################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5338 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '3D 15N-separated NOESY' 1 $sample_1 . 5338 1 2 '3D 15N-separated TOCSY' 1 $sample_1 . 5338 1 3 HMQC-J 1 $sample_1 . 5338 1 4 1H-NOESY 1 $sample_1 . 5338 1 5 1H-TOCSY 1 $sample_1 . 5338 1 6 DQF-COSY 1 $sample_1 . 5338 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.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 2 2 CYS H H 1 8.646 0.002 . 1 . . . . . . . . . 5338 1 2 . 1 1 2 2 CYS HA H 1 4.520 0.000 . 1 . . . . . . . . . 5338 1 3 . 1 1 2 2 CYS HB2 H 1 2.996 0.007 . 1 . . . . . . . . . 5338 1 4 . 1 1 2 2 CYS HB3 H 1 2.996 0.007 . 1 . . . . . . . . . 5338 1 5 . 1 1 2 2 CYS N N 15 119.419 0.041 . 1 . . . . . . . . . 5338 1 6 . 1 1 3 3 ASP H H 1 8.386 0.025 . 1 . . . . . . . . . 5338 1 7 . 1 1 3 3 ASP HA H 1 4.548 0.000 . 1 . . . . . . . . . 5338 1 8 . 1 1 3 3 ASP HB2 H 1 2.645 0.007 . 1 . . . . . . . . . 5338 1 9 . 1 1 3 3 ASP HB3 H 1 2.645 0.007 . 1 . . . . . . . . . 5338 1 10 . 1 1 3 3 ASP N N 15 122.657 0.035 . 1 . . . . . . . . . 5338 1 11 . 1 1 4 4 THR H H 1 8.033 0.014 . 1 . . . . . . . . . 5338 1 12 . 1 1 4 4 THR HA H 1 4.295 0.000 . 1 . . . . . . . . . 5338 1 13 . 1 1 4 4 THR HB H 1 4.407 0.000 . 1 . . . . . . . . . 5338 1 14 . 1 1 4 4 THR HG21 H 1 1.136 0.000 . 1 . . . . . . . . . 5338 1 15 . 1 1 4 4 THR HG22 H 1 1.136 0.000 . 1 . . . . . . . . . 5338 1 16 . 1 1 4 4 THR HG23 H 1 1.136 0.000 . 1 . . . . . . . . . 5338 1 17 . 1 1 4 4 THR N N 15 112.138 0.005 . 1 . . . . . . . . . 5338 1 18 . 1 1 5 5 ILE H H 1 7.672 0.034 . 1 . . . . . . . . . 5338 1 19 . 1 1 5 5 ILE HA H 1 4.211 0.000 . 1 . . . . . . . . . 5338 1 20 . 1 1 5 5 ILE HB H 1 1.757 0.004 . 1 . . . . . . . . . 5338 1 21 . 1 1 5 5 ILE HG12 H 1 1.411 0.007 . 1 . . . . . . . . . 5338 1 22 . 1 1 5 5 ILE HG13 H 1 1.101 0.007 . 1 . . . . . . . . . 5338 1 23 . 1 1 5 5 ILE HG21 H 1 0.876 0.031 . 1 . . . . . . . . . 5338 1 24 . 1 1 5 5 ILE HG22 H 1 0.876 0.031 . 1 . . . . . . . . . 5338 1 25 . 1 1 5 5 ILE HG23 H 1 0.876 0.031 . 1 . . . . . . . . . 5338 1 26 . 1 1 5 5 ILE HD11 H 1 0.785 0.025 . 1 . . . . . . . . . 5338 1 27 . 1 1 5 5 ILE HD12 H 1 0.785 0.025 . 1 . . . . . . . . . 5338 1 28 . 1 1 5 5 ILE HD13 H 1 0.785 0.025 . 1 . . . . . . . . . 5338 1 29 . 1 1 5 5 ILE N N 15 120.878 0.035 . 1 . . . . . . . . . 5338 1 30 . 1 1 6 6 ASN H H 1 8.530 0.005 . 1 . . . . . . . . . 5338 1 31 . 1 1 6 6 ASN HA H 1 4.769 0.004 . 1 . . . . . . . . . 5338 1 32 . 1 1 6 6 ASN HB2 H 1 2.689 0.017 . 1 . . . . . . . . . 5338 1 33 . 1 1 6 6 ASN HB3 H 1 2.689 0.017 . 1 . . . . . . . . . 5338 1 34 . 1 1 6 6 ASN HD21 H 1 7.718 0.004 . 1 . . . . . . . . . 5338 1 35 . 1 1 6 6 ASN HD22 H 1 6.877 0.010 . 1 . . . . . . . . . 5338 1 36 . 1 1 6 6 ASN N N 15 122.882 0.025 . 1 . . . . . . . . . 5338 1 37 . 1 1 6 6 ASN ND2 N 15 114.134 0.015 . 1 . . . . . . . . . 5338 1 38 . 1 1 7 7 CYS H H 1 7.782 0.036 . 1 . . . . . . . . . 5338 1 39 . 1 1 7 7 CYS HA H 1 4.513 0.007 . 1 . . . . . . . . . 5338 1 40 . 1 1 7 7 CYS HB2 H 1 3.537 0.000 . 1 . . . . . . . . . 5338 1 41 . 1 1 7 7 CYS HB3 H 1 2.638 0.000 . 1 . . . . . . . . . 5338 1 42 . 1 1 7 7 CYS N N 15 117.883 0.017 . 1 . . . . . . . . . 5338 1 43 . 1 1 8 8 GLU H H 1 8.310 0.025 . 1 . . . . . . . . . 5338 1 44 . 1 1 8 8 GLU HA H 1 3.986 0.000 . 1 . . . . . . . . . 5338 1 45 . 1 1 8 8 GLU HB2 H 1 1.922 0.028 . 1 . . . . . . . . . 5338 1 46 . 1 1 8 8 GLU HB3 H 1 1.789 0.007 . 1 . . . . . . . . . 5338 1 47 . 1 1 8 8 GLU HG2 H 1 2.308 0.007 . 1 . . . . . . . . . 5338 1 48 . 1 1 8 8 GLU HG3 H 1 2.308 0.007 . 1 . . . . . . . . . 5338 1 49 . 1 1 8 8 GLU N N 15 121.168 0.629 . 1 . . . . . . . . . 5338 1 50 . 1 1 9 9 ARG H H 1 8.391 0.004 . 1 . . . . . . . . . 5338 1 51 . 1 1 9 9 ARG HA H 1 4.804 0.010 . 1 . . . . . . . . . 5338 1 52 . 1 1 9 9 ARG HB2 H 1 1.575 0.013 . 1 . . . . . . . . . 5338 1 53 . 1 1 9 9 ARG HB3 H 1 1.575 0.013 . 1 . . . . . . . . . 5338 1 54 . 1 1 9 9 ARG HG2 H 1 1.196 0.004 . 1 . . . . . . . . . 5338 1 55 . 1 1 9 9 ARG HG3 H 1 1.094 0.000 . 1 . . . . . . . . . 5338 1 56 . 1 1 9 9 ARG HD2 H 1 3.033 0.006 . 1 . . . . . . . . . 5338 1 57 . 1 1 9 9 ARG HD3 H 1 2.877 0.000 . 1 . . . . . . . . . 5338 1 58 . 1 1 9 9 ARG N N 15 119.390 0.001 . 1 . . . . . . . . . 5338 1 59 . 1 1 10 10 TYR H H 1 8.564 0.014 . 1 . . . . . . . . . 5338 1 60 . 1 1 10 10 TYR HA H 1 4.612 0.005 . 1 . . . . . . . . . 5338 1 61 . 1 1 10 10 TYR HB2 H 1 3.052 0.000 . 1 . . . . . . . . . 5338 1 62 . 1 1 10 10 TYR HB3 H 1 2.357 0.000 . 1 . . . . . . . . . 5338 1 63 . 1 1 10 10 TYR HD1 H 1 6.980 0.005 . 1 . . . . . . . . . 5338 1 64 . 1 1 10 10 TYR HD2 H 1 6.980 0.005 . 1 . . . . . . . . . 5338 1 65 . 1 1 10 10 TYR HE1 H 1 6.757 0.003 . 1 . . . . . . . . . 5338 1 66 . 1 1 10 10 TYR HE2 H 1 6.757 0.003 . 1 . . . . . . . . . 5338 1 67 . 1 1 10 10 TYR N N 15 120.391 0.002 . 1 . . . . . . . . . 5338 1 68 . 1 1 11 11 ASN H H 1 8.926 0.003 . 1 . . . . . . . . . 5338 1 69 . 1 1 11 11 ASN HA H 1 3.980 0.011 . 1 . . . . . . . . . 5338 1 70 . 1 1 11 11 ASN HB2 H 1 2.837 0.010 . 1 . . . . . . . . . 5338 1 71 . 1 1 11 11 ASN HB3 H 1 1.883 0.006 . 1 . . . . . . . . . 5338 1 72 . 1 1 11 11 ASN HD21 H 1 7.169 0.003 . 1 . . . . . . . . . 5338 1 73 . 1 1 11 11 ASN HD22 H 1 6.532 0.005 . 1 . . . . . . . . . 5338 1 74 . 1 1 11 11 ASN N N 15 128.652 0.024 . 1 . . . . . . . . . 5338 1 75 . 1 1 11 11 ASN ND2 N 15 111.135 0.010 . 1 . . . . . . . . . 5338 1 76 . 1 1 12 12 GLY H H 1 8.655 0.024 . 1 . . . . . . . . . 5338 1 77 . 1 1 12 12 GLY HA2 H 1 4.067 0.009 . 1 . . . . . . . . . 5338 1 78 . 1 1 12 12 GLY HA3 H 1 3.543 0.007 . 1 . . . . . . . . . 5338 1 79 . 1 1 12 12 GLY N N 15 102.354 0.050 . 1 . . . . . . . . . 5338 1 80 . 1 1 13 13 GLN H H 1 7.559 0.016 . 1 . . . . . . . . . 5338 1 81 . 1 1 13 13 GLN HA H 1 4.754 0.004 . 1 . . . . . . . . . 5338 1 82 . 1 1 13 13 GLN HB2 H 1 1.910 0.004 . 1 . . . . . . . . . 5338 1 83 . 1 1 13 13 GLN HB3 H 1 1.510 0.021 . 1 . . . . . . . . . 5338 1 84 . 1 1 13 13 GLN HG2 H 1 2.257 0.011 . 1 . . . . . . . . . 5338 1 85 . 1 1 13 13 GLN HG3 H 1 2.257 0.011 . 1 . . . . . . . . . 5338 1 86 . 1 1 13 13 GLN HE21 H 1 7.454 0.006 . 1 . . . . . . . . . 5338 1 87 . 1 1 13 13 GLN HE22 H 1 6.844 0.006 . 1 . . . . . . . . . 5338 1 88 . 1 1 13 13 GLN N N 15 118.150 0.029 . 1 . . . . . . . . . 5338 1 89 . 1 1 13 13 GLN NE2 N 15 112.150 0.021 . 1 . . . . . . . . . 5338 1 90 . 1 1 14 14 VAL H H 1 8.457 2.175 . 1 . . . . . . . . . 5338 1 91 . 1 1 14 14 VAL HA H 1 3.588 0.006 . 1 . . . . . . . . . 5338 1 92 . 1 1 14 14 VAL HB H 1 1.928 0.000 . 1 . . . . . . . . . 5338 1 93 . 1 1 14 14 VAL HG11 H 1 1.056 0.001 . 2 . . . . . . . . . 5338 1 94 . 1 1 14 14 VAL HG12 H 1 1.056 0.001 . 2 . . . . . . . . . 5338 1 95 . 1 1 14 14 VAL HG13 H 1 1.056 0.001 . 2 . . . . . . . . . 5338 1 96 . 1 1 14 14 VAL HG21 H 1 1.017 0.002 . 2 . . . . . . . . . 5338 1 97 . 1 1 14 14 VAL HG22 H 1 1.017 0.002 . 2 . . . . . . . . . 5338 1 98 . 1 1 14 14 VAL HG23 H 1 1.017 0.002 . 2 . . . . . . . . . 5338 1 99 . 1 1 14 14 VAL N N 15 127.382 0.013 . 1 . . . . . . . . . 5338 1 100 . 1 1 15 15 CYS H H 1 9.834 0.005 . 1 . . . . . . . . . 5338 1 101 . 1 1 15 15 CYS HA H 1 3.862 0.013 . 1 . . . . . . . . . 5338 1 102 . 1 1 15 15 CYS HB2 H 1 2.884 0.014 . 1 . . . . . . . . . 5338 1 103 . 1 1 15 15 CYS HB3 H 1 2.350 0.012 . 1 . . . . . . . . . 5338 1 104 . 1 1 15 15 CYS N N 15 125.392 0.007 . 1 . . . . . . . . . 5338 1 105 . 1 1 16 16 GLY H H 1 7.541 0.013 . 1 . . . . . . . . . 5338 1 106 . 1 1 16 16 GLY HA2 H 1 4.089 0.013 . 1 . . . . . . . . . 5338 1 107 . 1 1 16 16 GLY HA3 H 1 3.830 0.010 . 1 . . . . . . . . . 5338 1 108 . 1 1 16 16 GLY N N 15 99.215 0.050 . 1 . . . . . . . . . 5338 1 109 . 1 1 17 17 GLY H H 1 7.855 0.030 . 1 . . . . . . . . . 5338 1 110 . 1 1 17 17 GLY HA2 H 1 4.289 0.000 . 1 . . . . . . . . . 5338 1 111 . 1 1 17 17 GLY HA3 H 1 3.757 0.000 . 1 . . . . . . . . . 5338 1 112 . 1 1 17 17 GLY N N 15 109.812 0.050 . 1 . . . . . . . . . 5338 1 113 . 1 1 18 18 PRO HA H 1 4.503 0.011 . 1 . . . . . . . . . 5338 1 114 . 1 1 18 18 PRO HB2 H 1 2.306 0.000 . 1 . . . . . . . . . 5338 1 115 . 1 1 18 18 PRO HB3 H 1 2.306 0.000 . 1 . . . . . . . . . 5338 1 116 . 1 1 18 18 PRO HG2 H 1 2.112 0.055 . 1 . . . . . . . . . 5338 1 117 . 1 1 18 18 PRO HG3 H 1 2.112 0.055 . 1 . . . . . . . . . 5338 1 118 . 1 1 18 18 PRO HD2 H 1 3.784 0.040 . 1 . . . . . . . . . 5338 1 119 . 1 1 18 18 PRO HD3 H 1 3.668 0.003 . 1 . . . . . . . . . 5338 1 120 . 1 1 19 19 GLY H H 1 8.611 0.003 . 1 . . . . . . . . . 5338 1 121 . 1 1 19 19 GLY HA2 H 1 4.105 0.000 . 1 . . . . . . . . . 5338 1 122 . 1 1 19 19 GLY HA3 H 1 3.619 0.000 . 1 . . . . . . . . . 5338 1 123 . 1 1 19 19 GLY N N 15 108.379 0.026 . 1 . . . . . . . . . 5338 1 124 . 1 1 20 20 ARG H H 1 8.127 0.006 . 1 . . . . . . . . . 5338 1 125 . 1 1 20 20 ARG HA H 1 4.069 0.008 . 1 . . . . . . . . . 5338 1 126 . 1 1 20 20 ARG HB2 H 1 1.574 0.011 . 1 . . . . . . . . . 5338 1 127 . 1 1 20 20 ARG HB3 H 1 1.406 0.009 . 1 . . . . . . . . . 5338 1 128 . 1 1 20 20 ARG HG2 H 1 1.026 0.013 . 1 . . . . . . . . . 5338 1 129 . 1 1 20 20 ARG HG3 H 1 0.247 0.014 . 1 . . . . . . . . . 5338 1 130 . 1 1 20 20 ARG HD2 H 1 3.004 0.092 . 1 . . . . . . . . . 5338 1 131 . 1 1 20 20 ARG HD3 H 1 2.934 0.094 . 1 . . . . . . . . . 5338 1 132 . 1 1 20 20 ARG N N 15 120.882 0.024 . 1 . . . . . . . . . 5338 1 133 . 1 1 21 21 GLY H H 1 8.050 0.002 . 1 . . . . . . . . . 5338 1 134 . 1 1 21 21 GLY HA2 H 1 4.240 0.010 . 1 . . . . . . . . . 5338 1 135 . 1 1 21 21 GLY HA3 H 1 3.567 0.003 . 1 . . . . . . . . . 5338 1 136 . 1 1 21 21 GLY N N 15 106.644 0.013 . 1 . . . . . . . . . 5338 1 137 . 1 1 22 22 LEU H H 1 7.802 0.011 . 1 . . . . . . . . . 5338 1 138 . 1 1 22 22 LEU HA H 1 4.468 0.007 . 1 . . . . . . . . . 5338 1 139 . 1 1 22 22 LEU HB2 H 1 1.588 0.000 . 1 . . . . . . . . . 5338 1 140 . 1 1 22 22 LEU HB3 H 1 1.588 0.000 . 1 . . . . . . . . . 5338 1 141 . 1 1 22 22 LEU HG H 1 1.388 0.007 . 1 . . . . . . . . . 5338 1 142 . 1 1 22 22 LEU HD11 H 1 1.028 0.007 . 2 . . . . . . . . . 5338 1 143 . 1 1 22 22 LEU HD12 H 1 1.028 0.007 . 2 . . . . . . . . . 5338 1 144 . 1 1 22 22 LEU HD13 H 1 1.028 0.007 . 2 . . . . . . . . . 5338 1 145 . 1 1 22 22 LEU HD21 H 1 0.891 0.007 . 2 . . . . . . . . . 5338 1 146 . 1 1 22 22 LEU HD22 H 1 0.891 0.007 . 2 . . . . . . . . . 5338 1 147 . 1 1 22 22 LEU HD23 H 1 0.891 0.007 . 2 . . . . . . . . . 5338 1 148 . 1 1 22 22 LEU N N 15 116.642 0.006 . 1 . . . . . . . . . 5338 1 149 . 1 1 23 23 CYS H H 1 8.963 0.003 . 1 . . . . . . . . . 5338 1 150 . 1 1 23 23 CYS HA H 1 4.730 0.000 . 1 . . . . . . . . . 5338 1 151 . 1 1 23 23 CYS HB2 H 1 2.910 0.000 . 1 . . . . . . . . . 5338 1 152 . 1 1 23 23 CYS HB3 H 1 2.682 0.000 . 1 . . . . . . . . . 5338 1 153 . 1 1 23 23 CYS N N 15 122.390 0.001 . 1 . . . . . . . . . 5338 1 154 . 1 1 24 24 PHE H H 1 9.090 0.008 . 1 . . . . . . . . . 5338 1 155 . 1 1 24 24 PHE HA H 1 4.759 0.000 . 1 . . . . . . . . . 5338 1 156 . 1 1 24 24 PHE HB2 H 1 2.992 0.008 . 1 . . . . . . . . . 5338 1 157 . 1 1 24 24 PHE HB3 H 1 2.665 0.013 . 1 . . . . . . . . . 5338 1 158 . 1 1 24 24 PHE HD1 H 1 7.210 0.004 . 1 . . . . . . . . . 5338 1 159 . 1 1 24 24 PHE HD2 H 1 7.210 0.004 . 1 . . . . . . . . . 5338 1 160 . 1 1 24 24 PHE HE1 H 1 7.331 0.004 . 1 . . . . . . . . . 5338 1 161 . 1 1 24 24 PHE HE2 H 1 7.331 0.004 . 1 . . . . . . . . . 5338 1 162 . 1 1 24 24 PHE HZ H 1 7.302 0.001 . 1 . . . . . . . . . 5338 1 163 . 1 1 24 24 PHE N N 15 131.127 0.031 . 1 . . . . . . . . . 5338 1 164 . 1 1 25 25 CYS H H 1 9.118 0.010 . 1 . . . . . . . . . 5338 1 165 . 1 1 25 25 CYS HA H 1 4.215 0.011 . 1 . . . . . . . . . 5338 1 166 . 1 1 25 25 CYS HB2 H 1 3.521 0.000 . 1 . . . . . . . . . 5338 1 167 . 1 1 25 25 CYS HB3 H 1 2.582 0.014 . 1 . . . . . . . . . 5338 1 168 . 1 1 25 25 CYS N N 15 126.410 0.044 . 1 . . . . . . . . . 5338 1 169 . 1 1 26 26 GLY H H 1 7.732 0.009 . 1 . . . . . . . . . 5338 1 170 . 1 1 26 26 GLY HA2 H 1 4.033 0.000 . 1 . . . . . . . . . 5338 1 171 . 1 1 26 26 GLY HA3 H 1 3.424 0.012 . 1 . . . . . . . . . 5338 1 172 . 1 1 26 26 GLY N N 15 103.985 0.050 . 1 . . . . . . . . . 5338 1 173 . 1 1 27 27 LYS H H 1 7.672 0.026 . 1 . . . . . . . . . 5338 1 174 . 1 1 27 27 LYS HA H 1 4.615 0.002 . 1 . . . . . . . . . 5338 1 175 . 1 1 27 27 LYS HB2 H 1 1.798 0.012 . 1 . . . . . . . . . 5338 1 176 . 1 1 27 27 LYS HB3 H 1 1.798 0.012 . 1 . . . . . . . . . 5338 1 177 . 1 1 27 27 LYS HG2 H 1 1.391 0.003 . 1 . . . . . . . . . 5338 1 178 . 1 1 27 27 LYS HG3 H 1 1.391 0.003 . 1 . . . . . . . . . 5338 1 179 . 1 1 27 27 LYS HD2 H 1 1.700 0.012 . 1 . . . . . . . . . 5338 1 180 . 1 1 27 27 LYS HD3 H 1 1.700 0.012 . 1 . . . . . . . . . 5338 1 181 . 1 1 27 27 LYS HE2 H 1 3.043 0.003 . 1 . . . . . . . . . 5338 1 182 . 1 1 27 27 LYS HE3 H 1 3.043 0.003 . 1 . . . . . . . . . 5338 1 183 . 1 1 27 27 LYS N N 15 122.130 0.029 . 1 . . . . . . . . . 5338 1 184 . 1 1 28 28 CYS H H 1 9.175 0.001 . 1 . . . . . . . . . 5338 1 185 . 1 1 28 28 CYS HA H 1 4.974 0.015 . 1 . . . . . . . . . 5338 1 186 . 1 1 28 28 CYS HB2 H 1 2.730 0.005 . 1 . . . . . . . . . 5338 1 187 . 1 1 28 28 CYS HB3 H 1 2.730 0.005 . 1 . . . . . . . . . 5338 1 188 . 1 1 28 28 CYS N N 15 123.131 0.021 . 1 . . . . . . . . . 5338 1 189 . 1 1 29 29 ARG H H 1 9.649 0.008 . 1 . . . . . . . . . 5338 1 190 . 1 1 29 29 ARG HA H 1 4.629 0.012 . 1 . . . . . . . . . 5338 1 191 . 1 1 29 29 ARG HB2 H 1 1.862 0.012 . 1 . . . . . . . . . 5338 1 192 . 1 1 29 29 ARG HB3 H 1 1.862 0.012 . 1 . . . . . . . . . 5338 1 193 . 1 1 29 29 ARG HG2 H 1 1.581 0.008 . 1 . . . . . . . . . 5338 1 194 . 1 1 29 29 ARG HG3 H 1 1.581 0.008 . 1 . . . . . . . . . 5338 1 195 . 1 1 29 29 ARG HD2 H 1 2.924 0.000 . 1 . . . . . . . . . 5338 1 196 . 1 1 29 29 ARG HD3 H 1 2.924 0.000 . 1 . . . . . . . . . 5338 1 197 . 1 1 29 29 ARG N N 15 128.141 0.003 . 1 . . . . . . . . . 5338 1 198 . 1 1 30 30 CYS H H 1 9.108 0.002 . 1 . . . . . . . . . 5338 1 199 . 1 1 30 30 CYS HA H 1 5.107 0.012 . 1 . . . . . . . . . 5338 1 200 . 1 1 30 30 CYS HB2 H 1 3.272 0.007 . 1 . . . . . . . . . 5338 1 201 . 1 1 30 30 CYS HB3 H 1 2.565 0.007 . 1 . . . . . . . . . 5338 1 202 . 1 1 30 30 CYS N N 15 127.377 0.032 . 1 . . . . . . . . . 5338 1 203 . 1 1 31 31 HIS H H 1 8.972 0.020 . 1 . . . . . . . . . 5338 1 204 . 1 1 31 31 HIS HA H 1 5.001 0.000 . 1 . . . . . . . . . 5338 1 205 . 1 1 31 31 HIS HB2 H 1 3.294 0.000 . 1 . . . . . . . . . 5338 1 206 . 1 1 31 31 HIS HB3 H 1 2.881 0.000 . 1 . . . . . . . . . 5338 1 207 . 1 1 31 31 HIS HD2 H 1 6.636 0.006 . 1 . . . . . . . . . 5338 1 208 . 1 1 31 31 HIS HE1 H 1 7.758 0.007 . 1 . . . . . . . . . 5338 1 209 . 1 1 31 31 HIS N N 15 125.399 0.025 . 1 . . . . . . . . . 5338 1 210 . 1 1 32 32 PRO HA H 1 4.275 0.007 . 1 . . . . . . . . . 5338 1 211 . 1 1 32 32 PRO HB2 H 1 2.253 0.000 . 1 . . . . . . . . . 5338 1 212 . 1 1 32 32 PRO HB3 H 1 1.803 0.000 . 1 . . . . . . . . . 5338 1 213 . 1 1 32 32 PRO HG2 H 1 2.137 0.000 . 1 . . . . . . . . . 5338 1 214 . 1 1 32 32 PRO HG3 H 1 2.013 0.000 . 1 . . . . . . . . . 5338 1 215 . 1 1 32 32 PRO HD2 H 1 4.034 0.006 . 1 . . . . . . . . . 5338 1 216 . 1 1 32 32 PRO HD3 H 1 3.662 0.003 . 1 . . . . . . . . . 5338 1 217 . 1 1 33 33 GLY H H 1 8.579 0.009 . 1 . . . . . . . . . 5338 1 218 . 1 1 33 33 GLY HA2 H 1 3.900 0.009 . 1 . . . . . . . . . 5338 1 219 . 1 1 33 33 GLY HA3 H 1 3.326 0.003 . 1 . . . . . . . . . 5338 1 220 . 1 1 33 33 GLY N N 15 112.644 0.011 . 1 . . . . . . . . . 5338 1 221 . 1 1 34 34 PHE H H 1 8.008 0.016 . 1 . . . . . . . . . 5338 1 222 . 1 1 34 34 PHE HA H 1 5.253 0.004 . 1 . . . . . . . . . 5338 1 223 . 1 1 34 34 PHE HB2 H 1 3.176 0.007 . 1 . . . . . . . . . 5338 1 224 . 1 1 34 34 PHE HB3 H 1 3.012 0.004 . 1 . . . . . . . . . 5338 1 225 . 1 1 34 34 PHE HD1 H 1 7.355 0.005 . 1 . . . . . . . . . 5338 1 226 . 1 1 34 34 PHE HD2 H 1 7.355 0.005 . 1 . . . . . . . . . 5338 1 227 . 1 1 34 34 PHE HE1 H 1 7.355 0.005 . 1 . . . . . . . . . 5338 1 228 . 1 1 34 34 PHE HE2 H 1 7.355 0.005 . 1 . . . . . . . . . 5338 1 229 . 1 1 34 34 PHE HZ H 1 7.249 0.003 . 1 . . . . . . . . . 5338 1 230 . 1 1 34 34 PHE N N 15 120.882 0.025 . 1 . . . . . . . . . 5338 1 231 . 1 1 35 35 GLU H H 1 8.804 0.003 . 1 . . . . . . . . . 5338 1 232 . 1 1 35 35 GLU HA H 1 4.645 0.000 . 1 . . . . . . . . . 5338 1 233 . 1 1 35 35 GLU HB2 H 1 1.734 0.006 . 1 . . . . . . . . . 5338 1 234 . 1 1 35 35 GLU HB3 H 1 1.734 0.006 . 1 . . . . . . . . . 5338 1 235 . 1 1 35 35 GLU HG2 H 1 2.008 0.006 . 1 . . . . . . . . . 5338 1 236 . 1 1 35 35 GLU HG3 H 1 2.008 0.006 . 1 . . . . . . . . . 5338 1 237 . 1 1 35 35 GLU N N 15 119.888 0.008 . 1 . . . . . . . . . 5338 1 238 . 1 1 36 36 GLY H H 1 8.091 0.004 . 1 . . . . . . . . . 5338 1 239 . 1 1 36 36 GLY HA2 H 1 4.691 0.005 . 1 . . . . . . . . . 5338 1 240 . 1 1 36 36 GLY HA3 H 1 3.727 0.009 . 1 . . . . . . . . . 5338 1 241 . 1 1 36 36 GLY N N 15 107.117 0.046 . 1 . . . . . . . . . 5338 1 242 . 1 1 37 37 SER H H 1 9.015 0.007 . 1 . . . . . . . . . 5338 1 243 . 1 1 37 37 SER HA H 1 4.057 0.005 . 1 . . . . . . . . . 5338 1 244 . 1 1 37 37 SER HB2 H 1 3.938 0.004 . 1 . . . . . . . . . 5338 1 245 . 1 1 37 37 SER HB3 H 1 3.938 0.004 . 1 . . . . . . . . . 5338 1 246 . 1 1 37 37 SER HG H 1 8.859 0.007 . 1 . . . . . . . . . 5338 1 247 . 1 1 37 37 SER N N 15 119.621 0.043 . 1 . . . . . . . . . 5338 1 248 . 1 1 38 38 ALA H H 1 8.859 0.007 . 1 . . . . . . . . . 5338 1 249 . 1 1 38 38 ALA HA H 1 4.737 0.000 . 1 . . . . . . . . . 5338 1 250 . 1 1 38 38 ALA HB1 H 1 0.926 0.013 . 1 . . . . . . . . . 5338 1 251 . 1 1 38 38 ALA HB2 H 1 0.926 0.013 . 1 . . . . . . . . . 5338 1 252 . 1 1 38 38 ALA HB3 H 1 0.926 0.013 . 1 . . . . . . . . . 5338 1 253 . 1 1 38 38 ALA N N 15 125.142 0.004 . 1 . . . . . . . . . 5338 1 254 . 1 1 39 39 CYS H H 1 7.118 0.012 . 1 . . . . . . . . . 5338 1 255 . 1 1 39 39 CYS HA H 1 3.874 0.003 . 1 . . . . . . . . . 5338 1 256 . 1 1 39 39 CYS HB2 H 1 3.042 0.004 . 1 . . . . . . . . . 5338 1 257 . 1 1 39 39 CYS HB3 H 1 2.768 0.000 . 1 . . . . . . . . . 5338 1 258 . 1 1 39 39 CYS N N 15 108.645 0.013 . 1 . . . . . . . . . 5338 1 259 . 1 1 40 40 GLN H H 1 9.401 0.004 . 1 . . . . . . . . . 5338 1 260 . 1 1 40 40 GLN HA H 1 3.135 0.002 . 1 . . . . . . . . . 5338 1 261 . 1 1 40 40 GLN HB2 H 1 1.197 0.018 . 1 . . . . . . . . . 5338 1 262 . 1 1 40 40 GLN HB3 H 1 1.006 0.009 . 1 . . . . . . . . . 5338 1 263 . 1 1 40 40 GLN HG2 H 1 2.248 0.009 . 1 . . . . . . . . . 5338 1 264 . 1 1 40 40 GLN HG3 H 1 1.958 0.007 . 1 . . . . . . . . . 5338 1 265 . 1 1 40 40 GLN HE21 H 1 7.545 0.004 . 1 . . . . . . . . . 5338 1 266 . 1 1 40 40 GLN HE22 H 1 6.664 0.012 . 1 . . . . . . . . . 5338 1 267 . 1 1 40 40 GLN N N 15 118.890 0.001 . 1 . . . . . . . . . 5338 1 268 . 1 1 40 40 GLN NE2 N 15 111.653 0.034 . 1 . . . . . . . . . 5338 1 269 . 1 1 41 41 ALA H H 1 8.679 0.004 . 1 . . . . . . . . . 5338 1 270 . 1 1 41 41 ALA HA H 1 4.346 0.000 . 1 . . . . . . . . . 5338 1 271 . 1 1 41 41 ALA HB1 H 1 1.141 0.012 . 1 . . . . . . . . . 5338 1 272 . 1 1 41 41 ALA HB2 H 1 1.141 0.012 . 1 . . . . . . . . . 5338 1 273 . 1 1 41 41 ALA HB3 H 1 1.141 0.012 . 1 . . . . . . . . . 5338 1 274 . 1 1 41 41 ALA N N 15 135.393 0.008 . 1 . . . . . . . . . 5338 1 stop_ save_