################################### # 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 19978 _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' . . . 19978 1 2 '2D 1H-1H TOCSY' . . . 19978 1 3 '2D DQF-COSY' . . . 19978 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 GLY HA2 H 1 4.044 0.010 . . . . . A 1 GLY HA2 . 19978 1 2 . 1 1 1 1 GLY HA3 H 1 4.044 0.010 . . . . . A 1 GLY HA3 . 19978 1 3 . 1 1 2 2 ILE H H 1 8.556 0.011 . . . . . A 2 ILE H . 19978 1 4 . 1 1 2 2 ILE HA H 1 3.982 0.010 . . . . . A 2 ILE HA . 19978 1 5 . 1 1 2 2 ILE HB H 1 0.787 0.010 . . . . . A 2 ILE HB . 19978 1 6 . 1 1 2 2 ILE HG12 H 1 1.199 0.010 . . . . . A 2 ILE HG12 . 19978 1 7 . 1 1 2 2 ILE HG13 H 1 1.199 0.010 . . . . . A 2 ILE HG13 . 19978 1 8 . 1 1 2 2 ILE HG21 H 1 0.975 0.010 . . . . . A 2 ILE HG21 . 19978 1 9 . 1 1 2 2 ILE HG22 H 1 0.975 0.010 . . . . . A 2 ILE HG22 . 19978 1 10 . 1 1 2 2 ILE HG23 H 1 0.975 0.010 . . . . . A 2 ILE HG23 . 19978 1 11 . 1 1 2 2 ILE HD11 H 1 0.641 0.010 . . . . . A 2 ILE HD11 . 19978 1 12 . 1 1 2 2 ILE HD12 H 1 0.641 0.010 . . . . . A 2 ILE HD12 . 19978 1 13 . 1 1 2 2 ILE HD13 H 1 0.641 0.010 . . . . . A 2 ILE HD13 . 19978 1 14 . 1 1 3 3 VAL H H 1 8.158 0.011 . . . . . A 3 VAL H . 19978 1 15 . 1 1 3 3 VAL HA H 1 3.657 0.013 . . . . . A 3 VAL HA . 19978 1 16 . 1 1 3 3 VAL HB H 1 1.927 0.010 . . . . . A 3 VAL HB . 19978 1 17 . 1 1 3 3 VAL HG11 H 1 0.938 0.010 . . . . . A 3 VAL HG11 . 19978 1 18 . 1 1 3 3 VAL HG12 H 1 0.938 0.010 . . . . . A 3 VAL HG12 . 19978 1 19 . 1 1 3 3 VAL HG13 H 1 0.938 0.010 . . . . . A 3 VAL HG13 . 19978 1 20 . 1 1 3 3 VAL HG21 H 1 0.894 0.010 . . . . . A 3 VAL HG21 . 19978 1 21 . 1 1 3 3 VAL HG22 H 1 0.894 0.010 . . . . . A 3 VAL HG22 . 19978 1 22 . 1 1 3 3 VAL HG23 H 1 0.894 0.010 . . . . . A 3 VAL HG23 . 19978 1 23 . 1 1 4 4 GLU H H 1 8.093 0.016 . . . . . A 4 GLU H . 19978 1 24 . 1 1 4 4 GLU HA H 1 4.230 0.015 . . . . . A 4 GLU HA . 19978 1 25 . 1 1 4 4 GLU HB2 H 1 2.118 0.010 . . . . . A 4 GLU HB2 . 19978 1 26 . 1 1 4 4 GLU HB3 H 1 2.118 0.010 . . . . . A 4 GLU HB3 . 19978 1 27 . 1 1 4 4 GLU HG2 H 1 2.493 0.010 . . . . . A 4 GLU HG2 . 19978 1 28 . 1 1 4 4 GLU HG3 H 1 2.493 0.010 . . . . . A 4 GLU HG3 . 19978 1 29 . 1 1 5 5 GLN H H 1 8.265 0.011 . . . . . A 5 GLN H . 19978 1 30 . 1 1 5 5 GLN HA H 1 4.115 0.012 . . . . . A 5 GLN HA . 19978 1 31 . 1 1 5 5 GLN HB2 H 1 2.123 0.010 . . . . . A 5 GLN HB2 . 19978 1 32 . 1 1 5 5 GLN HB3 H 1 2.123 0.010 . . . . . A 5 GLN HB3 . 19978 1 33 . 1 1 5 5 GLN HG2 H 1 2.419 0.010 . . . . . A 5 GLN HG2 . 19978 1 34 . 1 1 5 5 GLN HG3 H 1 2.492 0.010 . . . . . A 5 GLN HG3 . 19978 1 35 . 1 1 6 6 CYS H H 1 8.320 0.013 . . . . . A 6 CYS H . 19978 1 36 . 1 1 6 6 CYS HA H 1 4.974 0.010 . . . . . A 6 CYS HA . 19978 1 37 . 1 1 6 6 CYS HB2 H 1 2.868 0.016 . . . . . A 6 CYS HB2 . 19978 1 38 . 1 1 6 6 CYS HB3 H 1 3.374 0.010 . . . . . A 6 CYS HB3 . 19978 1 39 . 1 1 7 7 CYS H H 1 8.255 0.010 . . . . . A 7 CYS H . 19978 1 40 . 1 1 7 7 CYS HA H 1 4.882 0.010 . . . . . A 7 CYS HA . 19978 1 41 . 1 1 7 7 CYS HB2 H 1 3.338 0.010 . . . . . A 7 CYS HB2 . 19978 1 42 . 1 1 7 7 CYS HB3 H 1 3.703 0.010 . . . . . A 7 CYS HB3 . 19978 1 43 . 1 1 8 8 THR H H 1 8.250 0.010 . . . . . A 8 THR H . 19978 1 44 . 1 1 8 8 THR HA H 1 4.136 0.011 . . . . . A 8 THR HA . 19978 1 45 . 1 1 8 8 THR HB H 1 4.424 0.015 . . . . . A 8 THR HB . 19978 1 46 . 1 1 8 8 THR HG21 H 1 1.257 0.011 . . . . . A 8 THR HG21 . 19978 1 47 . 1 1 8 8 THR HG22 H 1 1.257 0.011 . . . . . A 8 THR HG22 . 19978 1 48 . 1 1 8 8 THR HG23 H 1 1.257 0.011 . . . . . A 8 THR HG23 . 19978 1 49 . 1 1 9 9 SER H H 1 7.478 0.010 . . . . . A 9 SER H . 19978 1 50 . 1 1 9 9 SER HA H 1 4.769 0.011 . . . . . A 9 SER HA . 19978 1 51 . 1 1 9 9 SER HB2 H 1 4.033 0.016 . . . . . A 9 SER HB2 . 19978 1 52 . 1 1 9 9 SER HB3 H 1 3.900 0.012 . . . . . A 9 SER HB3 . 19978 1 53 . 1 1 10 10 ILE H H 1 7.915 0.012 . . . . . A 10 ILE H . 19978 1 54 . 1 1 10 10 ILE HA H 1 4.364 0.014 . . . . . A 10 ILE HA . 19978 1 55 . 1 1 10 10 ILE HB H 1 1.636 0.011 . . . . . A 10 ILE HB . 19978 1 56 . 1 1 10 10 ILE HG12 H 1 1.189 0.010 . . . . . A 10 ILE HG12 . 19978 1 57 . 1 1 10 10 ILE HG13 H 1 1.189 0.010 . . . . . A 10 ILE HG13 . 19978 1 58 . 1 1 10 10 ILE HG21 H 1 0.695 0.010 . . . . . A 10 ILE HG21 . 19978 1 59 . 1 1 10 10 ILE HG22 H 1 0.695 0.010 . . . . . A 10 ILE HG22 . 19978 1 60 . 1 1 10 10 ILE HG23 H 1 0.695 0.010 . . . . . A 10 ILE HG23 . 19978 1 61 . 1 1 10 10 ILE HD11 H 1 0.584 0.011 . . . . . A 10 ILE HD11 . 19978 1 62 . 1 1 10 10 ILE HD12 H 1 0.584 0.011 . . . . . A 10 ILE HD12 . 19978 1 63 . 1 1 10 10 ILE HD13 H 1 0.584 0.011 . . . . . A 10 ILE HD13 . 19978 1 64 . 1 1 11 11 CYS H H 1 9.622 0.010 . . . . . A 11 CYS H . 19978 1 65 . 1 1 12 12 SER H H 1 8.822 0.010 . . . . . A 12 SER H . 19978 1 66 . 1 1 12 12 SER HA H 1 4.607 0.010 . . . . . A 12 SER HA . 19978 1 67 . 1 1 12 12 SER HB2 H 1 4.334 0.011 . . . . . A 12 SER HB2 . 19978 1 68 . 1 1 12 12 SER HB3 H 1 4.033 0.010 . . . . . A 12 SER HB3 . 19978 1 69 . 1 1 13 13 LEU H H 1 8.677 0.011 . . . . . A 13 LEU H . 19978 1 70 . 1 1 13 13 LEU HA H 1 3.887 0.010 . . . . . A 13 LEU HA . 19978 1 71 . 1 1 13 13 LEU HB2 H 1 1.389 0.010 . . . . . A 13 LEU HB2 . 19978 1 72 . 1 1 13 13 LEU HB3 H 1 1.389 0.010 . . . . . A 13 LEU HB3 . 19978 1 73 . 1 1 13 13 LEU HG H 1 1.452 0.010 . . . . . A 13 LEU HG . 19978 1 74 . 1 1 13 13 LEU HD11 H 1 0.770 0.010 . . . . . A 13 LEU HD11 . 19978 1 75 . 1 1 13 13 LEU HD12 H 1 0.770 0.010 . . . . . A 13 LEU HD12 . 19978 1 76 . 1 1 13 13 LEU HD13 H 1 0.770 0.010 . . . . . A 13 LEU HD13 . 19978 1 77 . 1 1 13 13 LEU HD21 H 1 0.831 0.011 . . . . . A 13 LEU HD21 . 19978 1 78 . 1 1 13 13 LEU HD22 H 1 0.831 0.011 . . . . . A 13 LEU HD22 . 19978 1 79 . 1 1 13 13 LEU HD23 H 1 0.831 0.011 . . . . . A 13 LEU HD23 . 19978 1 80 . 1 1 14 14 TYR H H 1 7.545 0.014 . . . . . A 14 TYR H . 19978 1 81 . 1 1 14 14 TYR HA H 1 4.180 0.011 . . . . . A 14 TYR HA . 19978 1 82 . 1 1 14 14 TYR HB2 H 1 2.935 0.011 . . . . . A 14 TYR HB2 . 19978 1 83 . 1 1 14 14 TYR HB3 H 1 3.008 0.011 . . . . . A 14 TYR HB3 . 19978 1 84 . 1 1 14 14 TYR HD1 H 1 7.079 0.012 . . . . . A 14 TYR HD1 . 19978 1 85 . 1 1 14 14 TYR HD2 H 1 7.079 0.012 . . . . . A 14 TYR HD2 . 19978 1 86 . 1 1 14 14 TYR HE1 H 1 6.853 0.010 . . . . . A 14 TYR HE1 . 19978 1 87 . 1 1 14 14 TYR HE2 H 1 6.853 0.010 . . . . . A 14 TYR HE2 . 19978 1 88 . 1 1 15 15 GLN H H 1 7.578 0.011 . . . . . A 15 GLN H . 19978 1 89 . 1 1 15 15 GLN HA H 1 4.005 0.012 . . . . . A 15 GLN HA . 19978 1 90 . 1 1 15 15 GLN HB2 H 1 2.052 0.010 . . . . . A 15 GLN HB2 . 19978 1 91 . 1 1 15 15 GLN HB3 H 1 2.407 0.010 . . . . . A 15 GLN HB3 . 19978 1 92 . 1 1 15 15 GLN HG2 H 1 2.471 0.012 . . . . . A 15 GLN HG2 . 19978 1 93 . 1 1 15 15 GLN HG3 H 1 2.409 0.010 . . . . . A 15 GLN HG3 . 19978 1 94 . 1 1 15 15 GLN HE21 H 1 6.985 0.010 . . . . . A 15 GLN HE21 . 19978 1 95 . 1 1 16 16 LEU H H 1 8.122 0.013 . . . . . A 16 LEU H . 19978 1 96 . 1 1 16 16 LEU HA H 1 4.193 0.013 . . . . . A 16 LEU HA . 19978 1 97 . 1 1 16 16 LEU HB2 H 1 1.759 0.010 . . . . . A 16 LEU HB2 . 19978 1 98 . 1 1 16 16 LEU HB3 H 1 1.953 0.010 . . . . . A 16 LEU HB3 . 19978 1 99 . 1 1 16 16 LEU HG H 1 1.575 0.010 . . . . . A 16 LEU HG . 19978 1 100 . 1 1 16 16 LEU HD11 H 1 0.836 0.010 . . . . . A 16 LEU HD11 . 19978 1 101 . 1 1 16 16 LEU HD12 H 1 0.836 0.010 . . . . . A 16 LEU HD12 . 19978 1 102 . 1 1 16 16 LEU HD13 H 1 0.836 0.010 . . . . . A 16 LEU HD13 . 19978 1 103 . 1 1 16 16 LEU HD21 H 1 0.836 0.010 . . . . . A 16 LEU HD21 . 19978 1 104 . 1 1 16 16 LEU HD22 H 1 0.836 0.010 . . . . . A 16 LEU HD22 . 19978 1 105 . 1 1 16 16 LEU HD23 H 1 0.836 0.010 . . . . . A 16 LEU HD23 . 19978 1 106 . 1 1 17 17 GLU H H 1 8.102 0.010 . . . . . A 17 GLU H . 19978 1 107 . 1 1 17 17 GLU HA H 1 4.209 0.013 . . . . . A 17 GLU HA . 19978 1 108 . 1 1 17 17 GLU HB2 H 1 2.049 0.010 . . . . . A 17 GLU HB2 . 19978 1 109 . 1 1 17 17 GLU HB3 H 1 2.144 0.010 . . . . . A 17 GLU HB3 . 19978 1 110 . 1 1 17 17 GLU HG2 H 1 2.597 0.010 . . . . . A 17 GLU HG2 . 19978 1 111 . 1 1 17 17 GLU HG3 H 1 2.368 0.010 . . . . . A 17 GLU HG3 . 19978 1 112 . 1 1 18 18 ASN H H 1 7.427 0.011 . . . . . A 18 ASN H . 19978 1 113 . 1 1 18 18 ASN HA H 1 4.494 0.013 . . . . . A 18 ASN HA . 19978 1 114 . 1 1 18 18 ASN HB2 H 1 2.635 0.011 . . . . . A 18 ASN HB2 . 19978 1 115 . 1 1 18 18 ASN HB3 H 1 2.557 0.010 . . . . . A 18 ASN HB3 . 19978 1 116 . 1 1 18 18 ASN HD21 H 1 6.577 0.010 . . . . . A 18 ASN HD21 . 19978 1 117 . 1 1 18 18 ASN HD22 H 1 7.189 0.010 . . . . . A 18 ASN HD22 . 19978 1 118 . 1 1 19 19 TYR H H 1 7.945 0.011 . . . . . A 19 TYR H . 19978 1 119 . 1 1 19 19 TYR HA H 1 4.443 0.012 . . . . . A 19 TYR HA . 19978 1 120 . 1 1 19 19 TYR HB2 H 1 3.386 0.014 . . . . . A 19 TYR HB2 . 19978 1 121 . 1 1 19 19 TYR HB3 H 1 2.976 0.011 . . . . . A 19 TYR HB3 . 19978 1 122 . 1 1 19 19 TYR HD1 H 1 7.353 0.010 . . . . . A 19 TYR HD1 . 19978 1 123 . 1 1 19 19 TYR HD2 H 1 7.353 0.010 . . . . . A 19 TYR HD2 . 19978 1 124 . 1 1 19 19 TYR HE1 H 1 6.788 0.012 . . . . . A 19 TYR HE1 . 19978 1 125 . 1 1 19 19 TYR HE2 H 1 6.788 0.012 . . . . . A 19 TYR HE2 . 19978 1 126 . 1 1 20 20 CYS H H 1 7.423 0.012 . . . . . A 20 CYS H . 19978 1 127 . 1 1 20 20 CYS HA H 1 4.943 0.016 . . . . . A 20 CYS HA . 19978 1 128 . 1 1 20 20 CYS HB2 H 1 2.854 0.011 . . . . . A 20 CYS HB2 . 19978 1 129 . 1 1 20 20 CYS HB3 H 1 3.271 0.013 . . . . . A 20 CYS HB3 . 19978 1 130 . 1 1 21 21 ASN H H 1 8.294 0.011 . . . . . A 21 ASN H . 19978 1 131 . 1 1 21 21 ASN HA H 1 4.746 0.010 . . . . . A 21 ASN HA . 19978 1 132 . 1 1 21 21 ASN HB2 H 1 2.895 0.016 . . . . . A 21 ASN HB2 . 19978 1 133 . 1 1 21 21 ASN HB3 H 1 2.757 0.011 . . . . . A 21 ASN HB3 . 19978 1 134 . 1 1 21 21 ASN HD21 H 1 7.530 0.010 . . . . . A 21 ASN HD21 . 19978 1 135 . 1 1 21 21 ASN HD22 H 1 6.674 0.011 . . . . . A 21 ASN HD22 . 19978 1 136 . 2 2 1 1 PHE HA H 1 4.290 0.011 . . . . . . 31 PHE HA . 19978 1 137 . 2 2 1 1 PHE HB2 H 1 3.185 0.012 . . . . . . 31 PHE QB . 19978 1 138 . 2 2 1 1 PHE HB3 H 1 3.185 0.012 . . . . . . 31 PHE QB . 19978 1 139 . 2 2 1 1 PHE HD1 H 1 7.243 0.012 . . . . . . 31 PHE QD . 19978 1 140 . 2 2 1 1 PHE HD2 H 1 7.243 0.012 . . . . . . 31 PHE QD . 19978 1 141 . 2 2 1 1 PHE HE1 H 1 7.380 0.010 . . . . . . 31 PHE QE . 19978 1 142 . 2 2 1 1 PHE HE2 H 1 7.380 0.010 . . . . . . 31 PHE QE . 19978 1 143 . 2 2 2 2 VAL H H 1 8.215 0.012 . . . . . . 32 VAL H . 19978 1 144 . 2 2 2 2 VAL HA H 1 4.135 0.012 . . . . . . 32 VAL HA . 19978 1 145 . 2 2 2 2 VAL HB H 1 1.925 0.012 . . . . . . 32 VAL HB . 19978 1 146 . 2 2 2 2 VAL HG11 H 1 0.877 0.015 . . . . . . 32 VAL QQG . 19978 1 147 . 2 2 2 2 VAL HG12 H 1 0.877 0.015 . . . . . . 32 VAL QQG . 19978 1 148 . 2 2 2 2 VAL HG13 H 1 0.877 0.015 . . . . . . 32 VAL QQG . 19978 1 149 . 2 2 2 2 VAL HG21 H 1 0.877 0.015 . . . . . . 32 VAL QQG . 19978 1 150 . 2 2 2 2 VAL HG22 H 1 0.877 0.015 . . . . . . 32 VAL QQG . 19978 1 151 . 2 2 2 2 VAL HG23 H 1 0.877 0.015 . . . . . . 32 VAL QQG . 19978 1 152 . 2 2 3 3 ASN H H 1 8.521 0.011 . . . . . . 33 ASN H . 19978 1 153 . 2 2 3 3 ASN HA H 1 4.731 0.010 . . . . . . 33 ASN HA . 19978 1 154 . 2 2 3 3 ASN HB2 H 1 2.770 0.012 . . . . . . 33 ASN QB . 19978 1 155 . 2 2 3 3 ASN HB3 H 1 2.770 0.012 . . . . . . 33 ASN QB . 19978 1 156 . 2 2 3 3 ASN HD21 H 1 7.613 0.010 . . . . . . 33 ASN HD21 . 19978 1 157 . 2 2 3 3 ASN HD22 H 1 6.973 0.010 . . . . . . 33 ASN HD22 . 19978 1 158 . 2 2 4 4 GLN H H 1 8.530 0.012 . . . . . . 34 GLN H . 19978 1 159 . 2 2 4 4 GLN HA H 1 4.444 0.013 . . . . . . 34 GLN HA . 19978 1 160 . 2 2 4 4 GLN HB2 H 1 2.115 0.010 . . . . . . 34 GLN HB2 . 19978 1 161 . 2 2 4 4 GLN HB3 H 1 1.950 0.010 . . . . . . 34 GLN HB3 . 19978 1 162 . 2 2 4 4 GLN HG2 H 1 2.298 0.010 . . . . . . 34 GLN HG2 . 19978 1 163 . 2 2 4 4 GLN HG3 H 1 2.202 0.010 . . . . . . 34 GLN HG3 . 19978 1 164 . 2 2 4 4 GLN HE21 H 1 7.092 0.010 . . . . . . 34 GLN HE21 . 19978 1 165 . 2 2 4 4 GLN HE22 H 1 6.803 0.010 . . . . . . 34 GLN HE22 . 19978 1 166 . 2 2 5 5 HIS H H 1 8.660 0.014 . . . . . . 35 HIS H . 19978 1 167 . 2 2 5 5 HIS HA H 1 4.485 0.012 . . . . . . 35 HIS HA . 19978 1 168 . 2 2 5 5 HIS HB2 H 1 3.537 0.011 . . . . . . 35 HIS HB2 . 19978 1 169 . 2 2 5 5 HIS HB3 H 1 3.293 0.012 . . . . . . 35 HIS HB3 . 19978 1 170 . 2 2 5 5 HIS HD2 H 1 7.397 0.010 . . . . . . 35 HIS HD2 . 19978 1 171 . 2 2 5 5 HIS HE1 H 1 8.623 0.010 . . . . . . 35 HIS HE1 . 19978 1 172 . 2 2 6 6 LEU H H 1 8.448 0.015 . . . . . . 36 LEU H . 19978 1 173 . 2 2 6 6 LEU HA H 1 4.278 0.012 . . . . . . 36 LEU HA . 19978 1 174 . 2 2 6 6 LEU HB2 H 1 1.841 0.013 . . . . . . 36 LEU QB . 19978 1 175 . 2 2 6 6 LEU HB3 H 1 1.841 0.013 . . . . . . 36 LEU QB . 19978 1 176 . 2 2 6 6 LEU HG H 1 1.469 0.010 . . . . . . 36 LEU HG . 19978 1 177 . 2 2 6 6 LEU HD11 H 1 0.902 0.010 . . . . . . 36 LEU QQD . 19978 1 178 . 2 2 6 6 LEU HD12 H 1 0.902 0.010 . . . . . . 36 LEU QQD . 19978 1 179 . 2 2 6 6 LEU HD13 H 1 0.902 0.010 . . . . . . 36 LEU QQD . 19978 1 180 . 2 2 6 6 LEU HD21 H 1 0.902 0.010 . . . . . . 36 LEU QQD . 19978 1 181 . 2 2 6 6 LEU HD22 H 1 0.902 0.010 . . . . . . 36 LEU QQD . 19978 1 182 . 2 2 6 6 LEU HD23 H 1 0.902 0.010 . . . . . . 36 LEU QQD . 19978 1 183 . 2 2 7 7 CYS H H 1 8.255 0.012 . . . . . . 37 CYS H . 19978 1 184 . 2 2 7 7 CYS HB2 H 1 3.204 0.010 . . . . . . 37 CYS HB2 . 19978 1 185 . 2 2 7 7 CYS HB3 H 1 3.070 0.010 . . . . . . 37 CYS HB3 . 19978 1 186 . 2 2 8 8 AIB H H 1 9.120 0.018 . . . . . . 38 AIB H . 19978 1 187 . 2 2 8 8 AIB HB11 H 1 1.484 0.011 . . . . . . 38 AIB QB1 . 19978 1 188 . 2 2 8 8 AIB HB12 H 1 1.484 0.011 . . . . . . 38 AIB QB1 . 19978 1 189 . 2 2 8 8 AIB HB13 H 1 1.484 0.011 . . . . . . 38 AIB QB1 . 19978 1 190 . 2 2 8 8 AIB HB21 H 1 1.637 0.013 . . . . . . 38 AIB QB2 . 19978 1 191 . 2 2 8 8 AIB HB22 H 1 1.637 0.013 . . . . . . 38 AIB QB2 . 19978 1 192 . 2 2 8 8 AIB HB23 H 1 1.637 0.013 . . . . . . 38 AIB QB2 . 19978 1 193 . 2 2 9 9 SER H H 1 7.982 0.011 . . . . . . 39 SER H . 19978 1 194 . 2 2 9 9 SER HA H 1 4.099 0.011 . . . . . . 39 SER HA . 19978 1 195 . 2 2 9 9 SER HB2 H 1 3.964 0.010 . . . . . . 39 SER HB2 . 19978 1 196 . 2 2 9 9 SER HB3 H 1 3.930 0.010 . . . . . . 39 SER HB3 . 19978 1 197 . 2 2 10 10 HIS H H 1 8.079 0.012 . . . . . . 40 HIS H . 19978 1 198 . 2 2 10 10 HIS HA H 1 4.545 0.013 . . . . . . 40 HIS HA . 19978 1 199 . 2 2 10 10 HIS HB2 H 1 3.583 0.014 . . . . . . 40 HIS HB2 . 19978 1 200 . 2 2 10 10 HIS HB3 H 1 3.332 0.012 . . . . . . 40 HIS HB3 . 19978 1 201 . 2 2 10 10 HIS HD2 H 1 7.450 0.013 . . . . . . 40 HIS HD2 . 19978 1 202 . 2 2 10 10 HIS HE1 H 1 8.729 0.010 . . . . . . 40 HIS HE1 . 19978 1 203 . 2 2 11 11 LEU HA H 1 4.035 0.012 . . . . . . 41 LEU HA . 19978 1 204 . 2 2 11 11 LEU HB2 H 1 1.404 0.010 . . . . . . 41 LEU HB2 . 19978 1 205 . 2 2 11 11 LEU HG H 1 1.328 0.010 . . . . . . 41 LEU HG . 19978 1 206 . 2 2 11 11 LEU HD11 H 1 0.799 0.010 . . . . . . 41 LEU QD1 . 19978 1 207 . 2 2 11 11 LEU HD12 H 1 0.799 0.010 . . . . . . 41 LEU QD1 . 19978 1 208 . 2 2 11 11 LEU HD13 H 1 0.799 0.010 . . . . . . 41 LEU QD1 . 19978 1 209 . 2 2 11 11 LEU HD21 H 1 0.734 0.012 . . . . . . 41 LEU QD2 . 19978 1 210 . 2 2 11 11 LEU HD22 H 1 0.734 0.012 . . . . . . 41 LEU QD2 . 19978 1 211 . 2 2 11 11 LEU HD23 H 1 0.734 0.012 . . . . . . 41 LEU QD2 . 19978 1 212 . 2 2 12 12 VAL H H 1 7.643 0.011 . . . . . . 42 VAL H . 19978 1 213 . 2 2 12 12 VAL HA H 1 3.333 0.010 . . . . . . 42 VAL HA . 19978 1 214 . 2 2 12 12 VAL HB H 1 2.066 0.010 . . . . . . 42 VAL HB . 19978 1 215 . 2 2 12 12 VAL HG11 H 1 0.966 0.011 . . . . . . 42 VAL QQG . 19978 1 216 . 2 2 12 12 VAL HG12 H 1 0.966 0.011 . . . . . . 42 VAL QQG . 19978 1 217 . 2 2 12 12 VAL HG13 H 1 0.966 0.011 . . . . . . 42 VAL QQG . 19978 1 218 . 2 2 12 12 VAL HG21 H 1 0.966 0.011 . . . . . . 42 VAL QQG . 19978 1 219 . 2 2 12 12 VAL HG22 H 1 0.966 0.011 . . . . . . 42 VAL QQG . 19978 1 220 . 2 2 12 12 VAL HG23 H 1 0.966 0.011 . . . . . . 42 VAL QQG . 19978 1 221 . 2 2 13 13 GLU H H 1 7.908 0.012 . . . . . . 43 GLU H . 19978 1 222 . 2 2 13 13 GLU HA H 1 4.145 0.013 . . . . . . 43 GLU HA . 19978 1 223 . 2 2 13 13 GLU HB2 H 1 2.206 0.010 . . . . . . 43 GLU HB2 . 19978 1 224 . 2 2 13 13 GLU HB3 H 1 2.117 0.010 . . . . . . 43 GLU HB3 . 19978 1 225 . 2 2 13 13 GLU HG2 H 1 2.583 0.010 . . . . . . 43 GLU HG2 . 19978 1 226 . 2 2 13 13 GLU HG3 H 1 2.370 0.010 . . . . . . 43 GLU HG3 . 19978 1 227 . 2 2 14 14 ALA H H 1 7.735 0.012 . . . . . . 44 ALA H . 19978 1 228 . 2 2 14 14 ALA HA H 1 4.122 0.011 . . . . . . 44 ALA HA . 19978 1 229 . 2 2 14 14 ALA HB1 H 1 1.496 0.010 . . . . . . 44 ALA QB . 19978 1 230 . 2 2 14 14 ALA HB2 H 1 1.496 0.010 . . . . . . 44 ALA QB . 19978 1 231 . 2 2 14 14 ALA HB3 H 1 1.496 0.010 . . . . . . 44 ALA QB . 19978 1 232 . 2 2 15 15 LEU H H 1 8.171 0.010 . . . . . . 45 LEU H . 19978 1 233 . 2 2 15 15 LEU HA H 1 3.885 0.011 . . . . . . 45 LEU HA . 19978 1 234 . 2 2 15 15 LEU HB2 H 1 1.316 0.010 . . . . . . 45 LEU QB . 19978 1 235 . 2 2 15 15 LEU HB3 H 1 1.316 0.010 . . . . . . 45 LEU QB . 19978 1 236 . 2 2 15 15 LEU HG H 1 1.510 0.010 . . . . . . 45 LEU HG . 19978 1 237 . 2 2 15 15 LEU HD11 H 1 0.456 0.010 . . . . . . 45 LEU QD1 . 19978 1 238 . 2 2 15 15 LEU HD12 H 1 0.456 0.010 . . . . . . 45 LEU QD1 . 19978 1 239 . 2 2 15 15 LEU HD13 H 1 0.456 0.010 . . . . . . 45 LEU QD1 . 19978 1 240 . 2 2 15 15 LEU HD21 H 1 0.683 0.015 . . . . . . 45 LEU QD2 . 19978 1 241 . 2 2 15 15 LEU HD22 H 1 0.683 0.015 . . . . . . 45 LEU QD2 . 19978 1 242 . 2 2 15 15 LEU HD23 H 1 0.683 0.015 . . . . . . 45 LEU QD2 . 19978 1 243 . 2 2 16 16 TYR H H 1 8.141 0.012 . . . . . . 46 TYR H . 19978 1 244 . 2 2 16 16 TYR HA H 1 4.297 0.010 . . . . . . 46 TYR HA . 19978 1 245 . 2 2 16 16 TYR HB2 H 1 3.165 0.011 . . . . . . 46 TYR QB . 19978 1 246 . 2 2 16 16 TYR HB3 H 1 3.165 0.011 . . . . . . 46 TYR QB . 19978 1 247 . 2 2 16 16 TYR HD1 H 1 7.173 0.013 . . . . . . 46 TYR QD . 19978 1 248 . 2 2 16 16 TYR HD2 H 1 7.173 0.013 . . . . . . 46 TYR QD . 19978 1 249 . 2 2 16 16 TYR HE1 H 1 6.803 0.012 . . . . . . 46 TYR QE . 19978 1 250 . 2 2 16 16 TYR HE2 H 1 6.803 0.012 . . . . . . 46 TYR QE . 19978 1 251 . 2 2 17 17 LEU H H 1 7.798 0.014 . . . . . . 47 LEU H . 19978 1 252 . 2 2 17 17 LEU HA H 1 4.111 0.010 . . . . . . 47 LEU HA . 19978 1 253 . 2 2 17 17 LEU HB2 H 1 1.953 0.014 . . . . . . 47 LEU HB2 . 19978 1 254 . 2 2 17 17 LEU HB3 H 1 1.685 0.013 . . . . . . 47 LEU HB3 . 19978 1 255 . 2 2 17 17 LEU HG H 1 1.857 0.015 . . . . . . 47 LEU HG . 19978 1 256 . 2 2 17 17 LEU HD11 H 1 0.961 0.010 . . . . . . 47 LEU QQD . 19978 1 257 . 2 2 17 17 LEU HD12 H 1 0.961 0.010 . . . . . . 47 LEU QQD . 19978 1 258 . 2 2 17 17 LEU HD13 H 1 0.961 0.010 . . . . . . 47 LEU QQD . 19978 1 259 . 2 2 17 17 LEU HD21 H 1 0.961 0.010 . . . . . . 47 LEU QQD . 19978 1 260 . 2 2 17 17 LEU HD22 H 1 0.961 0.010 . . . . . . 47 LEU QQD . 19978 1 261 . 2 2 17 17 LEU HD23 H 1 0.961 0.010 . . . . . . 47 LEU QQD . 19978 1 262 . 2 2 18 18 VAL H H 1 8.557 0.011 . . . . . . 48 VAL H . 19978 1 263 . 2 2 18 18 VAL HA H 1 3.883 0.011 . . . . . . 48 VAL HA . 19978 1 264 . 2 2 18 18 VAL HB H 1 2.112 0.016 . . . . . . 48 VAL HB . 19978 1 265 . 2 2 18 18 VAL HG11 H 1 1.036 0.010 . . . . . . 48 VAL QG1 . 19978 1 266 . 2 2 18 18 VAL HG12 H 1 1.036 0.010 . . . . . . 48 VAL QG1 . 19978 1 267 . 2 2 18 18 VAL HG13 H 1 1.036 0.010 . . . . . . 48 VAL QG1 . 19978 1 268 . 2 2 18 18 VAL HG21 H 1 0.897 0.011 . . . . . . 48 VAL QG2 . 19978 1 269 . 2 2 18 18 VAL HG22 H 1 0.897 0.011 . . . . . . 48 VAL QG2 . 19978 1 270 . 2 2 18 18 VAL HG23 H 1 0.897 0.011 . . . . . . 48 VAL QG2 . 19978 1 271 . 2 2 19 19 CYS H H 1 8.755 0.011 . . . . . . 49 CYS H . 19978 1 272 . 2 2 19 19 CYS HA H 1 4.805 0.010 . . . . . . 49 CYS HA . 19978 1 273 . 2 2 19 19 CYS HB2 H 1 3.281 0.013 . . . . . . 49 CYS HB2 . 19978 1 274 . 2 2 19 19 CYS HB3 H 1 2.953 0.012 . . . . . . 49 CYS HB3 . 19978 1 275 . 2 2 20 20 GLY H H 1 7.718 0.012 . . . . . . 50 GLY H . 19978 1 276 . 2 2 20 20 GLY HA2 H 1 3.968 0.011 . . . . . . 50 GLY QA . 19978 1 277 . 2 2 20 20 GLY HA3 H 1 3.968 0.011 . . . . . . 50 GLY QA . 19978 1 278 . 2 2 21 21 GLU H H 1 8.544 0.011 . . . . . . 51 GLU H . 19978 1 279 . 2 2 21 21 GLU HA H 1 4.245 0.013 . . . . . . 51 GLU HA . 19978 1 280 . 2 2 21 21 GLU HB2 H 1 2.110 0.010 . . . . . . 51 GLU QB . 19978 1 281 . 2 2 21 21 GLU HB3 H 1 2.110 0.010 . . . . . . 51 GLU QB . 19978 1 282 . 2 2 21 21 GLU HG2 H 1 2.213 0.010 . . . . . . 51 GLU HG2 . 19978 1 283 . 2 2 21 21 GLU HG3 H 1 2.552 0.010 . . . . . . 51 GLU HG3 . 19978 1 284 . 2 2 22 22 ARG H H 1 8.030 0.013 . . . . . . 52 ARG H . 19978 1 285 . 2 2 22 22 ARG HA H 1 4.222 0.012 . . . . . . 52 ARG HA . 19978 1 286 . 2 2 22 22 ARG HB2 H 1 1.996 0.010 . . . . . . 52 ARG QB . 19978 1 287 . 2 2 22 22 ARG HB3 H 1 1.996 0.010 . . . . . . 52 ARG QB . 19978 1 288 . 2 2 22 22 ARG HG2 H 1 1.800 0.010 . . . . . . 52 ARG HG2 . 19978 1 289 . 2 2 22 22 ARG HG3 H 1 1.775 0.010 . . . . . . 52 ARG HG3 . 19978 1 290 . 2 2 22 22 ARG HD2 H 1 3.287 0.011 . . . . . . 52 ARG QD . 19978 1 291 . 2 2 22 22 ARG HD3 H 1 3.287 0.011 . . . . . . 52 ARG QD . 19978 1 292 . 2 2 22 22 ARG HE H 1 7.145 0.010 . . . . . . 52 ARG HE . 19978 1 293 . 2 2 23 23 GLY H H 1 7.654 0.011 . . . . . . 53 GLY H . 19978 1 294 . 2 2 23 23 GLY HA2 H 1 4.045 0.012 . . . . . . 53 GLY HA2 . 19978 1 295 . 2 2 23 23 GLY HA3 H 1 3.848 0.011 . . . . . . 53 GLY HA3 . 19978 1 296 . 2 2 24 24 PHE H H 1 7.726 0.011 . . . . . . 54 PHE H . 19978 1 297 . 2 2 24 24 PHE HA H 1 4.894 0.014 . . . . . . 54 PHE HA . 19978 1 298 . 2 2 24 24 PHE HB2 H 1 3.155 0.012 . . . . . . 54 PHE HB2 . 19978 1 299 . 2 2 24 24 PHE HB3 H 1 2.931 0.015 . . . . . . 54 PHE HB3 . 19978 1 300 . 2 2 24 24 PHE HD1 H 1 6.896 0.011 . . . . . . 54 PHE QD . 19978 1 301 . 2 2 24 24 PHE HD2 H 1 6.896 0.011 . . . . . . 54 PHE QD . 19978 1 302 . 2 2 24 24 PHE HE1 H 1 7.045 0.010 . . . . . . 54 PHE QE . 19978 1 303 . 2 2 24 24 PHE HE2 H 1 7.045 0.010 . . . . . . 54 PHE QE . 19978 1 304 . 2 2 25 25 PHE H H 1 8.348 0.012 . . . . . . 55 PHE H . 19978 1 305 . 2 2 25 25 PHE HA H 1 4.704 0.012 . . . . . . 55 PHE HA . 19978 1 306 . 2 2 25 25 PHE HB2 H 1 3.140 0.014 . . . . . . 55 PHE HB2 . 19978 1 307 . 2 2 25 25 PHE HB3 H 1 3.070 0.011 . . . . . . 55 PHE HB3 . 19978 1 308 . 2 2 25 25 PHE HD1 H 1 7.201 0.012 . . . . . . 55 PHE QD . 19978 1 309 . 2 2 25 25 PHE HD2 H 1 7.201 0.012 . . . . . . 55 PHE QD . 19978 1 310 . 2 2 25 25 PHE HE1 H 1 7.290 0.010 . . . . . . 55 PHE QE . 19978 1 311 . 2 2 25 25 PHE HE2 H 1 7.290 0.010 . . . . . . 55 PHE QE . 19978 1 312 . 2 2 26 26 TYR H H 1 8.040 0.013 . . . . . . 56 TYR H . 19978 1 313 . 2 2 26 26 TYR HA H 1 4.639 0.012 . . . . . . 56 TYR HA . 19978 1 314 . 2 2 26 26 TYR HB2 H 1 2.985 0.016 . . . . . . 56 TYR HB2 . 19978 1 315 . 2 2 26 26 TYR HB3 H 1 2.958 0.011 . . . . . . 56 TYR HB3 . 19978 1 316 . 2 2 26 26 TYR HD1 H 1 7.049 0.012 . . . . . . 56 TYR QD . 19978 1 317 . 2 2 26 26 TYR HD2 H 1 7.049 0.012 . . . . . . 56 TYR QD . 19978 1 318 . 2 2 26 26 TYR HE1 H 1 6.761 0.010 . . . . . . 56 TYR QE . 19978 1 319 . 2 2 26 26 TYR HE2 H 1 6.761 0.010 . . . . . . 56 TYR QE . 19978 1 320 . 2 2 27 27 THR H H 1 7.822 0.012 . . . . . . 57 THR H . 19978 1 321 . 2 2 27 27 THR HA H 1 4.346 0.010 . . . . . . 57 THR HA . 19978 1 322 . 2 2 27 27 THR HB H 1 4.109 0.011 . . . . . . 57 THR HB . 19978 1 323 . 2 2 27 27 THR HG21 H 1 1.165 0.010 . . . . . . 57 THR QG2 . 19978 1 324 . 2 2 27 27 THR HG22 H 1 1.165 0.010 . . . . . . 57 THR QG2 . 19978 1 325 . 2 2 27 27 THR HG23 H 1 1.165 0.010 . . . . . . 57 THR QG2 . 19978 1 326 . 2 2 28 28 LYS H H 1 8.209 0.011 . . . . . . 58 LYS H . 19978 1 327 . 2 2 28 28 LYS HA H 1 4.497 0.013 . . . . . . 58 LYS HA . 19978 1 328 . 2 2 28 28 LYS HB2 H 1 1.832 0.010 . . . . . . 58 LYS HB2 . 19978 1 329 . 2 2 28 28 LYS HB3 H 1 1.747 0.010 . . . . . . 58 LYS HB3 . 19978 1 330 . 2 2 28 28 LYS HG2 H 1 1.472 0.010 . . . . . . 58 LYS QG . 19978 1 331 . 2 2 28 28 LYS HG3 H 1 1.472 0.010 . . . . . . 58 LYS QG . 19978 1 332 . 2 2 28 28 LYS HD2 H 1 1.697 0.010 . . . . . . 58 LYS QD . 19978 1 333 . 2 2 28 28 LYS HD3 H 1 1.697 0.010 . . . . . . 58 LYS QD . 19978 1 334 . 2 2 28 28 LYS HE2 H 1 3.006 0.012 . . . . . . 58 LYS QE . 19978 1 335 . 2 2 28 28 LYS HE3 H 1 3.006 0.012 . . . . . . 58 LYS QE . 19978 1 336 . 2 2 29 29 PRO HA H 1 4.525 0.011 . . . . . . 59 PRO HA . 19978 1 337 . 2 2 29 29 PRO HB2 H 1 2.297 0.012 . . . . . . 59 PRO QB . 19978 1 338 . 2 2 29 29 PRO HB3 H 1 2.297 0.012 . . . . . . 59 PRO QB . 19978 1 339 . 2 2 29 29 PRO HG2 H 1 1.985 0.010 . . . . . . 59 PRO QG . 19978 1 340 . 2 2 29 29 PRO HG3 H 1 1.985 0.010 . . . . . . 59 PRO QG . 19978 1 341 . 2 2 29 29 PRO HD2 H 1 3.816 0.012 . . . . . . 59 PRO HD2 . 19978 1 342 . 2 2 29 29 PRO HD3 H 1 3.655 0.011 . . . . . . 59 PRO HD3 . 19978 1 343 . 2 2 30 30 THR H H 1 8.114 0.013 . . . . . . 60 THR H . 19978 1 344 . 2 2 30 30 THR HA H 1 4.433 0.010 . . . . . . 60 THR HA . 19978 1 345 . 2 2 30 30 THR HB H 1 4.403 0.010 . . . . . . 60 THR HB . 19978 1 346 . 2 2 30 30 THR HG21 H 1 1.231 0.010 . . . . . . 60 THR QG2 . 19978 1 347 . 2 2 30 30 THR HG22 H 1 1.231 0.010 . . . . . . 60 THR QG2 . 19978 1 348 . 2 2 30 30 THR HG23 H 1 1.231 0.010 . . . . . . 60 THR QG2 . 19978 1 stop_ save_