################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17500 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 1 '2D 1H-1H NOESY' . . . 17500 1 2 '2D 1H-1H TOCSY' . . . 17500 1 3 '2D DQF-COSY' . . . 17500 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 ARG HB2 H 1 1.807 0.002 . 2 . . . A 1 ARG HB2 . 17500 1 2 . 1 1 1 1 ARG HB3 H 1 1.580 0.004 . 2 . . . A 1 ARG HB3 . 17500 1 3 . 1 1 1 1 ARG HD2 H 1 3.069 0.001 . 2 . . . A 1 ARG HD2 . 17500 1 4 . 1 1 1 1 ARG HD3 H 1 3.069 0.001 . 2 . . . A 1 ARG HD3 . 17500 1 5 . 1 1 2 2 TRP HA H 1 4.823 0.001 . 1 . . . A 2 TRP HA . 17500 1 6 . 1 1 2 2 TRP HB2 H 1 3.339 0.008 . 2 . . . A 2 TRP HB2 . 17500 1 7 . 1 1 2 2 TRP HB3 H 1 3.220 0.004 . 2 . . . A 2 TRP HB3 . 17500 1 8 . 1 1 2 2 TRP HD1 H 1 7.347 0.015 . 1 . . . A 2 TRP HD1 . 17500 1 9 . 1 1 2 2 TRP HE1 H 1 10.683 0.000 . 1 . . . A 2 TRP HE1 . 17500 1 10 . 1 1 2 2 TRP HE3 H 1 7.487 0.003 . 1 . . . A 2 TRP HE3 . 17500 1 11 . 1 1 2 2 TRP HZ2 H 1 7.380 0.001 . 1 . . . A 2 TRP HZ2 . 17500 1 12 . 1 1 2 2 TRP HZ3 H 1 6.912 0.003 . 1 . . . A 2 TRP HZ3 . 17500 1 13 . 1 1 2 2 TRP HH2 H 1 7.069 0.002 . 1 . . . A 2 TRP HH2 . 17500 1 14 . 1 1 3 3 LYS H H 1 9.136 0.004 . 1 . . . A 3 LYS H . 17500 1 15 . 1 1 3 3 LYS HA H 1 4.226 0.008 . 1 . . . A 3 LYS HA . 17500 1 16 . 1 1 3 3 LYS HB2 H 1 1.903 0.001 . 2 . . . A 3 LYS HB2 . 17500 1 17 . 1 1 3 3 LYS HB3 H 1 1.903 0.001 . 2 . . . A 3 LYS HB3 . 17500 1 18 . 1 1 3 3 LYS HG2 H 1 1.504 0.001 . 2 . . . A 3 LYS HG2 . 17500 1 19 . 1 1 3 3 LYS HG3 H 1 1.504 0.001 . 2 . . . A 3 LYS HG3 . 17500 1 20 . 1 1 3 3 LYS HE2 H 1 2.998 0.004 . 2 . . . A 3 LYS HE2 . 17500 1 21 . 1 1 3 3 LYS HE3 H 1 2.998 0.004 . 2 . . . A 3 LYS HE3 . 17500 1 22 . 1 1 4 4 ILE H H 1 8.062 0.006 . 1 . . . A 4 ILE H . 17500 1 23 . 1 1 4 4 ILE HA H 1 3.940 0.001 . 1 . . . A 4 ILE HA . 17500 1 24 . 1 1 4 4 ILE HB H 1 1.669 0.004 . 1 . . . A 4 ILE HB . 17500 1 25 . 1 1 4 4 ILE HG12 H 1 1.316 0.015 . 2 . . . A 4 ILE HG12 . 17500 1 26 . 1 1 4 4 ILE HG13 H 1 1.086 0.006 . 2 . . . A 4 ILE HG13 . 17500 1 27 . 1 1 4 4 ILE HG21 H 1 0.814 0.002 . 1 . . . A 4 ILE HG21 . 17500 1 28 . 1 1 4 4 ILE HG22 H 1 0.814 0.002 . 1 . . . A 4 ILE HG22 . 17500 1 29 . 1 1 4 4 ILE HG23 H 1 0.814 0.002 . 1 . . . A 4 ILE HG23 . 17500 1 30 . 1 1 4 4 ILE HD11 H 1 0.640 0.002 . 1 . . . A 4 ILE HD11 . 17500 1 31 . 1 1 4 4 ILE HD12 H 1 0.640 0.002 . 1 . . . A 4 ILE HD12 . 17500 1 32 . 1 1 4 4 ILE HD13 H 1 0.640 0.002 . 1 . . . A 4 ILE HD13 . 17500 1 33 . 1 1 5 5 PHE H H 1 7.770 0.002 . 1 . . . A 5 PHE H . 17500 1 34 . 1 1 5 5 PHE HA H 1 4.319 0.001 . 1 . . . A 5 PHE HA . 17500 1 35 . 1 1 5 5 PHE HB2 H 1 3.273 0.006 . 2 . . . A 5 PHE HB2 . 17500 1 36 . 1 1 5 5 PHE HB3 H 1 3.156 0.005 . 2 . . . A 5 PHE HB3 . 17500 1 37 . 1 1 5 5 PHE HD1 H 1 7.278 0.001 . 3 . . . A 5 PHE HD1 . 17500 1 38 . 1 1 5 5 PHE HE1 H 1 7.274 0.001 . 3 . . . A 5 PHE HE1 . 17500 1 39 . 1 1 5 5 PHE HE2 H 1 7.274 0.001 . 3 . . . A 5 PHE HE2 . 17500 1 40 . 1 1 5 5 PHE HZ H 1 7.246 0.001 . 1 . . . A 5 PHE HZ . 17500 1 41 . 1 1 6 6 LYS H H 1 7.957 0.003 . 1 . . . A 6 LYS H . 17500 1 42 . 1 1 6 6 LYS HA H 1 4.162 0.006 . 1 . . . A 6 LYS HA . 17500 1 43 . 1 1 6 6 LYS HB2 H 1 1.917 0.008 . 2 . . . A 6 LYS HB2 . 17500 1 44 . 1 1 6 6 LYS HB3 H 1 1.917 0.008 . 2 . . . A 6 LYS HB3 . 17500 1 45 . 1 1 6 6 LYS HG2 H 1 1.541 0.010 . 2 . . . A 6 LYS HG2 . 17500 1 46 . 1 1 6 6 LYS HG3 H 1 1.541 0.010 . 2 . . . A 6 LYS HG3 . 17500 1 47 . 1 1 6 6 LYS HD2 H 1 1.733 0.008 . 2 . . . A 6 LYS HD2 . 17500 1 48 . 1 1 6 6 LYS HD3 H 1 1.733 0.008 . 2 . . . A 6 LYS HD3 . 17500 1 49 . 1 1 6 6 LYS HE2 H 1 3.005 0.001 . 2 . . . A 6 LYS HE2 . 17500 1 50 . 1 1 6 6 LYS HE3 H 1 3.005 0.001 . 2 . . . A 6 LYS HE3 . 17500 1 51 . 1 1 7 7 LYS H H 1 7.696 0.004 . 1 . . . A 7 LYS H . 17500 1 52 . 1 1 7 7 LYS HA H 1 4.168 0.002 . 1 . . . A 7 LYS HA . 17500 1 53 . 1 1 7 7 LYS HB2 H 1 1.960 0.005 . 2 . . . A 7 LYS HB2 . 17500 1 54 . 1 1 7 7 LYS HB3 H 1 1.891 0.009 . 2 . . . A 7 LYS HB3 . 17500 1 55 . 1 1 7 7 LYS HG2 H 1 1.524 0.010 . 2 . . . A 7 LYS HG2 . 17500 1 56 . 1 1 7 7 LYS HG3 H 1 1.524 0.010 . 2 . . . A 7 LYS HG3 . 17500 1 57 . 1 1 7 7 LYS HD2 H 1 1.681 0.002 . 2 . . . A 7 LYS HD2 . 17500 1 58 . 1 1 7 7 LYS HD3 H 1 1.681 0.002 . 2 . . . A 7 LYS HD3 . 17500 1 59 . 1 1 7 7 LYS HE2 H 1 2.901 0.004 . 2 . . . A 7 LYS HE2 . 17500 1 60 . 1 1 7 7 LYS HE3 H 1 2.901 0.004 . 2 . . . A 7 LYS HE3 . 17500 1 61 . 1 1 8 8 ILE H H 1 7.761 0.002 . 1 . . . A 8 ILE H . 17500 1 62 . 1 1 8 8 ILE HA H 1 3.771 0.002 . 1 . . . A 8 ILE HA . 17500 1 63 . 1 1 8 8 ILE HB H 1 1.967 0.003 . 1 . . . A 8 ILE HB . 17500 1 64 . 1 1 8 8 ILE HG12 H 1 1.692 0.003 . 2 . . . A 8 ILE HG12 . 17500 1 65 . 1 1 8 8 ILE HG13 H 1 1.114 0.006 . 2 . . . A 8 ILE HG13 . 17500 1 66 . 1 1 8 8 ILE HG21 H 1 0.886 0.008 . 1 . . . A 8 ILE HG21 . 17500 1 67 . 1 1 8 8 ILE HG22 H 1 0.886 0.008 . 1 . . . A 8 ILE HG22 . 17500 1 68 . 1 1 8 8 ILE HG23 H 1 0.886 0.008 . 1 . . . A 8 ILE HG23 . 17500 1 69 . 1 1 8 8 ILE HD11 H 1 0.810 0.002 . 1 . . . A 8 ILE HD11 . 17500 1 70 . 1 1 8 8 ILE HD12 H 1 0.810 0.002 . 1 . . . A 8 ILE HD12 . 17500 1 71 . 1 1 8 8 ILE HD13 H 1 0.810 0.002 . 1 . . . A 8 ILE HD13 . 17500 1 72 . 1 1 9 9 GLU H H 1 8.101 0.003 . 1 . . . A 9 GLU H . 17500 1 73 . 1 1 9 9 GLU HA H 1 3.857 0.006 . 1 . . . A 9 GLU HA . 17500 1 74 . 1 1 9 9 GLU HB2 H 1 2.283 0.005 . 2 . . . A 9 GLU HB2 . 17500 1 75 . 1 1 9 9 GLU HB3 H 1 2.172 0.005 . 2 . . . A 9 GLU HB3 . 17500 1 76 . 1 1 9 9 GLU HG2 H 1 2.055 0.006 . 2 . . . A 9 GLU HG2 . 17500 1 77 . 1 1 9 9 GLU HG3 H 1 2.055 0.006 . 2 . . . A 9 GLU HG3 . 17500 1 78 . 1 1 10 10 LYS H H 1 7.664 0.002 . 1 . . . A 10 LYS H . 17500 1 79 . 1 1 10 10 LYS HA H 1 4.071 0.010 . 1 . . . A 10 LYS HA . 17500 1 80 . 1 1 10 10 LYS HB2 H 1 1.951 0.012 . 2 . . . A 10 LYS HB2 . 17500 1 81 . 1 1 10 10 LYS HB3 H 1 1.951 0.012 . 2 . . . A 10 LYS HB3 . 17500 1 82 . 1 1 10 10 LYS HG2 H 1 1.535 0.006 . 2 . . . A 10 LYS HG2 . 17500 1 83 . 1 1 10 10 LYS HG3 H 1 1.449 0.003 . 2 . . . A 10 LYS HG3 . 17500 1 84 . 1 1 10 10 LYS HD2 H 1 1.687 0.003 . 2 . . . A 10 LYS HD2 . 17500 1 85 . 1 1 10 10 LYS HD3 H 1 1.687 0.003 . 2 . . . A 10 LYS HD3 . 17500 1 86 . 1 1 10 10 LYS HE2 H 1 2.979 0.003 . 2 . . . A 10 LYS HE2 . 17500 1 87 . 1 1 10 10 LYS HE3 H 1 2.979 0.003 . 2 . . . A 10 LYS HE3 . 17500 1 88 . 1 1 11 11 VAL H H 1 7.840 0.003 . 1 . . . A 11 VAL H . 17500 1 89 . 1 1 11 11 VAL HA H 1 3.885 0.004 . 1 . . . A 11 VAL HA . 17500 1 90 . 1 1 11 11 VAL HB H 1 2.192 0.007 . 1 . . . A 11 VAL HB . 17500 1 91 . 1 1 11 11 VAL HG11 H 1 1.058 0.009 . 2 . . . A 11 VAL HG11 . 17500 1 92 . 1 1 11 11 VAL HG12 H 1 1.058 0.009 . 2 . . . A 11 VAL HG12 . 17500 1 93 . 1 1 11 11 VAL HG13 H 1 1.058 0.009 . 2 . . . A 11 VAL HG13 . 17500 1 94 . 1 1 11 11 VAL HG21 H 1 0.943 0.002 . 2 . . . A 11 VAL HG21 . 17500 1 95 . 1 1 11 11 VAL HG22 H 1 0.943 0.002 . 2 . . . A 11 VAL HG22 . 17500 1 96 . 1 1 11 11 VAL HG23 H 1 0.943 0.002 . 2 . . . A 11 VAL HG23 . 17500 1 97 . 1 1 12 12 GLY H H 1 8.591 0.002 . 1 . . . A 12 GLY H . 17500 1 98 . 1 1 12 12 GLY HA2 H 1 3.728 0.011 . 2 . . . A 12 GLY HA2 . 17500 1 99 . 1 1 12 12 GLY HA3 H 1 3.728 0.011 . 2 . . . A 12 GLY HA3 . 17500 1 100 . 1 1 13 13 ARG H H 1 8.254 0.004 . 1 . . . A 13 ARG H . 17500 1 101 . 1 1 13 13 ARG HA H 1 3.982 0.005 . 1 . . . A 13 ARG HA . 17500 1 102 . 1 1 13 13 ARG HB2 H 1 1.916 0.006 . 2 . . . A 13 ARG HB2 . 17500 1 103 . 1 1 13 13 ARG HB3 H 1 1.754 0.007 . 2 . . . A 13 ARG HB3 . 17500 1 104 . 1 1 13 13 ARG HG2 H 1 1.667 0.005 . 2 . . . A 13 ARG HG2 . 17500 1 105 . 1 1 13 13 ARG HG3 H 1 1.667 0.005 . 2 . . . A 13 ARG HG3 . 17500 1 106 . 1 1 13 13 ARG HD2 H 1 3.208 0.016 . 2 . . . A 13 ARG HD2 . 17500 1 107 . 1 1 13 13 ARG HD3 H 1 3.208 0.016 . 2 . . . A 13 ARG HD3 . 17500 1 108 . 1 1 13 13 ARG HE H 1 7.588 0.003 . 1 . . . A 13 ARG HE . 17500 1 109 . 1 1 14 14 ASN H H 1 8.060 0.002 . 1 . . . A 14 ASN H . 17500 1 110 . 1 1 14 14 ASN HA H 1 4.577 0.003 . 1 . . . A 14 ASN HA . 17500 1 111 . 1 1 14 14 ASN HB2 H 1 2.967 0.003 . 2 . . . A 14 ASN HB2 . 17500 1 112 . 1 1 14 14 ASN HB3 H 1 2.765 0.008 . 2 . . . A 14 ASN HB3 . 17500 1 113 . 1 1 14 14 ASN HD21 H 1 6.953 0.006 . 2 . . . A 14 ASN HD21 . 17500 1 114 . 1 1 14 14 ASN HD22 H 1 7.681 0.001 . 2 . . . A 14 ASN HD22 . 17500 1 115 . 1 1 15 15 VAL H H 1 8.252 0.004 . 1 . . . A 15 VAL H . 17500 1 116 . 1 1 15 15 VAL HA H 1 3.838 0.011 . 1 . . . A 15 VAL HA . 17500 1 117 . 1 1 15 15 VAL HB H 1 2.221 0.012 . 1 . . . A 15 VAL HB . 17500 1 118 . 1 1 15 15 VAL HG11 H 1 1.023 0.002 . 2 . . . A 15 VAL HG11 . 17500 1 119 . 1 1 15 15 VAL HG12 H 1 1.023 0.002 . 2 . . . A 15 VAL HG12 . 17500 1 120 . 1 1 15 15 VAL HG13 H 1 1.023 0.002 . 2 . . . A 15 VAL HG13 . 17500 1 121 . 1 1 15 15 VAL HG21 H 1 0.926 0.004 . 2 . . . A 15 VAL HG21 . 17500 1 122 . 1 1 15 15 VAL HG22 H 1 0.926 0.004 . 2 . . . A 15 VAL HG22 . 17500 1 123 . 1 1 15 15 VAL HG23 H 1 0.926 0.004 . 2 . . . A 15 VAL HG23 . 17500 1 124 . 1 1 16 16 ARG H H 1 8.244 0.004 . 1 . . . A 16 ARG H . 17500 1 125 . 1 1 16 16 ARG HA H 1 3.888 0.002 . 1 . . . A 16 ARG HA . 17500 1 126 . 1 1 16 16 ARG HB2 H 1 2.040 0.004 . 2 . . . A 16 ARG HB2 . 17500 1 127 . 1 1 16 16 ARG HB3 H 1 1.845 0.005 . 2 . . . A 16 ARG HB3 . 17500 1 128 . 1 1 16 16 ARG HG2 H 1 1.718 0.010 . 2 . . . A 16 ARG HG2 . 17500 1 129 . 1 1 16 16 ARG HG3 H 1 1.610 0.007 . 2 . . . A 16 ARG HG3 . 17500 1 130 . 1 1 16 16 ARG HD2 H 1 3.180 0.002 . 2 . . . A 16 ARG HD2 . 17500 1 131 . 1 1 16 16 ARG HD3 H 1 3.180 0.002 . 2 . . . A 16 ARG HD3 . 17500 1 132 . 1 1 16 16 ARG HE H 1 7.535 0.002 . 1 . . . A 16 ARG HE . 17500 1 133 . 1 1 17 17 ASP H H 1 8.288 0.001 . 1 . . . A 17 ASP H . 17500 1 134 . 1 1 17 17 ASP HA H 1 4.495 0.003 . 1 . . . A 17 ASP HA . 17500 1 135 . 1 1 17 17 ASP HB2 H 1 2.706 0.016 . 2 . . . A 17 ASP HB2 . 17500 1 136 . 1 1 17 17 ASP HB3 H 1 2.706 0.016 . 2 . . . A 17 ASP HB3 . 17500 1 137 . 1 1 18 18 GLY H H 1 7.989 0.002 . 1 . . . A 18 GLY H . 17500 1 138 . 1 1 18 18 GLY HA2 H 1 3.937 0.002 . 2 . . . A 18 GLY HA2 . 17500 1 139 . 1 1 18 18 GLY HA3 H 1 3.832 0.002 . 2 . . . A 18 GLY HA3 . 17500 1 140 . 1 1 19 19 ILE H H 1 8.024 0.001 . 1 . . . A 19 ILE H . 17500 1 141 . 1 1 19 19 ILE HA H 1 3.882 0.003 . 1 . . . A 19 ILE HA . 17500 1 142 . 1 1 19 19 ILE HB H 1 1.971 0.006 . 1 . . . A 19 ILE HB . 17500 1 143 . 1 1 19 19 ILE HG12 H 1 1.680 0.005 . 2 . . . A 19 ILE HG12 . 17500 1 144 . 1 1 19 19 ILE HG13 H 1 1.178 0.014 . 2 . . . A 19 ILE HG13 . 17500 1 145 . 1 1 19 19 ILE HG21 H 1 0.898 0.003 . 1 . . . A 19 ILE HG21 . 17500 1 146 . 1 1 19 19 ILE HG22 H 1 0.898 0.003 . 1 . . . A 19 ILE HG22 . 17500 1 147 . 1 1 19 19 ILE HG23 H 1 0.898 0.003 . 1 . . . A 19 ILE HG23 . 17500 1 148 . 1 1 19 19 ILE HD11 H 1 0.824 0.004 . 1 . . . A 19 ILE HD11 . 17500 1 149 . 1 1 19 19 ILE HD12 H 1 0.824 0.004 . 1 . . . A 19 ILE HD12 . 17500 1 150 . 1 1 19 19 ILE HD13 H 1 0.824 0.004 . 1 . . . A 19 ILE HD13 . 17500 1 151 . 1 1 20 20 ILE H H 1 7.709 0.005 . 1 . . . A 20 ILE H . 17500 1 152 . 1 1 20 20 ILE HA H 1 3.973 0.007 . 1 . . . A 20 ILE HA . 17500 1 153 . 1 1 20 20 ILE HB H 1 1.900 0.000 . 1 . . . A 20 ILE HB . 17500 1 154 . 1 1 20 20 ILE HG12 H 1 1.579 0.003 . 2 . . . A 20 ILE HG12 . 17500 1 155 . 1 1 20 20 ILE HG13 H 1 1.579 0.003 . 2 . . . A 20 ILE HG13 . 17500 1 156 . 1 1 20 20 ILE HG21 H 1 1.215 0.010 . 1 . . . A 20 ILE HG21 . 17500 1 157 . 1 1 20 20 ILE HG22 H 1 1.215 0.010 . 1 . . . A 20 ILE HG22 . 17500 1 158 . 1 1 20 20 ILE HG23 H 1 1.215 0.010 . 1 . . . A 20 ILE HG23 . 17500 1 159 . 1 1 20 20 ILE HD11 H 1 0.907 0.013 . 1 . . . A 20 ILE HD11 . 17500 1 160 . 1 1 20 20 ILE HD12 H 1 0.907 0.013 . 1 . . . A 20 ILE HD12 . 17500 1 161 . 1 1 20 20 ILE HD13 H 1 0.907 0.013 . 1 . . . A 20 ILE HD13 . 17500 1 162 . 1 1 21 21 LYS H H 1 7.954 0.004 . 1 . . . A 21 LYS H . 17500 1 163 . 1 1 21 21 LYS HA H 1 4.256 0.006 . 1 . . . A 21 LYS HA . 17500 1 164 . 1 1 21 21 LYS HB2 H 1 1.909 0.004 . 2 . . . A 21 LYS HB2 . 17500 1 165 . 1 1 21 21 LYS HB3 H 1 1.831 0.006 . 2 . . . A 21 LYS HB3 . 17500 1 166 . 1 1 21 21 LYS HG2 H 1 1.504 0.007 . 2 . . . A 21 LYS HG2 . 17500 1 167 . 1 1 21 21 LYS HG3 H 1 1.504 0.007 . 2 . . . A 21 LYS HG3 . 17500 1 168 . 1 1 21 21 LYS HD2 H 1 1.675 0.002 . 2 . . . A 21 LYS HD2 . 17500 1 169 . 1 1 21 21 LYS HD3 H 1 1.675 0.002 . 2 . . . A 21 LYS HD3 . 17500 1 170 . 1 1 21 21 LYS HE2 H 1 2.983 0.001 . 2 . . . A 21 LYS HE2 . 17500 1 171 . 1 1 21 21 LYS HE3 H 1 2.983 0.001 . 2 . . . A 21 LYS HE3 . 17500 1 172 . 1 1 22 22 ALA H H 1 8.056 0.003 . 1 . . . A 22 ALA H . 17500 1 173 . 1 1 22 22 ALA HA H 1 4.265 0.003 . 1 . . . A 22 ALA HA . 17500 1 174 . 1 1 22 22 ALA HB1 H 1 1.442 0.002 . 1 . . . A 22 ALA HB1 . 17500 1 175 . 1 1 22 22 ALA HB2 H 1 1.442 0.002 . 1 . . . A 22 ALA HB2 . 17500 1 176 . 1 1 22 22 ALA HB3 H 1 1.442 0.002 . 1 . . . A 22 ALA HB3 . 17500 1 177 . 1 1 23 23 GLY H H 1 8.168 0.002 . 1 . . . A 23 GLY H . 17500 1 178 . 1 1 23 23 GLY HA2 H 1 4.123 0.002 . 2 . . . A 23 GLY HA2 . 17500 1 179 . 1 1 23 23 GLY HA3 H 1 3.938 0.003 . 2 . . . A 23 GLY HA3 . 17500 1 180 . 1 1 24 24 PRO HA H 1 4.392 0.002 . 1 . . . A 24 PRO HA . 17500 1 181 . 1 1 24 24 PRO HB2 H 1 2.061 0.002 . 2 . . . A 24 PRO HB2 . 17500 1 182 . 1 1 24 24 PRO HB3 H 1 2.354 0.004 . 2 . . . A 24 PRO HB3 . 17500 1 183 . 1 1 24 24 PRO HG2 H 1 1.985 0.001 . 2 . . . A 24 PRO HG2 . 17500 1 184 . 1 1 24 24 PRO HG3 H 1 1.899 0.005 . 2 . . . A 24 PRO HG3 . 17500 1 185 . 1 1 24 24 PRO HD2 H 1 3.675 0.009 . 2 . . . A 24 PRO HD2 . 17500 1 186 . 1 1 24 24 PRO HD3 H 1 3.675 0.009 . 2 . . . A 24 PRO HD3 . 17500 1 187 . 1 1 25 25 ALA H H 1 8.092 0.001 . 1 . . . A 25 ALA H . 17500 1 188 . 1 1 25 25 ALA HA H 1 4.197 0.008 . 1 . . . A 25 ALA HA . 17500 1 189 . 1 1 25 25 ALA HB1 H 1 1.454 0.003 . 1 . . . A 25 ALA HB1 . 17500 1 190 . 1 1 25 25 ALA HB2 H 1 1.454 0.003 . 1 . . . A 25 ALA HB2 . 17500 1 191 . 1 1 25 25 ALA HB3 H 1 1.454 0.003 . 1 . . . A 25 ALA HB3 . 17500 1 192 . 1 1 26 26 VAL H H 1 7.794 0.001 . 1 . . . A 26 VAL H . 17500 1 193 . 1 1 26 26 VAL HA H 1 3.937 0.004 . 1 . . . A 26 VAL HA . 17500 1 194 . 1 1 26 26 VAL HB H 1 2.199 0.003 . 1 . . . A 26 VAL HB . 17500 1 195 . 1 1 26 26 VAL HG11 H 1 1.043 0.002 . 2 . . . A 26 VAL HG11 . 17500 1 196 . 1 1 26 26 VAL HG12 H 1 1.043 0.002 . 2 . . . A 26 VAL HG12 . 17500 1 197 . 1 1 26 26 VAL HG13 H 1 1.043 0.002 . 2 . . . A 26 VAL HG13 . 17500 1 198 . 1 1 26 26 VAL HG21 H 1 0.945 0.004 . 2 . . . A 26 VAL HG21 . 17500 1 199 . 1 1 26 26 VAL HG22 H 1 0.945 0.004 . 2 . . . A 26 VAL HG22 . 17500 1 200 . 1 1 26 26 VAL HG23 H 1 0.945 0.004 . 2 . . . A 26 VAL HG23 . 17500 1 201 . 1 1 27 27 ALA H H 1 7.986 0.007 . 1 . . . A 27 ALA H . 17500 1 202 . 1 1 27 27 ALA HA H 1 4.213 0.004 . 1 . . . A 27 ALA HA . 17500 1 203 . 1 1 27 27 ALA HB1 H 1 1.457 0.002 . 1 . . . A 27 ALA HB1 . 17500 1 204 . 1 1 27 27 ALA HB2 H 1 1.457 0.002 . 1 . . . A 27 ALA HB2 . 17500 1 205 . 1 1 27 27 ALA HB3 H 1 1.457 0.002 . 1 . . . A 27 ALA HB3 . 17500 1 206 . 1 1 28 28 VAL H H 1 7.968 0.003 . 1 . . . A 28 VAL H . 17500 1 207 . 1 1 28 28 VAL HA H 1 3.768 0.003 . 1 . . . A 28 VAL HA . 17500 1 208 . 1 1 28 28 VAL HB H 1 2.155 0.008 . 1 . . . A 28 VAL HB . 17500 1 209 . 1 1 28 28 VAL HG11 H 1 1.022 0.003 . 2 . . . A 28 VAL HG11 . 17500 1 210 . 1 1 28 28 VAL HG12 H 1 1.022 0.003 . 2 . . . A 28 VAL HG12 . 17500 1 211 . 1 1 28 28 VAL HG13 H 1 1.022 0.003 . 2 . . . A 28 VAL HG13 . 17500 1 212 . 1 1 28 28 VAL HG21 H 1 0.950 0.003 . 2 . . . A 28 VAL HG21 . 17500 1 213 . 1 1 28 28 VAL HG22 H 1 0.950 0.003 . 2 . . . A 28 VAL HG22 . 17500 1 214 . 1 1 28 28 VAL HG23 H 1 0.950 0.003 . 2 . . . A 28 VAL HG23 . 17500 1 215 . 1 1 29 29 VAL H H 1 7.998 0.002 . 1 . . . A 29 VAL H . 17500 1 216 . 1 1 29 29 VAL HA H 1 3.762 0.014 . 1 . . . A 29 VAL HA . 17500 1 217 . 1 1 29 29 VAL HB H 1 2.177 0.008 . 1 . . . A 29 VAL HB . 17500 1 218 . 1 1 29 29 VAL HG11 H 1 1.012 0.014 . 2 . . . A 29 VAL HG11 . 17500 1 219 . 1 1 29 29 VAL HG12 H 1 1.012 0.014 . 2 . . . A 29 VAL HG12 . 17500 1 220 . 1 1 29 29 VAL HG13 H 1 1.012 0.014 . 2 . . . A 29 VAL HG13 . 17500 1 221 . 1 1 29 29 VAL HG21 H 1 0.916 0.016 . 2 . . . A 29 VAL HG21 . 17500 1 222 . 1 1 29 29 VAL HG22 H 1 0.916 0.016 . 2 . . . A 29 VAL HG22 . 17500 1 223 . 1 1 29 29 VAL HG23 H 1 0.916 0.016 . 2 . . . A 29 VAL HG23 . 17500 1 224 . 1 1 30 30 GLY H H 1 8.285 0.002 . 1 . . . A 30 GLY H . 17500 1 225 . 1 1 30 30 GLY HA2 H 1 3.942 0.003 . 2 . . . A 30 GLY HA2 . 17500 1 226 . 1 1 30 30 GLY HA3 H 1 3.839 0.004 . 2 . . . A 30 GLY HA3 . 17500 1 227 . 1 1 31 31 GLN H H 1 7.965 0.002 . 1 . . . A 31 GLN H . 17500 1 228 . 1 1 31 31 GLN HA H 1 4.242 0.004 . 1 . . . A 31 GLN HA . 17500 1 229 . 1 1 31 31 GLN HB2 H 1 2.141 0.007 . 2 . . . A 31 GLN HB2 . 17500 1 230 . 1 1 31 31 GLN HB3 H 1 2.141 0.007 . 2 . . . A 31 GLN HB3 . 17500 1 231 . 1 1 31 31 GLN HG2 H 1 2.410 0.003 . 2 . . . A 31 GLN HG2 . 17500 1 232 . 1 1 31 31 GLN HG3 H 1 2.410 0.003 . 2 . . . A 31 GLN HG3 . 17500 1 233 . 1 1 31 31 GLN HE21 H 1 6.762 0.001 . 2 . . . A 31 GLN HE21 . 17500 1 234 . 1 1 31 31 GLN HE22 H 1 7.413 0.000 . 2 . . . A 31 GLN HE22 . 17500 1 235 . 1 1 32 32 ALA H H 1 8.265 0.005 . 1 . . . A 32 ALA H . 17500 1 236 . 1 1 32 32 ALA HA H 1 4.106 0.020 . 1 . . . A 32 ALA HA . 17500 1 237 . 1 1 32 32 ALA HB1 H 1 1.458 0.007 . 1 . . . A 32 ALA HB1 . 17500 1 238 . 1 1 32 32 ALA HB2 H 1 1.458 0.007 . 1 . . . A 32 ALA HB2 . 17500 1 239 . 1 1 32 32 ALA HB3 H 1 1.458 0.007 . 1 . . . A 32 ALA HB3 . 17500 1 240 . 1 1 33 33 ALA H H 1 8.244 0.002 . 1 . . . A 33 ALA H . 17500 1 241 . 1 1 33 33 ALA HA H 1 4.083 0.011 . 1 . . . A 33 ALA HA . 17500 1 242 . 1 1 33 33 ALA HB1 H 1 1.461 0.005 . 1 . . . A 33 ALA HB1 . 17500 1 243 . 1 1 33 33 ALA HB2 H 1 1.461 0.005 . 1 . . . A 33 ALA HB2 . 17500 1 244 . 1 1 33 33 ALA HB3 H 1 1.461 0.005 . 1 . . . A 33 ALA HB3 . 17500 1 245 . 1 1 34 34 THR H H 1 7.763 0.001 . 1 . . . A 34 THR H . 17500 1 246 . 1 1 34 34 THR HA H 1 4.278 0.005 . 1 . . . A 34 THR HA . 17500 1 247 . 1 1 34 34 THR HB H 1 4.066 0.002 . 1 . . . A 34 THR HB . 17500 1 248 . 1 1 34 34 THR HG21 H 1 1.256 0.002 . 1 . . . A 34 THR HG21 . 17500 1 249 . 1 1 34 34 THR HG22 H 1 1.256 0.002 . 1 . . . A 34 THR HG22 . 17500 1 250 . 1 1 34 34 THR HG23 H 1 1.256 0.002 . 1 . . . A 34 THR HG23 . 17500 1 251 . 1 1 35 35 VAL H H 1 7.738 0.001 . 1 . . . A 35 VAL H . 17500 1 252 . 1 1 35 35 VAL HA H 1 3.940 0.007 . 1 . . . A 35 VAL HA . 17500 1 253 . 1 1 35 35 VAL HB H 1 2.191 0.006 . 1 . . . A 35 VAL HB . 17500 1 254 . 1 1 35 35 VAL HG11 H 1 1.033 0.006 . 2 . . . A 35 VAL HG11 . 17500 1 255 . 1 1 35 35 VAL HG12 H 1 1.033 0.006 . 2 . . . A 35 VAL HG12 . 17500 1 256 . 1 1 35 35 VAL HG13 H 1 1.033 0.006 . 2 . . . A 35 VAL HG13 . 17500 1 257 . 1 1 35 35 VAL HG21 H 1 0.944 0.001 . 2 . . . A 35 VAL HG21 . 17500 1 258 . 1 1 35 35 VAL HG22 H 1 0.944 0.001 . 2 . . . A 35 VAL HG22 . 17500 1 259 . 1 1 35 35 VAL HG23 H 1 0.944 0.001 . 2 . . . A 35 VAL HG23 . 17500 1 260 . 1 1 36 36 VAL H H 1 7.796 0.003 . 1 . . . A 36 VAL H . 17500 1 261 . 1 1 36 36 VAL HA H 1 3.935 0.006 . 1 . . . A 36 VAL HA . 17500 1 262 . 1 1 36 36 VAL HB H 1 2.136 0.003 . 1 . . . A 36 VAL HB . 17500 1 263 . 1 1 36 36 VAL HG11 H 1 0.983 0.003 . 2 . . . A 36 VAL HG11 . 17500 1 264 . 1 1 36 36 VAL HG12 H 1 0.983 0.003 . 2 . . . A 36 VAL HG12 . 17500 1 265 . 1 1 36 36 VAL HG13 H 1 0.983 0.003 . 2 . . . A 36 VAL HG13 . 17500 1 266 . 1 1 36 36 VAL HG21 H 1 0.947 0.003 . 2 . . . A 36 VAL HG21 . 17500 1 267 . 1 1 36 36 VAL HG22 H 1 0.947 0.003 . 2 . . . A 36 VAL HG22 . 17500 1 268 . 1 1 36 36 VAL HG23 H 1 0.947 0.003 . 2 . . . A 36 VAL HG23 . 17500 1 269 . 1 1 37 37 LYS H H 1 7.898 0.002 . 1 . . . A 37 LYS H . 17500 1 270 . 1 1 37 37 LYS HA H 1 4.167 0.002 . 1 . . . A 37 LYS HA . 17500 1 271 . 1 1 37 37 LYS HB2 H 1 1.859 0.008 . 2 . . . A 37 LYS HB2 . 17500 1 272 . 1 1 37 37 LYS HB3 H 1 1.805 0.011 . 2 . . . A 37 LYS HB3 . 17500 1 273 . 1 1 37 37 LYS HG2 H 1 1.528 0.005 . 2 . . . A 37 LYS HG2 . 17500 1 274 . 1 1 37 37 LYS HG3 H 1 1.471 0.027 . 2 . . . A 37 LYS HG3 . 17500 1 275 . 1 1 37 37 LYS HD2 H 1 1.670 0.003 . 2 . . . A 37 LYS HD2 . 17500 1 276 . 1 1 37 37 LYS HD3 H 1 1.670 0.003 . 2 . . . A 37 LYS HD3 . 17500 1 277 . 1 1 37 37 LYS HE2 H 1 2.958 0.012 . 2 . . . A 37 LYS HE2 . 17500 1 278 . 1 1 37 37 LYS HE3 H 1 2.958 0.012 . 2 . . . A 37 LYS HE3 . 17500 1 stop_ save_