 . . . . A 6 VAL HG12 . 30896 1 47 . 1 . 1 6 6 VAL HG13 H 1 0.732 0.020 . 2 . . . . A 6 VAL HG13 . 30896 1 48 . 1 . 1 6 6 VAL HG21 H 1 0.396 0.020 . 2 . . . . A 6 VAL HG21 . 30896 1 49 . 1 . 1 6 6 VAL HG22 H 1 0.396 0.020 . 2 . . . . A 6 VAL HG22 . 30896 1 50 . 1 . 1 6 6 VAL HG23 H 1 0.396 0.020 . 2 . . . . A 6 VAL HG23 . 30896 1 51 . 1 . 1 6 6 VAL CG1 C 13 24.492 0.400 . 2 . . . . A 6 VAL CG1 . 30896 1 52 . 1 . 1 6 6 VAL CG2 C 13 20.661 0.400 . 2 . . . . A 6 VAL CG2 . 30896 1 53 . 1 . 1 7 7 ASP H H 1 8.229 0.020 . 1 . . . . A 7 ASP H . 30896 1 54 . 1 . 1 7 7 ASP HA H 1 5.107 0.020 . 1 . . . . A 7 ASP HA . 30896 1 55 . 1 . 1 7 7 ASP HB2 H 1 3.016 0.020 . 2 . . . . A 7 ASP HB2 . 30896 1 56 . 1 . 1 7 7 ASP HB3 H 1 2.552 0.020 . 2 . . . . A 7 ASP HB3 . 30896 1 57 . 1 . 1 7 7 ASP CA C 13 54.443 0.400 . 1 . . . . A 7 ASP CA . 30896 1 58 . 1 . 1 8 8 CYS H H 1 9.870 0.020 . 1 . . . . A 8 CYS H . 30896 1 59 . 1 . 1 8 8 CYS HA H 1 4.389 0.020 . 1 . . . . A 8 CYS HA . 30896 1 60 . 1 . 1 8 8 CYS HB2 H 1 3.002 0.020 . 2 . . . . A 8 CYS HB2 . 30896 1 61 . 1 . 1 8 8 CYS HB3 H 1 3.002 0.020 . 2 . . . . A 8 CYS HB3 . 30896 1 62 . 1 . 1 9 9 PRO HA H 1 4.266 0.020 . 1 . . . . A 9 PRO HA . 30896 1 63 . 1 . 1 9 9 PRO HD2 H 1 3.697 0.020 . 2 . . . . A 9 PRO HD2 . 30896 1 64 . 1 . 1 9 9 PRO HD3 H 1 2.998 0.020 . 2 . . . . A 9 PRO HD3 . 30896 1 65 . 1 . 1 10 10 ALA H H 1 7.153 0.020 . 1 . . . . A 10 ALA H . 30896 1 66 . 1 . 1 10 10 ALA HA H 1 3.996 0.020 . 1 . . . . A 10 ALA HA . 30896 1 67 . 1 . 1 10 10 ALA HB1 H 1 1.380 0.020 . 1 . . . . A 10 ALA HB1 . 30896 1 68 . 1 . 1 10 10 ALA HB2 H 1 1.380 0.020 . 1 . . . . A 10 ALA HB2 . 30896 1 69 . 1 . 1 10 10 ALA HB3 H 1 1.380 0.020 . 1 . . . . A 10 ALA HB3 . 30896 1 70 . 1 . 1 10 10 ALA CA C 13 57.244 0.400 . 1 . . . . A 10 ALA CA . 30896 1 71 . 1 . 1 10 10 ALA CB C 13 20.595 0.400 . 1 . . . . A 10 ALA CB . 30896 1 72 . 1 . 1 11 11 LEU H H 1 7.469 0.020 . 1 . . . . A 11 LEU H . 30896 1 73 . 1 . 1 11 11 LEU HA H 1 4.220 0.020 . 1 . . . . A 11 LEU HA . 30896 1 74 . 1 . 1 11 11 LEU HB2 H 1 1.776 0.020 . 2 . . . . A 11 LEU HB2 . 30896 1 75 . 1 . 1 11 11 LEU HB3 H 1 1.680 0.020 . 2 . . . . A 11 LEU HB3 . 30896 1 76 . 1 . 1 11 11 LEU HG H 1 1.522 0.020 . 1 . . . . A 11 LEU HG . 30896 1 77 . 1 . 1 11 11 LEU HD11 H 1 0.763 0.020 . 2 . . . . A 11 LEU HD11 . 30896 1 78 . 1 . 1 11 11 LEU HD12 H 1 0.763 0.020 . 2 . . . . A 11 LEU HD12 . 30896 1 79 . 1 . 1 11 11 LEU HD13 H 1 0.763 0.020 . 2 . . . . A 11 LEU HD13 . 30896 1 80 . 1 . 1 11 11 LEU HD21 H 1 0.763 0.020 . 2 . . . . A 11 LEU HD21 . 30896 1 81 . 1 . 1 11 11 LEU HD22 H 1 0.763 0.020 . 2 . . . . A 11 LEU HD22 . 30896 1 82 . 1 . 1 11 11 LEU HD23 H 1 0.763 0.020 . 2 . . . . A 11 LEU HD23 . 30896 1 83 . 1 . 1 11 11 LEU CD1 C 13 26.069 0.400 . 2 . . . . A 11 LEU CD1 . 30896 1 84 . 1 . 1 11 11 LEU CD2 C 13 26.069 0.400 . 2 . . . . A 11 LEU CD2 . 30896 1 85 . 1 . 1 12 12 HIS H H 1 7.828 0.020 . 1 . . . . A 12 HIS H . 30896 1 86 . 1 . 1 12 12 HIS HA H 1 4.250 0.020 . 1 . . . . A 12 HIS HA . 30896 1 87 . 1 . 1 12 12 HIS HB2 H 1 3.555 0.020 . 2 . . . . A 12 HIS HB2 . 30896 1 88 . 1 . 1 12 12 HIS HB3 H 1 3.440 0.020 . 2 . . . . A 12 HIS HB3 . 30896 1 89 . 1 . 1 12 12 HIS HD2 H 1 7.255 0.020 . 1 . . . . A 12 HIS HD2 . 30896 1 90 . 1 . 1 12 12 HIS HE1 H 1 8.569 0.020 . 1 . . . . A 12 HIS HE1 . 30896 1 91 . 1 . 1 12 12 HIS CB C 13 28.406 0.400 . 1 . . . . A 12 HIS CB . 30896 1 92 . 1 . 1 12 12 HIS CD2 C 13 122.656 0.400 . 1 . . . . A 12 HIS CD2 . 30896 1 93 . 1 . 1 12 12 HIS CE1 C 13 138.419 0.400 . 1 . . . . A 12 HIS CE1 . 30896 1 94 . 1 . 1 13 13 GLY H H 1 7.869 0.020 . 1 . . . . A 13 GLY H . 30896 1 95 . 1 . 1 13 13 GLY HA2 H 1 4.597 0.020 . 2 . . . . A 13 GLY HA2 . 30896 1 96 . 1 . 1 13 13 GLY HA3 H 1 3.315 0.020 . 2 . . . . A 13 GLY HA3 . 30896 1 97 . 1 . 1 14 14 GLN H H 1 9.554 0.020 . 1 . . . . A 14 GLN H . 30896 1 98 . 1 . 1 14 14 GLN HA H 1 4.656 0.020 . 1 . . . . A 14 GLN HA . 30896 1 99 . 1 . 1 14 14 GLN HB2 H 1 2.055 0.020 . 2 . . . . A 14 GLN HB2 . 30896 1 100 . 1 . 1 14 14 GLN HB3 H 1 1.794 0.020 . 2 . . . . A 14 GLN HB3 . 30896 1 101 . 1 . 1 14 14 GLN HG2 H 1 2.319 0.020 . 2 . . . . A 14 GLN HG2 . 30896 1 102 . 1 . 1 14 14 GLN HG3 H 1 2.319 0.020 . 2 . . . . A 14 GLN HG3 . 30896 1 103 . 1 . 1 14 14 GLN HE21 H 1 7.674 0.020 . 2 . . . . A 14 GLN HE21 . 30896 1 104 . 1 . 1 14 14 GLN HE22 H 1 6.915 0.020 . 2 . . . . A 14 GLN HE22 . 30896 1 105 . 1 . 1 15 15 CYS H H 1 9.110 0.020 . 1 . . . . A 15 CYS H . 30896 1 106 . 1 . 1 15 15 CYS HA H 1 5.318 0.020 . 1 . . . . A 15 CYS HA . 30896 1 107 . 1 . 1 15 15 CYS HB2 H 1 3.176 0.020 . 2 . . . . A 15 CYS HB2 . 30896 1 108 . 1 . 1 15 15 CYS HB3 H 1 2.836 0.020 . 2 . . . . A 15 CYS HB3 . 30896 1 109 . 1 . 1 15 15 CYS CA C 13 56.400 0.400 . 1 . . . . A 15 CYS CA . 30896 1 110 . 1 . 1 15 15 CYS N N 15 125.031 0.400 . 1 . . . . A 15 CYS N . 30896 1 111 . 1 . 1 16 16 GLN H H 1 9.095 0.020 . 1 . . . . A 16 GLN H . 30896 1 112 . 1 . 1 16 16 GLN HA H 1 4.969 0.020 . 1 . . . . A 16 GLN HA . 30896 1 113 . 1 . 1 16 16 GLN HB2 H 1 2.345 0.020 . 2 . . . . A 16 GLN HB2 . 30896 1 114 . 1 . 1 16 16 GLN HB3 H 1 2.192 0.020 . 2 . . . . A 16 GLN HB3 . 30896 1 115 . 1 . 1 16 16 GLN HG2 H 1 2.475 0.020 . 2 . . . . A 16 GLN HG2 . 30896 1 116 . 1 . 1 16 16 GLN HG3 H 1 2.475 0.020 . 2 . . . . A 16 GLN HG3 . 30896 1 117 . 1 . 1 16 16 GLN HE21 H 1 7.289 0.020 . 2 . . . . A 16 GLN HE21 . 30896 1 118 . 1 . 1 16 16 GLN HE22 H 1 6.797 0.020 . 2 . . . . A 16 GLN HE22 . 30896 1 119 . 1 . 1 17 17 SER H H 1 8.575 0.020 . 1 . . . . A 17 SER H . 30896 1 120 . 1 . 1 17 17 SER HA H 1 4.643 0.020 . 1 . . . . A 17 SER HA . 30896 1 121 . 1 . 1 17 17 SER HB2 H 1 3.799 0.020 . 2 . . . . A 17 SER HB2 . 30896 1 122 . 1 . 1 17 17 SER HB3 H 1 3.799 0.020 . 2 . . . . A 17 SER HB3 . 30896 1 123 . 1 . 1 17 17 SER CB C 13 65.858 0.400 . 1 . . . . A 17 SER CB . 30896 1 124 . 1 . 1 17 17 SER N N 15 116.019 0.400 . 1 . . . . A 17 SER N . 30896 1 125 . 1 . 1 18 18 LEU H H 1 7.700 0.020 . 1 . . . . A 18 LEU H . 30896 1 126 . 1 . 1 18 18 LEU HA H 1 4.040 0.020 . 1 . . . . A 18 LEU HA . 30896 1 127 . 1 . 1 18 18 LEU HB2 H 1 1.476 0.020 . 2 . . . . A 18 LEU HB2 . 30896 1 128 . 1 . 1 18 18 LEU HB3 H 1 1.476 0.020 . 2 . . . . A 18 LEU HB3 . 30896 1 129 . 1 . 1 18 18 LEU HG H 1 1.181 0.020 . 1 . . . . A 18 LEU HG . 30896 1 130 . 1 . 1 18 18 LEU HD11 H 1 0.750 0.020 . 2 . . . . A 18 LEU HD11 . 30896 1 131 . 1 . 1 18 18 LEU HD12 H 1 0.750 0.020 . 2 . . . . A 18 LEU HD12 . 30896 1 132 . 1 . 1 18 18 LEU HD13 H 1 0.750 0.020 . 2 . . . . A 18 LEU HD13 . 30896 1 133 . 1 . 1 18 18 LEU HD21 H 1 0.621 0.020 . 2 . . . . A 18 LEU HD21 . 30896 1 134 . 1 . 1 18 18 LEU HD22 H 1 0.621 0.020 . 2 . . . . A 18 LEU HD22 . 30896 1 135 . 1 . 1 18 18 LEU HD23 H 1 0.621 0.020 . 2 . . . . A 18 LEU HD23 . 30896 1 136 . 1 . 1 18 18 LEU CA C 13 56.226 0.400 . 1 . . . . A 18 LEU CA . 30896 1 137 . 1 . 1 18 18 LEU CD1 C 13 28.400 0.400 . 2 . . . . A 18 LEU CD1 . 30896 1 138 . 1 . 1 18 18 LEU CD2 C 13 28.400 0.400 . 2 . . . . A 18 LEU CD2 . 30896 1 139 . 1 . 1 19 19 PRO HA H 1 4.405 0.020 . 1 . . . . A 19 PRO HA . 30896 1 140 . 1 . 1 19 19 PRO HB2 H 1 2.391 0.020 . 2 . . . . A 19 PRO HB2 . 30896 1 141 . 1 . 1 19 19 PRO HB3 H 1 2.217 0.020 . 2 . . . . A 19 PRO HB3 . 30896 1 142 . 1 . 1 19 19 PRO CA C 13 65.079 0.400 . 1 . . . . A 19 PRO CA . 30896 1 143 . 1 . 1 20 20 CYS H H 1 8.705 0.020 . 1 . . . . A 20 CYS H . 30896 1 144 . 1 . 1 20 20 CYS HA H 1 4.657 0.020 . 1 . . . . A 20 CYS HA . 30896 1 145 . 1 . 1 20 20 CYS HB2 H 1 2.687 0.020 . 2 . . . . A 20 CYS HB2 . 30896 1 146 . 1 . 1 20 20 CYS HB3 H 1 2.569 0.020 . 2 . . . . A 20 CYS HB3 . 30896 1 147 . 1 . 1 20 20 CYS N N 15 117.800 0.400 . 1 . . . . A 20 CYS N . 30896 1 148 . 1 . 1 21 21 THR H H 1 9.249 0.020 . 1 . . . . A 21 THR H . 30896 1 149 . 1 . 1 21 21 THR HA H 1 4.285 0.020 . 1 . . . . A 21 THR HA . 30896 1 150 . 1 . 1 21 21 THR HB H 1 4.146 0.020 . 1 . . . . A 21 THR HB . 30896 1 151 . 1 . 1 21 21 THR HG21 H 1 1.383 0.020 . 1 . . . . A 21 THR HG21 . 30896 1 152 . 1 . 1 21 21 THR HG22 H 1 1.383 0.020 . 1 . . . . A 21 THR HG22 . 30896 1 153 . 1 . 1 21 21 THR HG23 H 1 1.383 0.020 . 1 . . . . A 21 THR HG23 . 30896 1 154 . 1 . 1 21 21 THR CB C 13 72.256 0.400 . 1 . . . . A 21 THR CB . 30896 1 155 . 1 . 1 21 21 THR CG2 C 13 24.493 0.400 . 1 . . . . A 21 THR CG2 . 30896 1 156 . 1 . 1 22 22 TYR H H 1 8.954 0.020 . 1 . . . . A 22 TYR H . 30896 1 157 . 1 . 1 22 22 TYR HA H 1 4.520 0.020 . 1 . . . . A 22 TYR HA . 30896 1 158 . 1 . 1 22 22 TYR HB2 H 1 3.239 0.020 . 2 . . . . A 22 TYR HB2 . 30896 1 159 . 1 . 1 22 22 TYR HB3 H 1 2.883 0.020 . 2 . . . . A 22 TYR HB3 . 30896 1 160 . 1 . 1 22 22 TYR HD1 H 1 7.140 0.020 . 1 . . . . A 22 TYR HD1 . 30896 1 161 . 1 . 1 22 22 TYR HD2 H 1 7.140 0.020 . 1 . . . . A 22 TYR HD2 . 30896 1 162 . 1 . 1 22 22 TYR HE1 H 1 6.891 0.020 . 1 . . . . A 22 TYR HE1 . 30896 1 163 . 1 . 1 22 22 TYR HE2 H 1 6.891 0.020 . 1 . . . . A 22 TYR HE2 . 30896 1 164 . 1 . 1 22 22 TYR CA C 13 60.398 0.400 . 1 . . . . A 22 TYR CA . 30896 1 165 . 1 . 1 22 22 TYR CD2 C 13 136.152 0.400 . 3 . . . . A 22 TYR CD2 . 30896 1 166 . 1 . 1 22 22 TYR CE2 C 13 121.945 0.400 . 3 . . . . A 22 TYR CE2 . 30896 1 167 . 1 . 1 22 22 TYR N N 15 131.101 0.400 . 1 . . . . A 22 TYR N . 30896 1 168 . 1 . 1 23 23 PRO HA H 1 3.326 0.020 . 1 . . . . A 23 PRO HA . 30896 1 169 . 1 . 1 23 23 PRO HB2 H 1 1.964 0.020 . 2 . . . . A 23 PRO HB2 . 30896 1 170 . 1 . 1 23 23 PRO CA C 13 66.597 0.400 . 1 . . . . A 23 PRO CA . 30896 1 171 . 1 . 1 24 24 LEU H H 1 8.796 0.020 . 1 . . . . A 24 LEU H . 30896 1 172 . 1 . 1 24 24 LEU HA H 1 4.218 0.020 . 1 . . . . A 24 LEU HA . 30896 1 173 . 1 . 1 24 24 LEU HB2 H 1 1.888 0.020 . 2 . . . . A 24 LEU HB2 . 30896 1 174 . 1 . 1 24 24 LEU HB3 H 1 1.231 0.020 . 2 . . . . A 24 LEU HB3 . 30896 1 175 . 1 . 1 24 24 LEU HG H 1 1.626 0.020 . 1 . . . . A 24 LEU HG . 30896 1 176 . 1 . 1 24 24 LEU HD11 H 1 0.818 0.020 . 2 . . . . A 24 LEU HD11 . 30896 1 177 . 1 . 1 24 24 LEU HD12 H 1 0.818 0.020 . 2 . . . . A 24 LEU HD12 . 30896 1 178 . 1 . 1 24 24 LEU HD13 H 1 0.818 0.020 . 2 . . . . A 24 LEU HD13 . 30896 1 179 . 1 . 1 24 24 LEU HD21 H 1 0.677 0.020 . 2 . . . . A 24 LEU HD21 . 30896 1 180 . 1 . 1 24 24 LEU HD22 H 1 0.677 0.020 . 2 . . . . A 24 LEU HD22 . 30896 1 181 . 1 . 1 24 24 LEU HD23 H 1 0.677 0.020 . 2 . . . . A 24 LEU HD23 . 30896 1 182 . 1 . 1 24 24 LEU CG C 13 26.847 0.400 . 1 . . . . A 24 LEU CG . 30896 1 183 . 1 . 1 24 24 LEU CD1 C 13 28.390 0.400 . 2 . . . . A 24 LEU CD1 . 30896 1 184 . 1 . 1 24 24 LEU CD2 C 13 24.492 0.400 . 2 . . . . A 24 LEU CD2 . 30896 1 185 . 1 . 1 25 25 VAL H H 1 9.077 0.020 . 1 . . . . A 25 VAL H . 30896 1 186 . 1 . 1 25 25 VAL HA H 1 4.496 0.020 . 1 . . . . A 25 VAL HA . 30896 1 187 . 1 . 1 25 25 VAL HB H 1 2.098 0.020 . 1 . . . . A 25 VAL HB . 30896 1 188 . 1 . 1 25 25 VAL HG11 H 1 0.954 0.020 . 2 . . . . A 25 VAL HG11 . 30896 1 189 . 1 . 1 25 25 VAL HG12 H 1 0.954 0.020 . 2 . . . . A 25 VAL HG12 . 30896 1 190 . 1 . 1 25 25 VAL HG13 H 1 0.954 0.020 . 2 . . . . A 25 VAL HG13 . 30896 1 191 . 1 . 1 25 25 VAL HG21 H 1 0.877 0.020 . 2 . . . . A 25 VAL HG21 . 30896 1 192 . 1 . 1 25 25 VAL HG22 H 1 0.877 0.020 . 2 . . . . A 25 VAL HG22 . 30896 1 193 . 1 . 1 25 25 VAL HG23 H 1 0.877 0.020 . 2 . . . . A 25 VAL HG23 . 30896 1 194 . 1 . 1 25 25 VAL CG1 C 13 24.459 0.400 . 2 . . . . A 25 VAL CG1 . 30896 1 195 . 1 . 1 25 25 VAL CG2 C 13 22.181 0.400 . 2 . . . . A 25 VAL CG2 . 30896 1 196 . 1 . 1 26 26 PHE H H 1 8.762 0.020 . 1 . . . . A 26 PHE H . 30896 1 197 . 1 . 1 26 26 PHE HA H 1 4.951 0.020 . 1 . . . . A 26 PHE HA . 30896 1 198 . 1 . 1 26 26 PHE HB2 H 1 3.478 0.020 . 2 . . . . A 26 PHE HB2 . 30896 1 199 . 1 . 1 26 26 PHE HB3 H 1 2.934 0.020 . 2 . . . . A 26 PHE HB3 . 30896 1 200 . 1 . 1 26 26 PHE HD1 H 1 7.304 0.020 . 1 . . . . A 26 PHE HD1 . 30896 1 201 . 1 . 1 26 26 PHE HD2 H 1 7.304 0.020 . 1 . . . . A 26 PHE HD2 . 30896 1 202 . 1 . 1 26 26 PHE HE1 H 1 7.219 0.020 . 1 . . . . A 26 PHE HE1 . 30896 1 203 . 1 . 1 26 26 PHE HE2 H 1 7.219 0.020 . 1 . . . . A 26 PHE HE2 . 30896 1 204 . 1 . 1 26 26 PHE HZ H 1 6.812 0.020 . 1 . . . . A 26 PHE HZ . 30896 1 205 . 1 . 1 27 27 VAL H H 1 8.627 0.020 . 1 . . . . A 27 VAL H . 30896 1 206 . 1 . 1 27 27 VAL HA H 1 4.279 0.020 . 1 . . . . A 27 VAL HA . 30896 1 207 . 1 . 1 27 27 VAL HB H 1 2.051 0.020 . 1 . . . . A 27 VAL HB . 30896 1 208 . 1 . 1 27 27 VAL HG11 H 1 0.888 0.020 . 2 . . . . A 27 VAL HG11 . 30896 1 209 . 1 . 1 27 27 VAL HG12 H 1 0.888 0.020 . 2 . . . . A 27 VAL HG12 . 30896 1 210 . 1 . 1 27 27 VAL HG13 H 1 0.888 0.020 . 2 . . . . A 27 VAL HG13 . 30896 1 211 . 1 . 1 27 27 VAL HG21 H 1 0.611 0.020 . 2 . . . . A 27 VAL HG21 . 30896 1 212 . 1 . 1 27 27 VAL HG22 H 1 0.611 0.020 . 2 . . . . A 27 VAL HG22 . 30896 1 213 . 1 . 1 27 27 VAL HG23 H 1 0.611 0.020 . 2 . . . . A 27 VAL HG23 . 30896 1 214 . 1 . 1 27 27 VAL CG1 C 13 24.497 0.400 . 2 . . . . A 27 VAL CG1 . 30896 1 215 . 1 . 1 27 27 VAL CG2 C 13 22.945 0.400 . 2 . . . . A 27 VAL CG2 . 30896 1 216 . 1 . 1 28 28 GLY H H 1 5.617 0.020 . 1 . . . . A 28 GLY H . 30896 1 217 . 1 . 1 28 28 GLY HA2 H 1 4.095 0.020 . 2 . . . . A 28 GLY HA2 . 30896 1 218 . 1 . 1 28 28 GLY HA3 H 1 3.137 0.020 . 2 . . . . A 28 GLY HA3 . 30896 1 219 . 1 . 1 29 29 PRO HA H 1 4.519 0.020 . 1 . . . . A 29 PRO HA . 30896 1 220 . 1 . 1 29 29 PRO HB2 H 1 2.054 0.020 . 2 . . . . A 29 PRO HB2 . 30896 1 221 . 1 . 1 29 29 PRO CA C 13 65.112 0.400 . 1 . . . . A 29 PRO CA . 30896 1 222 . 1 . 1 30 30 ASP H H 1 8.849 0.020 . 1 . . . . A 30 ASP H . 30896 1 223 . 1 . 1 30 30 ASP HA H 1 5.084 0.020 . 1 . . . . A 30 ASP HA . 30896 1 224 . 1 . 1 30 30 ASP HB2 H 1 3.196 0.020 . 2 . . . . A 30 ASP HB2 . 30896 1 225 . 1 . 1 30 30 ASP HB3 H 1 2.880 0.020 . 2 . . . . A 30 ASP HB3 . 30896 1 226 . 1 . 1 30 30 ASP CA C 13 54.875 0.400 . 1 . . . . A 30 ASP CA . 30896 1 227 . 1 . 1 31 31 PRO HA H 1 4.752 0.020 . 1 . . . . A 31 PRO HA . 30896 1 228 . 1 . 1 31 31 PRO HB2 H 1 2.306 0.020 . 2 . . . . A 31 PRO HB2 . 30896 1 229 . 1 . 1 31 31 PRO HB3 H 1 2.306 0.020 . 2 . . . . A 31 PRO HB3 . 30896 1 230 . 1 . 1 31 31 PRO HG2 H 1 1.943 0.020 . 2 . . . . A 31 PRO HG2 . 30896 1 231 . 1 . 1 31 31 PRO HG3 H 1 1.794 0.020 . 2 . . . . A 31 PRO HG3 . 30896 1 232 . 1 . 1 31 31 PRO HD2 H 1 3.446 0.020 . 2 . . . . A 31 PRO HD2 . 30896 1 233 . 1 . 1 31 31 PRO HD3 H 1 3.805 0.020 . 2 . . . . A 31 PRO HD3 . 30896 1 234 . 1 . 1 32 32 PHE H H 1 7.923 0.020 . 1 . . . . A 32 PHE H . 30896 1 235 . 1 . 1 32 32 PHE HA H 1 4.204 0.020 . 1 . . . . A 32 PHE HA . 30896 1 236 . 1 . 1 32 32 PHE HB2 H 1 2.975 0.020 . 2 . . . . A 32 PHE HB2 . 30896 1 237 . 1 . 1 32 32 PHE HB3 H 1 2.634 0.020 . 2 . . . . A 32 PHE HB3 . 30896 1 238 . 1 . 1 32 32 PHE HD1 H 1 6.654 0.020 . 1 . . . . A 32 PHE HD1 . 30896 1 239 . 1 . 1 32 32 PHE HD2 H 1 6.654 0.020 . 1 . . . . A 32 PHE HD2 . 30896 1 240 . 1 . 1 32 32 PHE HE1 H 1 7.178 0.020 . 1 . . . . A 32 PHE HE1 . 30896 1 241 . 1 . 1 32 32 PHE HE2 H 1 7.178 0.020 . 1 . . . . A 32 PHE HE2 . 30896 1 242 . 1 . 1 32 32 PHE HZ H 1 7.243 0.020 . 1 . . . . A 32 PHE HZ . 30896 1 243 . 1 . 1 32 32 PHE CD2 C 13 133.687 0.400 . 3 . . . . A 32 PHE CD2 . 30896 1 244 . 1 . 1 33 33 HIS H H 1 7.493 0.020 . 1 . . . . A 33 HIS H . 30896 1 245 . 1 . 1 33 33 HIS HA H 1 4.569 0.020 . 1 . . . . A 33 HIS HA . 30896 1 246 . 1 . 1 33 33 HIS HB2 H 1 3.465 0.020 . 2 . . . . A 33 HIS HB2 . 30896 1 247 . 1 . 1 33 33 HIS HB3 H 1 2.999 0.020 . 2 . . . . A 33 HIS HB3 . 30896 1 248 . 1 . 1 33 33 HIS HD2 H 1 7.562 0.020 . 1 . . . . A 33 HIS HD2 . 30896 1 249 . 1 . 1 33 33 HIS HE1 H 1 8.640 0.020 . 1 . . . . A 33 HIS HE1 . 30896 1 250 . 1 . 1 33 33 HIS CD2 C 13 122.744 0.400 . 1 . . . . A 33 HIS CD2 . 30896 1 251 . 1 . 1 33 33 HIS CE1 C 13 138.320 0.400 . 1 . . . . A 33 HIS CE1 . 30896 1 252 . 1 . 1 34 34 CYS H H 1 8.789 0.020 . 1 . . . . A 34 CYS H . 30896 1 253 . 1 . 1 34 34 CYS HA H 1 4.734 0.020 . 1 . . . . A 34 CYS HA . 30896 1 254 . 1 . 1 34 34 CYS HB2 H 1 3.194 0.020 . 2 . . . . A 34 CYS HB2 . 30896 1 255 . 1 . 1 34 34 CYS HB3 H 1 3.141 0.020 . 2 . . . . A 34 CYS HB3 . 30896 1 256 . 1 . 1 35 35 GLY H H 1 7.224 0.020 . 1 . . . . A 35 GLY H . 30896 1 257 . 1 . 1 35 35 GLY HA2 H 1 4.219 0.020 . 2 . . . . A 35 GLY HA2 . 30896 1 258 . 1 . 1 35 35 GLY HA3 H 1 3.664 0.020 . 2 . . . . A 35 GLY HA3 . 30896 1 259 . 1 . 1 35 35 GLY CA C 13 46.353 0.400 . 1 . . . . A 35 GLY CA . 30896 1 260 . 1 . 1 36 36 PRO HA H 1 4.361 0.020 . 1 . . . . A 36 PRO HA . 30896 1 261 . 1 . 1 36 36 PRO HB2 H 1 2.315 0.020 . 2 . . . . A 36 PRO HB2 . 30896 1 262 . 1 . 1 36 36 PRO HB3 H 1 2.118 0.020 . 2 . . . . A 36 PRO HB3 . 30896 1 263 . 1 . 1 36 36 PRO HD2 H 1 3.596 0.020 . 2 . . . . A 36 PRO HD2 . 30896 1 264 . 1 . 1 36 36 PRO HD3 H 1 3.697 0.020 . 2 . . . . A 36 PRO HD3 . 30896 1 265 . 1 . 1 36 36 PRO CA C 13 66.635 0.400 . 1 . . . . A 36 PRO CA . 30896 1 266 . 1 . 1 37 37 TYR H H 1 8.609 0.020 . 1 . . . . A 37 TYR H . 30896 1 267 . 1 . 1 37 37 TYR HA H 1 5.149 0.020 . 1 . . . . A 37 TYR HA . 30896 1 268 . 1 . 1 37 37 TYR HB2 H 1 3.387 0.020 . 2 . . . . A 37 TYR HB2 . 30896 1 269 . 1 . 1 37 37 TYR HB3 H 1 3.073 0.020 . 2 . . . . A 37 TYR HB3 . 30896 1 270 . 1 . 1 37 37 TYR HD1 H 1 7.329 0.020 . 1 . . . . A 37 TYR HD1 . 30896 1 271 . 1 . 1 37 37 TYR HD2 H 1 7.329 0.020 . 1 . . . . A 37 TYR HD2 . 30896 1 272 . 1 . 1 37 37 TYR HE1 H 1 6.677 0.020 . 1 . . . . A 37 TYR HE1 . 30896 1 273 . 1 . 1 37 37 TYR HE2 H 1 6.677 0.020 . 1 . . . . A 37 TYR HE2 . 30896 1 274 . 1 . 1 37 37 TYR CA C 13 58.747 0.400 . 1 . . . . A 37 TYR CA . 30896 1 275 . 1 . 1 37 37 TYR CE1 C 13 122.717 0.400 . 3 . . . . A 37 TYR CE1 . 30896 1 276 . 1 . 1 38 38 PRO HA H 1 3.074 0.020 . 1 . . . . A 38 PRO HA . 30896 1 277 . 1 . 1 38 38 PRO HB2 H 1 1.742 0.020 . 2 . . . . A 38 PRO HB2 . 30896 1 278 . 1 . 1 38 38 PRO CA C 13 65.820 0.400 . 1 . . . . A 38 PRO CA . 30896 1 279 . 1 . 1 39 39 GLN H H 1 8.173 0.020 . 1 . . . . A 39 GLN H . 30896 1 280 . 1 . 1 39 39 GLN HA H 1 3.656 0.020 . 1 . . . . A 39 GLN HA . 30896 1 281 . 1 . 1 39 39 GLN HB2 H 1 1.946 0.020 . 2 . . . . A 39 GLN HB2 . 30896 1 282 . 1 . 1 39 39 GLN HB3 H 1 1.572 0.020 . 2 . . . . A 39 GLN HB3 . 30896 1 283 . 1 . 1 39 39 GLN HG2 H 1 1.566 0.020 . 2 . . . . A 39 GLN HG2 . 30896 1 284 . 1 . 1 39 39 GLN HG3 H 1 1.881 0.020 . 2 . . . . A 39 GLN HG3 . 30896 1 285 . 1 . 1 39 39 GLN HE21 H 1 7.362 0.020 . 2 . . . . A 39 GLN HE21 . 30896 1 286 . 1 . 1 39 39 GLN HE22 H 1 6.722 0.020 . 2 . . . . A 39 GLN HE22 . 30896 1 287 . 1 . 1 39 39 GLN CA C 13 63.504 0.400 . 1 . . . . A 39 GLN CA . 30896 1 288 . 1 . 1 39 39 GLN CB C 13 30.705 0.400 . 1 . . . . A 39 GLN CB . 30896 1 289 . 1 . 1 39 39 GLN N N 15 125.502 0.400 . 1 . . . . A 39 GLN N . 30896 1 290 . 1 . 1 40 40 PHE H H 1 9.190 0.020 . 1 . . . . A 40 PHE H . 30896 1 291 . 1 . 1 40 40 PHE HA H 1 5.444 0.020 . 1 . . . . A 40 PHE HA . 30896 1 292 . 1 . 1 40 40 PHE HB2 H 1 2.699 0.020 . 2 . . . . A 40 PHE HB2 . 30896 1 293 . 1 . 1 40 40 PHE HB3 H 1 2.294 0.020 . 2 . . . . A 40 PHE HB3 . 30896 1 294 . 1 . 1 40 40 PHE HD1 H 1 7.268 0.020 . 1 . . . . A 40 PHE HD1 . 30896 1 295 . 1 . 1 40 40 PHE HD2 H 1 7.268 0.020 . 1 . . . . A 40 PHE HD2 . 30896 1 296 . 1 . 1 40 40 PHE HE1 H 1 7.310 0.020 . 1 . . . . A 40 PHE HE1 . 30896 1 297 . 1 . 1 40 40 PHE HE2 H 1 7.310 0.020 . 1 . . . . A 40 PHE HE2 . 30896 1 298 . 1 . 1 40 40 PHE CA C 13 58.810 0.400 . 1 . . . . A 40 PHE CA . 30896 1 299 . 1 . 1 41 41 GLY H H 1 8.837 0.020 . 1 . . . . A 41 GLY H . 30896 1 300 . 1 . 1 41 41 GLY HA2 H 1 4.484 0.020 . 2 . . . . A 41 GLY HA2 . 30896 1 301 . 1 . 1 41 41 GLY HA3 H 1 4.179 0.020 . 2 . . . . A 41 GLY HA3 . 30896 1 302 . 1 . 1 42 42 CYS H H 1 8.294 0.020 . 1 . . . . A 42 CYS H . 30896 1 303 . 1 . 1 42 42 CYS HA H 1 5.124 0.020 . 1 . . . . A 42 CYS HA . 30896 1 304 . 1 . 1 42 42 CYS HB2 H 1 3.127 0.020 . 2 . . . . A 42 CYS HB2 . 30896 1 305 . 1 . 1 42 42 CYS HB3 H 1 2.486 0.020 . 2 . . . . A 42 CYS HB3 . 30896 1 306 . 1 . 1 43 43 CYS H H 1 9.174 0.020 . 1 . . . . A 43 CYS H . 30896 1 307 . 1 . 1 43 43 CYS HA H 1 5.591 0.020 . 1 . . . . A 43 CYS HA . 30896 1 308 . 1 . 1 43 43 CYS HB2 H 1 2.866 0.020 . 2 . . . . A 43 CYS HB2 . 30896 1 309 . 1 . 1 43 43 CYS HB3 H 1 2.866 0.020 . 2 . . . . A 43 CYS HB3 . 30896 1 310 . 1 . 1 43 43 CYS CA C 13 56.512 0.400 . 1 . . . . A 43 CYS CA . 30896 1 311 . 1 . 1 44 44 ALA H H 1 9.663 0.020 . 1 . . . . A 44 ALA H . 30896 1 312 . 1 . 1 44 44 ALA HA H 1 4.694 0.020 . 1 . . . . A 44 ALA HA . 30896 1 313 . 1 . 1 44 44 ALA HB1 H 1 1.318 0.020 . 1 . . . . A 44 ALA HB1 . 30896 1 314 . 1 . 1 44 44 ALA HB2 H 1 1.318 0.020 . 1 . . . . A 44 ALA HB2 . 30896 1 315 . 1 . 1 44 44 ALA HB3 H 1 1.318 0.020 . 1 . . . . A 44 ALA HB3 . 30896 1 316 . 1 . 1 44 44 ALA CB C 13 25.297 0.400 . 1 . . . . A 44 ALA CB . 30896 1 stop_ save_