################################### # 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_1H-1H_H2O_noesy_308K _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 1H-1H_H2O_noesy_308K _Assigned_chem_shift_list.Entry_ID 16901 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 6 _Assigned_chem_shift_list.Sample_condition_list_label $1.2_mM_RLF_92%_H2O_8%_D2O-308K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 9 '2D 1H-1H NOESY' . . . 16901 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.006 0.000 1 1 . . . . 106 A HA . 16901 1 2 . 1 1 1 1 ALA HB1 H 1 1.461 0.000 0 1 . . . . 106 A HB1 . 16901 1 3 . 1 1 1 1 ALA HB2 H 1 1.461 0.000 0 1 . . . . 106 A HB1 . 16901 1 4 . 1 1 1 1 ALA HB3 H 1 1.461 0.000 0 1 . . . . 106 A HB1 . 16901 1 5 . 1 1 2 2 ALA H H 1 8.457 0.003 2 1 . . . . 107 A H . 16901 1 6 . 1 1 2 2 ALA HA H 1 4.215 0.000 1 1 . . . . 107 A HA . 16901 1 7 . 1 1 2 2 ALA HB1 H 1 1.299 0.000 1 1 . . . . 107 A HB1 . 16901 1 8 . 1 1 2 2 ALA HB2 H 1 1.299 0.000 1 1 . . . . 107 A HB1 . 16901 1 9 . 1 1 2 2 ALA HB3 H 1 1.299 0.000 1 1 . . . . 107 A HB1 . 16901 1 10 . 1 1 3 3 ALA H H 1 8.257 0.000 4 1 . . . . 108 A H . 16901 1 11 . 1 1 3 3 ALA HA H 1 4.256 0.001 2 1 . . . . 108 A HA . 16901 1 12 . 1 1 3 3 ALA HB1 H 1 1.278 0.004 5 1 . . . . 108 A HB1 . 16901 1 13 . 1 1 3 3 ALA HB2 H 1 1.278 0.004 5 1 . . . . 108 A HB1 . 16901 1 14 . 1 1 3 3 ALA HB3 H 1 1.278 0.004 5 1 . . . . 108 A HB1 . 16901 1 15 . 1 1 4 4 THR H H 1 7.971 0.002 7 1 . . . . 109 T H . 16901 1 16 . 1 1 4 4 THR HA H 1 4.220 0.001 2 1 . . . . 109 T HA . 16901 1 17 . 1 1 4 4 THR HB H 1 4.111 0.001 2 1 . . . . 109 T HB . 16901 1 18 . 1 1 4 4 THR HG21 H 1 1.135 0.003 4 1 . . . . 109 T HG21 . 16901 1 19 . 1 1 4 4 THR HG22 H 1 1.135 0.003 4 1 . . . . 109 T HG21 . 16901 1 20 . 1 1 4 4 THR HG23 H 1 1.135 0.003 4 1 . . . . 109 T HG21 . 16901 1 21 . 1 1 5 5 ASN H H 1 8.294 0.001 11 1 . . . . 110 N H . 16901 1 22 . 1 1 5 5 ASN HA H 1 4.900 0.000 3 1 . . . . 110 N HA . 16901 1 23 . 1 1 5 5 ASN HB2 H 1 2.883 0.001 4 2 . . . . 110 N HB2 . 16901 1 24 . 1 1 5 5 ASN HB3 H 1 2.750 0.000 4 2 . . . . 110 N HB3 . 16901 1 25 . 1 1 5 5 ASN HD21 H 1 7.655 0.002 7 2 . . . . 110 N HD21 . 16901 1 26 . 1 1 5 5 ASN HD22 H 1 6.937 0.003 4 2 . . . . 110 N HD22 . 16901 1 27 . 1 1 6 6 PRO HA H 1 4.090 0.002 6 1 . . . . 111 P HA . 16901 1 28 . 1 1 6 6 PRO HB2 H 1 2.297 0.001 4 2 . . . . 111 P HB2 . 16901 1 29 . 1 1 6 6 PRO HB3 H 1 1.849 0.006 3 2 . . . . 111 P HB3 . 16901 1 30 . 1 1 6 6 PRO HD2 H 1 3.793 0.000 1 2 . . . . 111 P HD2 . 16901 1 31 . 1 1 6 6 PRO HD3 H 1 3.783 0.000 1 2 . . . . 111 P HD3 . 16901 1 32 . 1 1 6 6 PRO HG2 H 1 1.971 0.000 1 2 . . . . 111 P HG2 . 16901 1 33 . 1 1 6 6 PRO HG3 H 1 1.972 0.000 1 2 . . . . 111 P HG3 . 16901 1 34 . 1 1 7 7 ALA H H 1 7.883 0.000 1 1 . . . . 112 A H . 16901 1 35 . 1 1 7 7 ALA HB1 H 1 1.035 0.003 4 1 . . . . 112 A HB1 . 16901 1 36 . 1 1 7 7 ALA HB2 H 1 1.035 0.003 4 1 . . . . 112 A HB1 . 16901 1 37 . 1 1 7 7 ALA HB3 H 1 1.035 0.003 4 1 . . . . 112 A HB1 . 16901 1 38 . 1 1 8 8 ARG H H 1 7.420 0.002 7 1 . . . . 113 R H . 16901 1 39 . 1 1 8 8 ARG HA H 1 3.875 0.003 3 1 . . . . 113 R HA . 16901 1 40 . 1 1 8 8 ARG HB2 H 1 1.672 0.002 4 2 . . . . 113 R HB2 . 16901 1 41 . 1 1 8 8 ARG HB3 H 1 1.482 0.000 1 2 . . . . 113 R HB3 . 16901 1 42 . 1 1 8 8 ARG HD2 H 1 3.101 0.000 1 2 . . . . 113 R HD2 . 16901 1 43 . 1 1 8 8 ARG HD3 H 1 3.101 0.000 1 2 . . . . 113 R HD3 . 16901 1 44 . 1 1 8 8 ARG HE H 1 6.954 0.000 1 1 . . . . 113 R HE . 16901 1 45 . 1 1 8 8 ARG HG2 H 1 1.423 0.000 0 2 . . . . 113 R HG2 . 16901 1 46 . 1 1 8 8 ARG HG3 H 1 1.420 0.000 0 2 . . . . 113 R HG3 . 16901 1 47 . 1 1 9 9 TYR H H 1 8.002 0.001 8 1 . . . . 114 Y H . 16901 1 48 . 1 1 9 9 TYR HA H 1 4.210 0.003 2 1 . . . . 114 Y HA . 16901 1 49 . 1 1 9 9 TYR HB2 H 1 3.028 0.000 1 2 . . . . 114 Y HB2 . 16901 1 50 . 1 1 9 9 TYR HB3 H 1 3.029 0.000 1 2 . . . . 114 Y HB3 . 16901 1 51 . 1 1 9 9 TYR HD1 H 1 6.951 0.001 2 3 . . . . 114 Y HD# . 16901 1 52 . 1 1 9 9 TYR HD2 H 1 6.951 0.001 2 3 . . . . 114 Y HD# . 16901 1 53 . 1 1 9 9 TYR HE1 H 1 6.773 0.002 7 3 . . . . 114 Y HE# . 16901 1 54 . 1 1 9 9 TYR HE2 H 1 6.773 0.002 7 3 . . . . 114 Y HE# . 16901 1 55 . 1 1 10 10 CYS H H 1 8.564 0.003 6 1 . . . . 115 C H . 16901 1 56 . 1 1 10 10 CYS HA H 1 4.407 0.000 0 1 . . . . 115 C HA . 16901 1 57 . 1 1 10 10 CYS HB2 H 1 3.212 0.003 3 2 . . . . 115 C HB2 . 16901 1 58 . 1 1 10 10 CYS HB3 H 1 2.827 0.004 2 2 . . . . 115 C HB3 . 16901 1 59 . 1 1 11 11 CYS H H 1 7.579 0.006 4 1 . . . . 116 C H . 16901 1 60 . 1 1 11 11 CYS HA H 1 4.389 0.000 1 1 . . . . 116 C HA . 16901 1 61 . 1 1 11 11 CYS HB2 H 1 3.505 0.001 2 2 . . . . 116 C HB2 . 16901 1 62 . 1 1 11 11 CYS HB3 H 1 2.760 0.000 2 2 . . . . 116 C HB3 . 16901 1 63 . 1 1 12 12 LEU H H 1 8.066 0.001 9 1 . . . . 117 L H . 16901 1 64 . 1 1 12 12 LEU HA H 1 4.127 0.000 2 1 . . . . 117 L HA . 16901 1 65 . 1 1 12 12 LEU HB2 H 1 1.642 0.003 4 2 . . . . 117 L HB2 . 16901 1 66 . 1 1 12 12 LEU HB3 H 1 1.444 0.000 2 2 . . . . 117 L HB3 . 16901 1 67 . 1 1 12 12 LEU HD11 H 1 0.794 0.000 1 2 . . . . 117 L HD11 . 16901 1 68 . 1 1 12 12 LEU HD12 H 1 0.794 0.000 1 2 . . . . 117 L HD11 . 16901 1 69 . 1 1 12 12 LEU HD13 H 1 0.794 0.000 1 2 . . . . 117 L HD11 . 16901 1 70 . 1 1 12 12 LEU HD21 H 1 0.795 0.000 1 2 . . . . 117 L HD21 . 16901 1 71 . 1 1 12 12 LEU HD22 H 1 0.795 0.000 1 2 . . . . 117 L HD21 . 16901 1 72 . 1 1 12 12 LEU HD23 H 1 0.795 0.000 1 2 . . . . 117 L HD21 . 16901 1 73 . 1 1 12 12 LEU HG H 1 1.640 0.000 1 1 . . . . 117 L HG . 16901 1 74 . 1 1 13 13 SER H H 1 8.118 0.001 9 1 . . . . 118 S H . 16901 1 75 . 1 1 13 13 SER HA H 1 4.468 0.002 2 1 . . . . 118 S HA . 16901 1 76 . 1 1 13 13 SER HB2 H 1 3.520 0.001 2 2 . . . . 118 S HB2 . 16901 1 77 . 1 1 13 13 SER HB3 H 1 3.114 0.000 1 2 . . . . 118 S HB3 . 16901 1 78 . 1 1 14 14 GLY H H 1 7.146 0.005 6 1 . . . . 119 G H . 16901 1 79 . 1 1 14 14 GLY HA2 H 1 4.215 0.001 2 2 . . . . 119 G HA2 . 16901 1 80 . 1 1 14 14 GLY HA3 H 1 3.898 0.003 2 2 . . . . 119 G HA3 . 16901 1 81 . 1 1 15 15 CYS H H 1 8.844 0.003 9 1 . . . . 120 C H . 16901 1 82 . 1 1 15 15 CYS HA H 1 5.178 0.001 5 1 . . . . 120 C HA . 16901 1 83 . 1 1 15 15 CYS HB2 H 1 3.693 0.000 1 2 . . . . 120 C HB2 . 16901 1 84 . 1 1 15 15 CYS HB3 H 1 2.571 0.000 1 2 . . . . 120 C HB3 . 16901 1 85 . 1 1 16 16 THR H H 1 9.666 0.002 6 1 . . . . 121 T H . 16901 1 86 . 1 1 16 16 THR HA H 1 4.858 0.002 3 1 . . . . 121 T HA . 16901 1 87 . 1 1 16 16 THR HB H 1 4.737 0.001 3 1 . . . . 121 T HB . 16901 1 88 . 1 1 16 16 THR HG21 H 1 1.125 0.002 6 1 . . . . 121 T HG21 . 16901 1 89 . 1 1 16 16 THR HG22 H 1 1.125 0.002 6 1 . . . . 121 T HG21 . 16901 1 90 . 1 1 16 16 THR HG23 H 1 1.125 0.002 6 1 . . . . 121 T HG21 . 16901 1 91 . 1 1 17 17 GLN H H 1 8.984 0.001 10 1 . . . . 122 Q H . 16901 1 92 . 1 1 17 17 GLN HA H 1 3.926 0.005 2 1 . . . . 122 Q HA . 16901 1 93 . 1 1 17 17 GLN HB2 H 1 2.132 0.001 2 2 . . . . 122 Q HB2 . 16901 1 94 . 1 1 17 17 GLN HB3 H 1 2.068 0.000 1 2 . . . . 122 Q HB3 . 16901 1 95 . 1 1 17 17 GLN HE21 H 1 7.435 0.001 4 2 . . . . 122 Q HE21 . 16901 1 96 . 1 1 17 17 GLN HE22 H 1 6.674 0.002 7 2 . . . . 122 Q HE22 . 16901 1 97 . 1 1 17 17 GLN HG2 H 1 2.397 0.002 3 2 . . . . 122 Q HG2 . 16901 1 98 . 1 1 17 17 GLN HG3 H 1 2.298 0.002 4 2 . . . . 122 Q HG3 . 16901 1 99 . 1 1 18 18 GLN H H 1 8.156 0.001 14 1 . . . . 123 Q H . 16901 1 100 . 1 1 18 18 GLN HA H 1 3.929 0.001 2 1 . . . . 123 Q HA . 16901 1 101 . 1 1 18 18 GLN HB2 H 1 2.049 0.001 2 2 . . . . 123 Q HB2 . 16901 1 102 . 1 1 18 18 GLN HB3 H 1 1.966 0.000 2 2 . . . . 123 Q HB3 . 16901 1 103 . 1 1 18 18 GLN HE21 H 1 7.498 0.000 3 2 . . . . 123 Q HE21 . 16901 1 104 . 1 1 18 18 GLN HE22 H 1 6.777 0.002 3 2 . . . . 123 Q HE22 . 16901 1 105 . 1 1 18 18 GLN HG2 H 1 2.418 0.003 4 2 . . . . 123 Q HG2 . 16901 1 106 . 1 1 18 18 GLN HG3 H 1 2.363 0.002 4 2 . . . . 123 Q HG3 . 16901 1 107 . 1 1 19 19 ASP H H 1 7.733 0.002 16 1 . . . . 124 D H . 16901 1 108 . 1 1 19 19 ASP HA H 1 4.328 0.000 2 1 . . . . 124 D HA . 16901 1 109 . 1 1 19 19 ASP HB2 H 1 3.186 0.003 4 2 . . . . 124 D HB2 . 16901 1 110 . 1 1 19 19 ASP HB3 H 1 2.784 0.004 3 2 . . . . 124 D HB3 . 16901 1 111 . 1 1 20 20 LEU H H 1 7.623 0.001 15 1 . . . . 125 L H . 16901 1 112 . 1 1 20 20 LEU HA H 1 3.950 0.001 4 1 . . . . 125 L HA . 16901 1 113 . 1 1 20 20 LEU HB2 H 1 2.008 0.002 2 2 . . . . 125 L HB2 . 16901 1 114 . 1 1 20 20 LEU HB3 H 1 1.216 0.005 3 2 . . . . 125 L HB3 . 16901 1 115 . 1 1 20 20 LEU HD11 H 1 0.769 0.000 2 2 . . . . 125 L HD11 . 16901 1 116 . 1 1 20 20 LEU HD12 H 1 0.769 0.000 2 2 . . . . 125 L HD11 . 16901 1 117 . 1 1 20 20 LEU HD13 H 1 0.769 0.000 2 2 . . . . 125 L HD11 . 16901 1 118 . 1 1 20 20 LEU HD21 H 1 0.708 0.002 5 2 . . . . 125 L HD21 . 16901 1 119 . 1 1 20 20 LEU HD22 H 1 0.708 0.002 5 2 . . . . 125 L HD21 . 16901 1 120 . 1 1 20 20 LEU HD23 H 1 0.708 0.002 5 2 . . . . 125 L HD21 . 16901 1 121 . 1 1 20 20 LEU HG H 1 1.836 0.000 1 1 . . . . 125 L HG . 16901 1 122 . 1 1 21 21 LEU H H 1 7.907 0.002 11 1 . . . . 126 L H . 16901 1 123 . 1 1 21 21 LEU HA H 1 4.187 0.002 3 1 . . . . 126 L HA . 16901 1 124 . 1 1 21 21 LEU HB2 H 1 1.728 0.003 2 2 . . . . 126 L HB2 . 16901 1 125 . 1 1 21 21 LEU HB3 H 1 1.526 0.003 2 2 . . . . 126 L HB3 . 16901 1 126 . 1 1 21 21 LEU HD11 H 1 0.846 0.000 1 2 . . . . 126 L HD11 . 16901 1 127 . 1 1 21 21 LEU HD12 H 1 0.846 0.000 1 2 . . . . 126 L HD11 . 16901 1 128 . 1 1 21 21 LEU HD13 H 1 0.846 0.000 1 2 . . . . 126 L HD11 . 16901 1 129 . 1 1 21 21 LEU HD21 H 1 0.847 0.000 1 2 . . . . 126 L HD21 . 16901 1 130 . 1 1 21 21 LEU HD22 H 1 0.847 0.000 1 2 . . . . 126 L HD21 . 16901 1 131 . 1 1 21 21 LEU HD23 H 1 0.847 0.000 1 2 . . . . 126 L HD21 . 16901 1 132 . 1 1 21 21 LEU HG H 1 1.631 0.000 1 1 . . . . 126 L HG . 16901 1 133 . 1 1 22 22 THR H H 1 7.436 0.001 10 1 . . . . 127 T H . 16901 1 134 . 1 1 22 22 THR HA H 1 4.114 0.001 2 1 . . . . 127 T HA . 16901 1 135 . 1 1 22 22 THR HB H 1 4.315 0.000 0 1 . . . . 127 T HB . 16901 1 136 . 1 1 22 22 THR HG21 H 1 1.369 0.002 2 1 . . . . 127 T HG21 . 16901 1 137 . 1 1 22 22 THR HG22 H 1 1.369 0.002 2 1 . . . . 127 T HG21 . 16901 1 138 . 1 1 22 22 THR HG23 H 1 1.369 0.002 2 1 . . . . 127 T HG21 . 16901 1 139 . 1 1 23 23 LEU H H 1 7.749 0.001 14 1 . . . . 128 L H . 16901 1 140 . 1 1 23 23 LEU HA H 1 4.369 0.002 3 1 . . . . 128 L HA . 16901 1 141 . 1 1 23 23 LEU HB2 H 1 2.105 0.001 3 2 . . . . 128 L HB2 . 16901 1 142 . 1 1 23 23 LEU HB3 H 1 1.614 0.001 3 2 . . . . 128 L HB3 . 16901 1 143 . 1 1 23 23 LEU HD11 H 1 1.030 0.003 3 2 . . . . 128 L HD11 . 16901 1 144 . 1 1 23 23 LEU HD12 H 1 1.030 0.003 3 2 . . . . 128 L HD11 . 16901 1 145 . 1 1 23 23 LEU HD13 H 1 1.030 0.003 3 2 . . . . 128 L HD11 . 16901 1 146 . 1 1 23 23 LEU HD21 H 1 0.848 0.004 3 2 . . . . 128 L HD21 . 16901 1 147 . 1 1 23 23 LEU HD22 H 1 0.848 0.004 3 2 . . . . 128 L HD21 . 16901 1 148 . 1 1 23 23 LEU HD23 H 1 0.848 0.004 3 2 . . . . 128 L HD21 . 16901 1 149 . 1 1 23 23 LEU HG H 1 1.902 0.002 4 1 . . . . 128 L HG . 16901 1 150 . 1 1 24 24 CYS H H 1 7.280 0.002 10 1 . . . . 129 C H . 16901 1 151 . 1 1 24 24 CYS HA H 1 4.708 0.000 1 1 . . . . 129 C HA . 16901 1 152 . 1 1 24 24 CYS HB2 H 1 2.982 0.000 1 2 . . . . 129 C HB2 . 16901 1 153 . 1 1 24 24 CYS HB3 H 1 2.782 0.000 1 2 . . . . 129 C HB3 . 16901 1 154 . 1 1 25 25 PRO HA H 1 4.355 0.003 2 1 . . . . 130 P HA . 16901 1 155 . 1 1 25 25 PRO HB2 H 1 1.989 0.000 0 2 . . . . 130 P HB2 . 16901 1 156 . 1 1 25 25 PRO HB3 H 1 1.836 0.000 1 2 . . . . 130 P HB3 . 16901 1 157 . 1 1 25 25 PRO HD2 H 1 3.505 0.000 0 2 . . . . 130 P HD2 . 16901 1 158 . 1 1 25 25 PRO HD3 H 1 3.340 0.000 1 2 . . . . 130 P HD3 . 16901 1 159 . 1 1 25 25 PRO HG2 H 1 1.643 0.000 1 2 . . . . 130 P HG2 . 16901 1 160 . 1 1 25 25 PRO HG3 H 1 1.643 0.000 1 2 . . . . 130 P HG3 . 16901 1 161 . 1 1 26 26 TYR H H 1 7.495 0.001 4 1 . . . . 131 Y H . 16901 1 162 . 1 1 26 26 TYR HA H 1 4.306 0.002 3 1 . . . . 131 Y HA . 16901 1 163 . 1 1 26 26 TYR HB2 H 1 2.988 0.002 3 2 . . . . 131 Y HB2 . 16901 1 164 . 1 1 26 26 TYR HB3 H 1 2.836 0.002 3 2 . . . . 131 Y HB3 . 16901 1 165 . 1 1 26 26 TYR HD1 H 1 6.992 0.002 2 3 . . . . 131 Y HD# . 16901 1 166 . 1 1 26 26 TYR HD2 H 1 6.992 0.002 2 3 . . . . 131 Y HD# . 16901 1 167 . 1 1 26 26 TYR HE1 H 1 6.712 0.000 1 3 . . . . 131 Y HE# . 16901 1 168 . 1 1 26 26 TYR HE2 H 1 6.712 0.000 1 3 . . . . 131 Y HE# . 16901 1 169 . 2 2 1 1 PRO HA H 1 4.429 0.000 1 1 . . . . 25 P HA . 16901 1 170 . 2 2 2 2 THR H H 1 8.560 0.000 1 1 . . . . 26 T H . 16901 1 171 . 2 2 2 2 THR HA H 1 4.615 0.000 0 1 . . . . 26 T HA . 16901 1 172 . 2 2 2 2 THR HB H 1 4.165 0.000 0 1 . . . . 26 T HB . 16901 1 173 . 2 2 2 2 THR HG21 H 1 1.240 0.000 0 1 . . . . 26 T HG21 . 16901 1 174 . 2 2 2 2 THR HG22 H 1 1.240 0.000 0 1 . . . . 26 T HG21 . 16901 1 175 . 2 2 2 2 THR HG23 H 1 1.240 0.000 0 1 . . . . 26 T HG21 . 16901 1 176 . 2 2 3 3 PRO HA H 1 4.379 0.000 1 1 . . . . 27 P HA . 16901 1 177 . 2 2 3 3 PRO HB2 H 1 2.272 0.000 0 2 . . . . 27 P HB2 . 16901 1 178 . 2 2 3 3 PRO HB3 H 1 1.871 0.000 0 2 . . . . 27 P HB3 . 16901 1 179 . 2 2 3 3 PRO HD2 H 1 3.811 0.000 0 2 . . . . 27 P HD2 . 16901 1 180 . 2 2 3 3 PRO HD3 H 1 3.703 0.000 1 2 . . . . 27 P HD3 . 16901 1 181 . 2 2 4 4 GLU H H 1 8.396 0.001 7 1 . . . . 28 E H . 16901 1 182 . 2 2 4 4 GLU HA H 1 4.251 0.000 2 1 . . . . 28 E HA . 16901 1 183 . 2 2 4 4 GLU HB2 H 1 2.014 0.002 2 2 . . . . 28 E HB2 . 16901 1 184 . 2 2 4 4 GLU HB3 H 1 1.915 0.003 2 2 . . . . 28 E HB3 . 16901 1 185 . 2 2 4 4 GLU HG2 H 1 2.291 0.001 2 2 . . . . 28 E HG2 . 16901 1 186 . 2 2 4 4 GLU HG3 H 1 2.261 0.000 2 2 . . . . 28 E HG3 . 16901 1 187 . 2 2 5 5 MET H H 1 8.308 0.001 9 1 . . . . 29 M H . 16901 1 188 . 2 2 5 5 MET HA H 1 4.388 0.003 2 1 . . . . 29 M HA . 16901 1 189 . 2 2 5 5 MET HB2 H 1 2.014 0.001 2 2 . . . . 29 M HB2 . 16901 1 190 . 2 2 5 5 MET HB3 H 1 1.982 0.002 2 2 . . . . 29 M HB3 . 16901 1 191 . 2 2 5 5 MET HG2 H 1 2.532 0.000 2 2 . . . . 29 M HG2 . 16901 1 192 . 2 2 5 5 MET HG3 H 1 2.480 0.001 2 2 . . . . 29 M HG3 . 16901 1 193 . 2 2 6 6 ARG H H 1 8.381 0.002 13 1 . . . . 30 R H . 16901 1 194 . 2 2 6 6 ARG HA H 1 3.991 0.002 3 1 . . . . 30 R HA . 16901 1 195 . 2 2 6 6 ARG HB2 H 1 1.542 0.000 2 2 . . . . 30 R HB2 . 16901 1 196 . 2 2 6 6 ARG HB3 H 1 1.462 0.000 2 2 . . . . 30 R HB3 . 16901 1 197 . 2 2 6 6 ARG HD2 H 1 3.075 0.003 2 2 . . . . 30 R HD2 . 16901 1 198 . 2 2 6 6 ARG HD3 H 1 3.032 0.003 2 2 . . . . 30 R HD3 . 16901 1 199 . 2 2 6 6 ARG HE H 1 7.083 0.002 7 1 . . . . 30 R HE . 16901 1 200 . 2 2 6 6 ARG HG2 H 1 1.352 0.000 2 2 . . . . 30 R HG2 . 16901 1 201 . 2 2 6 6 ARG HG3 H 1 1.255 0.002 2 2 . . . . 30 R HG3 . 16901 1 202 . 2 2 7 7 GLU H H 1 8.014 0.004 6 1 . . . . 31 E H . 16901 1 203 . 2 2 7 7 GLU HA H 1 4.491 0.001 3 1 . . . . 31 E HA . 16901 1 204 . 2 2 7 7 GLU HB2 H 1 1.872 0.003 2 2 . . . . 31 E HB2 . 16901 1 205 . 2 2 7 7 GLU HB3 H 1 1.816 0.000 2 2 . . . . 31 E HB3 . 16901 1 206 . 2 2 7 7 GLU HG2 H 1 2.181 0.000 1 2 . . . . 31 E HG2 . 16901 1 207 . 2 2 7 7 GLU HG3 H 1 2.094 0.000 1 2 . . . . 31 E HG3 . 16901 1 208 . 2 2 8 8 LYS H H 1 8.663 0.002 11 1 . . . . 32 K H . 16901 1 209 . 2 2 8 8 LYS HA H 1 4.557 0.002 3 1 . . . . 32 K HA . 16901 1 210 . 2 2 8 8 LYS HB2 H 1 1.911 0.001 2 2 . . . . 32 K HB2 . 16901 1 211 . 2 2 8 8 LYS HB3 H 1 1.708 0.000 1 2 . . . . 32 K HB3 . 16901 1 212 . 2 2 8 8 LYS HD2 H 1 1.579 0.000 1 2 . . . . 32 K HD2 . 16901 1 213 . 2 2 8 8 LYS HD3 H 1 1.568 0.000 1 2 . . . . 32 K HD3 . 16901 1 214 . 2 2 8 8 LYS HE2 H 1 2.830 0.000 0 2 . . . . 32 K HE2 . 16901 1 215 . 2 2 8 8 LYS HE3 H 1 2.833 0.000 0 2 . . . . 32 K HE3 . 16901 1 216 . 2 2 8 8 LYS HG2 H 1 1.408 0.000 1 2 . . . . 32 K HG2 . 16901 1 217 . 2 2 8 8 LYS HG3 H 1 1.003 0.000 1 2 . . . . 32 K HG3 . 16901 1 218 . 2 2 9 9 LEU H H 1 7.889 0.004 9 1 . . . . 33 L H . 16901 1 219 . 2 2 9 9 LEU HA H 1 4.468 0.002 4 1 . . . . 33 L HA . 16901 1 220 . 2 2 9 9 LEU HB2 H 1 1.804 0.001 2 2 . . . . 33 L HB2 . 16901 1 221 . 2 2 9 9 LEU HB3 H 1 0.904 0.003 7 2 . . . . 33 L HB3 . 16901 1 222 . 2 2 9 9 LEU HD11 H 1 0.902 0.000 3 2 . . . . 33 L HD11 . 16901 1 223 . 2 2 9 9 LEU HD12 H 1 0.902 0.000 3 2 . . . . 33 L HD11 . 16901 1 224 . 2 2 9 9 LEU HD13 H 1 0.902 0.000 3 2 . . . . 33 L HD11 . 16901 1 225 . 2 2 9 9 LEU HD21 H 1 0.648 0.001 6 2 . . . . 33 L HD21 . 16901 1 226 . 2 2 9 9 LEU HD22 H 1 0.648 0.001 6 2 . . . . 33 L HD21 . 16901 1 227 . 2 2 9 9 LEU HD23 H 1 0.648 0.001 6 2 . . . . 33 L HD21 . 16901 1 228 . 2 2 9 9 LEU HG H 1 1.559 0.002 2 1 . . . . 33 L HG . 16901 1 229 . 2 2 10 10 CYS H H 1 8.522 0.001 10 1 . . . . 34 C H . 16901 1 230 . 2 2 10 10 CYS HA H 1 4.922 0.002 2 1 . . . . 34 C HA . 16901 1 231 . 2 2 10 10 CYS HB2 H 1 3.222 0.005 3 2 . . . . 34 C HB2 . 16901 1 232 . 2 2 10 10 CYS HB3 H 1 2.961 0.001 3 2 . . . . 34 C HB3 . 16901 1 233 . 2 2 11 11 GLY H H 1 9.106 0.001 5 1 . . . . 35 G H . 16901 1 234 . 2 2 11 11 GLY HA2 H 1 3.953 0.002 2 2 . . . . 35 G HA2 . 16901 1 235 . 2 2 11 11 GLY HA3 H 1 3.744 0.004 2 2 . . . . 35 G HA3 . 16901 1 236 . 2 2 12 12 HIS H H 1 7.891 0.003 2 1 . . . . 36 H H . 16901 1 237 . 2 2 12 12 HIS HA H 1 4.319 0.002 4 1 . . . . 36 H HA . 16901 1 238 . 2 2 12 12 HIS HB2 H 1 3.076 0.000 1 2 . . . . 36 H HB2 . 16901 1 239 . 2 2 12 12 HIS HB3 H 1 3.076 0.000 1 2 . . . . 36 H HB3 . 16901 1 240 . 2 2 12 12 HIS HD2 H 1 6.965 0.007 6 1 . . . . 36 H HD2 . 16901 1 241 . 2 2 12 12 HIS HE1 H 1 8.074 0.000 1 1 . . . . 36 H HE1 . 16901 1 242 . 2 2 13 13 HIS H H 1 7.954 0.001 5 1 . . . . 37 H H . 16901 1 243 . 2 2 13 13 HIS HA H 1 4.257 0.002 4 1 . . . . 37 H HA . 16901 1 244 . 2 2 13 13 HIS HB2 H 1 3.449 0.001 4 2 . . . . 37 H HB2 . 16901 1 245 . 2 2 13 13 HIS HB3 H 1 3.204 0.003 2 2 . . . . 37 H HB3 . 16901 1 246 . 2 2 13 13 HIS HD2 H 1 7.220 0.002 12 1 . . . . 37 H HD2 . 16901 1 247 . 2 2 13 13 HIS HE1 H 1 8.258 0.001 2 1 . . . . 37 H HE1 . 16901 1 248 . 2 2 14 14 PHE H H 1 7.076 0.002 8 1 . . . . 38 F H . 16901 1 249 . 2 2 14 14 PHE HA H 1 4.049 0.002 5 1 . . . . 38 F HA . 16901 1 250 . 2 2 14 14 PHE HB2 H 1 3.077 0.006 3 2 . . . . 38 F HB2 . 16901 1 251 . 2 2 14 14 PHE HB3 H 1 2.918 0.003 3 2 . . . . 38 F HB3 . 16901 1 252 . 2 2 14 14 PHE HD1 H 1 6.973 0.001 2 3 . . . . 38 F HD# . 16901 1 253 . 2 2 14 14 PHE HD2 H 1 6.973 0.001 2 3 . . . . 38 F HD# . 16901 1 254 . 2 2 14 14 PHE HE1 H 1 7.137 0.000 1 3 . . . . 38 F HE# . 16901 1 255 . 2 2 14 14 PHE HE2 H 1 7.137 0.000 1 3 . . . . 38 F HE# . 16901 1 256 . 2 2 15 15 VAL H H 1 7.133 0.004 7 1 . . . . 39 V H . 16901 1 257 . 2 2 15 15 VAL HA H 1 3.114 0.003 4 1 . . . . 39 V HA . 16901 1 258 . 2 2 15 15 VAL HB H 1 1.989 0.005 3 1 . . . . 39 V HB . 16901 1 259 . 2 2 15 15 VAL HG11 H 1 1.034 0.002 6 2 . . . . 39 V HG11 . 16901 1 260 . 2 2 15 15 VAL HG12 H 1 1.034 0.002 6 2 . . . . 39 V HG11 . 16901 1 261 . 2 2 15 15 VAL HG13 H 1 1.034 0.002 6 2 . . . . 39 V HG11 . 16901 1 262 . 2 2 15 15 VAL HG21 H 1 0.808 0.001 5 2 . . . . 39 V HG21 . 16901 1 263 . 2 2 15 15 VAL HG22 H 1 0.808 0.001 5 2 . . . . 39 V HG21 . 16901 1 264 . 2 2 15 15 VAL HG23 H 1 0.808 0.001 5 2 . . . . 39 V HG21 . 16901 1 265 . 2 2 16 16 ARG H H 1 7.871 0.001 11 1 . . . . 40 R H . 16901 1 266 . 2 2 16 16 ARG HA H 1 3.751 0.002 6 1 . . . . 40 R HA . 16901 1 267 . 2 2 16 16 ARG HB2 H 1 1.729 0.002 4 2 . . . . 40 R HB2 . 16901 1 268 . 2 2 16 16 ARG HB3 H 1 1.734 0.000 1 2 . . . . 40 R HB3 . 16901 1 269 . 2 2 16 16 ARG HD2 H 1 3.066 0.000 1 2 . . . . 40 R HD2 . 16901 1 270 . 2 2 16 16 ARG HD3 H 1 3.045 0.000 1 2 . . . . 40 R HD3 . 16901 1 271 . 2 2 16 16 ARG HE H 1 6.952 0.000 1 1 . . . . 40 R HE . 16901 1 272 . 2 2 16 16 ARG HG2 H 1 1.634 0.001 2 2 . . . . 40 R HG2 . 16901 1 273 . 2 2 16 16 ARG HG3 H 1 1.466 0.000 3 2 . . . . 40 R HG3 . 16901 1 274 . 2 2 17 17 ALA H H 1 7.411 0.002 11 1 . . . . 41 A H . 16901 1 275 . 2 2 17 17 ALA HA H 1 3.973 0.003 3 1 . . . . 41 A HA . 16901 1 276 . 2 2 17 17 ALA HB1 H 1 1.348 0.004 4 1 . . . . 41 A HB1 . 16901 1 277 . 2 2 17 17 ALA HB2 H 1 1.348 0.004 4 1 . . . . 41 A HB1 . 16901 1 278 . 2 2 17 17 ALA HB3 H 1 1.348 0.004 4 1 . . . . 41 A HB1 . 16901 1 279 . 2 2 18 18 LEU H H 1 7.890 0.002 10 1 . . . . 42 L H . 16901 1 280 . 2 2 18 18 LEU HA H 1 3.716 0.003 4 1 . . . . 42 L HA . 16901 1 281 . 2 2 18 18 LEU HB2 H 1 1.379 0.003 3 2 . . . . 42 L HB2 . 16901 1 282 . 2 2 18 18 LEU HB3 H 1 0.939 0.000 2 2 . . . . 42 L HB3 . 16901 1 283 . 2 2 18 18 LEU HD11 H 1 0.644 0.005 4 2 . . . . 42 L HD11 . 16901 1 284 . 2 2 18 18 LEU HD12 H 1 0.644 0.005 4 2 . . . . 42 L HD11 . 16901 1 285 . 2 2 18 18 LEU HD13 H 1 0.644 0.005 4 2 . . . . 42 L HD11 . 16901 1 286 . 2 2 18 18 LEU HD21 H 1 0.642 0.005 6 2 . . . . 42 L HD21 . 16901 1 287 . 2 2 18 18 LEU HD22 H 1 0.642 0.005 6 2 . . . . 42 L HD21 . 16901 1 288 . 2 2 18 18 LEU HD23 H 1 0.642 0.005 6 2 . . . . 42 L HD21 . 16901 1 289 . 2 2 18 18 LEU HG H 1 1.209 0.000 2 1 . . . . 42 L HG . 16901 1 290 . 2 2 19 19 VAL H H 1 8.032 0.001 12 1 . . . . 43 V H . 16901 1 291 . 2 2 19 19 VAL HA H 1 3.307 0.002 5 1 . . . . 43 V HA . 16901 1 292 . 2 2 19 19 VAL HB H 1 1.968 0.004 2 1 . . . . 43 V HB . 16901 1 293 . 2 2 19 19 VAL HG11 H 1 0.835 0.003 9 2 . . . . 43 V HG11 . 16901 1 294 . 2 2 19 19 VAL HG12 H 1 0.835 0.003 9 2 . . . . 43 V HG11 . 16901 1 295 . 2 2 19 19 VAL HG13 H 1 0.835 0.003 9 2 . . . . 43 V HG11 . 16901 1 296 . 2 2 19 19 VAL HG21 H 1 0.722 0.001 10 2 . . . . 43 V HG21 . 16901 1 297 . 2 2 19 19 VAL HG22 H 1 0.722 0.001 10 2 . . . . 43 V HG21 . 16901 1 298 . 2 2 19 19 VAL HG23 H 1 0.722 0.001 10 2 . . . . 43 V HG21 . 16901 1 299 . 2 2 20 20 ARG H H 1 7.487 0.002 17 1 . . . . 44 R H . 16901 1 300 . 2 2 20 20 ARG HA H 1 3.936 0.002 2 1 . . . . 44 R HA . 16901 1 301 . 2 2 20 20 ARG HB2 H 1 1.926 0.005 3 2 . . . . 44 R HB2 . 16901 1 302 . 2 2 20 20 ARG HB3 H 1 1.821 0.000 3 2 . . . . 44 R HB3 . 16901 1 303 . 2 2 20 20 ARG HD2 H 1 3.191 0.001 2 2 . . . . 44 R HD2 . 16901 1 304 . 2 2 20 20 ARG HD3 H 1 3.094 0.002 2 2 . . . . 44 R HD3 . 16901 1 305 . 2 2 20 20 ARG HE H 1 7.217 0.002 6 1 . . . . 44 R HE . 16901 1 306 . 2 2 20 20 ARG HG2 H 1 1.624 0.001 2 2 . . . . 44 R HG2 . 16901 1 307 . 2 2 20 20 ARG HG3 H 1 1.479 0.001 2 2 . . . . 44 R HG3 . 16901 1 308 . 2 2 21 21 VAL H H 1 8.053 0.001 12 1 . . . . 45 V H . 16901 1 309 . 2 2 21 21 VAL HA H 1 3.849 0.001 2 1 . . . . 45 V HA . 16901 1 310 . 2 2 21 21 VAL HB H 1 2.004 0.001 2 1 . . . . 45 V HB . 16901 1 311 . 2 2 21 21 VAL HG11 H 1 1.032 0.002 2 2 . . . . 45 V HG11 . 16901 1 312 . 2 2 21 21 VAL HG12 H 1 1.032 0.002 2 2 . . . . 45 V HG11 . 16901 1 313 . 2 2 21 21 VAL HG13 H 1 1.032 0.002 2 2 . . . . 45 V HG11 . 16901 1 314 . 2 2 21 21 VAL HG21 H 1 0.895 0.001 2 2 . . . . 45 V HG21 . 16901 1 315 . 2 2 21 21 VAL HG22 H 1 0.895 0.001 2 2 . . . . 45 V HG21 . 16901 1 316 . 2 2 21 21 VAL HG23 H 1 0.895 0.001 2 2 . . . . 45 V HG21 . 16901 1 317 . 2 2 22 22 CYS H H 1 8.458 0.002 16 1 . . . . 46 C H . 16901 1 318 . 2 2 22 22 CYS HA H 1 4.699 0.001 2 1 . . . . 46 C HA . 16901 1 319 . 2 2 22 22 CYS HB2 H 1 3.054 0.002 2 2 . . . . 46 C HB2 . 16901 1 320 . 2 2 22 22 CYS HB3 H 1 2.703 0.003 2 2 . . . . 46 C HB3 . 16901 1 321 . 2 2 23 23 GLY H H 1 7.825 0.000 3 1 . . . . 47 G H . 16901 1 322 . 2 2 23 23 GLY HA2 H 1 3.934 0.004 6 2 . . . . 47 G HA2 . 16901 1 323 . 2 2 23 23 GLY HA3 H 1 3.858 0.004 3 2 . . . . 47 G HA3 . 16901 1 324 . 2 2 24 24 GLY H H 1 7.834 0.002 4 1 . . . . 48 G H . 16901 1 325 . 2 2 24 24 GLY HA2 H 1 4.072 0.000 1 2 . . . . 48 G HA2 . 16901 1 326 . 2 2 24 24 GLY HA3 H 1 3.970 0.000 1 2 . . . . 48 G HA3 . 16901 1 327 . 2 2 25 25 PRO HA H 1 4.266 0.003 4 1 . . . . 49 P HA . 16901 1 328 . 2 2 25 25 PRO HB2 H 1 2.053 0.000 1 2 . . . . 49 P HB2 . 16901 1 329 . 2 2 25 25 PRO HB3 H 1 1.644 0.000 1 2 . . . . 49 P HB3 . 16901 1 330 . 2 2 25 25 PRO HD2 H 1 3.548 0.001 2 2 . . . . 49 P HD2 . 16901 1 331 . 2 2 25 25 PRO HD3 H 1 3.478 0.001 2 2 . . . . 49 P HD3 . 16901 1 332 . 2 2 25 25 PRO HG2 H 1 1.872 0.000 0 2 . . . . 49 P HG2 . 16901 1 333 . 2 2 25 25 PRO HG3 H 1 1.841 0.000 1 2 . . . . 49 P HG3 . 16901 1 334 . 2 2 26 26 ARG H H 1 8.170 0.001 10 1 . . . . 50 R H . 16901 1 335 . 2 2 26 26 ARG HA H 1 4.150 0.000 3 1 . . . . 50 R HA . 16901 1 336 . 2 2 26 26 ARG HB2 H 1 1.627 0.002 5 2 . . . . 50 R HB2 . 16901 1 337 . 2 2 26 26 ARG HB3 H 1 1.555 0.002 4 2 . . . . 50 R HB3 . 16901 1 338 . 2 2 26 26 ARG HD2 H 1 2.994 0.000 1 2 . . . . 50 R HD2 . 16901 1 339 . 2 2 26 26 ARG HD3 H 1 2.994 0.000 1 2 . . . . 50 R HD3 . 16901 1 340 . 2 2 26 26 ARG HE H 1 7.062 0.002 4 1 . . . . 50 R HE . 16901 1 341 . 2 2 26 26 ARG HG2 H 1 1.363 0.000 1 2 . . . . 50 R HG2 . 16901 1 342 . 2 2 26 26 ARG HG3 H 1 1.363 0.000 1 2 . . . . 50 R HG3 . 16901 1 343 . 2 2 27 27 TRP H H 1 7.718 0.003 12 1 . . . . 51 W H . 16901 1 344 . 2 2 27 27 TRP HA H 1 4.593 0.001 5 1 . . . . 51 W HA . 16901 1 345 . 2 2 27 27 TRP HB2 H 1 3.244 0.002 4 2 . . . . 51 W HB2 . 16901 1 346 . 2 2 27 27 TRP HB3 H 1 3.129 0.004 4 2 . . . . 51 W HB3 . 16901 1 347 . 2 2 27 27 TRP HD1 H 1 7.166 0.002 20 1 . . . . 51 W HD1 . 16901 1 348 . 2 2 27 27 TRP HE1 H 1 10.061 0.001 7 1 . . . . 51 W HE1 . 16901 1 349 . 2 2 27 27 TRP HE3 H 1 7.466 0.001 11 1 . . . . 51 W HE3 . 16901 1 350 . 2 2 27 27 TRP HH2 H 1 7.033 0.001 12 1 . . . . 51 W HH2 . 16901 1 351 . 2 2 27 27 TRP HZ2 H 1 7.325 0.002 13 1 . . . . 51 W HZ2 . 16901 1 352 . 2 2 27 27 TRP HZ3 H 1 6.961 0.005 2 1 . . . . 51 W HZ3 . 16901 1 353 . 2 2 28 28 SER H H 1 7.894 0.002 6 1 . . . . 52 S H . 16901 1 354 . 2 2 28 28 SER HA H 1 4.345 0.003 3 1 . . . . 52 S HA . 16901 1 355 . 2 2 28 28 SER HB2 H 1 3.750 0.001 2 2 . . . . 52 S HB2 . 16901 1 356 . 2 2 28 28 SER HB3 H 1 3.591 0.001 2 2 . . . . 52 S HB3 . 16901 1 357 . 2 2 29 29 THR H H 1 7.938 0.001 7 1 . . . . 53 T H . 16901 1 358 . 2 2 29 29 THR HA H 1 4.277 0.000 1 1 . . . . 53 T HA . 16901 1 359 . 2 2 29 29 THR HB H 1 4.229 0.003 2 1 . . . . 53 T HB . 16901 1 360 . 2 2 29 29 THR HG21 H 1 1.125 0.001 3 1 . . . . 53 T HG21 . 16901 1 361 . 2 2 29 29 THR HG22 H 1 1.125 0.001 3 1 . . . . 53 T HG21 . 16901 1 362 . 2 2 29 29 THR HG23 H 1 1.125 0.001 3 1 . . . . 53 T HG21 . 16901 1 363 . 2 2 30 30 GLU H H 1 8.115 0.001 9 1 . . . . 54 E H . 16901 1 364 . 2 2 30 30 GLU HA H 1 4.265 0.000 1 1 . . . . 54 E HA . 16901 1 365 . 2 2 30 30 GLU HB2 H 1 2.032 0.001 2 2 . . . . 54 E HB2 . 16901 1 366 . 2 2 30 30 GLU HB3 H 1 1.848 0.003 2 2 . . . . 54 E HB3 . 16901 1 367 . 2 2 30 30 GLU HG2 H 1 2.230 0.001 2 2 . . . . 54 E HG2 . 16901 1 368 . 2 2 31 31 ALA H H 1 7.833 0.001 7 1 . . . . 55 A H . 16901 1 369 . 2 2 31 31 ALA HA H 1 4.050 0.000 1 1 . . . . 55 A HA . 16901 1 370 . 2 2 31 31 ALA HB1 H 1 1.265 0.000 1 1 . . . . 55 A HB1 . 16901 1 371 . 2 2 31 31 ALA HB2 H 1 1.265 0.000 1 1 . . . . 55 A HB1 . 16901 1 372 . 2 2 31 31 ALA HB3 H 1 1.265 0.000 1 1 . . . . 55 A HB1 . 16901 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_1H-1H_D2O_noesy_308K _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 1H-1H_D2O_noesy_308K _Assigned_chem_shift_list.Entry_ID 16901 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 9 _Assigned_chem_shift_list.Sample_condition_list_label $1.2_mM_RLF_100%_D2O-308K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 8 '2D 1H-1H NOESY' . . . 16901 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.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 ALA HA H 1 4.004 0.000 1 1 . . . . 106 A HA . 16901 2 2 . 1 1 1 1 ALA HB1 H 1 1.461 0.000 1 1 . . . . 106 A HB1 . 16901 2 3 . 1 1 1 1 ALA HB2 H 1 1.461 0.000 1 1 . . . . 106 A HB1 . 16901 2 4 . 1 1 1 1 ALA HB3 H 1 1.461 0.000 1 1 . . . . 106 A HB1 . 16901 2 5 . 1 1 2 2 ALA H H 1 8.436 0.000 0 1 . . . . 107 A H . 16901 2 6 . 1 1 2 2 ALA HA H 1 4.217 0.000 1 1 . . . . 107 A HA . 16901 2 7 . 1 1 2 2 ALA HB1 H 1 1.297 0.000 1 1 . . . . 107 A HB1 . 16901 2 8 . 1 1 2 2 ALA HB2 H 1 1.297 0.000 1 1 . . . . 107 A HB1 . 16901 2 9 . 1 1 2 2 ALA HB3 H 1 1.297 0.000 1 1 . . . . 107 A HB1 . 16901 2 10 . 1 1 3 3 ALA H H 1 8.245 0.000 0 1 . . . . 108 A H . 16901 2 11 . 1 1 3 3 ALA HA H 1 4.257 0.000 1 1 . . . . 108 A HA . 16901 2 12 . 1 1 3 3 ALA HB1 H 1 1.277 0.000 1 1 . . . . 108 A HB1 . 16901 2 13 . 1 1 3 3 ALA HB2 H 1 1.277 0.000 1 1 . . . . 108 A HB1 . 16901 2 14 . 1 1 3 3 ALA HB3 H 1 1.277 0.000 1 1 . . . . 108 A HB1 . 16901 2 15 . 1 1 4 4 THR H H 1 7.952 0.000 0 1 . . . . 109 T H . 16901 2 16 . 1 1 4 4 THR HA H 1 4.225 0.002 2 1 . . . . 109 T HA . 16901 2 17 . 1 1 4 4 THR HB H 1 4.109 0.003 3 1 . . . . 109 T HB . 16901 2 18 . 1 1 4 4 THR HG21 H 1 1.138 0.001 3 1 . . . . 109 T HG21 . 16901 2 19 . 1 1 4 4 THR HG22 H 1 1.138 0.001 3 1 . . . . 109 T HG21 . 16901 2 20 . 1 1 4 4 THR HG23 H 1 1.138 0.001 3 1 . . . . 109 T HG21 . 16901 2 21 . 1 1 5 5 ASN H H 1 8.331 0.000 0 1 . . . . 110 N H . 16901 2 22 . 1 1 5 5 ASN HA H 1 4.908 0.001 10 1 . . . . 110 N HA . 16901 2 23 . 1 1 5 5 ASN HB2 H 1 2.878 0.002 5 2 . . . . 110 N HB2 . 16901 2 24 . 1 1 5 5 ASN HB3 H 1 2.752 0.002 5 2 . . . . 110 N HB3 . 16901 2 25 . 1 1 5 5 ASN HD21 H 1 6.874 0.000 0 2 . . . . 110 N HD21 . 16901 2 26 . 1 1 5 5 ASN HD22 H 1 7.630 0.000 0 2 . . . . 110 N HD22 . 16901 2 27 . 1 1 6 6 PRO HA H 1 4.097 0.002 5 1 . . . . 111 P HA . 16901 2 28 . 1 1 6 6 PRO HB2 H 1 2.297 0.001 5 2 . . . . 111 P HB2 . 16901 2 29 . 1 1 6 6 PRO HB3 H 1 1.853 0.000 3 2 . . . . 111 P HB3 . 16901 2 30 . 1 1 6 6 PRO HD2 H 1 3.791 0.000 1 2 . . . . 111 P HD2 . 16901 2 31 . 1 1 6 6 PRO HD3 H 1 3.791 0.000 1 2 . . . . 111 P HD3 . 16901 2 32 . 1 1 6 6 PRO HG2 H 1 1.980 0.000 1 2 . . . . 111 P HG2 . 16901 2 33 . 1 1 6 6 PRO HG3 H 1 1.979 0.000 1 2 . . . . 111 P HG3 . 16901 2 34 . 1 1 7 7 ALA H H 1 7.813 0.000 0 1 . . . . 112 A H . 16901 2 35 . 1 1 7 7 ALA HB1 H 1 1.041 0.000 1 1 . . . . 112 A HB1 . 16901 2 36 . 1 1 7 7 ALA HB2 H 1 1.041 0.000 1 1 . . . . 112 A HB1 . 16901 2 37 . 1 1 7 7 ALA HB3 H 1 1.041 0.000 1 1 . . . . 112 A HB1 . 16901 2 38 . 1 1 8 8 ARG H H 1 7.451 0.000 0 1 . . . . 113 R H . 16901 2 39 . 1 1 8 8 ARG HA H 1 3.868 0.002 6 1 . . . . 113 R HA . 16901 2 40 . 1 1 8 8 ARG HB2 H 1 1.675 0.001 3 2 . . . . 113 R HB2 . 16901 2 41 . 1 1 8 8 ARG HB3 H 1 1.483 0.000 1 2 . . . . 113 R HB3 . 16901 2 42 . 1 1 8 8 ARG HD2 H 1 3.091 0.000 1 2 . . . . 113 R HD2 . 16901 2 43 . 1 1 8 8 ARG HE H 1 6.874 0.000 0 1 . . . . 113 R HE . 16901 2 44 . 1 1 8 8 ARG HG2 H 1 1.423 0.000 1 2 . . . . 113 R HG2 . 16901 2 45 . 1 1 8 8 ARG HG3 H 1 1.420 0.000 1 2 . . . . 113 R HG3 . 16901 2 46 . 1 1 9 9 TYR H H 1 8.001 0.000 0 1 . . . . 114 Y H . 16901 2 47 . 1 1 9 9 TYR HA H 1 4.226 0.001 3 1 . . . . 114 Y HA . 16901 2 48 . 1 1 9 9 TYR HB2 H 1 3.030 0.000 1 2 . . . . 114 Y HB2 . 16901 2 49 . 1 1 9 9 TYR HB3 H 1 3.030 0.000 1 2 . . . . 114 Y HB3 . 16901 2 50 . 1 1 9 9 TYR HD1 H 1 6.954 0.000 1 3 . . . . 114 Y HD# . 16901 2 51 . 1 1 9 9 TYR HD2 H 1 6.954 0.000 1 3 . . . . 114 Y HD# . 16901 2 52 . 1 1 9 9 TYR HE1 H 1 6.781 0.000 1 3 . . . . 114 Y HE# . 16901 2 53 . 1 1 9 9 TYR HE2 H 1 6.781 0.000 1 3 . . . . 114 Y HE# . 16901 2 54 . 1 1 10 10 CYS H H 1 8.655 0.000 0 1 . . . . 115 C H . 16901 2 55 . 1 1 10 10 CYS HA H 1 4.407 0.000 0 1 . . . . 115 C HA . 16901 2 56 . 1 1 10 10 CYS HB2 H 1 3.224 0.002 5 2 . . . . 115 C HB2 . 16901 2 57 . 1 1 10 10 CYS HB3 H 1 2.832 0.002 5 2 . . . . 115 C HB3 . 16901 2 58 . 1 1 11 11 CYS H H 1 7.488 0.000 0 1 . . . . 116 C H . 16901 2 59 . 1 1 11 11 CYS HA H 1 4.397 0.000 1 1 . . . . 116 C HA . 16901 2 60 . 1 1 11 11 CYS HB2 H 1 3.506 0.003 4 2 . . . . 116 C HB2 . 16901 2 61 . 1 1 11 11 CYS HB3 H 1 2.768 0.003 5 2 . . . . 116 C HB3 . 16901 2 62 . 1 1 12 12 LEU H H 1 8.051 0.000 0 1 . . . . 117 L H . 16901 2 63 . 1 1 12 12 LEU HA H 1 4.125 0.002 6 1 . . . . 117 L HA . 16901 2 64 . 1 1 12 12 LEU HB2 H 1 1.643 0.005 3 2 . . . . 117 L HB2 . 16901 2 65 . 1 1 12 12 LEU HB3 H 1 1.459 0.004 2 2 . . . . 117 L HB3 . 16901 2 66 . 1 1 12 12 LEU HD11 H 1 0.804 0.000 2 2 . . . . 117 L HD11 . 16901 2 67 . 1 1 12 12 LEU HD12 H 1 0.804 0.000 2 2 . . . . 117 L HD11 . 16901 2 68 . 1 1 12 12 LEU HD13 H 1 0.804 0.000 2 2 . . . . 117 L HD11 . 16901 2 69 . 1 1 12 12 LEU HD21 H 1 0.788 0.000 1 2 . . . . 117 L HD21 . 16901 2 70 . 1 1 12 12 LEU HD22 H 1 0.788 0.000 1 2 . . . . 117 L HD21 . 16901 2 71 . 1 1 12 12 LEU HD23 H 1 0.788 0.000 1 2 . . . . 117 L HD21 . 16901 2 72 . 1 1 12 12 LEU HG H 1 1.643 0.002 3 1 . . . . 117 L HG . 16901 2 73 . 1 1 13 13 SER H H 1 8.110 0.000 0 1 . . . . 118 S H . 16901 2 74 . 1 1 13 13 SER HA H 1 4.476 0.001 3 1 . . . . 118 S HA . 16901 2 75 . 1 1 13 13 SER HB2 H 1 3.526 0.000 2 2 . . . . 118 S HB2 . 16901 2 76 . 1 1 13 13 SER HB3 H 1 3.150 0.000 2 2 . . . . 118 S HB3 . 16901 2 77 . 1 1 14 14 GLY H H 1 7.117 0.000 0 1 . . . . 119 G H . 16901 2 78 . 1 1 14 14 GLY HA2 H 1 4.230 0.002 5 2 . . . . 119 G HA2 . 16901 2 79 . 1 1 14 14 GLY HA3 H 1 3.909 0.002 4 2 . . . . 119 G HA3 . 16901 2 80 . 1 1 15 15 CYS H H 1 8.793 0.000 0 1 . . . . 120 C H . 16901 2 81 . 1 1 15 15 CYS HA H 1 5.185 0.001 19 1 . . . . 120 C HA . 16901 2 82 . 1 1 15 15 CYS HB2 H 1 3.712 0.001 3 2 . . . . 120 C HB2 . 16901 2 83 . 1 1 15 15 CYS HB3 H 1 2.584 0.000 1 2 . . . . 120 C HB3 . 16901 2 84 . 1 1 16 16 THR H H 1 9.692 0.000 0 1 . . . . 121 T H . 16901 2 85 . 1 1 16 16 THR HA H 1 4.869 0.001 12 1 . . . . 121 T HA . 16901 2 86 . 1 1 16 16 THR HB H 1 4.731 0.003 9 1 . . . . 121 T HB . 16901 2 87 . 1 1 16 16 THR HG21 H 1 1.127 0.002 15 1 . . . . 121 T HG21 . 16901 2 88 . 1 1 16 16 THR HG22 H 1 1.127 0.002 15 1 . . . . 121 T HG21 . 16901 2 89 . 1 1 16 16 THR HG23 H 1 1.127 0.002 15 1 . . . . 121 T HG21 . 16901 2 90 . 1 1 17 17 GLN H H 1 8.990 0.000 0 1 . . . . 122 Q H . 16901 2 91 . 1 1 17 17 GLN HA H 1 3.920 0.002 8 1 . . . . 122 Q HA . 16901 2 92 . 1 1 17 17 GLN HB2 H 1 2.133 0.005 3 2 . . . . 122 Q HB2 . 16901 2 93 . 1 1 17 17 GLN HB3 H 1 2.079 0.000 0 2 . . . . 122 Q HB3 . 16901 2 94 . 1 1 17 17 GLN HE21 H 1 7.420 0.000 0 2 . . . . 122 Q HE21 . 16901 2 95 . 1 1 17 17 GLN HE22 H 1 6.675 0.000 0 2 . . . . 122 Q HE22 . 16901 2 96 . 1 1 17 17 GLN HG2 H 1 2.396 0.001 4 2 . . . . 122 Q HG2 . 16901 2 97 . 1 1 17 17 GLN HG3 H 1 2.297 0.000 3 2 . . . . 122 Q HG3 . 16901 2 98 . 1 1 18 18 GLN H H 1 8.151 0.000 0 1 . . . . 123 Q H . 16901 2 99 . 1 1 18 18 GLN HA H 1 3.929 0.002 7 1 . . . . 123 Q HA . 16901 2 100 . 1 1 18 18 GLN HB2 H 1 2.053 0.001 2 2 . . . . 123 Q HB2 . 16901 2 101 . 1 1 18 18 GLN HB3 H 1 1.966 0.005 3 2 . . . . 123 Q HB3 . 16901 2 102 . 1 1 18 18 GLN HE21 H 1 7.500 0.000 0 2 . . . . 123 Q HE21 . 16901 2 103 . 1 1 18 18 GLN HE22 H 1 6.789 0.000 0 2 . . . . 123 Q HE22 . 16901 2 104 . 1 1 18 18 GLN HG2 H 1 2.411 0.001 2 2 . . . . 123 Q HG2 . 16901 2 105 . 1 1 18 18 GLN HG3 H 1 2.364 0.002 2 2 . . . . 123 Q HG3 . 16901 2 106 . 1 1 19 19 ASP H H 1 7.740 0.000 0 1 . . . . 124 D H . 16901 2 107 . 1 1 19 19 ASP HA H 1 4.333 0.001 3 1 . . . . 124 D HA . 16901 2 108 . 1 1 19 19 ASP HB2 H 1 3.195 0.001 2 2 . . . . 124 D HB2 . 16901 2 109 . 1 1 19 19 ASP HB3 H 1 2.785 0.004 3 2 . . . . 124 D HB3 . 16901 2 110 . 1 1 20 20 LEU H H 1 7.668 0.000 0 1 . . . . 125 L H . 16901 2 111 . 1 1 20 20 LEU HA H 1 3.959 0.002 6 1 . . . . 125 L HA . 16901 2 112 . 1 1 20 20 LEU HB2 H 1 2.015 0.002 6 2 . . . . 125 L HB2 . 16901 2 113 . 1 1 20 20 LEU HB3 H 1 1.226 0.003 9 2 . . . . 125 L HB3 . 16901 2 114 . 1 1 20 20 LEU HD11 H 1 0.768 0.001 6 2 . . . . 125 L HD11 . 16901 2 115 . 1 1 20 20 LEU HD12 H 1 0.768 0.001 6 2 . . . . 125 L HD11 . 16901 2 116 . 1 1 20 20 LEU HD13 H 1 0.768 0.001 6 2 . . . . 125 L HD11 . 16901 2 117 . 1 1 20 20 LEU HD21 H 1 0.710 0.001 7 2 . . . . 125 L HD21 . 16901 2 118 . 1 1 20 20 LEU HD22 H 1 0.710 0.001 7 2 . . . . 125 L HD21 . 16901 2 119 . 1 1 20 20 LEU HD23 H 1 0.710 0.001 7 2 . . . . 125 L HD21 . 16901 2 120 . 1 1 20 20 LEU HG H 1 1.834 0.003 8 1 . . . . 125 L HG . 16901 2 121 . 1 1 21 21 LEU H H 1 7.911 0.000 0 1 . . . . 126 L H . 16901 2 122 . 1 1 21 21 LEU HA H 1 4.184 0.002 8 1 . . . . 126 L HA . 16901 2 123 . 1 1 21 21 LEU HB2 H 1 1.734 0.001 5 2 . . . . 126 L HB2 . 16901 2 124 . 1 1 21 21 LEU HB3 H 1 1.528 0.001 4 2 . . . . 126 L HB3 . 16901 2 125 . 1 1 21 21 LEU HD11 H 1 0.835 0.000 1 2 . . . . 126 L HD11 . 16901 2 126 . 1 1 21 21 LEU HD12 H 1 0.835 0.000 1 2 . . . . 126 L HD11 . 16901 2 127 . 1 1 21 21 LEU HD13 H 1 0.835 0.000 1 2 . . . . 126 L HD11 . 16901 2 128 . 1 1 21 21 LEU HD21 H 1 0.835 0.000 1 2 . . . . 126 L HD21 . 16901 2 129 . 1 1 21 21 LEU HD22 H 1 0.835 0.000 1 2 . . . . 126 L HD21 . 16901 2 130 . 1 1 21 21 LEU HD23 H 1 0.835 0.000 1 2 . . . . 126 L HD21 . 16901 2 131 . 1 1 21 21 LEU HG H 1 1.633 0.000 1 1 . . . . 126 L HG . 16901 2 132 . 1 1 22 22 THR H H 1 7.464 0.000 0 1 . . . . 127 T H . 16901 2 133 . 1 1 22 22 THR HA H 1 4.104 0.001 4 1 . . . . 127 T HA . 16901 2 134 . 1 1 22 22 THR HB H 1 4.315 0.000 2 1 . . . . 127 T HB . 16901 2 135 . 1 1 22 22 THR HG21 H 1 1.373 0.000 3 1 . . . . 127 T HG21 . 16901 2 136 . 1 1 22 22 THR HG22 H 1 1.373 0.000 3 1 . . . . 127 T HG21 . 16901 2 137 . 1 1 22 22 THR HG23 H 1 1.373 0.000 3 1 . . . . 127 T HG21 . 16901 2 138 . 1 1 23 23 LEU H H 1 7.763 0.000 0 1 . . . . 128 L H . 16901 2 139 . 1 1 23 23 LEU HA H 1 4.369 0.001 5 1 . . . . 128 L HA . 16901 2 140 . 1 1 23 23 LEU HB2 H 1 2.117 0.002 7 2 . . . . 128 L HB2 . 16901 2 141 . 1 1 23 23 LEU HB3 H 1 1.618 0.000 4 2 . . . . 128 L HB3 . 16901 2 142 . 1 1 23 23 LEU HD11 H 1 1.040 0.002 5 2 . . . . 128 L HD11 . 16901 2 143 . 1 1 23 23 LEU HD12 H 1 1.040 0.002 5 2 . . . . 128 L HD11 . 16901 2 144 . 1 1 23 23 LEU HD13 H 1 1.040 0.002 5 2 . . . . 128 L HD11 . 16901 2 145 . 1 1 23 23 LEU HD21 H 1 0.860 0.006 4 2 . . . . 128 L HD21 . 16901 2 146 . 1 1 23 23 LEU HD22 H 1 0.860 0.006 4 2 . . . . 128 L HD21 . 16901 2 147 . 1 1 23 23 LEU HD23 H 1 0.860 0.006 4 2 . . . . 128 L HD21 . 16901 2 148 . 1 1 23 23 LEU HG H 1 1.904 0.002 3 1 . . . . 128 L HG . 16901 2 149 . 1 1 24 24 CYS H H 1 7.367 0.000 0 1 . . . . 129 C H . 16901 2 150 . 1 1 24 24 CYS HA H 1 4.717 0.000 4 1 . . . . 129 C HA . 16901 2 151 . 1 1 24 24 CYS HB2 H 1 2.968 0.003 2 2 . . . . 129 C HB2 . 16901 2 152 . 1 1 24 24 CYS HB3 H 1 2.792 0.000 1 2 . . . . 129 C HB3 . 16901 2 153 . 1 1 25 25 PRO HA H 1 4.344 0.001 4 1 . . . . 130 P HA . 16901 2 154 . 1 1 25 25 PRO HB2 H 1 1.989 0.002 2 2 . . . . 130 P HB2 . 16901 2 155 . 1 1 25 25 PRO HB3 H 1 1.829 0.000 2 2 . . . . 130 P HB3 . 16901 2 156 . 1 1 25 25 PRO HD2 H 1 3.505 0.000 3 2 . . . . 130 P HD2 . 16901 2 157 . 1 1 25 25 PRO HD3 H 1 3.324 0.003 6 2 . . . . 130 P HD3 . 16901 2 158 . 1 1 25 25 PRO HG2 H 1 1.642 0.002 2 2 . . . . 130 P HG2 . 16901 2 159 . 1 1 25 25 PRO HG3 H 1 1.646 0.000 1 2 . . . . 130 P HG3 . 16901 2 160 . 1 1 26 26 TYR H H 1 7.462 0.000 0 1 . . . . 131 Y H . 16901 2 161 . 1 1 26 26 TYR HA H 1 4.299 0.000 2 1 . . . . 131 Y HA . 16901 2 162 . 1 1 26 26 TYR HB2 H 1 2.984 0.001 2 2 . . . . 131 Y HB2 . 16901 2 163 . 1 1 26 26 TYR HB3 H 1 2.828 0.001 2 2 . . . . 131 Y HB3 . 16901 2 164 . 1 1 26 26 TYR HD1 H 1 6.984 0.000 1 3 . . . . 131 Y HD# . 16901 2 165 . 1 1 26 26 TYR HD2 H 1 6.984 0.000 1 3 . . . . 131 Y HD# . 16901 2 166 . 1 1 26 26 TYR HE1 H 1 6.704 0.000 1 3 . . . . 131 Y HE# . 16901 2 167 . 1 1 26 26 TYR HE2 H 1 6.704 0.000 1 3 . . . . 131 Y HE# . 16901 2 168 . 2 2 2 2 THR H H 1 8.558 0.000 0 1 . . . . 26 T H . 16901 2 169 . 2 2 2 2 THR HA H 1 4.615 0.000 2 1 . . . . 26 T HA . 16901 2 170 . 2 2 2 2 THR HB H 1 4.165 0.000 3 1 . . . . 26 T HB . 16901 2 171 . 2 2 2 2 THR HG21 H 1 1.240 0.001 2 1 . . . . 26 T HG21 . 16901 2 172 . 2 2 2 2 THR HG22 H 1 1.240 0.001 2 1 . . . . 26 T HG21 . 16901 2 173 . 2 2 2 2 THR HG23 H 1 1.240 0.001 2 1 . . . . 26 T HG21 . 16901 2 174 . 2 2 3 3 PRO HA H 1 4.380 0.001 3 1 . . . . 27 P HA . 16901 2 175 . 2 2 3 3 PRO HB2 H 1 2.272 0.003 3 2 . . . . 27 P HB2 . 16901 2 176 . 2 2 3 3 PRO HB3 H 1 1.871 0.003 2 2 . . . . 27 P HB3 . 16901 2 177 . 2 2 3 3 PRO HD2 H 1 3.811 0.003 7 2 . . . . 27 P HD2 . 16901 2 178 . 2 2 3 3 PRO HD3 H 1 3.707 0.002 6 2 . . . . 27 P HD3 . 16901 2 179 . 2 2 4 4 GLU H H 1 8.397 0.000 0 1 . . . . 28 E H . 16901 2 180 . 2 2 4 4 GLU HA H 1 4.252 0.002 2 1 . . . . 28 E HA . 16901 2 181 . 2 2 4 4 GLU HB2 H 1 2.020 0.004 4 2 . . . . 28 E HB2 . 16901 2 182 . 2 2 4 4 GLU HB3 H 1 1.917 0.002 4 2 . . . . 28 E HB3 . 16901 2 183 . 2 2 4 4 GLU HG2 H 1 2.293 0.001 2 2 . . . . 28 E HG2 . 16901 2 184 . 2 2 4 4 GLU HG3 H 1 2.256 0.000 1 2 . . . . 28 E HG3 . 16901 2 185 . 2 2 5 5 MET H H 1 8.325 0.000 0 1 . . . . 29 M H . 16901 2 186 . 2 2 5 5 MET HA H 1 4.391 0.001 4 1 . . . . 29 M HA . 16901 2 187 . 2 2 5 5 MET HB2 H 1 2.009 0.000 0 2 . . . . 29 M HB2 . 16901 2 188 . 2 2 5 5 MET HB3 H 1 1.975 0.000 1 2 . . . . 29 M HB3 . 16901 2 189 . 2 2 5 5 MET HG2 H 1 2.536 0.000 1 2 . . . . 29 M HG2 . 16901 2 190 . 2 2 5 5 MET HG3 H 1 2.481 0.000 1 2 . . . . 29 M HG3 . 16901 2 191 . 2 2 6 6 ARG H H 1 8.382 0.000 0 1 . . . . 30 R H . 16901 2 192 . 2 2 6 6 ARG HA H 1 3.999 0.001 8 1 . . . . 30 R HA . 16901 2 193 . 2 2 6 6 ARG HB2 H 1 1.547 0.002 7 2 . . . . 30 R HB2 . 16901 2 194 . 2 2 6 6 ARG HB3 H 1 1.467 0.002 5 2 . . . . 30 R HB3 . 16901 2 195 . 2 2 6 6 ARG HD2 H 1 3.075 0.003 6 2 . . . . 30 R HD2 . 16901 2 196 . 2 2 6 6 ARG HD3 H 1 3.030 0.001 5 2 . . . . 30 R HD3 . 16901 2 197 . 2 2 6 6 ARG HE H 1 7.075 0.000 0 1 . . . . 30 R HE . 16901 2 198 . 2 2 6 6 ARG HG2 H 1 1.356 0.001 5 2 . . . . 30 R HG2 . 16901 2 199 . 2 2 6 6 ARG HG3 H 1 1.263 0.002 6 2 . . . . 30 R HG3 . 16901 2 200 . 2 2 7 7 GLU H H 1 7.982 0.000 0 1 . . . . 31 E H . 16901 2 201 . 2 2 7 7 GLU HA H 1 4.496 0.001 9 1 . . . . 31 E HA . 16901 2 202 . 2 2 7 7 GLU HB2 H 1 1.875 0.003 3 2 . . . . 31 E HB2 . 16901 2 203 . 2 2 7 7 GLU HB3 H 1 1.821 0.001 2 2 . . . . 31 E HB3 . 16901 2 204 . 2 2 7 7 GLU HG2 H 1 2.186 0.001 4 2 . . . . 31 E HG2 . 16901 2 205 . 2 2 7 7 GLU HG3 H 1 2.106 0.005 3 2 . . . . 31 E HG3 . 16901 2 206 . 2 2 8 8 LYS H H 1 8.663 0.000 0 1 . . . . 32 K H . 16901 2 207 . 2 2 8 8 LYS HA H 1 4.566 0.002 9 1 . . . . 32 K HA . 16901 2 208 . 2 2 8 8 LYS HB2 H 1 1.916 0.001 4 2 . . . . 32 K HB2 . 16901 2 209 . 2 2 8 8 LYS HB3 H 1 1.712 0.001 6 2 . . . . 32 K HB3 . 16901 2 210 . 2 2 8 8 LYS HD2 H 1 1.573 0.000 0 2 . . . . 32 K HD2 . 16901 2 211 . 2 2 8 8 LYS HD3 H 1 1.553 0.000 0 2 . . . . 32 K HD3 . 16901 2 212 . 2 2 8 8 LYS HE2 H 1 2.830 0.001 5 2 . . . . 32 K HE2 . 16901 2 213 . 2 2 8 8 LYS HE3 H 1 2.833 0.000 0 2 . . . . 32 K HE3 . 16901 2 214 . 2 2 8 8 LYS HG2 H 1 1.418 0.002 7 2 . . . . 32 K HG2 . 16901 2 215 . 2 2 8 8 LYS HG3 H 1 1.015 0.001 5 2 . . . . 32 K HG3 . 16901 2 216 . 2 2 9 9 LEU H H 1 7.904 0.000 0 1 . . . . 33 L H . 16901 2 217 . 2 2 9 9 LEU HA H 1 4.457 0.002 10 1 . . . . 33 L HA . 16901 2 218 . 2 2 9 9 LEU HB2 H 1 1.816 0.003 6 2 . . . . 33 L HB2 . 16901 2 219 . 2 2 9 9 LEU HB3 H 1 0.909 0.002 9 2 . . . . 33 L HB3 . 16901 2 220 . 2 2 9 9 LEU HD11 H 1 0.906 0.003 6 2 . . . . 33 L HD11 . 16901 2 221 . 2 2 9 9 LEU HD12 H 1 0.906 0.003 6 2 . . . . 33 L HD11 . 16901 2 222 . 2 2 9 9 LEU HD13 H 1 0.906 0.003 6 2 . . . . 33 L HD11 . 16901 2 223 . 2 2 9 9 LEU HD21 H 1 0.648 0.003 11 2 . . . . 33 L HD21 . 16901 2 224 . 2 2 9 9 LEU HD22 H 1 0.648 0.003 11 2 . . . . 33 L HD21 . 16901 2 225 . 2 2 9 9 LEU HD23 H 1 0.648 0.003 11 2 . . . . 33 L HD21 . 16901 2 226 . 2 2 9 9 LEU HG H 1 1.566 0.002 8 1 . . . . 33 L HG . 16901 2 227 . 2 2 10 10 CYS H H 1 8.596 0.000 0 1 . . . . 34 C H . 16901 2 228 . 2 2 10 10 CYS HA H 1 4.927 0.001 6 1 . . . . 34 C HA . 16901 2 229 . 2 2 10 10 CYS HB2 H 1 3.235 0.002 3 2 . . . . 34 C HB2 . 16901 2 230 . 2 2 10 10 CYS HB3 H 1 2.958 0.000 2 2 . . . . 34 C HB3 . 16901 2 231 . 2 2 11 11 GLY H H 1 9.018 0.000 0 1 . . . . 35 G H . 16901 2 232 . 2 2 11 11 GLY HA2 H 1 3.945 0.000 1 2 . . . . 35 G HA2 . 16901 2 233 . 2 2 11 11 GLY HA3 H 1 3.719 0.000 1 2 . . . . 35 G HA3 . 16901 2 234 . 2 2 12 12 HIS H H 1 7.822 0.000 0 1 . . . . 36 H H . 16901 2 235 . 2 2 12 12 HIS HA H 1 4.305 0.001 4 1 . . . . 36 H HA . 16901 2 236 . 2 2 12 12 HIS HB2 H 1 3.072 0.000 1 2 . . . . 36 H HB2 . 16901 2 237 . 2 2 12 12 HIS HB3 H 1 3.074 0.000 1 2 . . . . 36 H HB3 . 16901 2 238 . 2 2 12 12 HIS HD2 H 1 6.998 0.000 0 1 . . . . 36 H HD2 . 16901 2 239 . 2 2 12 12 HIS HE1 H 1 8.111 0.000 0 1 . . . . 36 H HE1 . 16901 2 240 . 2 2 13 13 HIS H H 1 7.927 0.000 0 1 . . . . 37 H H . 16901 2 241 . 2 2 13 13 HIS HA H 1 4.260 0.001 7 1 . . . . 37 H HA . 16901 2 242 . 2 2 13 13 HIS HB2 H 1 3.466 0.002 5 2 . . . . 37 H HB2 . 16901 2 243 . 2 2 13 13 HIS HB3 H 1 3.215 0.001 5 2 . . . . 37 H HB3 . 16901 2 244 . 2 2 13 13 HIS HD2 H 1 7.220 0.000 0 1 . . . . 37 H HD2 . 16901 2 245 . 2 2 13 13 HIS HE1 H 1 8.227 0.000 0 1 . . . . 37 H HE1 . 16901 2 246 . 2 2 14 14 PHE H H 1 7.050 0.000 0 1 . . . . 38 F H . 16901 2 247 . 2 2 14 14 PHE HA H 1 4.045 0.002 10 1 . . . . 38 F HA . 16901 2 248 . 2 2 14 14 PHE HB2 H 1 3.086 0.006 3 2 . . . . 38 F HB2 . 16901 2 249 . 2 2 14 14 PHE HB3 H 1 2.918 0.002 6 2 . . . . 38 F HB3 . 16901 2 250 . 2 2 14 14 PHE HD1 H 1 6.966 0.000 1 3 . . . . 38 F HD# . 16901 2 251 . 2 2 14 14 PHE HD2 H 1 6.966 0.000 1 3 . . . . 38 F HD# . 16901 2 252 . 2 2 14 14 PHE HE1 H 1 7.140 0.000 1 3 . . . . 38 F HE# . 16901 2 253 . 2 2 14 14 PHE HE2 H 1 7.140 0.000 1 3 . . . . 38 F HE# . 16901 2 254 . 2 2 15 15 VAL H H 1 6.992 0.000 0 1 . . . . 39 V H . 16901 2 255 . 2 2 15 15 VAL HA H 1 3.104 0.001 8 1 . . . . 39 V HA . 16901 2 256 . 2 2 15 15 VAL HB H 1 2.004 0.002 3 1 . . . . 39 V HB . 16901 2 257 . 2 2 15 15 VAL HG11 H 1 1.031 0.000 1 2 . . . . 39 V HG11 . 16901 2 258 . 2 2 15 15 VAL HG12 H 1 1.031 0.000 1 2 . . . . 39 V HG11 . 16901 2 259 . 2 2 15 15 VAL HG13 H 1 1.031 0.000 1 2 . . . . 39 V HG11 . 16901 2 260 . 2 2 15 15 VAL HG21 H 1 0.801 0.000 1 2 . . . . 39 V HG21 . 16901 2 261 . 2 2 15 15 VAL HG22 H 1 0.801 0.000 1 2 . . . . 39 V HG21 . 16901 2 262 . 2 2 15 15 VAL HG23 H 1 0.801 0.000 1 2 . . . . 39 V HG21 . 16901 2 263 . 2 2 16 16 ARG H H 1 7.821 0.000 0 1 . . . . 40 R H . 16901 2 264 . 2 2 16 16 ARG HA H 1 3.744 0.002 7 1 . . . . 40 R HA . 16901 2 265 . 2 2 16 16 ARG HB2 H 1 1.733 0.000 1 2 . . . . 40 R HB2 . 16901 2 266 . 2 2 16 16 ARG HB3 H 1 1.733 0.000 1 2 . . . . 40 R HB3 . 16901 2 267 . 2 2 16 16 ARG HD2 H 1 3.059 0.001 4 2 . . . . 40 R HD2 . 16901 2 268 . 2 2 16 16 ARG HD3 H 1 3.032 0.002 4 2 . . . . 40 R HD3 . 16901 2 269 . 2 2 16 16 ARG HG2 H 1 1.636 0.003 3 2 . . . . 40 R HG2 . 16901 2 270 . 2 2 16 16 ARG HG3 H 1 1.463 0.000 3 2 . . . . 40 R HG3 . 16901 2 271 . 2 2 17 17 ALA H H 1 7.418 0.000 0 1 . . . . 41 A H . 16901 2 272 . 2 2 17 17 ALA HA H 1 3.973 0.002 5 1 . . . . 41 A HA . 16901 2 273 . 2 2 17 17 ALA HB1 H 1 1.345 0.001 10 1 . . . . 41 A HB1 . 16901 2 274 . 2 2 17 17 ALA HB2 H 1 1.345 0.001 10 1 . . . . 41 A HB1 . 16901 2 275 . 2 2 17 17 ALA HB3 H 1 1.345 0.001 10 1 . . . . 41 A HB1 . 16901 2 276 . 2 2 18 18 LEU H H 1 7.764 0.000 0 1 . . . . 42 L H . 16901 2 277 . 2 2 18 18 LEU HA H 1 3.711 0.001 6 1 . . . . 42 L HA . 16901 2 278 . 2 2 18 18 LEU HB2 H 1 1.398 0.001 4 2 . . . . 42 L HB2 . 16901 2 279 . 2 2 18 18 LEU HB3 H 1 0.935 0.004 4 2 . . . . 42 L HB3 . 16901 2 280 . 2 2 18 18 LEU HD11 H 1 0.654 0.000 1 2 . . . . 42 L HD11 . 16901 2 281 . 2 2 18 18 LEU HD12 H 1 0.654 0.000 1 2 . . . . 42 L HD11 . 16901 2 282 . 2 2 18 18 LEU HD13 H 1 0.654 0.000 1 2 . . . . 42 L HD11 . 16901 2 283 . 2 2 18 18 LEU HD21 H 1 0.657 0.001 4 2 . . . . 42 L HD21 . 16901 2 284 . 2 2 18 18 LEU HD22 H 1 0.657 0.001 4 2 . . . . 42 L HD21 . 16901 2 285 . 2 2 18 18 LEU HD23 H 1 0.657 0.001 4 2 . . . . 42 L HD21 . 16901 2 286 . 2 2 18 18 LEU HG H 1 1.215 0.002 6 1 . . . . 42 L HG . 16901 2 287 . 2 2 19 19 VAL H H 1 7.954 0.000 0 1 . . . . 43 V H . 16901 2 288 . 2 2 19 19 VAL HA H 1 3.288 0.002 7 1 . . . . 43 V HA . 16901 2 289 . 2 2 19 19 VAL HB H 1 1.967 0.001 4 1 . . . . 43 V HB . 16901 2 290 . 2 2 19 19 VAL HG11 H 1 0.829 0.001 3 2 . . . . 43 V HG11 . 16901 2 291 . 2 2 19 19 VAL HG12 H 1 0.829 0.001 3 2 . . . . 43 V HG11 . 16901 2 292 . 2 2 19 19 VAL HG13 H 1 0.829 0.001 3 2 . . . . 43 V HG11 . 16901 2 293 . 2 2 19 19 VAL HG21 H 1 0.712 0.002 5 2 . . . . 43 V HG21 . 16901 2 294 . 2 2 19 19 VAL HG22 H 1 0.712 0.002 5 2 . . . . 43 V HG21 . 16901 2 295 . 2 2 19 19 VAL HG23 H 1 0.712 0.002 5 2 . . . . 43 V HG21 . 16901 2 296 . 2 2 20 20 ARG H H 1 7.425 0.000 0 1 . . . . 44 R H . 16901 2 297 . 2 2 20 20 ARG HA H 1 3.933 0.001 6 1 . . . . 44 R HA . 16901 2 298 . 2 2 20 20 ARG HB2 H 1 1.927 0.002 5 2 . . . . 44 R HB2 . 16901 2 299 . 2 2 20 20 ARG HB3 H 1 1.826 0.001 5 2 . . . . 44 R HB3 . 16901 2 300 . 2 2 20 20 ARG HD2 H 1 3.168 0.002 7 2 . . . . 44 R HD2 . 16901 2 301 . 2 2 20 20 ARG HD3 H 1 3.094 0.003 7 2 . . . . 44 R HD3 . 16901 2 302 . 2 2 20 20 ARG HE H 1 7.187 0.000 0 1 . . . . 44 R HE . 16901 2 303 . 2 2 20 20 ARG HG2 H 1 1.624 0.003 3 2 . . . . 44 R HG2 . 16901 2 304 . 2 2 20 20 ARG HG3 H 1 1.482 0.002 3 2 . . . . 44 R HG3 . 16901 2 305 . 2 2 21 21 VAL H H 1 8.065 0.000 0 1 . . . . 45 V H . 16901 2 306 . 2 2 21 21 VAL HA H 1 3.846 0.001 4 1 . . . . 45 V HA . 16901 2 307 . 2 2 21 21 VAL HB H 1 2.012 0.002 3 1 . . . . 45 V HB . 16901 2 308 . 2 2 21 21 VAL HG11 H 1 1.037 0.001 3 2 . . . . 45 V HG11 . 16901 2 309 . 2 2 21 21 VAL HG12 H 1 1.037 0.001 3 2 . . . . 45 V HG11 . 16901 2 310 . 2 2 21 21 VAL HG13 H 1 1.037 0.001 3 2 . . . . 45 V HG11 . 16901 2 311 . 2 2 21 21 VAL HG21 H 1 0.903 0.001 5 2 . . . . 45 V HG21 . 16901 2 312 . 2 2 21 21 VAL HG22 H 1 0.903 0.001 5 2 . . . . 45 V HG21 . 16901 2 313 . 2 2 21 21 VAL HG23 H 1 0.903 0.001 5 2 . . . . 45 V HG21 . 16901 2 314 . 2 2 22 22 CYS H H 1 8.488 0.000 0 1 . . . . 46 C H . 16901 2 315 . 2 2 22 22 CYS HA H 1 4.714 0.002 3 1 . . . . 46 C HA . 16901 2 316 . 2 2 22 22 CYS HB2 H 1 3.048 0.003 3 2 . . . . 46 C HB2 . 16901 2 317 . 2 2 22 22 CYS HB3 H 1 2.686 0.001 5 2 . . . . 46 C HB3 . 16901 2 318 . 2 2 23 23 GLY H H 1 7.747 0.000 0 1 . . . . 47 G H . 16901 2 319 . 2 2 23 23 GLY HA2 H 1 3.909 0.000 1 2 . . . . 47 G HA2 . 16901 2 320 . 2 2 23 23 GLY HA3 H 1 3.836 0.000 1 2 . . . . 47 G HA3 . 16901 2 321 . 2 2 24 24 GLY H H 1 7.988 0.000 0 1 . . . . 48 G H . 16901 2 322 . 2 2 24 24 GLY HA2 H 1 4.089 0.001 3 2 . . . . 48 G HA2 . 16901 2 323 . 2 2 24 24 GLY HA3 H 1 3.944 0.001 3 2 . . . . 48 G HA3 . 16901 2 324 . 2 2 25 25 PRO HA H 1 4.269 0.002 2 1 . . . . 49 P HA . 16901 2 325 . 2 2 25 25 PRO HB2 H 1 2.064 0.003 3 2 . . . . 49 P HB2 . 16901 2 326 . 2 2 25 25 PRO HB3 H 1 1.652 0.001 3 2 . . . . 49 P HB3 . 16901 2 327 . 2 2 25 25 PRO HD2 H 1 3.559 0.001 8 2 . . . . 49 P HD2 . 16901 2 328 . 2 2 25 25 PRO HD3 H 1 3.478 0.003 8 2 . . . . 49 P HD3 . 16901 2 329 . 2 2 25 25 PRO HG2 H 1 1.872 0.001 2 2 . . . . 49 P HG2 . 16901 2 330 . 2 2 25 25 PRO HG3 H 1 1.845 0.001 2 2 . . . . 49 P HG3 . 16901 2 331 . 2 2 26 26 ARG HA H 1 4.150 0.001 5 1 . . . . 50 R HA . 16901 2 332 . 2 2 26 26 ARG HB2 H 1 1.629 0.001 2 2 . . . . 50 R HB2 . 16901 2 333 . 2 2 26 26 ARG HB3 H 1 1.560 0.002 2 2 . . . . 50 R HB3 . 16901 2 334 . 2 2 26 26 ARG HD2 H 1 2.994 0.000 1 2 . . . . 50 R HD2 . 16901 2 335 . 2 2 26 26 ARG HD3 H 1 2.994 0.000 1 2 . . . . 50 R HD3 . 16901 2 336 . 2 2 26 26 ARG HG2 H 1 1.357 0.001 2 2 . . . . 50 R HG2 . 16901 2 337 . 2 2 27 27 TRP H H 1 7.583 0.000 0 1 . . . . 51 W H . 16901 2 338 . 2 2 27 27 TRP HA H 1 4.573 0.002 4 1 . . . . 51 W HA . 16901 2 339 . 2 2 27 27 TRP HB2 H 1 3.245 0.002 2 2 . . . . 51 W HB2 . 16901 2 340 . 2 2 27 27 TRP HB3 H 1 3.131 0.001 2 2 . . . . 51 W HB3 . 16901 2 341 . 2 2 27 27 TRP HD1 H 1 7.165 0.000 1 1 . . . . 51 W HD1 . 16901 2 342 . 2 2 27 27 TRP HE1 H 1 9.931 0.000 0 1 . . . . 51 W HE1 . 16901 2 343 . 2 2 27 27 TRP HE3 H 1 7.447 0.000 2 1 . . . . 51 W HE3 . 16901 2 344 . 2 2 27 27 TRP HH2 H 1 7.014 0.000 1 1 . . . . 51 W HH2 . 16901 2 345 . 2 2 27 27 TRP HZ2 H 1 7.311 0.000 1 1 . . . . 51 W HZ2 . 16901 2 346 . 2 2 27 27 TRP HZ3 H 1 6.950 0.000 1 1 . . . . 51 W HZ3 . 16901 2 347 . 2 2 28 28 SER HA H 1 4.322 0.002 3 1 . . . . 52 S HA . 16901 2 348 . 2 2 28 28 SER HB2 H 1 3.743 0.001 4 2 . . . . 52 S HB2 . 16901 2 349 . 2 2 28 28 SER HB3 H 1 3.560 0.003 4 2 . . . . 52 S HB3 . 16901 2 350 . 2 2 29 29 THR HA H 1 4.273 0.003 4 1 . . . . 53 T HA . 16901 2 351 . 2 2 29 29 THR HB H 1 4.224 0.000 1 1 . . . . 53 T HB . 16901 2 352 . 2 2 29 29 THR HG21 H 1 1.125 0.002 4 1 . . . . 53 T HG21 . 16901 2 353 . 2 2 29 29 THR HG22 H 1 1.125 0.002 4 1 . . . . 53 T HG21 . 16901 2 354 . 2 2 29 29 THR HG23 H 1 1.125 0.002 4 1 . . . . 53 T HG21 . 16901 2 355 . 2 2 30 30 GLU HA H 1 4.262 0.004 3 1 . . . . 54 E HA . 16901 2 356 . 2 2 30 30 GLU HB2 H 1 2.025 0.000 1 2 . . . . 54 E HB2 . 16901 2 357 . 2 2 30 30 GLU HB3 H 1 1.850 0.000 1 2 . . . . 54 E HB3 . 16901 2 358 . 2 2 30 30 GLU HG2 H 1 2.237 0.001 2 2 . . . . 54 E HG2 . 16901 2 359 . 2 2 31 31 ALA HA H 1 4.044 0.000 1 1 . . . . 55 A HA . 16901 2 360 . 2 2 31 31 ALA HB1 H 1 1.260 0.000 1 1 . . . . 55 A HB1 . 16901 2 361 . 2 2 31 31 ALA HB2 H 1 1.260 0.000 1 1 . . . . 55 A HB1 . 16901 2 362 . 2 2 31 31 ALA HB3 H 1 1.260 0.000 1 1 . . . . 55 A HB1 . 16901 2 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_1H-13C_HSQC_308K _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 1H-13C_HSQC_308K _Assigned_chem_shift_list.Entry_ID 16901 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 9 _Assigned_chem_shift_list.Sample_condition_list_label $1.2_mM_RLF_100%_D2O-308K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 6 '2D 1H-13C HSQC' . . . 16901 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.025 0.000 1 1 . . . . 106 A HA . 16901 3 2 . 1 1 1 1 ALA HB1 H 1 1.480 0.000 1 1 . . . . 106 A HB1 . 16901 3 3 . 1 1 1 1 ALA HB2 H 1 1.480 0.000 1 1 . . . . 106 A HB1 . 16901 3 4 . 1 1 1 1 ALA HB3 H 1 1.480 0.000 1 1 . . . . 106 A HB1 . 16901 3 5 . 1 1 1 1 ALA CA C 13 51.583 0.000 1 1 . . . . 106 A CA . 16901 3 6 . 1 1 1 1 ALA CB C 13 19.169 0.000 1 1 . . . . 106 A CB . 16901 3 7 . 1 1 2 2 ALA HA H 1 4.237 0.000 1 1 . . . . 107 A HA . 16901 3 8 . 1 1 2 2 ALA HB1 H 1 1.312 0.000 1 1 . . . . 107 A HB1 . 16901 3 9 . 1 1 2 2 ALA HB2 H 1 1.312 0.000 1 1 . . . . 107 A HB1 . 16901 3 10 . 1 1 2 2 ALA HB3 H 1 1.312 0.000 1 1 . . . . 107 A HB1 . 16901 3 11 . 1 1 2 2 ALA CA C 13 52.317 0.000 1 1 . . . . 107 A CA . 16901 3 12 . 1 1 2 2 ALA CB C 13 19.095 0.000 1 1 . . . . 107 A CB . 16901 3 13 . 1 1 3 3 ALA HA H 1 4.274 0.000 1 1 . . . . 108 A HA . 16901 3 14 . 1 1 3 3 ALA HB1 H 1 1.293 0.000 1 1 . . . . 108 A HB1 . 16901 3 15 . 1 1 3 3 ALA HB2 H 1 1.293 0.000 1 1 . . . . 108 A HB1 . 16901 3 16 . 1 1 3 3 ALA HB3 H 1 1.293 0.000 1 1 . . . . 108 A HB1 . 16901 3 17 . 1 1 3 3 ALA CA C 13 52.239 0.000 1 1 . . . . 108 A CA . 16901 3 18 . 1 1 3 3 ALA CB C 13 19.108 0.000 1 1 . . . . 108 A CB . 16901 3 19 . 1 1 4 4 THR HA H 1 4.231 0.000 1 1 . . . . 109 T HA . 16901 3 20 . 1 1 4 4 THR HB H 1 4.128 0.000 1 1 . . . . 109 T HB . 16901 3 21 . 1 1 4 4 THR HG21 H 1 1.149 0.000 1 1 . . . . 109 T HG21 . 16901 3 22 . 1 1 4 4 THR HG22 H 1 1.149 0.000 1 1 . . . . 109 T HG21 . 16901 3 23 . 1 1 4 4 THR HG23 H 1 1.149 0.000 1 1 . . . . 109 T HG21 . 16901 3 24 . 1 1 4 4 THR CA C 13 61.832 0.000 1 1 . . . . 109 T CA . 16901 3 25 . 1 1 4 4 THR CB C 13 69.551 0.000 1 1 . . . . 109 T CB . 16901 3 26 . 1 1 4 4 THR CG2 C 13 21.544 0.000 1 1 . . . . 109 T CG . 16901 3 27 . 1 1 5 5 ASN HA H 1 4.921 0.000 1 1 . . . . 110 N HA . 16901 3 28 . 1 1 5 5 ASN CA C 13 51.202 0.000 1 1 . . . . 110 N CA . 16901 3 29 . 1 1 6 6 PRO HA H 1 4.113 0.000 1 1 . . . . 111 P HA . 16901 3 30 . 1 1 6 6 PRO CA C 13 64.838 0.000 1 1 . . . . 111 P CA . 16901 3 31 . 1 1 7 7 ALA HB1 H 1 1.054 0.000 1 1 . . . . 112 A HB1 . 16901 3 32 . 1 1 7 7 ALA HB2 H 1 1.054 0.000 1 1 . . . . 112 A HB1 . 16901 3 33 . 1 1 7 7 ALA HB3 H 1 1.054 0.000 1 1 . . . . 112 A HB1 . 16901 3 34 . 1 1 7 7 ALA CB C 13 18.160 0.000 1 1 . . . . 112 A CB . 16901 3 35 . 1 1 8 8 ARG HA H 1 3.891 0.000 1 1 . . . . 113 R HA . 16901 3 36 . 1 1 8 8 ARG CA C 13 58.119 0.000 1 1 . . . . 113 R CA . 16901 3 37 . 1 1 12 12 LEU HA H 1 4.136 0.000 1 1 . . . . 117 L HA . 16901 3 38 . 1 1 12 12 LEU CA C 13 56.937 0.000 1 1 . . . . 117 L CA . 16901 3 39 . 1 1 15 15 CYS HA H 1 5.174 0.000 1 1 . . . . 120 C HA . 16901 3 40 . 1 1 15 15 CYS CA C 13 53.484 0.000 1 1 . . . . 120 C CA . 16901 3 41 . 1 1 16 16 THR HA H 1 4.857 0.000 1 1 . . . . 121 T HA . 16901 3 42 . 1 1 16 16 THR CA C 13 59.930 0.000 1 1 . . . . 121 T CA . 16901 3 43 . 1 1 17 17 GLN HA H 1 3.926 0.000 1 1 . . . . 122 Q HA . 16901 3 44 . 1 1 17 17 GLN CA C 13 59.899 0.000 1 1 . . . . 122 Q CA . 16901 3 45 . 1 1 18 18 GLN HA H 1 3.947 0.000 1 1 . . . . 123 Q HA . 16901 3 46 . 1 1 18 18 GLN CA C 13 59.088 0.000 1 1 . . . . 123 Q CA . 16901 3 47 . 1 1 20 20 LEU HA H 1 3.961 0.000 1 1 . . . . 125 L HA . 16901 3 48 . 1 1 20 20 LEU CA C 13 57.794 0.000 1 1 . . . . 125 L CA . 16901 3 49 . 1 1 21 21 LEU HA H 1 4.189 0.000 1 1 . . . . 126 L HA . 16901 3 50 . 1 1 21 21 LEU CA C 13 57.271 0.000 1 1 . . . . 126 L CA . 16901 3 51 . 1 1 22 22 THR HA H 1 4.120 0.000 1 1 . . . . 127 T HA . 16901 3 52 . 1 1 22 22 THR HB H 1 4.319 0.000 1 1 . . . . 127 T HB . 16901 3 53 . 1 1 22 22 THR HG21 H 1 1.385 0.000 1 1 . . . . 127 T HG21 . 16901 3 54 . 1 1 22 22 THR HG22 H 1 1.385 0.000 1 1 . . . . 127 T HG21 . 16901 3 55 . 1 1 22 22 THR HG23 H 1 1.385 0.000 1 1 . . . . 127 T HG21 . 16901 3 56 . 1 1 22 22 THR CA C 13 64.242 0.000 1 1 . . . . 127 T CA . 16901 3 57 . 1 1 22 22 THR CB C 13 69.301 0.000 1 1 . . . . 127 T CB . 16901 3 58 . 1 1 22 22 THR CG2 C 13 21.600 0.000 1 1 . . . . 127 T CG . 16901 3 59 . 1 1 25 25 PRO HA H 1 4.359 0.000 1 1 . . . . 130 P HA . 16901 3 60 . 1 1 25 25 PRO CA C 13 63.272 0.000 1 1 . . . . 130 P CA . 16901 3 61 . 1 1 26 26 TYR HA H 1 4.318 0.000 1 1 . . . . 131 Y HA . 16901 3 62 . 1 1 26 26 TYR CA C 13 58.821 0.000 1 1 . . . . 131 Y CA . 16901 3 63 . 2 2 2 2 THR HB H 1 4.187 0.000 1 1 . . . . 26 T HB . 16901 3 64 . 2 2 2 2 THR HG21 H 1 1.255 0.000 1 1 . . . . 26 T HG21 . 16901 3 65 . 2 2 2 2 THR HG22 H 1 1.255 0.000 1 1 . . . . 26 T HG21 . 16901 3 66 . 2 2 2 2 THR HG23 H 1 1.255 0.000 1 1 . . . . 26 T HG21 . 16901 3 67 . 2 2 2 2 THR CB C 13 69.388 0.000 1 1 . . . . 26 T CB . 16901 3 68 . 2 2 2 2 THR CG2 C 13 21.488 0.000 1 1 . . . . 26 T CG . 16901 3 69 . 2 2 3 3 PRO HA H 1 4.389 0.000 1 1 . . . . 27 P HA . 16901 3 70 . 2 2 3 3 PRO CA C 13 63.394 0.000 1 1 . . . . 27 P CA . 16901 3 71 . 2 2 5 5 MET HA H 1 4.396 0.000 1 1 . . . . 29 M HA . 16901 3 72 . 2 2 5 5 MET CA C 13 55.279 0.000 1 1 . . . . 29 M CA . 16901 3 73 . 2 2 6 6 ARG HA H 1 4.020 0.000 1 1 . . . . 30 R HA . 16901 3 74 . 2 2 6 6 ARG CA C 13 55.773 0.000 1 1 . . . . 30 R CA . 16901 3 75 . 2 2 12 12 HIS HA H 1 4.325 0.000 1 1 . . . . 36 H HA . 16901 3 76 . 2 2 12 12 HIS CA C 13 58.351 0.000 1 1 . . . . 36 H CA . 16901 3 77 . 2 2 13 13 HIS HA H 1 4.266 0.000 1 1 . . . . 37 H HA . 16901 3 78 . 2 2 13 13 HIS CA C 13 58.345 0.000 1 1 . . . . 37 H CA . 16901 3 79 . 2 2 14 14 PHE HA H 1 4.044 0.000 1 1 . . . . 38 F HA . 16901 3 80 . 2 2 14 14 PHE CA C 13 61.270 0.000 1 1 . . . . 38 F CA . 16901 3 81 . 2 2 15 15 VAL HA H 1 3.129 0.000 1 1 . . . . 39 V HA . 16901 3 82 . 2 2 15 15 VAL CA C 13 66.501 0.000 1 1 . . . . 39 V CA . 16901 3 83 . 2 2 16 16 ARG HA H 1 3.758 0.000 1 1 . . . . 40 R HA . 16901 3 84 . 2 2 16 16 ARG CA C 13 59.198 0.000 1 1 . . . . 40 R CA . 16901 3 85 . 2 2 17 17 ALA HA H 1 3.986 0.000 1 1 . . . . 41 A HA . 16901 3 86 . 2 2 17 17 ALA HB1 H 1 1.353 0.000 1 1 . . . . 41 A HB1 . 16901 3 87 . 2 2 17 17 ALA HB2 H 1 1.353 0.000 1 1 . . . . 41 A HB1 . 16901 3 88 . 2 2 17 17 ALA HB3 H 1 1.353 0.000 1 1 . . . . 41 A HB1 . 16901 3 89 . 2 2 17 17 ALA CA C 13 54.830 0.000 1 1 . . . . 41 A CA . 16901 3 90 . 2 2 17 17 ALA CB C 13 19.144 0.000 1 1 . . . . 41 A CB . 16901 3 91 . 2 2 18 18 LEU HA H 1 3.718 0.000 1 1 . . . . 42 L HA . 16901 3 92 . 2 2 18 18 LEU CA C 13 57.724 0.000 1 1 . . . . 42 L CA . 16901 3 93 . 2 2 19 19 VAL HA H 1 3.322 0.000 1 1 . . . . 43 V HA . 16901 3 94 . 2 2 19 19 VAL CA C 13 66.247 0.000 1 1 . . . . 43 V CA . 16901 3 95 . 2 2 20 20 ARG HA H 1 3.935 0.000 1 1 . . . . 44 R HA . 16901 3 96 . 2 2 20 20 ARG CA C 13 59.116 0.000 1 1 . . . . 44 R CA . 16901 3 97 . 2 2 21 21 VAL HA H 1 3.860 0.000 1 1 . . . . 45 V HA . 16901 3 98 . 2 2 21 21 VAL CA C 13 65.081 0.000 1 1 . . . . 45 V CA . 16901 3 99 . 2 2 25 25 PRO HA H 1 4.284 0.000 1 1 . . . . 49 P HA . 16901 3 100 . 2 2 25 25 PRO CA C 13 63.480 0.000 1 1 . . . . 49 P CA . 16901 3 101 . 2 2 26 26 ARG HA H 1 4.157 0.000 1 1 . . . . 50 R HA . 16901 3 102 . 2 2 26 26 ARG CA C 13 56.197 0.000 1 1 . . . . 50 R CA . 16901 3 103 . 2 2 28 28 SER HA H 1 4.342 0.000 1 1 . . . . 52 S HA . 16901 3 104 . 2 2 28 28 SER CA C 13 58.332 0.000 1 1 . . . . 52 S CA . 16901 3 105 . 2 2 29 29 THR HA H 1 4.292 0.000 1 1 . . . . 53 T HA . 16901 3 106 . 2 2 29 29 THR CA C 13 61.815 0.000 1 1 . . . . 53 T CA . 16901 3 107 . 2 2 30 30 GLU HA H 1 4.271 0.000 1 1 . . . . 54 E HA . 16901 3 108 . 2 2 30 30 GLU CA C 13 56.259 0.000 1 1 . . . . 54 E CA . 16901 3 109 . 2 2 31 31 ALA HA H 1 4.062 0.000 1 1 . . . . 55 A HA . 16901 3 110 . 2 2 31 31 ALA HB1 H 1 1.277 0.000 1 1 . . . . 55 A HB1 . 16901 3 111 . 2 2 31 31 ALA HB2 H 1 1.277 0.000 1 1 . . . . 55 A HB1 . 16901 3 112 . 2 2 31 31 ALA HB3 H 1 1.277 0.000 1 1 . . . . 55 A HB1 . 16901 3 113 . 2 2 31 31 ALA CA C 13 53.645 0.000 1 1 . . . . 55 A CA . 16901 3 114 . 2 2 31 31 ALA CB C 13 20.069 0.000 1 1 . . . . 55 A CB . 16901 3 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_1H-15N_HSQC_noesy_308K _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 1H-15N_HSQC_noesy_308K _Assigned_chem_shift_list.Entry_ID 16901 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 6 _Assigned_chem_shift_list.Sample_condition_list_label $1.2_mM_RLF_92%_H2O_8%_D2O-308K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 16 '2D 1H-15N HSQC' . . . 16901 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA H H 1 8.476 0.000 1 1 . . . . 107 A H . 16901 4 2 . 1 1 2 2 ALA N N 15 123.655 0.000 1 1 . . . . 107 A N . 16901 4 3 . 1 1 7 7 ALA H H 1 7.947 0.000 1 1 . . . . 112 A H . 16901 4 4 . 1 1 7 7 ALA HB1 H 1 1.077 0.000 1 1 . . . . 112 A HB1 . 16901 4 5 . 1 1 7 7 ALA HB2 H 1 1.077 0.000 1 1 . . . . 112 A HB1 . 16901 4 6 . 1 1 7 7 ALA HB3 H 1 1.077 0.000 1 1 . . . . 112 A HB1 . 16901 4 7 . 1 1 7 7 ALA N N 15 119.372 0.002 2 1 . . . . 112 A N . 16901 4 8 . 1 1 13 13 SER H H 1 8.156 0.000 1 1 . . . . 118 S H . 16901 4 9 . 1 1 14 14 GLY H H 1 7.194 0.000 1 1 . . . . 119 G H . 16901 4 10 . 1 1 14 14 GLY N N 15 109.053 0.004 2 1 . . . . 119 G N . 16901 4 11 . 2 2 22 22 CYS H H 1 8.482 0.000 1 1 . . . . 46 C H . 16901 4 12 . 2 2 23 23 GLY H H 1 7.883 0.000 1 1 . . . . 47 G H . 16901 4 13 . 2 2 23 23 GLY HA2 H 1 3.901 0.000 1 2 . . . . 47 G HA2 . 16901 4 14 . 2 2 23 23 GLY HA3 H 1 3.983 0.000 1 2 . . . . 47 G HA3 . 16901 4 15 . 2 2 23 23 GLY N N 15 108.185 0.035 2 1 . . . . 47 G N . 16901 4 16 . 2 2 24 24 GLY H H 1 7.877 0.000 1 1 . . . . 48 G H . 16901 4 17 . 2 2 24 24 GLY N N 15 108.286 0.009 3 1 . . . . 48 G N . 16901 4 stop_ save_