################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5881 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 DQF-COSY' 1 $sample_1 . 5881 1 2 '2D 1H-1H E.COSY' 1 $sample_1 . 5881 1 3 '2D 1H-1H NOESY' 1 $sample_1 . 5881 1 4 '2D 1H-1H TOCSY' 1 $sample_1 . 5881 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.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 H H 1 7.89 0.02 . 1 . . . . . . . . . 5881 1 2 . 1 1 1 1 PCA HA H 1 4.35 0.02 . 1 . . . . . . . . . 5881 1 3 . 1 1 1 1 PCA HB2 H 1 2.07 0.02 . 2 . . . . . . . . . 5881 1 4 . 1 1 1 1 PCA HB3 H 1 2.20 0.02 . 2 . . . . . . . . . 5881 1 5 . 1 1 1 1 PCA HG2 H 1 2.48 0.02 . 2 . . . . . . . . . 5881 1 6 . 1 1 1 1 PCA HG3 H 1 2.48 0.02 . 2 . . . . . . . . . 5881 1 7 . 1 1 2 2 ARG H H 1 8.71 0.02 . 1 . . . . . . . . . 5881 1 8 . 1 1 2 2 ARG HA H 1 4.35 0.02 . 1 . . . . . . . . . 5881 1 9 . 1 1 2 2 ARG HB2 H 1 1.87 0.02 . 1 . . . . . . . . . 5881 1 10 . 1 1 2 2 ARG HB3 H 1 1.87 0.02 . 1 . . . . . . . . . 5881 1 11 . 1 1 2 2 ARG HG2 H 1 1.68 0.02 . 1 . . . . . . . . . 5881 1 12 . 1 1 2 2 ARG HG3 H 1 1.68 0.02 . 1 . . . . . . . . . 5881 1 13 . 1 1 2 2 ARG HD2 H 1 3.07 0.02 . 1 . . . . . . . . . 5881 1 14 . 1 1 2 2 ARG HD3 H 1 3.07 0.02 . 1 . . . . . . . . . 5881 1 15 . 1 1 2 2 ARG HE H 1 7.12 0.02 . 1 . . . . . . . . . 5881 1 16 . 1 1 3 3 CYS H H 1 8.58 0.02 . 1 . . . . . . . . . 5881 1 17 . 1 1 3 3 CYS HA H 1 4.98 0.02 . 1 . . . . . . . . . 5881 1 18 . 1 1 3 3 CYS HB2 H 1 3.10 0.02 . 2 . . . . . . . . . 5881 1 19 . 1 1 3 3 CYS HB3 H 1 3.31 0.02 . 2 . . . . . . . . . 5881 1 20 . 1 1 4 4 CYS H H 1 8.32 0.02 . 1 . . . . . . . . . 5881 1 21 . 1 1 4 4 CYS HA H 1 4.52 0.02 . 1 . . . . . . . . . 5881 1 22 . 1 1 4 4 CYS HB2 H 1 3.14 0.02 . 2 . . . . . . . . . 5881 1 23 . 1 1 4 4 CYS HB3 H 1 3.50 0.02 . 2 . . . . . . . . . 5881 1 24 . 1 1 5 5 ASN H H 1 8.22 0.02 . 1 . . . . . . . . . 5881 1 25 . 1 1 5 5 ASN HA H 1 4.86 0.02 . 1 . . . . . . . . . 5881 1 26 . 1 1 5 5 ASN HB2 H 1 2.72 0.02 . 2 . . . . . . . . . 5881 1 27 . 1 1 5 5 ASN HB3 H 1 2.80 0.02 . 2 . . . . . . . . . 5881 1 28 . 1 1 5 5 ASN HD21 H 1 7.68 0.02 . 2 . . . . . . . . . 5881 1 29 . 1 1 5 5 ASN HD22 H 1 6.99 0.02 . 2 . . . . . . . . . 5881 1 30 . 1 1 6 6 GLY H H 1 8.55 0.02 . 1 . . . . . . . . . 5881 1 31 . 1 1 6 6 GLY HA2 H 1 4.18 0.02 . 2 . . . . . . . . . 5881 1 32 . 1 1 6 6 GLY HA3 H 1 3.89 0.02 . 2 . . . . . . . . . 5881 1 33 . 1 1 7 7 ARG H H 1 8.80 0.02 . 1 . . . . . . . . . 5881 1 34 . 1 1 7 7 ARG HA H 1 4.23 0.02 . 1 . . . . . . . . . 5881 1 35 . 1 1 7 7 ARG HB2 H 1 1.84 0.02 . 1 . . . . . . . . . 5881 1 36 . 1 1 7 7 ARG HB3 H 1 1.84 0.02 . 1 . . . . . . . . . 5881 1 37 . 1 1 7 7 ARG HG2 H 1 1.68 0.02 . 1 . . . . . . . . . 5881 1 38 . 1 1 7 7 ARG HG3 H 1 1.68 0.02 . 1 . . . . . . . . . 5881 1 39 . 1 1 7 7 ARG HD2 H 1 3.21 0.02 . 1 . . . . . . . . . 5881 1 40 . 1 1 7 7 ARG HD3 H 1 3.21 0.02 . 1 . . . . . . . . . 5881 1 41 . 1 1 7 7 ARG HE H 1 6.99 0.02 . 1 . . . . . . . . . 5881 1 42 . 1 1 8 8 ARG H H 1 8.68 0.02 . 1 . . . . . . . . . 5881 1 43 . 1 1 8 8 ARG HA H 1 4.44 0.02 . 1 . . . . . . . . . 5881 1 44 . 1 1 8 8 ARG HB2 H 1 1.85 0.02 . 2 . . . . . . . . . 5881 1 45 . 1 1 8 8 ARG HB3 H 1 2.06 0.02 . 2 . . . . . . . . . 5881 1 46 . 1 1 8 8 ARG HG2 H 1 1.67 0.02 . 1 . . . . . . . . . 5881 1 47 . 1 1 8 8 ARG HG3 H 1 1.67 0.02 . 1 . . . . . . . . . 5881 1 48 . 1 1 8 8 ARG HD2 H 1 3.22 0.02 . 1 . . . . . . . . . 5881 1 49 . 1 1 8 8 ARG HD3 H 1 3.22 0.02 . 1 . . . . . . . . . 5881 1 50 . 1 1 8 8 ARG HE H 1 7.27 0.02 . 1 . . . . . . . . . 5881 1 51 . 1 1 9 9 GLY H H 1 8.13 0.02 . 1 . . . . . . . . . 5881 1 52 . 1 1 9 9 GLY HA2 H 1 4.09 0.02 . 2 . . . . . . . . . 5881 1 53 . 1 1 9 9 GLY HA3 H 1 3.91 0.02 . 2 . . . . . . . . . 5881 1 54 . 1 1 10 10 CYS H H 1 8.33 0.02 . 1 . . . . . . . . . 5881 1 55 . 1 1 10 10 CYS HA H 1 4.86 0.02 . 1 . . . . . . . . . 5881 1 56 . 1 1 10 10 CYS HB2 H 1 2.84 0.02 . 2 . . . . . . . . . 5881 1 57 . 1 1 10 10 CYS HB3 H 1 3.39 0.02 . 2 . . . . . . . . . 5881 1 58 . 1 1 11 11 SER H H 1 8.11 0.02 . 1 . . . . . . . . . 5881 1 59 . 1 1 11 11 SER HA H 1 4.68 0.02 . 1 . . . . . . . . . 5881 1 60 . 1 1 11 11 SER HB2 H 1 4.06 0.02 . 2 . . . . . . . . . 5881 1 61 . 1 1 11 11 SER HB3 H 1 4.33 0.02 . 2 . . . . . . . . . 5881 1 62 . 1 1 12 12 SER HA H 1 4.33 0.02 . 1 . . . . . . . . . 5881 1 63 . 1 1 12 12 SER HB2 H 1 4.06 0.02 . 1 . . . . . . . . . 5881 1 64 . 1 1 12 12 SER HB3 H 1 4.06 0.02 . 1 . . . . . . . . . 5881 1 65 . 1 1 13 13 ARG H H 1 9.12 0.02 . 1 . . . . . . . . . 5881 1 66 . 1 1 13 13 ARG HA H 1 3.88 0.02 . 1 . . . . . . . . . 5881 1 67 . 1 1 13 13 ARG HB2 H 1 1.95 0.02 . 1 . . . . . . . . . 5881 1 68 . 1 1 13 13 ARG HB3 H 1 1.95 0.02 . 1 . . . . . . . . . 5881 1 69 . 1 1 13 13 ARG HG2 H 1 1.69 0.02 . 1 . . . . . . . . . 5881 1 70 . 1 1 13 13 ARG HG3 H 1 1.69 0.02 . 1 . . . . . . . . . 5881 1 71 . 1 1 13 13 ARG HD2 H 1 3.22 0.02 . 1 . . . . . . . . . 5881 1 72 . 1 1 13 13 ARG HD3 H 1 3.22 0.02 . 1 . . . . . . . . . 5881 1 73 . 1 1 13 13 ARG HE H 1 7.64 0.02 . 1 . . . . . . . . . 5881 1 74 . 1 1 13 13 ARG HH11 H 1 6.76 0.02 . 1 . . . . . . . . . 5881 1 75 . 1 1 13 13 ARG HH12 H 1 6.76 0.02 . 1 . . . . . . . . . 5881 1 76 . 1 1 13 13 ARG HH21 H 1 6.67 0.02 . 1 . . . . . . . . . 5881 1 77 . 1 1 13 13 ARG HH22 H 1 6.67 0.02 . 1 . . . . . . . . . 5881 1 78 . 1 1 14 14 TRP H H 1 8.02 0.02 . 1 . . . . . . . . . 5881 1 79 . 1 1 14 14 TRP HA H 1 4.49 0.02 . 1 . . . . . . . . . 5881 1 80 . 1 1 14 14 TRP HB2 H 1 3.16 0.02 . 2 . . . . . . . . . 5881 1 81 . 1 1 14 14 TRP HB3 H 1 3.42 0.02 . 2 . . . . . . . . . 5881 1 82 . 1 1 14 14 TRP HD1 H 1 7.20 0.02 . 1 . . . . . . . . . 5881 1 83 . 1 1 14 14 TRP HE3 H 1 7.33 0.02 . 1 . . . . . . . . . 5881 1 84 . 1 1 14 14 TRP HE1 H 1 10.09 0.02 . 1 . . . . . . . . . 5881 1 85 . 1 1 14 14 TRP HZ3 H 1 7.12 0.02 . 1 . . . . . . . . . 5881 1 86 . 1 1 14 14 TRP HZ2 H 1 7.15 0.02 . 1 . . . . . . . . . 5881 1 87 . 1 1 14 14 TRP HH2 H 1 7.07 0.02 . 1 . . . . . . . . . 5881 1 88 . 1 1 15 15 CYS H H 1 8.85 0.02 . 1 . . . . . . . . . 5881 1 89 . 1 1 15 15 CYS HA H 1 4.32 0.02 . 1 . . . . . . . . . 5881 1 90 . 1 1 15 15 CYS HB2 H 1 3.20 0.02 . 1 . . . . . . . . . 5881 1 91 . 1 1 15 15 CYS HB3 H 1 3.20 0.02 . 1 . . . . . . . . . 5881 1 92 . 1 1 16 16 ARG H H 1 8.17 0.02 . 1 . . . . . . . . . 5881 1 93 . 1 1 16 16 ARG HA H 1 3.89 0.02 . 1 . . . . . . . . . 5881 1 94 . 1 1 16 16 ARG HB2 H 1 1.94 0.02 . 1 . . . . . . . . . 5881 1 95 . 1 1 16 16 ARG HB3 H 1 1.94 0.02 . 1 . . . . . . . . . 5881 1 96 . 1 1 16 16 ARG HG2 H 1 1.59 0.02 . 1 . . . . . . . . . 5881 1 97 . 1 1 16 16 ARG HG3 H 1 1.59 0.02 . 1 . . . . . . . . . 5881 1 98 . 1 1 16 16 ARG HD2 H 1 3.29 0.02 . 1 . . . . . . . . . 5881 1 99 . 1 1 16 16 ARG HD3 H 1 3.29 0.02 . 1 . . . . . . . . . 5881 1 100 . 1 1 16 16 ARG HE H 1 7.21 0.02 . 1 . . . . . . . . . 5881 1 101 . 1 1 17 17 ASP H H 1 8.06 0.02 . 1 . . . . . . . . . 5881 1 102 . 1 1 17 17 ASP HA H 1 4.38 0.02 . 1 . . . . . . . . . 5881 1 103 . 1 1 17 17 ASP HB2 H 1 1.91 0.02 . 2 . . . . . . . . . 5881 1 104 . 1 1 17 17 ASP HB3 H 1 2.24 0.02 . 2 . . . . . . . . . 5881 1 105 . 1 1 18 18 HIS H H 1 7.68 0.02 . 1 . . . . . . . . . 5881 1 106 . 1 1 18 18 HIS HA H 1 4.53 0.02 . 1 . . . . . . . . . 5881 1 107 . 1 1 18 18 HIS HB2 H 1 1.29 0.02 . 2 . . . . . . . . . 5881 1 108 . 1 1 18 18 HIS HB3 H 1 2.63 0.02 . 2 . . . . . . . . . 5881 1 109 . 1 1 18 18 HIS HD2 H 1 8.40 0.02 . 1 . . . . . . . . . 5881 1 110 . 1 1 18 18 HIS HE1 H 1 6.29 0.02 . 1 . . . . . . . . . 5881 1 111 . 1 1 19 19 SER H H 1 8.04 0.02 . 1 . . . . . . . . . 5881 1 112 . 1 1 19 19 SER HA H 1 4.83 0.02 . 1 . . . . . . . . . 5881 1 113 . 1 1 19 19 SER HB2 H 1 3.98 0.02 . 2 . . . . . . . . . 5881 1 114 . 1 1 19 19 SER HB3 H 1 4.07 0.02 . 2 . . . . . . . . . 5881 1 115 . 1 1 20 20 ARG H H 1 9.43 0.02 . 1 . . . . . . . . . 5881 1 116 . 1 1 20 20 ARG HA H 1 4.30 0.02 . 1 . . . . . . . . . 5881 1 117 . 1 1 20 20 ARG HB2 H 1 1.89 0.02 . 2 . . . . . . . . . 5881 1 118 . 1 1 20 20 ARG HB3 H 1 1.96 0.02 . 2 . . . . . . . . . 5881 1 119 . 1 1 20 20 ARG HG2 H 1 1.72 0.02 . 1 . . . . . . . . . 5881 1 120 . 1 1 20 20 ARG HG3 H 1 1.72 0.02 . 1 . . . . . . . . . 5881 1 121 . 1 1 21 21 CYS H H 1 8.38 0.02 . 1 . . . . . . . . . 5881 1 122 . 1 1 21 21 CYS HA H 1 4.41 0.02 . 1 . . . . . . . . . 5881 1 123 . 1 1 21 21 CYS HB2 H 1 3.25 0.02 . 2 . . . . . . . . . 5881 1 124 . 1 1 21 21 CYS HB3 H 1 3.51 0.02 . 2 . . . . . . . . . 5881 1 125 . 1 1 22 22 CYS H H 1 7.65 0.02 . 1 . . . . . . . . . 5881 1 126 . 1 1 22 22 CYS HA H 1 4.98 0.02 . 1 . . . . . . . . . 5881 1 127 . 1 1 22 22 CYS HB2 H 1 2.86 0.02 . 2 . . . . . . . . . 5881 1 128 . 1 1 22 22 CYS HB3 H 1 3.33 0.02 . 2 . . . . . . . . . 5881 1 stop_ save_ ################################### # 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_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5881 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 DQF-COSY' 1 $sample_1 . 5881 2 2 '2D 1H-1H E.COSY' 1 $sample_1 . 5881 2 3 '2D 1H-1H NOESY' 1 $sample_1 . 5881 2 4 '2D 1H-1H TOCSY' 1 $sample_1 . 5881 2 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.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 H H 1 7.89 0.02 . 1 . . . . . . . . . 5881 2 2 . 1 1 1 1 PCA HA H 1 4.35 0.02 . 1 . . . . . . . . . 5881 2 3 . 1 1 1 1 PCA HB2 H 1 2.07 0.02 . 2 . . . . . . . . . 5881 2 4 . 1 1 1 1 PCA HB3 H 1 2.20 0.02 . 2 . . . . . . . . . 5881 2 5 . 1 1 1 1 PCA HG2 H 1 2.48 0.02 . 2 . . . . . . . . . 5881 2 6 . 1 1 1 1 PCA HG3 H 1 2.48 0.02 . 2 . . . . . . . . . 5881 2 7 . 1 1 2 2 ARG H H 1 8.71 0.02 . 1 . . . . . . . . . 5881 2 8 . 1 1 2 2 ARG HA H 1 4.35 0.02 . 1 . . . . . . . . . 5881 2 9 . 1 1 2 2 ARG HB2 H 1 1.86 0.02 . 1 . . . . . . . . . 5881 2 10 . 1 1 2 2 ARG HB3 H 1 1.86 0.02 . 1 . . . . . . . . . 5881 2 11 . 1 1 2 2 ARG HG2 H 1 1.69 0.02 . 1 . . . . . . . . . 5881 2 12 . 1 1 2 2 ARG HG3 H 1 1.69 0.02 . 1 . . . . . . . . . 5881 2 13 . 1 1 2 2 ARG HD2 H 1 3.08 0.02 . 1 . . . . . . . . . 5881 2 14 . 1 1 2 2 ARG HD3 H 1 3.08 0.02 . 1 . . . . . . . . . 5881 2 15 . 1 1 2 2 ARG HE H 1 7.12 0.02 . 1 . . . . . . . . . 5881 2 16 . 1 1 3 3 CYS H H 1 8.58 0.02 . 1 . . . . . . . . . 5881 2 17 . 1 1 3 3 CYS HA H 1 4.99 0.02 . 1 . . . . . . . . . 5881 2 18 . 1 1 3 3 CYS HB2 H 1 3.10 0.02 . 2 . . . . . . . . . 5881 2 19 . 1 1 3 3 CYS HB3 H 1 3.31 0.02 . 2 . . . . . . . . . 5881 2 20 . 1 1 4 4 CYS H H 1 8.32 0.02 . 1 . . . . . . . . . 5881 2 21 . 1 1 4 4 CYS HA H 1 4.52 0.02 . 1 . . . . . . . . . 5881 2 22 . 1 1 4 4 CYS HB2 H 1 3.14 0.02 . 2 . . . . . . . . . 5881 2 23 . 1 1 4 4 CYS HB3 H 1 3.50 0.02 . 2 . . . . . . . . . 5881 2 24 . 1 1 5 5 ASN H H 1 8.21 0.02 . 1 . . . . . . . . . 5881 2 25 . 1 1 5 5 ASN HA H 1 4.86 0.02 . 1 . . . . . . . . . 5881 2 26 . 1 1 5 5 ASN HB2 H 1 2.72 0.02 . 2 . . . . . . . . . 5881 2 27 . 1 1 5 5 ASN HB3 H 1 2.80 0.02 . 2 . . . . . . . . . 5881 2 28 . 1 1 5 5 ASN HD21 H 1 7.68 0.02 . 2 . . . . . . . . . 5881 2 29 . 1 1 5 5 ASN HD22 H 1 6.99 0.02 . 2 . . . . . . . . . 5881 2 30 . 1 1 6 6 GLY H H 1 8.55 0.02 . 1 . . . . . . . . . 5881 2 31 . 1 1 6 6 GLY HA2 H 1 4.19 0.02 . 2 . . . . . . . . . 5881 2 32 . 1 1 6 6 GLY HA3 H 1 3.89 0.02 . 2 . . . . . . . . . 5881 2 33 . 1 1 7 7 ARG H H 1 8.80 0.02 . 1 . . . . . . . . . 5881 2 34 . 1 1 7 7 ARG HA H 1 4.22 0.02 . 1 . . . . . . . . . 5881 2 35 . 1 1 7 7 ARG HB2 H 1 1.85 0.02 . 1 . . . . . . . . . 5881 2 36 . 1 1 7 7 ARG HB3 H 1 1.85 0.02 . 1 . . . . . . . . . 5881 2 37 . 1 1 7 7 ARG HG2 H 1 1.69 0.02 . 1 . . . . . . . . . 5881 2 38 . 1 1 7 7 ARG HG3 H 1 1.69 0.02 . 1 . . . . . . . . . 5881 2 39 . 1 1 7 7 ARG HD2 H 1 3.21 0.02 . 1 . . . . . . . . . 5881 2 40 . 1 1 7 7 ARG HD3 H 1 3.21 0.02 . 1 . . . . . . . . . 5881 2 41 . 1 1 7 7 ARG HE H 1 6.99 0.02 . 1 . . . . . . . . . 5881 2 42 . 1 1 8 8 ARG H H 1 8.68 0.02 . 1 . . . . . . . . . 5881 2 43 . 1 1 8 8 ARG HA H 1 4.44 0.02 . 1 . . . . . . . . . 5881 2 44 . 1 1 8 8 ARG HB2 H 1 1.86 0.02 . 2 . . . . . . . . . 5881 2 45 . 1 1 8 8 ARG HB3 H 1 2.06 0.02 . 2 . . . . . . . . . 5881 2 46 . 1 1 8 8 ARG HG2 H 1 1.67 0.02 . 1 . . . . . . . . . 5881 2 47 . 1 1 8 8 ARG HG3 H 1 1.67 0.02 . 1 . . . . . . . . . 5881 2 48 . 1 1 8 8 ARG HD2 H 1 3.23 0.02 . 1 . . . . . . . . . 5881 2 49 . 1 1 8 8 ARG HD3 H 1 3.23 0.02 . 1 . . . . . . . . . 5881 2 50 . 1 1 8 8 ARG HE H 1 7.27 0.02 . 1 . . . . . . . . . 5881 2 51 . 1 1 9 9 GLY H H 1 8.12 0.02 . 1 . . . . . . . . . 5881 2 52 . 1 1 9 9 GLY HA2 H 1 4.08 0.02 . 2 . . . . . . . . . 5881 2 53 . 1 1 9 9 GLY HA3 H 1 3.91 0.02 . 2 . . . . . . . . . 5881 2 54 . 1 1 10 10 CYS H H 1 8.33 0.02 . 1 . . . . . . . . . 5881 2 55 . 1 1 10 10 CYS HA H 1 4.86 0.02 . 1 . . . . . . . . . 5881 2 56 . 1 1 10 10 CYS HB2 H 1 2.84 0.02 . 2 . . . . . . . . . 5881 2 57 . 1 1 10 10 CYS HB3 H 1 3.39 0.02 . 2 . . . . . . . . . 5881 2 58 . 1 1 11 11 SER H H 1 8.13 0.02 . 1 . . . . . . . . . 5881 2 59 . 1 1 11 11 SER HA H 1 4.69 0.02 . 1 . . . . . . . . . 5881 2 60 . 1 1 11 11 SER HB2 H 1 4.07 0.02 . 2 . . . . . . . . . 5881 2 61 . 1 1 11 11 SER HB3 H 1 4.35 0.02 . 2 . . . . . . . . . 5881 2 62 . 1 1 12 12 SER H H 1 8.02 0.02 . 1 . . . . . . . . . 5881 2 63 . 1 1 12 12 SER HA H 1 4.34 0.02 . 1 . . . . . . . . . 5881 2 64 . 1 1 12 12 SER HB2 H 1 3.98 0.02 . 1 . . . . . . . . . 5881 2 65 . 1 1 12 12 SER HB3 H 1 3.98 0.02 . 1 . . . . . . . . . 5881 2 66 . 1 1 13 13 ARG H H 1 9.13 0.02 . 1 . . . . . . . . . 5881 2 67 . 1 1 13 13 ARG HA H 1 3.88 0.02 . 1 . . . . . . . . . 5881 2 68 . 1 1 13 13 ARG HB2 H 1 1.94 0.02 . 1 . . . . . . . . . 5881 2 69 . 1 1 13 13 ARG HB3 H 1 1.94 0.02 . 1 . . . . . . . . . 5881 2 70 . 1 1 13 13 ARG HG2 H 1 1.70 0.02 . 1 . . . . . . . . . 5881 2 71 . 1 1 13 13 ARG HG3 H 1 1.70 0.02 . 1 . . . . . . . . . 5881 2 72 . 1 1 13 13 ARG HD2 H 1 3.24 0.02 . 1 . . . . . . . . . 5881 2 73 . 1 1 13 13 ARG HD3 H 1 3.24 0.02 . 1 . . . . . . . . . 5881 2 74 . 1 1 13 13 ARG HE H 1 7.40 0.02 . 1 . . . . . . . . . 5881 2 75 . 1 1 13 13 ARG HH11 H 1 6.79 0.02 . 1 . . . . . . . . . 5881 2 76 . 1 1 13 13 ARG HH12 H 1 6.79 0.02 . 1 . . . . . . . . . 5881 2 77 . 1 1 13 13 ARG HH21 H 1 6.63 0.02 . 1 . . . . . . . . . 5881 2 78 . 1 1 13 13 ARG HH22 H 1 6.63 0.02 . 1 . . . . . . . . . 5881 2 79 . 1 1 14 14 TRP H H 1 8.07 0.02 . 1 . . . . . . . . . 5881 2 80 . 1 1 14 14 TRP HA H 1 4.49 0.02 . 1 . . . . . . . . . 5881 2 81 . 1 1 14 14 TRP HB2 H 1 3.17 0.02 . 2 . . . . . . . . . 5881 2 82 . 1 1 14 14 TRP HB3 H 1 3.43 0.02 . 2 . . . . . . . . . 5881 2 83 . 1 1 14 14 TRP HD1 H 1 7.20 0.02 . 1 . . . . . . . . . 5881 2 84 . 1 1 14 14 TRP HE3 H 1 7.33 0.02 . 1 . . . . . . . . . 5881 2 85 . 1 1 14 14 TRP HE1 H 1 10.10 0.02 . 1 . . . . . . . . . 5881 2 86 . 1 1 14 14 TRP HZ3 H 1 7.12 0.02 . 1 . . . . . . . . . 5881 2 87 . 1 1 14 14 TRP HZ2 H 1 7.15 0.02 . 1 . . . . . . . . . 5881 2 88 . 1 1 14 14 TRP HH2 H 1 7.07 0.02 . 1 . . . . . . . . . 5881 2 89 . 1 1 15 15 CYS H H 1 8.88 0.02 . 1 . . . . . . . . . 5881 2 90 . 1 1 15 15 CYS HA H 1 4.26 0.02 . 1 . . . . . . . . . 5881 2 91 . 1 1 15 15 CYS HB2 H 1 3.22 0.02 . 1 . . . . . . . . . 5881 2 92 . 1 1 15 15 CYS HB3 H 1 3.22 0.02 . 1 . . . . . . . . . 5881 2 93 . 1 1 16 16 ARG H H 1 8.23 0.02 . 1 . . . . . . . . . 5881 2 94 . 1 1 16 16 ARG HA H 1 3.89 0.02 . 1 . . . . . . . . . 5881 2 95 . 1 1 16 16 ARG HB2 H 1 1.92 0.02 . 1 . . . . . . . . . 5881 2 96 . 1 1 16 16 ARG HB3 H 1 1.92 0.02 . 1 . . . . . . . . . 5881 2 97 . 1 1 16 16 ARG HG2 H 1 1.62 0.02 . 1 . . . . . . . . . 5881 2 98 . 1 1 16 16 ARG HG3 H 1 1.62 0.02 . 1 . . . . . . . . . 5881 2 99 . 1 1 16 16 ARG HD2 H 1 3.29 0.02 . 1 . . . . . . . . . 5881 2 100 . 1 1 16 16 ARG HD3 H 1 3.29 0.02 . 1 . . . . . . . . . 5881 2 101 . 1 1 16 16 ARG HE H 1 7.17 0.02 . 1 . . . . . . . . . 5881 2 102 . 1 1 17 17 ASP H H 1 7.98 0.02 . 1 . . . . . . . . . 5881 2 103 . 1 1 17 17 ASP HA H 1 4.45 0.02 . 1 . . . . . . . . . 5881 2 104 . 1 1 17 17 ASP HB2 H 1 2.12 0.02 . 2 . . . . . . . . . 5881 2 105 . 1 1 17 17 ASP HB3 H 1 2.38 0.02 . 2 . . . . . . . . . 5881 2 106 . 1 1 18 18 HIS H H 1 7.69 0.02 . 1 . . . . . . . . . 5881 2 107 . 1 1 18 18 HIS HA H 1 4.52 0.02 . 1 . . . . . . . . . 5881 2 108 . 1 1 18 18 HIS HB2 H 1 1.30 0.02 . 2 . . . . . . . . . 5881 2 109 . 1 1 18 18 HIS HB3 H 1 2.63 0.02 . 2 . . . . . . . . . 5881 2 110 . 1 1 18 18 HIS HD2 H 1 8.39 0.02 . 1 . . . . . . . . . 5881 2 111 . 1 1 18 18 HIS HE1 H 1 6.24 0.02 . 1 . . . . . . . . . 5881 2 112 . 1 1 19 19 SER H H 1 8.02 0.02 . 1 . . . . . . . . . 5881 2 113 . 1 1 19 19 SER HA H 1 4.85 0.02 . 1 . . . . . . . . . 5881 2 114 . 1 1 19 19 SER HB2 H 1 3.98 0.02 . 2 . . . . . . . . . 5881 2 115 . 1 1 19 19 SER HB3 H 1 4.06 0.02 . 2 . . . . . . . . . 5881 2 116 . 1 1 20 20 ARG H H 1 9.45 0.02 . 1 . . . . . . . . . 5881 2 117 . 1 1 20 20 ARG HA H 1 4.28 0.02 . 1 . . . . . . . . . 5881 2 118 . 1 1 20 20 ARG HB2 H 1 1.89 0.02 . 2 . . . . . . . . . 5881 2 119 . 1 1 20 20 ARG HB3 H 1 1.96 0.02 . 2 . . . . . . . . . 5881 2 120 . 1 1 20 20 ARG HG2 H 1 1.72 0.02 . 1 . . . . . . . . . 5881 2 121 . 1 1 20 20 ARG HG3 H 1 1.72 0.02 . 1 . . . . . . . . . 5881 2 122 . 1 1 21 21 CYS H H 1 8.38 0.02 . 1 . . . . . . . . . 5881 2 123 . 1 1 21 21 CYS HA H 1 4.41 0.02 . 1 . . . . . . . . . 5881 2 124 . 1 1 21 21 CYS HB2 H 1 3.25 0.02 . 2 . . . . . . . . . 5881 2 125 . 1 1 21 21 CYS HB3 H 1 3.51 0.02 . 2 . . . . . . . . . 5881 2 126 . 1 1 22 22 CYS H H 1 7.63 0.02 . 1 . . . . . . . . . 5881 2 127 . 1 1 22 22 CYS HA H 1 4.99 0.02 . 1 . . . . . . . . . 5881 2 128 . 1 1 22 22 CYS HB2 H 1 2.86 0.02 . 2 . . . . . . . . . 5881 2 129 . 1 1 22 22 CYS HB3 H 1 3.32 0.02 . 2 . . . . . . . . . 5881 2 stop_ save_