################################### # 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 18858 _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 TOCSY' . . . 18858 1 2 '2D 1H-1H NOESY' . . . 18858 1 3 '2D 1H-1H NOESY' . . . 18858 1 4 '2D 1H-13C HSQC' . . . 18858 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 3.962 0.001 . . . . . A 1 GLY HA2 . 18858 1 2 . 1 1 1 1 GLY HA3 H 1 3.962 0.001 . . . . . A 1 GLY HA3 . 18858 1 3 . 1 1 2 2 ILE H H 1 8.399 0.001 . . . . . A 2 ILE H . 18858 1 4 . 1 1 2 2 ILE HA H 1 3.888 0.012 . . . . . A 2 ILE HA . 18858 1 5 . 1 1 2 2 ILE HB H 1 1.252 0.001 . . . . . A 2 ILE HB . 18858 1 6 . 1 1 2 2 ILE HG12 H 1 1.163 0.010 . . . . . A 2 ILE HG12 . 18858 1 7 . 1 1 2 2 ILE HG13 H 1 0.927 0.002 . . . . . A 2 ILE HG13 . 18858 1 8 . 1 1 2 2 ILE HG21 H 1 0.709 0.058 . . . . . A 2 ILE HG21 . 18858 1 9 . 1 1 2 2 ILE HG22 H 1 0.709 0.058 . . . . . A 2 ILE HG22 . 18858 1 10 . 1 1 2 2 ILE HG23 H 1 0.709 0.058 . . . . . A 2 ILE HG23 . 18858 1 11 . 1 1 2 2 ILE HD11 H 1 0.608 0.042 . . . . . A 2 ILE HD11 . 18858 1 12 . 1 1 2 2 ILE HD12 H 1 0.608 0.042 . . . . . A 2 ILE HD12 . 18858 1 13 . 1 1 2 2 ILE HD13 H 1 0.608 0.042 . . . . . A 2 ILE HD13 . 18858 1 14 . 1 1 3 3 VAL H H 1 7.945 0.003 . . . . . A 3 VAL H . 18858 1 15 . 1 1 3 3 VAL HA H 1 3.635 0.001 . . . . . A 3 VAL HA . 18858 1 16 . 1 1 3 3 VAL HB H 1 1.979 0.003 . . . . . A 3 VAL HB . 18858 1 17 . 1 1 3 3 VAL HG11 H 1 0.922 0.002 . . . . . A 3 VAL HG11 . 18858 1 18 . 1 1 3 3 VAL HG12 H 1 0.922 0.002 . . . . . A 3 VAL HG12 . 18858 1 19 . 1 1 3 3 VAL HG13 H 1 0.922 0.002 . . . . . A 3 VAL HG13 . 18858 1 20 . 1 1 3 3 VAL HG21 H 1 0.871 0.001 . . . . . A 3 VAL HG21 . 18858 1 21 . 1 1 3 3 VAL HG22 H 1 0.871 0.001 . . . . . A 3 VAL HG22 . 18858 1 22 . 1 1 3 3 VAL HG23 H 1 0.871 0.001 . . . . . A 3 VAL HG23 . 18858 1 23 . 1 1 4 4 GLU H H 1 8.038 0.002 . . . . . A 4 GLU H . 18858 1 24 . 1 1 4 4 GLU HA H 1 4.197 0.002 . . . . . A 4 GLU HA . 18858 1 25 . 1 1 4 4 GLU HB2 H 1 2.059 0.001 . . . . . A 4 GLU HB2 . 18858 1 26 . 1 1 4 4 GLU HG2 H 1 2.475 0.001 . . . . . A 4 GLU HG2 . 18858 1 27 . 1 1 5 5 GLN H H 1 8.207 0.001 . . . . . A 5 GLN H . 18858 1 28 . 1 1 5 5 GLN HA H 1 3.994 0.016 . . . . . A 5 GLN HA . 18858 1 29 . 1 1 5 5 GLN HB2 H 1 2.070 0.007 . . . . . A 5 GLN HB2 . 18858 1 30 . 1 1 5 5 GLN HB3 H 1 1.998 0.009 . . . . . A 5 GLN HB3 . 18858 1 31 . 1 1 5 5 GLN HG2 H 1 2.443 0.027 . . . . . A 5 GLN HG2 . 18858 1 32 . 1 1 5 5 GLN HG3 H 1 2.347 0.008 . . . . . A 5 GLN HG3 . 18858 1 33 . 1 1 5 5 GLN HE21 H 1 7.402 0.003 . . . . . A 5 GLN HE21 . 18858 1 34 . 1 1 5 5 GLN HE22 H 1 6.871 0.001 . . . . . A 5 GLN HE22 . 18858 1 35 . 1 1 6 6 CYS H H 1 8.159 0.002 . . . . . A 6 CYS H . 18858 1 36 . 1 1 6 6 CYS HA H 1 4.841 0.001 . . . . . A 6 CYS HA . 18858 1 37 . 1 1 6 6 CYS HB2 H 1 3.265 0.001 . . . . . A 6 CYS HB2 . 18858 1 38 . 1 1 6 6 CYS HB3 H 1 2.827 0.002 . . . . . A 6 CYS HB3 . 18858 1 39 . 1 1 7 7 CYS H H 1 8.232 0.002 . . . . . A 7 CYS H . 18858 1 40 . 1 1 7 7 CYS HA H 1 4.781 0.001 . . . . . A 7 CYS HA . 18858 1 41 . 1 1 7 7 CYS HB2 H 1 3.714 0.001 . . . . . A 7 CYS HB2 . 18858 1 42 . 1 1 7 7 CYS HB3 H 1 3.281 0.005 . . . . . A 7 CYS HB3 . 18858 1 43 . 1 1 8 8 THR H H 1 8.079 0.001 . . . . . A 8 THR H . 18858 1 44 . 1 1 8 8 THR HA H 1 4.010 0.015 . . . . . A 8 THR HA . 18858 1 45 . 1 1 8 8 THR HB H 1 4.347 0.004 . . . . . A 8 THR HB . 18858 1 46 . 1 1 8 8 THR HG21 H 1 1.206 0.001 . . . . . A 8 THR HG21 . 18858 1 47 . 1 1 8 8 THR HG22 H 1 1.206 0.001 . . . . . A 8 THR HG22 . 18858 1 48 . 1 1 8 8 THR HG23 H 1 1.206 0.001 . . . . . A 8 THR HG23 . 18858 1 49 . 1 1 9 9 SER H H 1 7.384 0.002 . . . . . A 9 SER H . 18858 1 50 . 1 1 9 9 SER HA H 1 4.701 0.001 . . . . . A 9 SER HA . 18858 1 51 . 1 1 9 9 SER HB2 H 1 3.990 0.005 . . . . . A 9 SER HB2 . 18858 1 52 . 1 1 9 9 SER HB3 H 1 3.830 0.003 . . . . . A 9 SER HB3 . 18858 1 53 . 1 1 10 10 ILE H H 1 7.751 0.003 . . . . . A 10 ILE H . 18858 1 54 . 1 1 10 10 ILE HA H 1 4.386 0.006 . . . . . A 10 ILE HA . 18858 1 55 . 1 1 10 10 ILE HB H 1 1.533 0.006 . . . . . A 10 ILE HB . 18858 1 56 . 1 1 10 10 ILE HG12 H 1 1.112 0.004 . . . . . A 10 ILE HG12 . 18858 1 57 . 1 1 10 10 ILE HG13 H 1 0.478 0.003 . . . . . A 10 ILE HG13 . 18858 1 58 . 1 1 10 10 ILE HG21 H 1 0.636 0.001 . . . . . A 10 ILE HG21 . 18858 1 59 . 1 1 10 10 ILE HG22 H 1 0.636 0.001 . . . . . A 10 ILE HG22 . 18858 1 60 . 1 1 10 10 ILE HG23 H 1 0.636 0.001 . . . . . A 10 ILE HG23 . 18858 1 61 . 1 1 10 10 ILE HD11 H 1 0.539 0.002 . . . . . A 10 ILE HD11 . 18858 1 62 . 1 1 10 10 ILE HD12 H 1 0.539 0.002 . . . . . A 10 ILE HD12 . 18858 1 63 . 1 1 10 10 ILE HD13 H 1 0.539 0.002 . . . . . A 10 ILE HD13 . 18858 1 64 . 1 1 11 11 CYS H H 1 9.481 0.002 . . . . . A 11 CYS H . 18858 1 65 . 1 1 11 11 CYS HA H 1 5.013 0.002 . . . . . A 11 CYS HA . 18858 1 66 . 1 1 11 11 CYS HB2 H 1 3.256 0.003 . . . . . A 11 CYS HB2 . 18858 1 67 . 1 1 11 11 CYS HB3 H 1 3.089 0.002 . . . . . A 11 CYS HB3 . 18858 1 68 . 1 1 12 12 SER H H 1 8.572 0.001 . . . . . A 12 SER H . 18858 1 69 . 1 1 12 12 SER HA H 1 4.564 0.006 . . . . . A 12 SER HA . 18858 1 70 . 1 1 12 12 SER HB2 H 1 4.276 0.003 . . . . . A 12 SER HB2 . 18858 1 71 . 1 1 12 12 SER HB3 H 1 3.938 0.005 . . . . . A 12 SER HB3 . 18858 1 72 . 1 1 13 13 LEU H H 1 8.635 0.001 . . . . . A 13 LEU H . 18858 1 73 . 1 1 13 13 LEU HA H 1 3.926 0.002 . . . . . A 13 LEU HA . 18858 1 74 . 1 1 13 13 LEU HB2 H 1 1.497 0.003 . . . . . A 13 LEU HB2 . 18858 1 75 . 1 1 13 13 LEU HB3 H 1 1.423 0.005 . . . . . A 13 LEU HB3 . 18858 1 76 . 1 1 13 13 LEU HD11 H 1 0.854 0.002 . . . . . A 13 LEU HD11 . 18858 1 77 . 1 1 13 13 LEU HD12 H 1 0.854 0.002 . . . . . A 13 LEU HD12 . 18858 1 78 . 1 1 13 13 LEU HD13 H 1 0.854 0.002 . . . . . A 13 LEU HD13 . 18858 1 79 . 1 1 13 13 LEU HD21 H 1 0.782 0.005 . . . . . A 13 LEU HD21 . 18858 1 80 . 1 1 13 13 LEU HD22 H 1 0.782 0.005 . . . . . A 13 LEU HD22 . 18858 1 81 . 1 1 13 13 LEU HD23 H 1 0.782 0.005 . . . . . A 13 LEU HD23 . 18858 1 82 . 1 1 14 14 TYR H H 1 7.466 0.001 . . . . . A 14 TYR H . 18858 1 83 . 1 1 14 14 TYR HA H 1 4.119 0.001 . . . . . A 14 TYR HA . 18858 1 84 . 1 1 14 14 TYR HB2 H 1 2.955 0.003 . . . . . A 14 TYR HB2 . 18858 1 85 . 1 1 14 14 TYR HB3 H 1 2.909 0.005 . . . . . A 14 TYR HB3 . 18858 1 86 . 1 1 14 14 TYR HD1 H 1 7.053 0.002 . . . . . A 14 TYR HD1 . 18858 1 87 . 1 1 14 14 TYR HD2 H 1 7.053 0.002 . . . . . A 14 TYR HD2 . 18858 1 88 . 1 1 14 14 TYR HE1 H 1 6.822 0.003 . . . . . A 14 TYR HE1 . 18858 1 89 . 1 1 14 14 TYR HE2 H 1 6.822 0.003 . . . . . A 14 TYR HE2 . 18858 1 90 . 1 1 15 15 GLN H H 1 7.507 0.002 . . . . . A 15 GLN H . 18858 1 91 . 1 1 15 15 GLN HA H 1 3.947 0.004 . . . . . A 15 GLN HA . 18858 1 92 . 1 1 15 15 GLN HB3 H 1 1.985 0.005 . . . . . A 15 GLN HB3 . 18858 1 93 . 1 1 15 15 GLN HG2 H 1 2.412 0.008 . . . . . A 15 GLN HG2 . 18858 1 94 . 1 1 15 15 GLN HG3 H 1 2.342 0.005 . . . . . A 15 GLN HG3 . 18858 1 95 . 1 1 15 15 GLN HE21 H 1 7.053 0.002 . . . . . A 15 GLN HE21 . 18858 1 96 . 1 1 15 15 GLN HE22 H 1 6.823 0.003 . . . . . A 15 GLN HE22 . 18858 1 97 . 1 1 16 16 LEU H H 1 7.991 0.002 . . . . . A 16 LEU H . 18858 1 98 . 1 1 16 16 LEU HA H 1 4.112 0.002 . . . . . A 16 LEU HA . 18858 1 99 . 1 1 16 16 LEU HB2 H 1 1.869 0.003 . . . . . A 16 LEU HB2 . 18858 1 100 . 1 1 16 16 LEU HB3 H 1 1.583 0.008 . . . . . A 16 LEU HB3 . 18858 1 101 . 1 1 16 16 LEU HG H 1 1.699 0.005 . . . . . A 16 LEU HG . 18858 1 102 . 1 1 16 16 LEU HD11 H 1 0.799 0.006 . . . . . A 16 LEU HD11 . 18858 1 103 . 1 1 16 16 LEU HD12 H 1 0.799 0.006 . . . . . A 16 LEU HD12 . 18858 1 104 . 1 1 16 16 LEU HD13 H 1 0.799 0.006 . . . . . A 16 LEU HD13 . 18858 1 105 . 1 1 16 16 LEU HD21 H 1 0.756 0.005 . . . . . A 16 LEU HD21 . 18858 1 106 . 1 1 16 16 LEU HD22 H 1 0.756 0.005 . . . . . A 16 LEU HD22 . 18858 1 107 . 1 1 16 16 LEU HD23 H 1 0.756 0.005 . . . . . A 16 LEU HD23 . 18858 1 108 . 1 1 17 17 GLU H H 1 8.014 0.002 . . . . . A 17 GLU H . 18858 1 109 . 1 1 17 17 GLU HA H 1 4.122 0.002 . . . . . A 17 GLU HA . 18858 1 110 . 1 1 17 17 GLU HB2 H 1 2.066 0.003 . . . . . A 17 GLU HB2 . 18858 1 111 . 1 1 17 17 GLU HB3 H 1 1.994 0.004 . . . . . A 17 GLU HB3 . 18858 1 112 . 1 1 17 17 GLU HG2 H 1 2.529 0.007 . . . . . A 17 GLU HG2 . 18858 1 113 . 1 1 17 17 GLU HG3 H 1 2.328 0.006 . . . . . A 17 GLU HG3 . 18858 1 114 . 1 1 18 18 ASN H H 1 7.399 0.001 . . . . . A 18 ASN H . 18858 1 115 . 1 1 18 18 ASN HA H 1 4.412 0.003 . . . . . A 18 ASN HA . 18858 1 116 . 1 1 18 18 ASN HB2 H 1 2.573 0.004 . . . . . A 18 ASN HB2 . 18858 1 117 . 1 1 18 18 ASN HB3 H 1 2.466 0.002 . . . . . A 18 ASN HB3 . 18858 1 118 . 1 1 18 18 ASN HD21 H 1 7.117 0.001 . . . . . A 18 ASN HD21 . 18858 1 119 . 1 1 18 18 ASN HD22 H 1 6.371 0.001 . . . . . A 18 ASN HD22 . 18858 1 120 . 1 1 19 19 TYR H H 1 7.846 0.001 . . . . . A 19 TYR H . 18858 1 121 . 1 1 19 19 TYR HA H 1 4.359 0.007 . . . . . A 19 TYR HA . 18858 1 122 . 1 1 19 19 TYR HB2 H 1 3.296 0.001 . . . . . A 19 TYR HB2 . 18858 1 123 . 1 1 19 19 TYR HB3 H 1 2.916 0.001 . . . . . A 19 TYR HB3 . 18858 1 124 . 1 1 19 19 TYR HD1 H 1 6.736 0.001 . . . . . A 19 TYR HD1 . 18858 1 125 . 1 1 19 19 TYR HD2 H 1 6.736 0.001 . . . . . A 19 TYR HD2 . 18858 1 126 . 1 1 19 19 TYR HE1 H 1 7.279 0.001 . . . . . A 19 TYR HE1 . 18858 1 127 . 1 1 19 19 TYR HE2 H 1 7.279 0.001 . . . . . A 19 TYR HE2 . 18858 1 128 . 1 1 20 20 CYS H H 1 7.363 0.002 . . . . . A 20 CYS H . 18858 1 129 . 1 1 20 20 CYS HA H 1 4.753 0.001 . . . . . A 20 CYS HA . 18858 1 130 . 1 1 20 20 CYS HB2 H 1 3.162 0.001 . . . . . A 20 CYS HB2 . 18858 1 131 . 1 1 20 20 CYS HB3 H 1 2.775 0.001 . . . . . A 20 CYS HB3 . 18858 1 132 . 1 1 21 21 ASN H H 1 8.027 0.001 . . . . . A 21 ASN H . 18858 1 133 . 1 1 21 21 ASN HA H 1 4.673 0.002 . . . . . A 21 ASN HA . 18858 1 134 . 1 1 21 21 ASN HB2 H 1 2.814 0.005 . . . . . A 21 ASN HB2 . 18858 1 135 . 1 1 21 21 ASN HB3 H 1 2.698 0.005 . . . . . A 21 ASN HB3 . 18858 1 136 . 1 1 21 21 ASN HD21 H 1 6.611 0.001 . . . . . A 21 ASN HD21 . 18858 1 137 . 1 1 21 21 ASN HD22 H 1 7.417 0.001 . . . . . A 21 ASN HD22 . 18858 1 138 . 2 2 1 1 PHE HA H 1 4.268 0.001 . . . . . B 1 PHE HA . 18858 1 139 . 2 2 1 1 PHE HB2 H 1 3.179 0.003 . . . . . B 1 PHE HB2 . 18858 1 140 . 2 2 1 1 PHE HB3 H 1 3.130 0.007 . . . . . B 1 PHE HB3 . 18858 1 141 . 2 2 1 1 PHE HE1 H 1 7.366 0.002 . . . . . B 1 PHE HE1 . 18858 1 142 . 2 2 1 1 PHE HE2 H 1 7.366 0.002 . . . . . B 1 PHE HE2 . 18858 1 143 . 2 2 1 1 PHE HZ H 1 7.250 0.003 . . . . . B 1 PHE HZ . 18858 1 144 . 2 2 2 2 VAL H H 1 8.105 0.001 . . . . . B 2 VAL H . 18858 1 145 . 2 2 2 2 VAL HA H 1 4.084 0.001 . . . . . B 2 VAL HA . 18858 1 146 . 2 2 2 2 VAL HB H 1 1.941 0.002 . . . . . B 2 VAL HB . 18858 1 147 . 2 2 2 2 VAL HG21 H 1 0.862 0.004 . . . . . B 2 VAL HG21 . 18858 1 148 . 2 2 2 2 VAL HG22 H 1 0.862 0.004 . . . . . B 2 VAL HG22 . 18858 1 149 . 2 2 2 2 VAL HG23 H 1 0.862 0.004 . . . . . B 2 VAL HG23 . 18858 1 150 . 2 2 3 3 ASN H H 1 8.282 0.001 . . . . . B 3 ASN H . 18858 1 151 . 2 2 3 3 ASN HA H 1 4.633 0.001 . . . . . B 3 ASN HA . 18858 1 152 . 2 2 3 3 ASN HB2 H 1 2.751 0.006 . . . . . B 3 ASN HB2 . 18858 1 153 . 2 2 3 3 ASN HB3 H 1 2.679 0.006 . . . . . B 3 ASN HB3 . 18858 1 154 . 2 2 3 3 ASN HD21 H 1 7.469 0.002 . . . . . B 3 ASN HD21 . 18858 1 155 . 2 2 3 3 ASN HD22 H 1 6.790 0.001 . . . . . B 3 ASN HD22 . 18858 1 156 . 2 2 4 4 GLN H H 1 8.208 0.001 . . . . . B 4 GLN H . 18858 1 157 . 2 2 4 4 GLN HA H 1 4.391 0.002 . . . . . B 4 GLN HA . 18858 1 158 . 2 2 4 4 GLN HB2 H 1 2.072 0.008 . . . . . B 4 GLN HB2 . 18858 1 159 . 2 2 4 4 GLN HB3 H 1 1.811 0.005 . . . . . B 4 GLN HB3 . 18858 1 160 . 2 2 4 4 GLN HG2 H 1 2.227 0.004 . . . . . B 4 GLN HG2 . 18858 1 161 . 2 2 4 4 GLN HG3 H 1 2.163 0.006 . . . . . B 4 GLN HG3 . 18858 1 162 . 2 2 4 4 GLN HE21 H 1 7.351 0.004 . . . . . B 4 GLN HE21 . 18858 1 163 . 2 2 4 4 GLN HE22 H 1 6.649 0.001 . . . . . B 4 GLN HE22 . 18858 1 164 . 2 2 5 5 HIS H H 1 8.427 0.001 . . . . . B 5 HIS H . 18858 1 165 . 2 2 5 5 HIS HA H 1 4.395 0.004 . . . . . B 5 HIS HA . 18858 1 166 . 2 2 5 5 HIS HB2 H 1 3.524 0.005 . . . . . B 5 HIS HB2 . 18858 1 167 . 2 2 5 5 HIS HB3 H 1 3.231 0.003 . . . . . B 5 HIS HB3 . 18858 1 168 . 2 2 5 5 HIS HD2 H 1 7.357 0.001 . . . . . B 5 HIS HD2 . 18858 1 169 . 2 2 5 5 HIS HE1 H 1 8.498 0.002 . . . . . B 5 HIS HE1 . 18858 1 170 . 2 2 6 6 LEU H H 1 8.837 0.001 . . . . . B 6 LEU H . 18858 1 171 . 2 2 6 6 LEU HA H 1 4.446 0.011 . . . . . B 6 LEU HA . 18858 1 172 . 2 2 6 6 LEU HB2 H 1 1.685 0.001 . . . . . B 6 LEU HB2 . 18858 1 173 . 2 2 6 6 LEU HB3 H 1 0.922 0.002 . . . . . B 6 LEU HB3 . 18858 1 174 . 2 2 6 6 LEU HG H 1 1.543 0.003 . . . . . B 6 LEU HG . 18858 1 175 . 2 2 6 6 LEU HD11 H 1 0.838 0.003 . . . . . B 6 LEU HD11 . 18858 1 176 . 2 2 6 6 LEU HD12 H 1 0.838 0.003 . . . . . B 6 LEU HD12 . 18858 1 177 . 2 2 6 6 LEU HD13 H 1 0.838 0.003 . . . . . B 6 LEU HD13 . 18858 1 178 . 2 2 6 6 LEU HD21 H 1 0.716 0.003 . . . . . B 6 LEU HD21 . 18858 1 179 . 2 2 6 6 LEU HD22 H 1 0.716 0.003 . . . . . B 6 LEU HD22 . 18858 1 180 . 2 2 6 6 LEU HD23 H 1 0.716 0.003 . . . . . B 6 LEU HD23 . 18858 1 181 . 2 2 7 7 CYS H H 1 8.192 0.003 . . . . . B 7 CYS H . 18858 1 182 . 2 2 7 7 CYS HA H 1 4.901 0.001 . . . . . B 7 CYS HA . 18858 1 183 . 2 2 7 7 CYS HB2 H 1 3.191 0.001 . . . . . B 7 CYS HB2 . 18858 1 184 . 2 2 7 7 CYS HB3 H 1 2.945 0.003 . . . . . B 7 CYS HB3 . 18858 1 185 . 2 2 8 8 GLY H H 1 8.938 0.001 . . . . . B 8 GLY H . 18858 1 186 . 2 2 8 8 GLY HA2 H 1 3.963 0.002 . . . . . B 8 GLY HA2 . 18858 1 187 . 2 2 8 8 GLY HA3 H 1 3.769 0.002 . . . . . B 8 GLY HA3 . 18858 1 188 . 2 2 9 9 SER H H 1 8.942 0.001 . . . . . B 9 SER H . 18858 1 189 . 2 2 9 9 SER HA H 1 4.067 0.004 . . . . . B 9 SER HA . 18858 1 190 . 2 2 9 9 SER HB2 H 1 3.847 0.003 . . . . . B 9 SER HB2 . 18858 1 191 . 2 2 9 9 SER HB3 H 1 3.847 0.003 . . . . . B 9 SER HB3 . 18858 1 192 . 2 2 10 10 HIS H H 1 7.944 0.001 . . . . . B 10 HIS H . 18858 1 193 . 2 2 10 10 HIS HA H 1 4.465 0.002 . . . . . B 10 HIS HA . 18858 1 194 . 2 2 10 10 HIS HB2 H 1 3.521 0.002 . . . . . B 10 HIS HB2 . 18858 1 195 . 2 2 10 10 HIS HB3 H 1 3.241 0.001 . . . . . B 10 HIS HB3 . 18858 1 196 . 2 2 10 10 HIS HD2 H 1 7.428 0.001 . . . . . B 10 HIS HD2 . 18858 1 197 . 2 2 10 10 HIS HE1 H 1 8.643 0.001 . . . . . B 10 HIS HE1 . 18858 1 198 . 2 2 11 11 LEU H H 1 7.046 0.002 . . . . . B 11 LEU H . 18858 1 199 . 2 2 11 11 LEU HA H 1 3.972 0.001 . . . . . B 11 LEU HA . 18858 1 200 . 2 2 11 11 LEU HB2 H 1 1.858 0.002 . . . . . B 11 LEU HB2 . 18858 1 201 . 2 2 11 11 LEU HB3 H 1 1.197 0.004 . . . . . B 11 LEU HB3 . 18858 1 202 . 2 2 11 11 LEU HG H 1 1.341 0.004 . . . . . B 11 LEU HG . 18858 1 203 . 2 2 11 11 LEU HD11 H 1 0.793 0.002 . . . . . B 11 LEU HD11 . 18858 1 204 . 2 2 11 11 LEU HD12 H 1 0.793 0.002 . . . . . B 11 LEU HD12 . 18858 1 205 . 2 2 11 11 LEU HD13 H 1 0.793 0.002 . . . . . B 11 LEU HD13 . 18858 1 206 . 2 2 11 11 LEU HD21 H 1 0.726 0.003 . . . . . B 11 LEU HD21 . 18858 1 207 . 2 2 11 11 LEU HD22 H 1 0.726 0.003 . . . . . B 11 LEU HD22 . 18858 1 208 . 2 2 11 11 LEU HD23 H 1 0.726 0.003 . . . . . B 11 LEU HD23 . 18858 1 209 . 2 2 12 12 VAL H H 1 7.244 0.001 . . . . . B 12 VAL H . 18858 1 210 . 2 2 12 12 VAL HA H 1 3.345 0.003 . . . . . B 12 VAL HA . 18858 1 211 . 2 2 12 12 VAL HB H 1 2.039 0.003 . . . . . B 12 VAL HB . 18858 1 212 . 2 2 12 12 VAL HG11 H 1 0.956 0.001 . . . . . B 12 VAL HG11 . 18858 1 213 . 2 2 12 12 VAL HG12 H 1 0.956 0.001 . . . . . B 12 VAL HG12 . 18858 1 214 . 2 2 12 12 VAL HG13 H 1 0.956 0.001 . . . . . B 12 VAL HG13 . 18858 1 215 . 2 2 12 12 VAL HG21 H 1 0.917 0.001 . . . . . B 12 VAL HG21 . 18858 1 216 . 2 2 12 12 VAL HG22 H 1 0.917 0.001 . . . . . B 12 VAL HG22 . 18858 1 217 . 2 2 12 12 VAL HG23 H 1 0.917 0.001 . . . . . B 12 VAL HG23 . 18858 1 218 . 2 2 13 13 GLU H H 1 7.936 0.002 . . . . . B 13 GLU H . 18858 1 219 . 2 2 13 13 GLU HA H 1 4.046 0.001 . . . . . B 13 GLU HA . 18858 1 220 . 2 2 13 13 GLU HB2 H 1 2.130 0.003 . . . . . B 13 GLU HB2 . 18858 1 221 . 2 2 13 13 GLU HB3 H 1 2.055 0.003 . . . . . B 13 GLU HB3 . 18858 1 222 . 2 2 13 13 GLU HG2 H 1 2.507 0.003 . . . . . B 13 GLU HG2 . 18858 1 223 . 2 2 13 13 GLU HG3 H 1 2.507 0.003 . . . . . B 13 GLU HG3 . 18858 1 224 . 2 2 14 14 ALA H H 1 7.732 0.001 . . . . . B 14 ALA H . 18858 1 225 . 2 2 14 14 ALA HA H 1 4.044 0.002 . . . . . B 14 ALA HA . 18858 1 226 . 2 2 14 14 ALA HB1 H 1 1.444 0.004 . . . . . B 14 ALA HB1 . 18858 1 227 . 2 2 14 14 ALA HB2 H 1 1.444 0.004 . . . . . B 14 ALA HB2 . 18858 1 228 . 2 2 14 14 ALA HB3 H 1 1.444 0.004 . . . . . B 14 ALA HB3 . 18858 1 229 . 2 2 15 15 LEU H H 1 8.057 0.001 . . . . . B 15 LEU H . 18858 1 230 . 2 2 15 15 LEU HA H 1 3.887 0.002 . . . . . B 15 LEU HA . 18858 1 231 . 2 2 15 15 LEU HB2 H 1 1.487 0.005 . . . . . B 15 LEU HB2 . 18858 1 232 . 2 2 15 15 LEU HB3 H 1 1.442 0.004 . . . . . B 15 LEU HB3 . 18858 1 233 . 2 2 15 15 LEU HG H 1 1.009 0.006 . . . . . B 15 LEU HG . 18858 1 234 . 2 2 15 15 LEU HD11 H 1 0.673 0.001 . . . . . B 15 LEU HD11 . 18858 1 235 . 2 2 15 15 LEU HD12 H 1 0.673 0.001 . . . . . B 15 LEU HD12 . 18858 1 236 . 2 2 15 15 LEU HD13 H 1 0.673 0.001 . . . . . B 15 LEU HD13 . 18858 1 237 . 2 2 15 15 LEU HD21 H 1 0.537 0.001 . . . . . B 15 LEU HD21 . 18858 1 238 . 2 2 15 15 LEU HD22 H 1 0.537 0.001 . . . . . B 15 LEU HD22 . 18858 1 239 . 2 2 15 15 LEU HD23 H 1 0.537 0.001 . . . . . B 15 LEU HD23 . 18858 1 240 . 2 2 16 16 TYR H H 1 8.161 0.001 . . . . . B 16 TYR H . 18858 1 241 . 2 2 16 16 TYR HA H 1 4.182 0.001 . . . . . B 16 TYR HA . 18858 1 242 . 2 2 16 16 TYR HB2 H 1 3.102 0.001 . . . . . B 16 TYR HB2 . 18858 1 243 . 2 2 16 16 TYR HB3 H 1 3.102 0.001 . . . . . B 16 TYR HB3 . 18858 1 244 . 2 2 16 16 TYR HD1 H 1 7.098 0.003 . . . . . B 16 TYR HD1 . 18858 1 245 . 2 2 16 16 TYR HD2 H 1 7.098 0.003 . . . . . B 16 TYR HD2 . 18858 1 246 . 2 2 16 16 TYR HE1 H 1 6.738 0.001 . . . . . B 16 TYR HE1 . 18858 1 247 . 2 2 16 16 TYR HE2 H 1 6.738 0.001 . . . . . B 16 TYR HE2 . 18858 1 248 . 2 2 17 17 LEU H H 1 7.921 0.001 . . . . . B 17 LEU H . 18858 1 249 . 2 2 17 17 LEU HA H 1 4.036 0.001 . . . . . B 17 LEU HA . 18858 1 250 . 2 2 17 17 LEU HB2 H 1 1.876 0.005 . . . . . B 17 LEU HB2 . 18858 1 251 . 2 2 17 17 LEU HB3 H 1 1.607 0.004 . . . . . B 17 LEU HB3 . 18858 1 252 . 2 2 17 17 LEU HG H 1 1.839 0.002 . . . . . B 17 LEU HG . 18858 1 253 . 2 2 17 17 LEU HD11 H 1 0.928 0.002 . . . . . B 17 LEU HD11 . 18858 1 254 . 2 2 17 17 LEU HD12 H 1 0.928 0.002 . . . . . B 17 LEU HD12 . 18858 1 255 . 2 2 17 17 LEU HD13 H 1 0.928 0.002 . . . . . B 17 LEU HD13 . 18858 1 256 . 2 2 17 17 LEU HD21 H 1 0.902 0.004 . . . . . B 17 LEU HD21 . 18858 1 257 . 2 2 17 17 LEU HD22 H 1 0.902 0.004 . . . . . B 17 LEU HD22 . 18858 1 258 . 2 2 17 17 LEU HD23 H 1 0.902 0.004 . . . . . B 17 LEU HD23 . 18858 1 259 . 2 2 18 18 VAL H H 1 8.441 0.002 . . . . . B 18 VAL H . 18858 1 260 . 2 2 18 18 VAL HA H 1 3.803 0.002 . . . . . B 18 VAL HA . 18858 1 261 . 2 2 18 18 VAL HB H 1 2.073 0.001 . . . . . B 18 VAL HB . 18858 1 262 . 2 2 18 18 VAL HG11 H 1 0.996 0.001 . . . . . B 18 VAL HG11 . 18858 1 263 . 2 2 18 18 VAL HG12 H 1 0.996 0.001 . . . . . B 18 VAL HG12 . 18858 1 264 . 2 2 18 18 VAL HG13 H 1 0.996 0.001 . . . . . B 18 VAL HG13 . 18858 1 265 . 2 2 18 18 VAL HG21 H 1 0.855 0.001 . . . . . B 18 VAL HG21 . 18858 1 266 . 2 2 18 18 VAL HG22 H 1 0.855 0.001 . . . . . B 18 VAL HG22 . 18858 1 267 . 2 2 18 18 VAL HG23 H 1 0.855 0.001 . . . . . B 18 VAL HG23 . 18858 1 268 . 2 2 19 19 CYS H H 1 8.627 0.002 . . . . . B 19 CYS H . 18858 1 269 . 2 2 19 19 CYS HA H 1 4.709 0.003 . . . . . B 19 CYS HA . 18858 1 270 . 2 2 19 19 CYS HB2 H 1 3.185 0.004 . . . . . B 19 CYS HB2 . 18858 1 271 . 2 2 19 19 CYS HB3 H 1 2.894 0.005 . . . . . B 19 CYS HB3 . 18858 1 272 . 2 2 20 20 GLY H H 1 7.776 0.002 . . . . . B 20 GLY H . 18858 1 273 . 2 2 20 20 GLY HA2 H 1 3.872 0.004 . . . . . B 20 GLY HA2 . 18858 1 274 . 2 2 20 20 GLY HA3 H 1 3.872 0.004 . . . . . B 20 GLY HA3 . 18858 1 275 . 2 2 21 21 GLU H H 1 8.211 0.002 . . . . . B 21 GLU H . 18858 1 276 . 2 2 21 21 GLU HA H 1 4.190 0.002 . . . . . B 21 GLU HA . 18858 1 277 . 2 2 21 21 GLU HB2 H 1 2.149 0.002 . . . . . B 21 GLU HB2 . 18858 1 278 . 2 2 21 21 GLU HB3 H 1 2.054 0.001 . . . . . B 21 GLU HB3 . 18858 1 279 . 2 2 21 21 GLU HG2 H 1 2.490 0.002 . . . . . B 21 GLU HG2 . 18858 1 280 . 2 2 21 21 GLU HG3 H 1 2.490 0.002 . . . . . B 21 GLU HG3 . 18858 1 281 . 2 2 22 22 ARG H H 1 7.862 0.001 . . . . . B 22 ARG H . 18858 1 282 . 2 2 22 22 ARG HA H 1 4.170 0.004 . . . . . B 22 ARG HA . 18858 1 283 . 2 2 22 22 ARG HB3 H 1 1.893 0.006 . . . . . B 22 ARG HB3 . 18858 1 284 . 2 2 22 22 ARG HG2 H 1 1.704 0.004 . . . . . B 22 ARG HG2 . 18858 1 285 . 2 2 22 22 ARG HG3 H 1 1.704 0.004 . . . . . B 22 ARG HG3 . 18858 1 286 . 2 2 22 22 ARG HD2 H 1 3.197 0.001 . . . . . B 22 ARG HD2 . 18858 1 287 . 2 2 22 22 ARG HD3 H 1 3.197 0.001 . . . . . B 22 ARG HD3 . 18858 1 288 . 2 2 22 22 ARG HE H 1 7.125 0.002 . . . . . B 22 ARG HE . 18858 1 289 . 2 2 23 23 GLY H H 1 7.710 0.001 . . . . . B 23 GLY H . 18858 1 290 . 2 2 23 23 GLY HA2 H 1 3.902 0.007 . . . . . B 23 GLY HA2 . 18858 1 291 . 2 2 23 23 GLY HA3 H 1 3.773 0.003 . . . . . B 23 GLY HA3 . 18858 1 292 . 2 2 24 24 PHE H H 1 7.623 0.001 . . . . . B 24 PHE H . 18858 1 293 . 2 2 24 24 PHE HA H 1 4.683 0.007 . . . . . B 24 PHE HA . 18858 1 294 . 2 2 24 24 PHE HB2 H 1 3.021 0.004 . . . . . B 24 PHE HB2 . 18858 1 295 . 2 2 24 24 PHE HB3 H 1 2.854 0.009 . . . . . B 24 PHE HB3 . 18858 1 296 . 2 2 24 24 PHE HD1 H 1 6.933 0.002 . . . . . B 24 PHE HD1 . 18858 1 297 . 2 2 24 24 PHE HD2 H 1 6.933 0.002 . . . . . B 24 PHE HD2 . 18858 1 298 . 2 2 24 24 PHE HE1 H 1 7.100 0.003 . . . . . B 24 PHE HE1 . 18858 1 299 . 2 2 24 24 PHE HE2 H 1 7.100 0.003 . . . . . B 24 PHE HE2 . 18858 1 300 . 2 2 25 25 PHE H H 1 8.056 0.002 . . . . . B 25 PHE H . 18858 1 301 . 2 2 25 25 PHE HA H 1 4.575 0.010 . . . . . B 25 PHE HA . 18858 1 302 . 2 2 25 25 PHE HB2 H 1 3.070 0.005 . . . . . B 25 PHE HB2 . 18858 1 303 . 2 2 25 25 PHE HB3 H 1 2.949 0.017 . . . . . B 25 PHE HB3 . 18858 1 304 . 2 2 25 25 PHE HD1 H 1 7.164 0.001 . . . . . B 25 PHE HD1 . 18858 1 305 . 2 2 25 25 PHE HD2 H 1 7.164 0.001 . . . . . B 25 PHE HD2 . 18858 1 306 . 2 2 25 25 PHE HE1 H 1 7.259 0.001 . . . . . B 25 PHE HE1 . 18858 1 307 . 2 2 25 25 PHE HE2 H 1 7.259 0.001 . . . . . B 25 PHE HE2 . 18858 1 308 . 2 2 26 26 TYR H H 1 7.821 0.001 . . . . . B 26 TYR H . 18858 1 309 . 2 2 26 26 TYR HA H 1 4.567 0.002 . . . . . B 26 TYR HA . 18858 1 310 . 2 2 26 26 TYR HB2 H 1 3.030 0.003 . . . . . B 26 TYR HB2 . 18858 1 311 . 2 2 26 26 TYR HB3 H 1 2.920 0.011 . . . . . B 26 TYR HB3 . 18858 1 312 . 2 2 26 26 TYR HD1 H 1 7.059 0.003 . . . . . B 26 TYR HD1 . 18858 1 313 . 2 2 26 26 TYR HD2 H 1 7.059 0.003 . . . . . B 26 TYR HD2 . 18858 1 314 . 2 2 26 26 TYR HE1 H 1 6.762 0.005 . . . . . B 26 TYR HE1 . 18858 1 315 . 2 2 26 26 TYR HE2 H 1 6.762 0.005 . . . . . B 26 TYR HE2 . 18858 1 316 . 2 2 27 27 THR H H 1 7.684 0.001 . . . . . B 27 THR H . 18858 1 317 . 2 2 27 27 THR HA H 1 4.307 0.001 . . . . . B 27 THR HA . 18858 1 318 . 2 2 27 27 THR HB H 1 4.080 0.002 . . . . . B 27 THR HB . 18858 1 319 . 2 2 27 27 THR HG21 H 1 1.123 0.001 . . . . . B 27 THR HG21 . 18858 1 320 . 2 2 27 27 THR HG22 H 1 1.123 0.001 . . . . . B 27 THR HG22 . 18858 1 321 . 2 2 27 27 THR HG23 H 1 1.123 0.001 . . . . . B 27 THR HG23 . 18858 1 322 . 2 2 28 28 LYS H H 1 8.004 0.002 . . . . . B 28 LYS H . 18858 1 323 . 2 2 28 28 LYS HA H 1 4.507 0.002 . . . . . B 28 LYS HA . 18858 1 324 . 2 2 28 28 LYS HB2 H 1 1.773 0.004 . . . . . B 28 LYS HB2 . 18858 1 325 . 2 2 28 28 LYS HB3 H 1 1.670 0.013 . . . . . B 28 LYS HB3 . 18858 1 326 . 2 2 28 28 LYS HG2 H 1 1.425 0.004 . . . . . B 28 LYS HG2 . 18858 1 327 . 2 2 28 28 LYS HG3 H 1 1.425 0.004 . . . . . B 28 LYS HG3 . 18858 1 328 . 2 2 28 28 LYS HD2 H 1 1.632 0.005 . . . . . B 28 LYS HD2 . 18858 1 329 . 2 2 28 28 LYS HD3 H 1 1.632 0.005 . . . . . B 28 LYS HD3 . 18858 1 330 . 2 2 28 28 LYS HE2 H 1 2.930 0.001 . . . . . B 28 LYS HE2 . 18858 1 331 . 2 2 28 28 LYS HE3 H 1 2.930 0.001 . . . . . B 28 LYS HE3 . 18858 1 332 . 2 2 29 29 PRO HA H 1 4.462 0.004 . . . . . B 29 PRO HA . 18858 1 333 . 2 2 29 29 PRO HB2 H 1 2.236 0.004 . . . . . B 29 PRO HB2 . 18858 1 334 . 2 2 29 29 PRO HB3 H 1 1.949 0.004 . . . . . B 29 PRO HB3 . 18858 1 335 . 2 2 29 29 PRO HD2 H 1 3.618 0.002 . . . . . B 29 PRO HD2 . 18858 1 336 . 2 2 29 29 PRO HD3 H 1 3.756 0.002 . . . . . B 29 PRO HD3 . 18858 1 337 . 2 2 30 30 THR H H 1 7.928 0.002 . . . . . B 30 THR H . 18858 1 338 . 2 2 30 30 THR HA H 1 4.381 0.001 . . . . . B 30 THR HA . 18858 1 339 . 2 2 30 30 THR HG21 H 1 1.188 0.001 . . . . . B 30 THR HG21 . 18858 1 340 . 2 2 30 30 THR HG22 H 1 1.188 0.001 . . . . . B 30 THR HG22 . 18858 1 341 . 2 2 30 30 THR HG23 H 1 1.188 0.001 . . . . . B 30 THR HG23 . 18858 1 stop_ save_