################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31223 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 31223 1 2 '2D 1H-1H COSY' . . . 31223 1 3 '2D 1H-1H NOESY' . . . 31223 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 LEU HA H 1 4.256 0.001 . 1 . . . . A 1 LEU HA . 31223 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.823 0.000 . 2 . . . . A 1 LEU HB2 . 31223 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.823 0.000 . 2 . . . . A 1 LEU HB3 . 31223 1 4 . 1 . 1 1 1 LEU HG H 1 1.831 0.000 . 1 . . . . A 1 LEU HG . 31223 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.931 0.000 . 2 . . . . A 1 LEU HD11 . 31223 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.931 0.000 . 2 . . . . A 1 LEU HD12 . 31223 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.931 0.000 . 2 . . . . A 1 LEU HD13 . 31223 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.931 0.000 . 2 . . . . A 1 LEU HD21 . 31223 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.931 0.000 . 2 . . . . A 1 LEU HD22 . 31223 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.931 0.000 . 2 . . . . A 1 LEU HD23 . 31223 1 11 . 1 . 1 2 2 SER H H 1 9.773 0.000 . 1 . . . . A 2 SER H . 31223 1 12 . 1 . 1 2 2 SER HA H 1 4.627 0.001 . 1 . . . . A 2 SER HA . 31223 1 13 . 1 . 1 2 2 SER HB2 H 1 4.421 0.000 . 2 . . . . A 2 SER HB2 . 31223 1 14 . 1 . 1 2 2 SER HB3 H 1 4.115 0.002 . 2 . . . . A 2 SER HB3 . 31223 1 15 . 1 . 1 3 3 ASP H H 1 9.277 0.000 . 1 . . . . A 3 ASP H . 31223 1 16 . 1 . 1 3 3 ASP HA H 1 4.407 0.007 . 1 . . . . A 3 ASP HA . 31223 1 17 . 1 . 1 3 3 ASP HB2 H 1 2.730 0.000 . 2 . . . . A 3 ASP HB2 . 31223 1 18 . 1 . 1 4 4 GLU H H 1 8.886 0.000 . 1 . . . . A 4 GLU H . 31223 1 19 . 1 . 1 4 4 GLU HA H 1 4.111 0.001 . 1 . . . . A 4 GLU HA . 31223 1 20 . 1 . 1 4 4 GLU HB2 H 1 2.029 0.000 . 2 . . . . A 4 GLU HB2 . 31223 1 21 . 1 . 1 4 4 GLU HB3 H 1 2.029 0.000 . 2 . . . . A 4 GLU HB3 . 31223 1 22 . 1 . 1 4 4 GLU HG2 H 1 2.344 0.000 . 2 . . . . A 4 GLU HG2 . 31223 1 23 . 1 . 1 5 5 ASP H H 1 8.074 0.001 . 1 . . . . A 5 ASP H . 31223 1 24 . 1 . 1 5 5 ASP HA H 1 4.511 0.003 . 1 . . . . A 5 ASP HA . 31223 1 25 . 1 . 1 5 5 ASP HB2 H 1 2.653 0.000 . 2 . . . . A 5 ASP HB2 . 31223 1 26 . 1 . 1 6 6 PHE H H 1 8.822 0.000 . 1 . . . . A 6 PHE H . 31223 1 27 . 1 . 1 6 6 PHE HA H 1 3.882 0.003 . 1 . . . . A 6 PHE HA . 31223 1 28 . 1 . 1 6 6 PHE HB2 H 1 3.400 0.001 . 2 . . . . A 6 PHE HB2 . 31223 1 29 . 1 . 1 6 6 PHE HB3 H 1 3.006 0.001 . 2 . . . . A 6 PHE HB3 . 31223 1 30 . 1 . 1 6 6 PHE HD1 H 1 7.160 0.000 . 3 . . . . A 6 PHE HD1 . 31223 1 31 . 1 . 1 6 6 PHE HD2 H 1 7.160 0.000 . 3 . . . . A 6 PHE HD2 . 31223 1 32 . 1 . 1 6 6 PHE HE1 H 1 6.578 0.002 . 3 . . . . A 6 PHE HE1 . 31223 1 33 . 1 . 1 6 6 PHE HE2 H 1 6.578 0.002 . 3 . . . . A 6 PHE HE2 . 31223 1 34 . 1 . 1 6 6 PHE HZ H 1 5.624 0.000 . 1 . . . . A 6 PHE HZ . 31223 1 35 . 1 . 1 7 7 LYS H H 1 7.851 0.001 . 1 . . . . A 7 LYS H . 31223 1 36 . 1 . 1 7 7 LYS HA H 1 4.361 0.001 . 1 . . . . A 7 LYS HA . 31223 1 37 . 1 . 1 7 7 LYS HB2 H 1 1.927 0.000 . 2 . . . . A 7 LYS HB2 . 31223 1 38 . 1 . 1 7 7 LYS HB3 H 1 1.895 0.000 . 2 . . . . A 7 LYS HB3 . 31223 1 39 . 1 . 1 7 7 LYS HG2 H 1 1.372 0.000 . 2 . . . . A 7 LYS HG2 . 31223 1 40 . 1 . 1 7 7 LYS HG3 H 1 1.285 0.000 . 2 . . . . A 7 LYS HG3 . 31223 1 41 . 1 . 1 7 7 LYS HD2 H 1 1.631 0.000 . 2 . . . . A 7 LYS HD2 . 31223 1 42 . 1 . 1 7 7 LYS HD3 H 1 1.631 0.000 . 2 . . . . A 7 LYS HD3 . 31223 1 43 . 1 . 1 7 7 LYS HE2 H 1 2.921 0.002 . 2 . . . . A 7 LYS HE2 . 31223 1 44 . 1 . 1 7 7 LYS HE3 H 1 2.921 0.002 . 2 . . . . A 7 LYS HE3 . 31223 1 45 . 1 . 1 8 8 ALA H H 1 7.749 0.001 . 1 . . . . A 8 ALA H . 31223 1 46 . 1 . 1 8 8 ALA HA H 1 4.092 0.003 . 1 . . . . A 8 ALA HA . 31223 1 47 . 1 . 1 8 8 ALA HB1 H 1 1.531 0.002 . 1 . . . . A 8 ALA HB1 . 31223 1 48 . 1 . 1 8 8 ALA HB2 H 1 1.531 0.002 . 1 . . . . A 8 ALA HB2 . 31223 1 49 . 1 . 1 8 8 ALA HB3 H 1 1.531 0.002 . 1 . . . . A 8 ALA HB3 . 31223 1 50 . 1 . 1 9 9 VAL H H 1 7.929 0.001 . 1 . . . . A 9 VAL H . 31223 1 51 . 1 . 1 9 9 VAL HA H 1 3.553 0.001 . 1 . . . . A 9 VAL HA . 31223 1 52 . 1 . 1 9 9 VAL HB H 1 1.489 0.002 . 1 . . . . A 9 VAL HB . 31223 1 53 . 1 . 1 9 9 VAL HG11 H 1 -0.111 0.001 . 2 . . . . A 9 VAL HG11 . 31223 1 54 . 1 . 1 9 9 VAL HG12 H 1 -0.111 0.001 . 2 . . . . A 9 VAL HG12 . 31223 1 55 . 1 . 1 9 9 VAL HG13 H 1 -0.111 0.001 . 2 . . . . A 9 VAL HG13 . 31223 1 56 . 1 . 1 9 9 VAL HG21 H 1 0.790 0.000 . 2 . . . . A 9 VAL HG21 . 31223 1 57 . 1 . 1 9 9 VAL HG22 H 1 0.790 0.000 . 2 . . . . A 9 VAL HG22 . 31223 1 58 . 1 . 1 9 9 VAL HG23 H 1 0.790 0.000 . 2 . . . . A 9 VAL HG23 . 31223 1 59 . 1 . 1 10 10 PHE H H 1 8.330 0.001 . 1 . . . . A 10 PHE H . 31223 1 60 . 1 . 1 10 10 PHE HA H 1 4.317 0.000 . 1 . . . . A 10 PHE HA . 31223 1 61 . 1 . 1 10 10 PHE HB2 H 1 3.008 0.000 . 2 . . . . A 10 PHE HB2 . 31223 1 62 . 1 . 1 10 10 PHE HB3 H 1 2.481 0.001 . 2 . . . . A 10 PHE HB3 . 31223 1 63 . 1 . 1 10 10 PHE HD1 H 1 6.407 0.001 . 3 . . . . A 10 PHE HD1 . 31223 1 64 . 1 . 1 10 10 PHE HD2 H 1 6.407 0.001 . 3 . . . . A 10 PHE HD2 . 31223 1 65 . 1 . 1 10 10 PHE HE1 H 1 6.631 0.001 . 3 . . . . A 10 PHE HE1 . 31223 1 66 . 1 . 1 10 10 PHE HE2 H 1 6.631 0.001 . 3 . . . . A 10 PHE HE2 . 31223 1 67 . 1 . 1 10 10 PHE HZ H 1 6.809 0.001 . 1 . . . . A 10 PHE HZ . 31223 1 68 . 1 . 1 11 11 GLY H H 1 8.273 0.000 . 1 . . . . A 11 GLY H . 31223 1 69 . 1 . 1 11 11 GLY HA2 H 1 3.929 0.002 . 2 . . . . A 11 GLY HA2 . 31223 1 70 . 1 . 1 12 12 NLE H H 1 7.541 0.001 . 1 . . . . A 12 NLE H . 31223 1 71 . 1 . 1 12 12 NLE HA H 1 4.771 0.002 . 1 . . . . A 12 NLE HA . 31223 1 72 . 1 . 1 12 12 NLE HB2 H 1 1.788 0.005 . 2 . . . . A 12 NLE HB2 . 31223 1 73 . 1 . 1 12 12 NLE HB3 H 1 2.050 0.001 . 2 . . . . A 12 NLE HB3 . 31223 1 74 . 1 . 1 12 12 NLE HD2 H 1 1.265 0.001 . 2 . . . . A 12 NLE HD2 . 31223 1 75 . 1 . 1 12 12 NLE HD3 H 1 1.396 0.000 . 2 . . . . A 12 NLE HD3 . 31223 1 76 . 1 . 1 12 12 NLE HE1 H 1 0.900 0.000 . 1 . . . . A 12 NLE HE1 . 31223 1 77 . 1 . 1 12 12 NLE HE2 H 1 0.900 0.000 . 1 . . . . A 12 NLE HE2 . 31223 1 78 . 1 . 1 12 12 NLE HE3 H 1 0.900 0.000 . 1 . . . . A 12 NLE HE3 . 31223 1 79 . 1 . 1 12 12 NLE HG2 H 1 1.264 0.000 . 2 . . . . A 12 NLE HG2 . 31223 1 80 . 1 . 1 12 12 NLE HG3 H 1 1.544 0.002 . 2 . . . . A 12 NLE HG3 . 31223 1 81 . 1 . 1 13 13 THR H H 1 8.073 0.001 . 1 . . . . A 13 THR H . 31223 1 82 . 1 . 1 13 13 THR HA H 1 4.518 0.001 . 1 . . . . A 13 THR HA . 31223 1 83 . 1 . 1 13 13 THR HB H 1 4.707 0.000 . 1 . . . . A 13 THR HB . 31223 1 84 . 1 . 1 13 13 THR HG1 H 1 5.307 0.000 . 1 . . . . A 13 THR HG1 . 31223 1 85 . 1 . 1 13 13 THR HG21 H 1 1.367 0.001 . 1 . . . . A 13 THR HG21 . 31223 1 86 . 1 . 1 13 13 THR HG22 H 1 1.367 0.001 . 1 . . . . A 13 THR HG22 . 31223 1 87 . 1 . 1 13 13 THR HG23 H 1 1.367 0.001 . 1 . . . . A 13 THR HG23 . 31223 1 88 . 1 . 1 14 14 ARG H H 1 8.788 0.000 . 1 . . . . A 14 ARG H . 31223 1 89 . 1 . 1 14 14 ARG HA H 1 3.201 0.001 . 1 . . . . A 14 ARG HA . 31223 1 90 . 1 . 1 14 14 ARG HB2 H 1 1.341 0.000 . 2 . . . . A 14 ARG HB2 . 31223 1 91 . 1 . 1 14 14 ARG HB3 H 1 1.191 0.000 . 2 . . . . A 14 ARG HB3 . 31223 1 92 . 1 . 1 14 14 ARG HG2 H 1 0.854 0.001 . 2 . . . . A 14 ARG HG2 . 31223 1 93 . 1 . 1 14 14 ARG HG3 H 1 0.542 0.001 . 2 . . . . A 14 ARG HG3 . 31223 1 94 . 1 . 1 14 14 ARG HD2 H 1 2.869 0.000 . 2 . . . . A 14 ARG HD2 . 31223 1 95 . 1 . 1 14 14 ARG HD3 H 1 2.765 0.000 . 2 . . . . A 14 ARG HD3 . 31223 1 96 . 1 . 1 14 14 ARG HE H 1 7.075 0.001 . 1 . . . . A 14 ARG HE . 31223 1 97 . 1 . 1 15 15 SER H H 1 8.267 0.001 . 1 . . . . A 15 SER H . 31223 1 98 . 1 . 1 15 15 SER HA H 1 4.082 0.000 . 1 . . . . A 15 SER HA . 31223 1 99 . 1 . 1 15 15 SER HB2 H 1 3.792 0.000 . 2 . . . . A 15 SER HB2 . 31223 1 100 . 1 . 1 15 15 SER HB3 H 1 3.755 0.001 . 2 . . . . A 15 SER HB3 . 31223 1 101 . 1 . 1 15 15 SER HG H 1 4.901 0.000 . 1 . . . . A 15 SER HG . 31223 1 102 . 1 . 1 16 16 ALA H H 1 7.726 0.001 . 1 . . . . A 16 ALA H . 31223 1 103 . 1 . 1 16 16 ALA HA H 1 4.099 0.003 . 1 . . . . A 16 ALA HA . 31223 1 104 . 1 . 1 16 16 ALA HB1 H 1 1.492 0.001 . 1 . . . . A 16 ALA HB1 . 31223 1 105 . 1 . 1 16 16 ALA HB2 H 1 1.492 0.001 . 1 . . . . A 16 ALA HB2 . 31223 1 106 . 1 . 1 16 16 ALA HB3 H 1 1.492 0.001 . 1 . . . . A 16 ALA HB3 . 31223 1 107 . 1 . 1 17 17 PHE H H 1 8.705 0.000 . 1 . . . . A 17 PHE H . 31223 1 108 . 1 . 1 17 17 PHE HA H 1 3.842 0.001 . 1 . . . . A 17 PHE HA . 31223 1 109 . 1 . 1 17 17 PHE HB2 H 1 3.220 0.003 . 2 . . . . A 17 PHE HB2 . 31223 1 110 . 1 . 1 17 17 PHE HB3 H 1 2.966 0.000 . 2 . . . . A 17 PHE HB3 . 31223 1 111 . 1 . 1 17 17 PHE HD1 H 1 6.887 0.002 . 3 . . . . A 17 PHE HD1 . 31223 1 112 . 1 . 1 17 17 PHE HD2 H 1 6.887 0.002 . 3 . . . . A 17 PHE HD2 . 31223 1 113 . 1 . 1 17 17 PHE HE1 H 1 6.978 0.000 . 3 . . . . A 17 PHE HE1 . 31223 1 114 . 1 . 1 17 17 PHE HE2 H 1 6.978 0.000 . 3 . . . . A 17 PHE HE2 . 31223 1 115 . 1 . 1 17 17 PHE HZ H 1 7.034 0.000 . 1 . . . . A 17 PHE HZ . 31223 1 116 . 1 . 1 18 18 ALA H H 1 7.865 0.001 . 1 . . . . A 18 ALA H . 31223 1 117 . 1 . 1 18 18 ALA HA H 1 3.974 0.003 . 1 . . . . A 18 ALA HA . 31223 1 118 . 1 . 1 18 18 ALA HB1 H 1 1.451 0.001 . 1 . . . . A 18 ALA HB1 . 31223 1 119 . 1 . 1 18 18 ALA HB2 H 1 1.451 0.001 . 1 . . . . A 18 ALA HB2 . 31223 1 120 . 1 . 1 18 18 ALA HB3 H 1 1.451 0.001 . 1 . . . . A 18 ALA HB3 . 31223 1 121 . 1 . 1 19 19 ASN H H 1 7.167 0.002 . 1 . . . . A 19 ASN H . 31223 1 122 . 1 . 1 19 19 ASN HA H 1 4.676 0.000 . 1 . . . . A 19 ASN HA . 31223 1 123 . 1 . 1 19 19 ASN HB2 H 1 2.868 0.000 . 2 . . . . A 19 ASN HB2 . 31223 1 124 . 1 . 1 19 19 ASN HB3 H 1 2.659 0.000 . 2 . . . . A 19 ASN HB3 . 31223 1 125 . 1 . 1 19 19 ASN HD21 H 1 6.863 0.000 . 2 . . . . A 19 ASN HD21 . 31223 1 126 . 1 . 1 19 19 ASN HD22 H 1 7.524 0.000 . 2 . . . . A 19 ASN HD22 . 31223 1 127 . 1 . 1 20 20 LEU H H 1 7.396 0.001 . 1 . . . . A 20 LEU H . 31223 1 128 . 1 . 1 20 20 LEU HA H 1 4.329 0.001 . 1 . . . . A 20 LEU HA . 31223 1 129 . 1 . 1 20 20 LEU HB2 H 1 1.605 0.001 . 2 . . . . A 20 LEU HB2 . 31223 1 130 . 1 . 1 20 20 LEU HB3 H 1 0.811 0.000 . 2 . . . . A 20 LEU HB3 . 31223 1 131 . 1 . 1 20 20 LEU HG H 1 1.799 0.005 . 1 . . . . A 20 LEU HG . 31223 1 132 . 1 . 1 20 20 LEU HD11 H 1 0.441 0.001 . 2 . . . . A 20 LEU HD11 . 31223 1 133 . 1 . 1 20 20 LEU HD12 H 1 0.441 0.001 . 2 . . . . A 20 LEU HD12 . 31223 1 134 . 1 . 1 20 20 LEU HD13 H 1 0.441 0.001 . 2 . . . . A 20 LEU HD13 . 31223 1 135 . 1 . 1 20 20 LEU HD21 H 1 0.730 0.001 . 2 . . . . A 20 LEU HD21 . 31223 1 136 . 1 . 1 20 20 LEU HD22 H 1 0.730 0.001 . 2 . . . . A 20 LEU HD22 . 31223 1 137 . 1 . 1 20 20 LEU HD23 H 1 0.730 0.001 . 2 . . . . A 20 LEU HD23 . 31223 1 138 . 1 . 1 21 21 PRO HA H 1 4.360 0.000 . 1 . . . . A 21 PRO HA . 31223 1 139 . 1 . 1 21 21 PRO HB2 H 1 2.370 0.000 . 2 . . . . A 21 PRO HB2 . 31223 1 140 . 1 . 1 21 21 PRO HB3 H 1 1.066 0.000 . 2 . . . . A 21 PRO HB3 . 31223 1 141 . 1 . 1 21 21 PRO HG2 H 1 2.081 0.000 . 2 . . . . A 21 PRO HG2 . 31223 1 142 . 1 . 1 21 21 PRO HG3 H 1 1.628 0.000 . 2 . . . . A 21 PRO HG3 . 31223 1 143 . 1 . 1 21 21 PRO HD2 H 1 3.794 0.001 . 2 . . . . A 21 PRO HD2 . 31223 1 144 . 1 . 1 21 21 PRO HD3 H 1 3.089 0.002 . 2 . . . . A 21 PRO HD3 . 31223 1 145 . 1 . 1 22 22 LEU H H 1 8.914 0.000 . 1 . . . . A 22 LEU H . 31223 1 146 . 1 . 1 22 22 LEU HA H 1 3.766 0.001 . 1 . . . . A 22 LEU HA . 31223 1 147 . 1 . 1 22 22 LEU HB2 H 1 1.726 0.002 . 2 . . . . A 22 LEU HB2 . 31223 1 148 . 1 . 1 22 22 LEU HB3 H 1 1.726 0.002 . 2 . . . . A 22 LEU HB3 . 31223 1 149 . 1 . 1 22 22 LEU HG H 1 1.633 0.000 . 1 . . . . A 22 LEU HG . 31223 1 150 . 1 . 1 22 22 LEU HD11 H 1 0.909 0.001 . 2 . . . . A 22 LEU HD11 . 31223 1 151 . 1 . 1 22 22 LEU HD12 H 1 0.909 0.001 . 2 . . . . A 22 LEU HD12 . 31223 1 152 . 1 . 1 22 22 LEU HD13 H 1 0.909 0.001 . 2 . . . . A 22 LEU HD13 . 31223 1 153 . 1 . 1 22 22 LEU HD21 H 1 0.945 0.000 . 2 . . . . A 22 LEU HD21 . 31223 1 154 . 1 . 1 22 22 LEU HD22 H 1 0.945 0.000 . 2 . . . . A 22 LEU HD22 . 31223 1 155 . 1 . 1 22 22 LEU HD23 H 1 0.945 0.000 . 2 . . . . A 22 LEU HD23 . 31223 1 156 . 1 . 1 23 23 TRP H H 1 8.017 0.000 . 1 . . . . A 23 TRP H . 31223 1 157 . 1 . 1 23 23 TRP HA H 1 4.407 0.001 . 1 . . . . A 23 TRP HA . 31223 1 158 . 1 . 1 23 23 TRP HB2 H 1 3.492 0.001 . 2 . . . . A 23 TRP HB2 . 31223 1 159 . 1 . 1 23 23 TRP HB3 H 1 3.234 0.001 . 2 . . . . A 23 TRP HB3 . 31223 1 160 . 1 . 1 23 23 TRP HD1 H 1 7.561 0.001 . 1 . . . . A 23 TRP HD1 . 31223 1 161 . 1 . 1 23 23 TRP HE1 H 1 10.545 0.000 . 1 . . . . A 23 TRP HE1 . 31223 1 162 . 1 . 1 23 23 TRP HE3 H 1 7.382 0.002 . 1 . . . . A 23 TRP HE3 . 31223 1 163 . 1 . 1 23 23 TRP HZ2 H 1 7.529 0.001 . 1 . . . . A 23 TRP HZ2 . 31223 1 164 . 1 . 1 23 23 TRP HZ3 H 1 7.111 0.001 . 1 . . . . A 23 TRP HZ3 . 31223 1 165 . 1 . 1 23 23 TRP HH2 H 1 7.217 0.060 . 1 . . . . A 23 TRP HH2 . 31223 1 166 . 1 . 1 24 24 LYS H H 1 6.050 0.001 . 1 . . . . A 24 LYS H . 31223 1 167 . 1 . 1 24 24 LYS HA H 1 3.647 0.003 . 1 . . . . A 24 LYS HA . 31223 1 168 . 1 . 1 24 24 LYS HB2 H 1 1.266 0.000 . 2 . . . . A 24 LYS HB2 . 31223 1 169 . 1 . 1 24 24 LYS HB3 H 1 0.302 0.001 . 2 . . . . A 24 LYS HB3 . 31223 1 170 . 1 . 1 24 24 LYS HG2 H 1 0.874 0.000 . 2 . . . . A 24 LYS HG2 . 31223 1 171 . 1 . 1 24 24 LYS HG3 H 1 0.671 0.000 . 2 . . . . A 24 LYS HG3 . 31223 1 172 . 1 . 1 24 24 LYS HD2 H 1 1.451 0.000 . 2 . . . . A 24 LYS HD2 . 31223 1 173 . 1 . 1 24 24 LYS HD3 H 1 1.394 0.000 . 2 . . . . A 24 LYS HD3 . 31223 1 174 . 1 . 1 24 24 LYS HE2 H 1 2.821 0.000 . 2 . . . . A 24 LYS HE2 . 31223 1 175 . 1 . 1 24 24 LYS HE3 H 1 2.744 0.001 . 2 . . . . A 24 LYS HE3 . 31223 1 176 . 1 . 1 25 25 GLN H H 1 7.612 0.000 . 1 . . . . A 25 GLN H . 31223 1 177 . 1 . 1 25 25 GLN HA H 1 3.379 0.000 . 1 . . . . A 25 GLN HA . 31223 1 178 . 1 . 1 25 25 GLN HB2 H 1 2.066 0.000 . 2 . . . . A 25 GLN HB2 . 31223 1 179 . 1 . 1 25 25 GLN HB3 H 1 1.944 0.000 . 2 . . . . A 25 GLN HB3 . 31223 1 180 . 1 . 1 25 25 GLN HG2 H 1 1.834 0.000 . 2 . . . . A 25 GLN HG2 . 31223 1 181 . 1 . 1 25 25 GLN HG3 H 1 1.003 0.001 . 2 . . . . A 25 GLN HG3 . 31223 1 182 . 1 . 1 25 25 GLN HE21 H 1 6.582 0.000 . 2 . . . . A 25 GLN HE21 . 31223 1 183 . 1 . 1 25 25 GLN HE22 H 1 7.385 0.000 . 2 . . . . A 25 GLN HE22 . 31223 1 184 . 1 . 1 26 26 GLN H H 1 8.190 0.000 . 1 . . . . A 26 GLN H . 31223 1 185 . 1 . 1 26 26 GLN HA H 1 4.058 0.000 . 1 . . . . A 26 GLN HA . 31223 1 186 . 1 . 1 26 26 GLN HB2 H 1 2.274 0.000 . 2 . . . . A 26 GLN HB2 . 31223 1 187 . 1 . 1 26 26 GLN HB3 H 1 2.167 0.000 . 2 . . . . A 26 GLN HB3 . 31223 1 188 . 1 . 1 26 26 GLN HG2 H 1 2.575 0.002 . 2 . . . . A 26 GLN HG2 . 31223 1 189 . 1 . 1 26 26 GLN HG3 H 1 2.508 0.000 . 2 . . . . A 26 GLN HG3 . 31223 1 190 . 1 . 1 26 26 GLN HE21 H 1 7.005 0.000 . 2 . . . . A 26 GLN HE21 . 31223 1 191 . 1 . 1 26 26 GLN HE22 H 1 7.543 0.000 . 2 . . . . A 26 GLN HE22 . 31223 1 192 . 1 . 1 27 27 ASN H H 1 7.915 0.001 . 1 . . . . A 27 ASN H . 31223 1 193 . 1 . 1 27 27 ASN HA H 1 4.566 0.000 . 1 . . . . A 27 ASN HA . 31223 1 194 . 1 . 1 27 27 ASN HB2 H 1 3.013 0.001 . 2 . . . . A 27 ASN HB2 . 31223 1 195 . 1 . 1 27 27 ASN HB3 H 1 2.963 0.000 . 2 . . . . A 27 ASN HB3 . 31223 1 196 . 1 . 1 27 27 ASN HD21 H 1 7.262 0.000 . 2 . . . . A 27 ASN HD21 . 31223 1 197 . 1 . 1 27 27 ASN HD22 H 1 7.864 0.001 . 2 . . . . A 27 ASN HD22 . 31223 1 198 . 1 . 1 28 28 LEU H H 1 8.363 0.000 . 1 . . . . A 28 LEU H . 31223 1 199 . 1 . 1 28 28 LEU HA H 1 4.271 0.003 . 1 . . . . A 28 LEU HA . 31223 1 200 . 1 . 1 28 28 LEU HB2 H 1 2.061 0.000 . 2 . . . . A 28 LEU HB2 . 31223 1 201 . 1 . 1 28 28 LEU HB3 H 1 1.684 0.000 . 2 . . . . A 28 LEU HB3 . 31223 1 202 . 1 . 1 28 28 LEU HG H 1 1.854 0.000 . 1 . . . . A 28 LEU HG . 31223 1 203 . 1 . 1 28 28 LEU HD11 H 1 0.893 0.000 . 2 . . . . A 28 LEU HD11 . 31223 1 204 . 1 . 1 28 28 LEU HD12 H 1 0.893 0.000 . 2 . . . . A 28 LEU HD12 . 31223 1 205 . 1 . 1 28 28 LEU HD13 H 1 0.893 0.000 . 2 . . . . A 28 LEU HD13 . 31223 1 206 . 1 . 1 28 28 LEU HD21 H 1 1.045 0.000 . 2 . . . . A 28 LEU HD21 . 31223 1 207 . 1 . 1 28 28 LEU HD22 H 1 1.045 0.000 . 2 . . . . A 28 LEU HD22 . 31223 1 208 . 1 . 1 28 28 LEU HD23 H 1 1.045 0.000 . 2 . . . . A 28 LEU HD23 . 31223 1 209 . 1 . 1 29 29 LYS H H 1 8.089 0.002 . 1 . . . . A 29 LYS H . 31223 1 210 . 1 . 1 29 29 LYS HA H 1 3.982 0.001 . 1 . . . . A 29 LYS HA . 31223 1 211 . 1 . 1 29 29 LYS HB2 H 1 1.947 0.001 . 2 . . . . A 29 LYS HB2 . 31223 1 212 . 1 . 1 29 29 LYS HB3 H 1 1.409 0.002 . 2 . . . . A 29 LYS HB3 . 31223 1 213 . 1 . 1 29 29 LYS HG2 H 1 2.083 0.003 . 2 . . . . A 29 LYS HG2 . 31223 1 214 . 1 . 1 29 29 LYS HG3 H 1 1.941 0.000 . 2 . . . . A 29 LYS HG3 . 31223 1 215 . 1 . 1 29 29 LYS HD2 H 1 1.775 0.000 . 2 . . . . A 29 LYS HD2 . 31223 1 216 . 1 . 1 29 29 LYS HD3 H 1 1.775 0.000 . 2 . . . . A 29 LYS HD3 . 31223 1 217 . 1 . 1 29 29 LYS HE2 H 1 2.910 0.001 . 2 . . . . A 29 LYS HE2 . 31223 1 218 . 1 . 1 29 29 LYS HE3 H 1 2.910 0.001 . 2 . . . . A 29 LYS HE3 . 31223 1 219 . 1 . 1 30 30 AIB H H 1 8.137 0.000 . 1 . . . . A 30 AIB H . 31223 1 220 . 1 . 1 30 30 AIB HB11 H 1 1.376 0.000 . 2 . . . . A 30 AIB HB11 . 31223 1 221 . 1 . 1 30 30 AIB HB12 H 1 1.376 0.000 . 2 . . . . A 30 AIB HB12 . 31223 1 222 . 1 . 1 30 30 AIB HB13 H 1 1.376 0.000 . 2 . . . . A 30 AIB HB13 . 31223 1 223 . 1 . 1 30 30 AIB HB21 H 1 1.635 0.000 . 2 . . . . A 30 AIB HB21 . 31223 1 224 . 1 . 1 30 30 AIB HB22 H 1 1.635 0.000 . 2 . . . . A 30 AIB HB22 . 31223 1 225 . 1 . 1 30 30 AIB HB23 H 1 1.635 0.000 . 2 . . . . A 30 AIB HB23 . 31223 1 226 . 1 . 1 31 31 GLU H H 1 8.099 0.000 . 1 . . . . A 31 GLU H . 31223 1 227 . 1 . 1 31 31 GLU HA H 1 4.093 0.002 . 1 . . . . A 31 GLU HA . 31223 1 228 . 1 . 1 31 31 GLU HB2 H 1 2.199 0.000 . 2 . . . . A 31 GLU HB2 . 31223 1 229 . 1 . 1 31 31 GLU HG2 H 1 2.345 0.000 . 2 . . . . A 31 GLU HG2 . 31223 1 230 . 1 . 1 32 32 LYS H H 1 7.745 0.001 . 1 . . . . A 32 LYS H . 31223 1 231 . 1 . 1 32 32 LYS HA H 1 4.340 0.000 . 1 . . . . A 32 LYS HA . 31223 1 232 . 1 . 1 32 32 LYS HB2 H 1 1.715 0.001 . 2 . . . . A 32 LYS HB2 . 31223 1 233 . 1 . 1 32 32 LYS HB3 H 1 1.715 0.001 . 2 . . . . A 32 LYS HB3 . 31223 1 234 . 1 . 1 32 32 LYS HG2 H 1 1.082 0.000 . 2 . . . . A 32 LYS HG2 . 31223 1 235 . 1 . 1 32 32 LYS HG3 H 1 1.082 0.000 . 2 . . . . A 32 LYS HG3 . 31223 1 236 . 1 . 1 32 32 LYS HD2 H 1 1.503 0.002 . 2 . . . . A 32 LYS HD2 . 31223 1 237 . 1 . 1 32 32 LYS HD3 H 1 1.503 0.002 . 2 . . . . A 32 LYS HD3 . 31223 1 238 . 1 . 1 32 32 LYS HE2 H 1 2.820 0.001 . 2 . . . . A 32 LYS HE2 . 31223 1 239 . 1 . 1 32 32 LYS HE3 H 1 2.820 0.001 . 2 . . . . A 32 LYS HE3 . 31223 1 240 . 1 . 1 33 33 GLY H H 1 8.021 0.000 . 1 . . . . A 33 GLY H . 31223 1 241 . 1 . 1 33 33 GLY HA2 H 1 3.697 0.001 . 2 . . . . A 33 GLY HA2 . 31223 1 242 . 1 . 1 34 34 LEU H H 1 7.883 0.001 . 1 . . . . A 34 LEU H . 31223 1 243 . 1 . 1 34 34 LEU HA H 1 4.334 0.001 . 1 . . . . A 34 LEU HA . 31223 1 244 . 1 . 1 34 34 LEU HB2 H 1 1.445 0.000 . 2 . . . . A 34 LEU HB2 . 31223 1 245 . 1 . 1 34 34 LEU HB3 H 1 1.445 0.000 . 2 . . . . A 34 LEU HB3 . 31223 1 246 . 1 . 1 34 34 LEU HG H 1 1.442 0.000 . 1 . . . . A 34 LEU HG . 31223 1 247 . 1 . 1 34 34 LEU HD11 H 1 0.790 0.003 . 2 . . . . A 34 LEU HD11 . 31223 1 248 . 1 . 1 34 34 LEU HD12 H 1 0.790 0.003 . 2 . . . . A 34 LEU HD12 . 31223 1 249 . 1 . 1 34 34 LEU HD13 H 1 0.790 0.003 . 2 . . . . A 34 LEU HD13 . 31223 1 250 . 1 . 1 34 34 LEU HD21 H 1 0.790 0.003 . 2 . . . . A 34 LEU HD21 . 31223 1 251 . 1 . 1 34 34 LEU HD22 H 1 0.790 0.003 . 2 . . . . A 34 LEU HD22 . 31223 1 252 . 1 . 1 34 34 LEU HD23 H 1 0.790 0.003 . 2 . . . . A 34 LEU HD23 . 31223 1 253 . 1 . 1 35 35 PHE H H 1 7.973 0.001 . 1 . . . . A 35 PHE H . 31223 1 254 . 1 . 1 35 35 PHE HA H 1 4.508 0.001 . 1 . . . . A 35 PHE HA . 31223 1 255 . 1 . 1 35 35 PHE HB2 H 1 3.214 0.001 . 2 . . . . A 35 PHE HB2 . 31223 1 256 . 1 . 1 35 35 PHE HB3 H 1 2.957 0.001 . 2 . . . . A 35 PHE HB3 . 31223 1 257 . 1 . 1 35 35 PHE HD1 H 1 7.259 0.003 . 3 . . . . A 35 PHE HD1 . 31223 1 258 . 1 . 1 35 35 PHE HD2 H 1 7.259 0.003 . 3 . . . . A 35 PHE HD2 . 31223 1 259 . 1 . 1 35 35 PHE HE1 H 1 7.349 0.001 . 3 . . . . A 35 PHE HE1 . 31223 1 260 . 1 . 1 35 35 PHE HE2 H 1 7.349 0.001 . 3 . . . . A 35 PHE HE2 . 31223 1 261 . 1 . 1 35 35 PHE HZ H 1 7.308 0.001 . 1 . . . . A 35 PHE HZ . 31223 1 262 . 1 . 1 36 36 NH2 HN1 H 1 7.178 0.003 . 2 . . . . A 36 NH2 HN1 . 31223 1 263 . 1 . 1 36 36 NH2 HN2 H 1 7.604 0.001 . 2 . . . . A 36 NH2 HN2 . 31223 1 stop_ save_