################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4471 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set_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 ; The ambiguity code for geminal methylene and methyl protons has been set to 1 for stereospecific assignments and to 2 for non-stereospecific assignments. The ambiguity code 9 denotes tentative assignments. ; _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 '1H-1H TOCSY' . . . 4471 1 2 '1H-1H NOESY' . . . 4471 1 3 '1H-15N HSQC' . . . 4471 1 4 '1H-15N HTQC' . . . 4471 1 5 '1H-15N TOCSY-HSQC' . . . 4471 1 6 '1H-15N NOESY-HSQC' . . . 4471 1 7 HNCACB . . . 4471 1 8 CC(CO)NH-TOCSY . . . 4471 1 9 (HCA)CO(CA)NH . . . 4471 1 10 '1H-13C HSQC' . . . 4471 1 11 '1H-13C NOESY-HSQC' . . . 4471 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 MET HA H 1 4.17 0.01 . 1 . . . . . . . . 4471 1 2 . 1 1 1 1 MET HB2 H 1 2.22 0.01 . 1 . . . . . . . . 4471 1 3 . 1 1 1 1 MET HB3 H 1 2.22 0.01 . 1 . . . . . . . . 4471 1 4 . 1 1 1 1 MET HG2 H 1 2.71 0.01 . 1 . . . . . . . . 4471 1 5 . 1 1 1 1 MET HG3 H 1 2.71 0.01 . 1 . . . . . . . . 4471 1 6 . 1 1 1 1 MET HE1 H 1 2.17 0.01 . 1 . . . . . . . . 4471 1 7 . 1 1 1 1 MET HE2 H 1 2.17 0.01 . 1 . . . . . . . . 4471 1 8 . 1 1 1 1 MET HE3 H 1 2.17 0.01 . 1 . . . . . . . . 4471 1 9 . 1 1 1 1 MET C C 13 171.9 0.1 . 1 . . . . . . . . 4471 1 10 . 1 1 1 1 MET CA C 13 55.0 0.1 . 1 . . . . . . . . 4471 1 11 . 1 1 1 1 MET CB C 13 32.8 0.1 . 1 . . . . . . . . 4471 1 12 . 1 1 1 1 MET CG C 13 30.7 0.1 . 1 . . . . . . . . 4471 1 13 . 1 1 1 1 MET CE C 13 16.8 0.1 . 1 . . . . . . . . 4471 1 14 . 1 1 2 2 ALA H H 1 8.78 0.01 . 1 . . . . . . . . 4471 1 15 . 1 1 2 2 ALA HA H 1 4.49 0.01 . 1 . . . . . . . . 4471 1 16 . 1 1 2 2 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . 4471 1 17 . 1 1 2 2 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . 4471 1 18 . 1 1 2 2 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . 4471 1 19 . 1 1 2 2 ALA C C 13 175.7 0.1 . 1 . . . . . . . . 4471 1 20 . 1 1 2 2 ALA CA C 13 52.5 0.1 . 1 . . . . . . . . 4471 1 21 . 1 1 2 2 ALA CB C 13 19.6 0.1 . 1 . . . . . . . . 4471 1 22 . 1 1 2 2 ALA N N 15 127.2 0.1 . 1 . . . . . . . . 4471 1 23 . 1 1 3 3 ASP H H 1 8.35 0.01 . 1 . . . . . . . . 4471 1 24 . 1 1 3 3 ASP HA H 1 5.23 0.01 . 1 . . . . . . . . 4471 1 25 . 1 1 3 3 ASP HB2 H 1 2.87 0.01 . 1 . . . . . . . . 4471 1 26 . 1 1 3 3 ASP HB3 H 1 2.63 0.01 . 1 . . . . . . . . 4471 1 27 . 1 1 3 3 ASP C C 13 174.9 0.1 . 1 . . . . . . . . 4471 1 28 . 1 1 3 3 ASP CA C 13 50.4 0.1 . 1 . . . . . . . . 4471 1 29 . 1 1 3 3 ASP CB C 13 41.9 0.1 . 1 . . . . . . . . 4471 1 30 . 1 1 3 3 ASP N N 15 119.9 0.1 . 1 . . . . . . . . 4471 1 31 . 1 1 4 4 PRO HA H 1 4.45 0.01 . 1 . . . . . . . . 4471 1 32 . 1 1 4 4 PRO HB2 H 1 2.30 0.01 . 1 . . . . . . . . 4471 1 33 . 1 1 4 4 PRO HB3 H 1 2.17 0.01 . 1 . . . . . . . . 4471 1 34 . 1 1 4 4 PRO HG2 H 1 2.25 0.01 . 1 . . . . . . . . 4471 1 35 . 1 1 4 4 PRO HG3 H 1 2.07 0.01 . 1 . . . . . . . . 4471 1 36 . 1 1 4 4 PRO HD2 H 1 3.82 0.01 . 1 . . . . . . . . 4471 1 37 . 1 1 4 4 PRO HD3 H 1 4.19 0.01 . 1 . . . . . . . . 4471 1 38 . 1 1 4 4 PRO C C 13 178.0 0.1 . 1 . . . . . . . . 4471 1 39 . 1 1 4 4 PRO CA C 13 64.8 0.1 . 1 . . . . . . . . 4471 1 40 . 1 1 4 4 PRO CB C 13 31.9 0.1 . 1 . . . . . . . . 4471 1 41 . 1 1 4 4 PRO CG C 13 27.2 0.1 . 1 . . . . . . . . 4471 1 42 . 1 1 4 4 PRO CD C 13 51.0 0.1 . 1 . . . . . . . . 4471 1 43 . 1 1 5 5 ALA H H 1 7.96 0.01 . 1 . . . . . . . . 4471 1 44 . 1 1 5 5 ALA HA H 1 4.26 0.01 . 1 . . . . . . . . 4471 1 45 . 1 1 5 5 ALA HB1 H 1 1.52 0.01 . 1 . . . . . . . . 4471 1 46 . 1 1 5 5 ALA HB2 H 1 1.52 0.01 . 1 . . . . . . . . 4471 1 47 . 1 1 5 5 ALA HB3 H 1 1.52 0.01 . 1 . . . . . . . . 4471 1 48 . 1 1 5 5 ALA C C 13 180.9 0.1 . 1 . . . . . . . . 4471 1 49 . 1 1 5 5 ALA CA C 13 55.0 0.1 . 1 . . . . . . . . 4471 1 50 . 1 1 5 5 ALA CB C 13 17.9 0.1 . 1 . . . . . . . . 4471 1 51 . 1 1 5 5 ALA N N 15 122.4 0.1 . 1 . . . . . . . . 4471 1 52 . 1 1 6 6 ALA H H 1 7.28 0.01 . 1 . . . . . . . . 4471 1 53 . 1 1 6 6 ALA HA H 1 4.19 0.01 . 1 . . . . . . . . 4471 1 54 . 1 1 6 6 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . 4471 1 55 . 1 1 6 6 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . 4471 1 56 . 1 1 6 6 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . 4471 1 57 . 1 1 6 6 ALA C C 13 182.1 0.1 . 1 . . . . . . . . 4471 1 58 . 1 1 6 6 ALA CA C 13 54.5 0.1 . 1 . . . . . . . . 4471 1 59 . 1 1 6 6 ALA CB C 13 18.4 0.1 . 1 . . . . . . . . 4471 1 60 . 1 1 6 6 ALA N N 15 122.0 0.1 . 1 . . . . . . . . 4471 1 61 . 1 1 7 7 GLY H H 1 8.36 0.01 . 1 . . . . . . . . 4471 1 62 . 1 1 7 7 GLY HA2 H 1 3.50 0.01 . 1 . . . . . . . . 4471 1 63 . 1 1 7 7 GLY HA3 H 1 4.08 0.01 . 1 . . . . . . . . 4471 1 64 . 1 1 7 7 GLY C C 13 173.7 0.1 . 1 . . . . . . . . 4471 1 65 . 1 1 7 7 GLY CA C 13 46.1 0.1 . 1 . . . . . . . . 4471 1 66 . 1 1 7 7 GLY N N 15 107.3 0.1 . 1 . . . . . . . . 4471 1 67 . 1 1 8 8 GLU H H 1 7.74 0.01 . 1 . . . . . . . . 4471 1 68 . 1 1 8 8 GLU HA H 1 2.38 0.01 . 1 . . . . . . . . 4471 1 69 . 1 1 8 8 GLU HB2 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 70 . 1 1 8 8 GLU HB3 H 1 2.00 0.01 . 1 . . . . . . . . 4471 1 71 . 1 1 8 8 GLU HG2 H 1 2.02 0.01 . 1 . . . . . . . . 4471 1 72 . 1 1 8 8 GLU HG3 H 1 2.02 0.01 . 1 . . . . . . . . 4471 1 73 . 1 1 8 8 GLU C C 13 178.2 0.1 . 1 . . . . . . . . 4471 1 74 . 1 1 8 8 GLU CA C 13 59.0 0.1 . 1 . . . . . . . . 4471 1 75 . 1 1 8 8 GLU CB C 13 29.4 0.1 . 1 . . . . . . . . 4471 1 76 . 1 1 8 8 GLU CG C 13 35.4 0.1 . 1 . . . . . . . . 4471 1 77 . 1 1 8 8 GLU N N 15 123.3 0.1 . 1 . . . . . . . . 4471 1 78 . 1 1 9 9 LYS H H 1 6.97 0.01 . 1 . . . . . . . . 4471 1 79 . 1 1 9 9 LYS HA H 1 4.11 0.01 . 1 . . . . . . . . 4471 1 80 . 1 1 9 9 LYS HB2 H 1 2.02 0.01 . 1 . . . . . . . . 4471 1 81 . 1 1 9 9 LYS HB3 H 1 2.02 0.01 . 1 . . . . . . . . 4471 1 82 . 1 1 9 9 LYS HG2 H 1 1.61 0.01 . 2 . . . . . . . . 4471 1 83 . 1 1 9 9 LYS HG3 H 1 1.49 0.01 . 2 . . . . . . . . 4471 1 84 . 1 1 9 9 LYS HD2 H 1 1.74 0.01 . 1 . . . . . . . . 4471 1 85 . 1 1 9 9 LYS HD3 H 1 1.74 0.01 . 1 . . . . . . . . 4471 1 86 . 1 1 9 9 LYS HE2 H 1 3.02 0.01 . 1 . . . . . . . . 4471 1 87 . 1 1 9 9 LYS HE3 H 1 3.02 0.01 . 1 . . . . . . . . 4471 1 88 . 1 1 9 9 LYS C C 13 181.3 0.1 . 1 . . . . . . . . 4471 1 89 . 1 1 9 9 LYS CA C 13 58.7 0.1 . 1 . . . . . . . . 4471 1 90 . 1 1 9 9 LYS CB C 13 31.7 0.1 . 1 . . . . . . . . 4471 1 91 . 1 1 9 9 LYS CG C 13 24.9 0.1 . 1 . . . . . . . . 4471 1 92 . 1 1 9 9 LYS CD C 13 28.9 0.1 . 1 . . . . . . . . 4471 1 93 . 1 1 9 9 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4471 1 94 . 1 1 9 9 LYS N N 15 116.4 0.1 . 1 . . . . . . . . 4471 1 95 . 1 1 10 10 VAL H H 1 7.67 0.01 . 1 . . . . . . . . 4471 1 96 . 1 1 10 10 VAL HA H 1 3.82 0.01 . 1 . . . . . . . . 4471 1 97 . 1 1 10 10 VAL HB H 1 2.48 0.01 . 1 . . . . . . . . 4471 1 98 . 1 1 10 10 VAL HG11 H 1 1.29 0.01 . 1 . . . . . . . . 4471 1 99 . 1 1 10 10 VAL HG12 H 1 1.29 0.01 . 1 . . . . . . . . 4471 1 100 . 1 1 10 10 VAL HG13 H 1 1.29 0.01 . 1 . . . . . . . . 4471 1 101 . 1 1 10 10 VAL HG21 H 1 1.29 0.01 . 1 . . . . . . . . 4471 1 102 . 1 1 10 10 VAL HG22 H 1 1.29 0.01 . 1 . . . . . . . . 4471 1 103 . 1 1 10 10 VAL HG23 H 1 1.29 0.01 . 1 . . . . . . . . 4471 1 104 . 1 1 10 10 VAL C C 13 176.8 0.1 . 1 . . . . . . . . 4471 1 105 . 1 1 10 10 VAL CA C 13 66.0 0.1 . 1 . . . . . . . . 4471 1 106 . 1 1 10 10 VAL CB C 13 31.2 0.1 . 1 . . . . . . . . 4471 1 107 . 1 1 10 10 VAL CG1 C 13 23.9 0.1 . 1 . . . . . . . . 4471 1 108 . 1 1 10 10 VAL CG2 C 13 22.1 0.1 . 1 . . . . . . . . 4471 1 109 . 1 1 10 10 VAL N N 15 122.8 0.1 . 1 . . . . . . . . 4471 1 110 . 1 1 11 11 PHE H H 1 8.00 0.01 . 1 . . . . . . . . 4471 1 111 . 1 1 11 11 PHE HA H 1 4.45 0.01 . 1 . . . . . . . . 4471 1 112 . 1 1 11 11 PHE HB2 H 1 3.01 0.01 . 1 . . . . . . . . 4471 1 113 . 1 1 11 11 PHE HB3 H 1 3.14 0.01 . 1 . . . . . . . . 4471 1 114 . 1 1 11 11 PHE HD1 H 1 7.21 0.01 . 1 . . . . . . . . 4471 1 115 . 1 1 11 11 PHE HD2 H 1 7.21 0.01 . 1 . . . . . . . . 4471 1 116 . 1 1 11 11 PHE HE1 H 1 6.78 0.01 . 1 . . . . . . . . 4471 1 117 . 1 1 11 11 PHE HE2 H 1 6.78 0.01 . 1 . . . . . . . . 4471 1 118 . 1 1 11 11 PHE HZ H 1 6.25 0.01 . 1 . . . . . . . . 4471 1 119 . 1 1 11 11 PHE C C 13 176.3 0.1 . 1 . . . . . . . . 4471 1 120 . 1 1 11 11 PHE CA C 13 60.5 0.1 . 1 . . . . . . . . 4471 1 121 . 1 1 11 11 PHE CB C 13 38.7 0.1 . 1 . . . . . . . . 4471 1 122 . 1 1 11 11 PHE CD1 C 13 132.5 0.1 . 1 . . . . . . . . 4471 1 123 . 1 1 11 11 PHE CD2 C 13 132.5 0.1 . 1 . . . . . . . . 4471 1 124 . 1 1 11 11 PHE CE1 C 13 130.4 0.1 . 1 . . . . . . . . 4471 1 125 . 1 1 11 11 PHE CE2 C 13 130.4 0.1 . 1 . . . . . . . . 4471 1 126 . 1 1 11 11 PHE CZ C 13 128.4 0.1 . 1 . . . . . . . . 4471 1 127 . 1 1 11 11 PHE N N 15 118.2 0.1 . 1 . . . . . . . . 4471 1 128 . 1 1 12 12 GLY H H 1 7.89 0.01 . 1 . . . . . . . . 4471 1 129 . 1 1 12 12 GLY HA2 H 1 3.79 0.01 . 1 . . . . . . . . 4471 1 130 . 1 1 12 12 GLY HA3 H 1 4.18 0.01 . 1 . . . . . . . . 4471 1 131 . 1 1 12 12 GLY C C 13 176.3 0.1 . 1 . . . . . . . . 4471 1 132 . 1 1 12 12 GLY CA C 13 47.7 0.1 . 1 . . . . . . . . 4471 1 133 . 1 1 12 12 GLY N N 15 107.0 0.1 . 1 . . . . . . . . 4471 1 134 . 1 1 13 13 LYS H H 1 8.56 0.01 . 1 . . . . . . . . 4471 1 135 . 1 1 13 13 LYS HA H 1 4.54 0.01 . 1 . . . . . . . . 4471 1 136 . 1 1 13 13 LYS HB2 H 1 2.38 0.01 . 1 . . . . . . . . 4471 1 137 . 1 1 13 13 LYS HB3 H 1 2.53 0.01 . 1 . . . . . . . . 4471 1 138 . 1 1 13 13 LYS HG2 H 1 2.01 0.01 . 1 . . . . . . . . 4471 1 139 . 1 1 13 13 LYS HG3 H 1 1.92 0.01 . 1 . . . . . . . . 4471 1 140 . 1 1 13 13 LYS HD2 H 1 2.10 0.01 . 2 . . . . . . . . 4471 1 141 . 1 1 13 13 LYS HD3 H 1 2.02 0.01 . 2 . . . . . . . . 4471 1 142 . 1 1 13 13 LYS HE2 H 1 3.26 0.01 . 1 . . . . . . . . 4471 1 143 . 1 1 13 13 LYS HE3 H 1 3.26 0.01 . 1 . . . . . . . . 4471 1 144 . 1 1 13 13 LYS C C 13 176.9 0.1 . 1 . . . . . . . . 4471 1 145 . 1 1 13 13 LYS CA C 13 58.5 0.1 . 1 . . . . . . . . 4471 1 146 . 1 1 13 13 LYS CB C 13 33.4 0.1 . 1 . . . . . . . . 4471 1 147 . 1 1 13 13 LYS CG C 13 26.5 0.1 . 1 . . . . . . . . 4471 1 148 . 1 1 13 13 LYS CD C 13 29.9 0.1 . 1 . . . . . . . . 4471 1 149 . 1 1 13 13 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4471 1 150 . 1 1 13 13 LYS N N 15 119.1 0.1 . 1 . . . . . . . . 4471 1 151 . 1 1 14 14 CYS H H 1 8.13 0.01 . 1 . . . . . . . . 4471 1 152 . 1 1 14 14 CYS HA H 1 5.19 0.01 . 1 . . . . . . . . 4471 1 153 . 1 1 14 14 CYS HB2 H 1 1.12 0.01 . 1 . . . . . . . . 4471 1 154 . 1 1 14 14 CYS HB3 H 1 1.83 0.01 . 1 . . . . . . . . 4471 1 155 . 1 1 14 14 CYS C C 13 177.6 0.1 . 1 . . . . . . . . 4471 1 156 . 1 1 14 14 CYS CA C 13 53.5 0.1 . 1 . . . . . . . . 4471 1 157 . 1 1 14 14 CYS CB C 13 34.5 0.1 . 1 . . . . . . . . 4471 1 158 . 1 1 14 14 CYS N N 15 117.3 0.1 . 1 . . . . . . . . 4471 1 159 . 1 1 15 15 LYS H H 1 6.81 0.01 . 1 . . . . . . . . 4471 1 160 . 1 1 15 15 LYS HA H 1 4.07 0.01 . 1 . . . . . . . . 4471 1 161 . 1 1 15 15 LYS HB2 H 1 1.86 0.01 . 1 . . . . . . . . 4471 1 162 . 1 1 15 15 LYS HB3 H 1 1.67 0.01 . 1 . . . . . . . . 4471 1 163 . 1 1 15 15 LYS HG2 H 1 1.54 0.01 . 1 . . . . . . . . 4471 1 164 . 1 1 15 15 LYS HG3 H 1 1.40 0.01 . 1 . . . . . . . . 4471 1 165 . 1 1 15 15 LYS HD2 H 1 1.73 0.01 . 1 . . . . . . . . 4471 1 166 . 1 1 15 15 LYS HD3 H 1 1.73 0.01 . 1 . . . . . . . . 4471 1 167 . 1 1 15 15 LYS HE2 H 1 3.08 0.01 . 1 . . . . . . . . 4471 1 168 . 1 1 15 15 LYS HE3 H 1 3.08 0.01 . 1 . . . . . . . . 4471 1 169 . 1 1 15 15 LYS C C 13 175.9 0.1 . 1 . . . . . . . . 4471 1 170 . 1 1 15 15 LYS CA C 13 58.2 0.1 . 1 . . . . . . . . 4471 1 171 . 1 1 15 15 LYS CB C 13 32.7 0.1 . 1 . . . . . . . . 4471 1 172 . 1 1 15 15 LYS CG C 13 24.4 0.1 . 1 . . . . . . . . 4471 1 173 . 1 1 15 15 LYS CD C 13 29.4 0.1 . 1 . . . . . . . . 4471 1 174 . 1 1 15 15 LYS CE C 13 41.9 0.1 . 1 . . . . . . . . 4471 1 175 . 1 1 15 15 LYS N N 15 116.6 0.1 . 1 . . . . . . . . 4471 1 176 . 1 1 16 16 ALA H H 1 8.53 0.01 . 1 . . . . . . . . 4471 1 177 . 1 1 16 16 ALA HA H 1 4.09 0.01 . 1 . . . . . . . . 4471 1 178 . 1 1 16 16 ALA HB1 H 1 1.59 0.01 . 1 . . . . . . . . 4471 1 179 . 1 1 16 16 ALA HB2 H 1 1.59 0.01 . 1 . . . . . . . . 4471 1 180 . 1 1 16 16 ALA HB3 H 1 1.59 0.01 . 1 . . . . . . . . 4471 1 181 . 1 1 16 16 ALA C C 13 178.5 0.1 . 1 . . . . . . . . 4471 1 182 . 1 1 16 16 ALA CA C 13 54.5 0.1 . 1 . . . . . . . . 4471 1 183 . 1 1 16 16 ALA CB C 13 18.6 0.1 . 1 . . . . . . . . 4471 1 184 . 1 1 16 16 ALA N N 15 120.8 0.1 . 1 . . . . . . . . 4471 1 185 . 1 1 17 17 CYS H H 1 6.80 0.01 . 1 . . . . . . . . 4471 1 186 . 1 1 17 17 CYS HA H 1 4.30 0.01 . 1 . . . . . . . . 4471 1 187 . 1 1 17 17 CYS HB2 H 1 0.62 0.01 . 1 . . . . . . . . 4471 1 188 . 1 1 17 17 CYS HB3 H 1 1.67 0.01 . 1 . . . . . . . . 4471 1 189 . 1 1 17 17 CYS C C 13 171.7 0.1 . 1 . . . . . . . . 4471 1 190 . 1 1 17 17 CYS CA C 13 54.1 0.1 . 1 . . . . . . . . 4471 1 191 . 1 1 17 17 CYS CB C 13 38.4 0.1 . 1 . . . . . . . . 4471 1 192 . 1 1 17 17 CYS N N 15 111.4 0.1 . 1 . . . . . . . . 4471 1 193 . 1 1 18 18 HIS H H 1 6.56 0.01 . 1 . . . . . . . . 4471 1 194 . 1 1 18 18 HIS HA H 1 3.36 0.01 . 1 . . . . . . . . 4471 1 195 . 1 1 18 18 HIS HB2 H 1 0.92 0.01 . 1 . . . . . . . . 4471 1 196 . 1 1 18 18 HIS HB3 H 1 0.84 0.01 . 1 . . . . . . . . 4471 1 197 . 1 1 18 18 HIS HD1 H 1 9.51 0.01 . 1 . . . . . . . . 4471 1 198 . 1 1 18 18 HIS HD2 H 1 0.09 0.01 . 1 . . . . . . . . 4471 1 199 . 1 1 18 18 HIS HE1 H 1 0.53 0.01 . 1 . . . . . . . . 4471 1 200 . 1 1 18 18 HIS C C 13 172.7 0.1 . 1 . . . . . . . . 4471 1 201 . 1 1 18 18 HIS CA C 13 53.4 0.1 . 1 . . . . . . . . 4471 1 202 . 1 1 18 18 HIS CB C 13 31.7 0.1 . 1 . . . . . . . . 4471 1 203 . 1 1 18 18 HIS CD2 C 13 127.3 0.1 . 1 . . . . . . . . 4471 1 204 . 1 1 18 18 HIS CE1 C 13 134.8 0.1 . 1 . . . . . . . . 4471 1 205 . 1 1 18 18 HIS N N 15 114.1 0.1 . 1 . . . . . . . . 4471 1 206 . 1 1 18 18 HIS ND1 N 15 165.9 0.1 . 1 . . . . . . . . 4471 1 207 . 1 1 19 19 LYS H H 1 7.79 0.01 . 1 . . . . . . . . 4471 1 208 . 1 1 19 19 LYS HA H 1 4.45 0.01 . 1 . . . . . . . . 4471 1 209 . 1 1 19 19 LYS HB2 H 1 1.72 0.01 . 1 . . . . . . . . 4471 1 210 . 1 1 19 19 LYS HB3 H 1 1.87 0.01 . 1 . . . . . . . . 4471 1 211 . 1 1 19 19 LYS HG2 H 1 1.19 0.01 . 1 . . . . . . . . 4471 1 212 . 1 1 19 19 LYS HG3 H 1 1.12 0.01 . 1 . . . . . . . . 4471 1 213 . 1 1 19 19 LYS HD2 H 1 1.67 0.01 . 2 . . . . . . . . 4471 1 214 . 1 1 19 19 LYS HD3 H 1 1.36 0.01 . 2 . . . . . . . . 4471 1 215 . 1 1 19 19 LYS HE2 H 1 2.84 0.01 . 2 . . . . . . . . 4471 1 216 . 1 1 19 19 LYS HE3 H 1 2.76 0.01 . 2 . . . . . . . . 4471 1 217 . 1 1 19 19 LYS C C 13 176.7 0.1 . 1 . . . . . . . . 4471 1 218 . 1 1 19 19 LYS CA C 13 53.5 0.1 . 1 . . . . . . . . 4471 1 219 . 1 1 19 19 LYS CB C 13 36.2 0.1 . 1 . . . . . . . . 4471 1 220 . 1 1 19 19 LYS CG C 13 25.2 0.1 . 1 . . . . . . . . 4471 1 221 . 1 1 19 19 LYS CD C 13 28.7 0.1 . 1 . . . . . . . . 4471 1 222 . 1 1 19 19 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4471 1 223 . 1 1 19 19 LYS N N 15 117.7 0.1 . 1 . . . . . . . . 4471 1 224 . 1 1 20 20 LEU H H 1 8.50 0.01 . 1 . . . . . . . . 4471 1 225 . 1 1 20 20 LEU HA H 1 4.59 0.01 . 1 . . . . . . . . 4471 1 226 . 1 1 20 20 LEU HB2 H 1 1.28 0.01 . 1 . . . . . . . . 4471 1 227 . 1 1 20 20 LEU HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 228 . 1 1 20 20 LEU HG H 1 0.95 0.01 . 1 . . . . . . . . 4471 1 229 . 1 1 20 20 LEU HD11 H 1 0.08 0.01 . 1 . . . . . . . . 4471 1 230 . 1 1 20 20 LEU HD12 H 1 0.08 0.01 . 1 . . . . . . . . 4471 1 231 . 1 1 20 20 LEU HD13 H 1 0.08 0.01 . 1 . . . . . . . . 4471 1 232 . 1 1 20 20 LEU HD21 H 1 0.08 0.01 . 1 . . . . . . . . 4471 1 233 . 1 1 20 20 LEU HD22 H 1 0.08 0.01 . 1 . . . . . . . . 4471 1 234 . 1 1 20 20 LEU HD23 H 1 0.08 0.01 . 1 . . . . . . . . 4471 1 235 . 1 1 20 20 LEU C C 13 175.3 0.1 . 1 . . . . . . . . 4471 1 236 . 1 1 20 20 LEU CA C 13 53.2 0.1 . 1 . . . . . . . . 4471 1 237 . 1 1 20 20 LEU CB C 13 41.4 0.1 . 1 . . . . . . . . 4471 1 238 . 1 1 20 20 LEU CG C 13 25.9 0.1 . 1 . . . . . . . . 4471 1 239 . 1 1 20 20 LEU CD1 C 13 25.9 0.1 . 1 . . . . . . . . 4471 1 240 . 1 1 20 20 LEU CD2 C 13 22.9 0.1 . 1 . . . . . . . . 4471 1 241 . 1 1 20 20 LEU N N 15 117.7 0.1 . 1 . . . . . . . . 4471 1 242 . 1 1 21 21 ASP H H 1 7.39 0.01 . 1 . . . . . . . . 4471 1 243 . 1 1 21 21 ASP HA H 1 4.59 0.01 . 1 . . . . . . . . 4471 1 244 . 1 1 21 21 ASP HB2 H 1 3.08 0.01 . 1 . . . . . . . . 4471 1 245 . 1 1 21 21 ASP HB3 H 1 2.40 0.01 . 1 . . . . . . . . 4471 1 246 . 1 1 21 21 ASP C C 13 177.3 0.1 . 1 . . . . . . . . 4471 1 247 . 1 1 21 21 ASP CA C 13 52.2 0.1 . 1 . . . . . . . . 4471 1 248 . 1 1 21 21 ASP CB C 13 41.2 0.1 . 1 . . . . . . . . 4471 1 249 . 1 1 21 21 ASP N N 15 119.1 0.1 . 1 . . . . . . . . 4471 1 250 . 1 1 22 22 GLY H H 1 7.62 0.01 . 1 . . . . . . . . 4471 1 251 . 1 1 22 22 GLY HA2 H 1 2.72 0.01 . 1 . . . . . . . . 4471 1 252 . 1 1 22 22 GLY HA3 H 1 3.92 0.01 . 1 . . . . . . . . 4471 1 253 . 1 1 22 22 GLY C C 13 172.8 0.1 . 1 . . . . . . . . 4471 1 254 . 1 1 22 22 GLY CA C 13 45.0 0.1 . 1 . . . . . . . . 4471 1 255 . 1 1 22 22 GLY N N 15 104.3 0.1 . 1 . . . . . . . . 4471 1 256 . 1 1 23 23 ASN H H 1 7.55 0.01 . 1 . . . . . . . . 4471 1 257 . 1 1 23 23 ASN HA H 1 4.61 0.01 . 1 . . . . . . . . 4471 1 258 . 1 1 23 23 ASN HB2 H 1 2.76 0.01 . 1 . . . . . . . . 4471 1 259 . 1 1 23 23 ASN HB3 H 1 2.39 0.01 . 1 . . . . . . . . 4471 1 260 . 1 1 23 23 ASN HD21 H 1 6.85 0.01 . 1 . . . . . . . . 4471 1 261 . 1 1 23 23 ASN HD22 H 1 7.24 0.01 . 1 . . . . . . . . 4471 1 262 . 1 1 23 23 ASN C C 13 174.2 0.1 . 1 . . . . . . . . 4471 1 263 . 1 1 23 23 ASN CA C 13 53.2 0.1 . 1 . . . . . . . . 4471 1 264 . 1 1 23 23 ASN CB C 13 39.7 0.1 . 1 . . . . . . . . 4471 1 265 . 1 1 23 23 ASN N N 15 117.3 0.1 . 1 . . . . . . . . 4471 1 266 . 1 1 23 23 ASN ND2 N 15 115.7 0.1 . 1 . . . . . . . . 4471 1 267 . 1 1 24 24 ASP H H 1 9.01 0.01 . 1 . . . . . . . . 4471 1 268 . 1 1 24 24 ASP HA H 1 4.43 0.01 . 1 . . . . . . . . 4471 1 269 . 1 1 24 24 ASP HB2 H 1 2.72 0.01 . 1 . . . . . . . . 4471 1 270 . 1 1 24 24 ASP HB3 H 1 2.53 0.01 . 1 . . . . . . . . 4471 1 271 . 1 1 24 24 ASP C C 13 174.5 0.1 . 1 . . . . . . . . 4471 1 272 . 1 1 24 24 ASP CA C 13 54.0 0.1 . 1 . . . . . . . . 4471 1 273 . 1 1 24 24 ASP CB C 13 42.7 0.1 . 1 . . . . . . . . 4471 1 274 . 1 1 24 24 ASP N N 15 123.3 0.1 . 1 . . . . . . . . 4471 1 275 . 1 1 25 25 GLY H H 1 7.27 0.01 . 1 . . . . . . . . 4471 1 276 . 1 1 25 25 GLY HA2 H 1 4.21 0.01 . 1 . . . . . . . . 4471 1 277 . 1 1 25 25 GLY HA3 H 1 3.44 0.01 . 1 . . . . . . . . 4471 1 278 . 1 1 25 25 GLY C C 13 173.7 0.1 . 1 . . . . . . . . 4471 1 279 . 1 1 25 25 GLY CA C 13 45.2 0.1 . 1 . . . . . . . . 4471 1 280 . 1 1 25 25 GLY N N 15 112.7 0.1 . 1 . . . . . . . . 4471 1 281 . 1 1 26 26 VAL H H 1 8.59 0.01 . 1 . . . . . . . . 4471 1 282 . 1 1 26 26 VAL HA H 1 3.78 0.01 . 1 . . . . . . . . 4471 1 283 . 1 1 26 26 VAL HB H 1 1.87 0.01 . 1 . . . . . . . . 4471 1 284 . 1 1 26 26 VAL HG11 H 1 1.74 0.01 . 1 . . . . . . . . 4471 1 285 . 1 1 26 26 VAL HG12 H 1 1.74 0.01 . 1 . . . . . . . . 4471 1 286 . 1 1 26 26 VAL HG13 H 1 1.74 0.01 . 1 . . . . . . . . 4471 1 287 . 1 1 26 26 VAL HG21 H 1 1.26 0.01 . 1 . . . . . . . . 4471 1 288 . 1 1 26 26 VAL HG22 H 1 1.26 0.01 . 1 . . . . . . . . 4471 1 289 . 1 1 26 26 VAL HG23 H 1 1.26 0.01 . 1 . . . . . . . . 4471 1 290 . 1 1 26 26 VAL C C 13 175.9 0.1 . 1 . . . . . . . . 4471 1 291 . 1 1 26 26 VAL CA C 13 67.0 0.1 . 1 . . . . . . . . 4471 1 292 . 1 1 26 26 VAL CB C 13 32.4 0.1 . 1 . . . . . . . . 4471 1 293 . 1 1 26 26 VAL CG1 C 13 21.4 0.1 . 1 . . . . . . . . 4471 1 294 . 1 1 26 26 VAL CG2 C 13 22.4 0.1 . 1 . . . . . . . . 4471 1 295 . 1 1 26 26 VAL N N 15 131.7 0.1 . 1 . . . . . . . . 4471 1 296 . 1 1 27 27 GLY H H 1 7.20 0.01 . 1 . . . . . . . . 4471 1 297 . 1 1 27 27 GLY HA2 H 1 3.83 0.01 . 1 . . . . . . . . 4471 1 298 . 1 1 27 27 GLY HA3 H 1 -0.19 0.01 . 1 . . . . . . . . 4471 1 299 . 1 1 27 27 GLY C C 13 171.3 0.1 . 1 . . . . . . . . 4471 1 300 . 1 1 27 27 GLY CA C 13 40.5 0.1 . 1 . . . . . . . . 4471 1 301 . 1 1 27 27 GLY N N 15 99.7 0.1 . 1 . . . . . . . . 4471 1 302 . 1 1 28 28 PRO HA H 1 3.56 0.01 . 1 . . . . . . . . 4471 1 303 . 1 1 28 28 PRO HB2 H 1 1.02 0.01 . 1 . . . . . . . . 4471 1 304 . 1 1 28 28 PRO HB3 H 1 1.02 0.01 . 1 . . . . . . . . 4471 1 305 . 1 1 28 28 PRO HG2 H 1 0.97 0.01 . 1 . . . . . . . . 4471 1 306 . 1 1 28 28 PRO HG3 H 1 0.97 0.01 . 1 . . . . . . . . 4471 1 307 . 1 1 28 28 PRO HD2 H 1 1.41 0.01 . 1 . . . . . . . . 4471 1 308 . 1 1 28 28 PRO HD3 H 1 1.87 0.01 . 1 . . . . . . . . 4471 1 309 . 1 1 28 28 PRO C C 13 175.5 0.1 . 1 . . . . . . . . 4471 1 310 . 1 1 28 28 PRO CA C 13 60.5 0.1 . 1 . . . . . . . . 4471 1 311 . 1 1 28 28 PRO CB C 13 31.4 0.1 . 1 . . . . . . . . 4471 1 312 . 1 1 28 28 PRO CG C 13 27.2 0.1 . 1 . . . . . . . . 4471 1 313 . 1 1 28 28 PRO CD C 13 48.2 0.1 . 1 . . . . . . . . 4471 1 314 . 1 1 29 29 HIS H H 1 9.33 0.01 . 1 . . . . . . . . 4471 1 315 . 1 1 29 29 HIS HA H 1 4.21 0.01 . 1 . . . . . . . . 4471 1 316 . 1 1 29 29 HIS HB2 H 1 3.12 0.01 . 1 . . . . . . . . 4471 1 317 . 1 1 29 29 HIS HB3 H 1 2.76 0.01 . 1 . . . . . . . . 4471 1 318 . 1 1 29 29 HIS HD2 H 1 7.21 0.01 . 1 . . . . . . . . 4471 1 319 . 1 1 29 29 HIS HE1 H 1 8.71 0.01 . 1 . . . . . . . . 4471 1 320 . 1 1 29 29 HIS C C 13 174.6 0.1 . 1 . . . . . . . . 4471 1 321 . 1 1 29 29 HIS CA C 13 45.5 0.1 . 1 . . . . . . . . 4471 1 322 . 1 1 29 29 HIS CB C 13 25.7 0.1 . 1 . . . . . . . . 4471 1 323 . 1 1 29 29 HIS CD2 C 13 121.0 0.1 . 1 . . . . . . . . 4471 1 324 . 1 1 29 29 HIS CE1 C 13 136.7 0.1 . 1 . . . . . . . . 4471 1 325 . 1 1 29 29 HIS N N 15 119.0 0.1 . 1 . . . . . . . . 4471 1 326 . 1 1 30 30 LEU H H 1 7.96 0.01 . 1 . . . . . . . . 4471 1 327 . 1 1 30 30 LEU HA H 1 3.97 0.01 . 1 . . . . . . . . 4471 1 328 . 1 1 30 30 LEU HB2 H 1 0.72 0.01 . 1 . . . . . . . . 4471 1 329 . 1 1 30 30 LEU HB3 H 1 1.17 0.01 . 1 . . . . . . . . 4471 1 330 . 1 1 30 30 LEU HG H 1 -0.30 0.01 . 1 . . . . . . . . 4471 1 331 . 1 1 30 30 LEU HD11 H 1 -1.52 0.01 . 1 . . . . . . . . 4471 1 332 . 1 1 30 30 LEU HD12 H 1 -1.52 0.01 . 1 . . . . . . . . 4471 1 333 . 1 1 30 30 LEU HD13 H 1 -1.52 0.01 . 1 . . . . . . . . 4471 1 334 . 1 1 30 30 LEU HD21 H 1 -0.73 0.01 . 1 . . . . . . . . 4471 1 335 . 1 1 30 30 LEU HD22 H 1 -0.73 0.01 . 1 . . . . . . . . 4471 1 336 . 1 1 30 30 LEU HD23 H 1 -0.73 0.01 . 1 . . . . . . . . 4471 1 337 . 1 1 30 30 LEU C C 13 176.2 0.1 . 1 . . . . . . . . 4471 1 338 . 1 1 30 30 LEU CA C 13 53.0 0.1 . 1 . . . . . . . . 4471 1 339 . 1 1 30 30 LEU CB C 13 43.2 0.1 . 1 . . . . . . . . 4471 1 340 . 1 1 30 30 LEU CG C 13 24.8 0.1 . 1 . . . . . . . . 4471 1 341 . 1 1 30 30 LEU CD1 C 13 24.3 0.1 . 1 . . . . . . . . 4471 1 342 . 1 1 30 30 LEU CD2 C 13 20.1 0.1 . 1 . . . . . . . . 4471 1 343 . 1 1 30 30 LEU N N 15 118.5 0.1 . 1 . . . . . . . . 4471 1 344 . 1 1 31 31 ASN H H 1 8.71 0.01 . 1 . . . . . . . . 4471 1 345 . 1 1 31 31 ASN HA H 1 4.24 0.01 . 1 . . . . . . . . 4471 1 346 . 1 1 31 31 ASN HB2 H 1 2.46 0.01 . 1 . . . . . . . . 4471 1 347 . 1 1 31 31 ASN HB3 H 1 2.34 0.01 . 1 . . . . . . . . 4471 1 348 . 1 1 31 31 ASN HD21 H 1 6.24 0.01 . 1 . . . . . . . . 4471 1 349 . 1 1 31 31 ASN HD22 H 1 7.80 0.01 . 1 . . . . . . . . 4471 1 350 . 1 1 31 31 ASN C C 13 176.1 0.1 . 1 . . . . . . . . 4471 1 351 . 1 1 31 31 ASN CA C 13 54.5 0.1 . 1 . . . . . . . . 4471 1 352 . 1 1 31 31 ASN CB C 13 35.2 0.1 . 1 . . . . . . . . 4471 1 353 . 1 1 31 31 ASN N N 15 116.9 0.1 . 1 . . . . . . . . 4471 1 354 . 1 1 31 31 ASN ND2 N 15 116.9 0.1 . 1 . . . . . . . . 4471 1 355 . 1 1 32 32 GLY H H 1 8.73 0.01 . 1 . . . . . . . . 4471 1 356 . 1 1 32 32 GLY HA2 H 1 3.83 0.01 . 1 . . . . . . . . 4471 1 357 . 1 1 32 32 GLY HA3 H 1 4.07 0.01 . 1 . . . . . . . . 4471 1 358 . 1 1 32 32 GLY C C 13 174.6 0.1 . 1 . . . . . . . . 4471 1 359 . 1 1 32 32 GLY CA C 13 46.2 0.1 . 1 . . . . . . . . 4471 1 360 . 1 1 32 32 GLY N N 15 113.7 0.1 . 1 . . . . . . . . 4471 1 361 . 1 1 33 33 VAL H H 1 7.59 0.01 . 1 . . . . . . . . 4471 1 362 . 1 1 33 33 VAL HA H 1 3.68 0.01 . 1 . . . . . . . . 4471 1 363 . 1 1 33 33 VAL HB H 1 1.78 0.01 . 1 . . . . . . . . 4471 1 364 . 1 1 33 33 VAL HG11 H 1 0.99 0.01 . 1 . . . . . . . . 4471 1 365 . 1 1 33 33 VAL HG12 H 1 0.99 0.01 . 1 . . . . . . . . 4471 1 366 . 1 1 33 33 VAL HG13 H 1 0.99 0.01 . 1 . . . . . . . . 4471 1 367 . 1 1 33 33 VAL HG21 H 1 1.05 0.01 . 1 . . . . . . . . 4471 1 368 . 1 1 33 33 VAL HG22 H 1 1.05 0.01 . 1 . . . . . . . . 4471 1 369 . 1 1 33 33 VAL HG23 H 1 1.05 0.01 . 1 . . . . . . . . 4471 1 370 . 1 1 33 33 VAL C C 13 174.7 0.1 . 1 . . . . . . . . 4471 1 371 . 1 1 33 33 VAL CA C 13 63.8 0.1 . 1 . . . . . . . . 4471 1 372 . 1 1 33 33 VAL CB C 13 31.9 0.1 . 1 . . . . . . . . 4471 1 373 . 1 1 33 33 VAL CG1 C 13 21.4 0.1 . 1 . . . . . . . . 4471 1 374 . 1 1 33 33 VAL CG2 C 13 23.7 0.1 . 1 . . . . . . . . 4471 1 375 . 1 1 33 33 VAL N N 15 118.6 0.1 . 1 . . . . . . . . 4471 1 376 . 1 1 34 34 VAL H H 1 8.31 0.01 . 1 . . . . . . . . 4471 1 377 . 1 1 34 34 VAL HA H 1 4.06 0.01 . 1 . . . . . . . . 4471 1 378 . 1 1 34 34 VAL HB H 1 2.15 0.01 . 1 . . . . . . . . 4471 1 379 . 1 1 34 34 VAL HG11 H 1 1.04 0.01 . 1 . . . . . . . . 4471 1 380 . 1 1 34 34 VAL HG12 H 1 1.04 0.01 . 1 . . . . . . . . 4471 1 381 . 1 1 34 34 VAL HG13 H 1 1.04 0.01 . 1 . . . . . . . . 4471 1 382 . 1 1 34 34 VAL HG21 H 1 0.90 0.01 . 1 . . . . . . . . 4471 1 383 . 1 1 34 34 VAL HG22 H 1 0.90 0.01 . 1 . . . . . . . . 4471 1 384 . 1 1 34 34 VAL HG23 H 1 0.90 0.01 . 1 . . . . . . . . 4471 1 385 . 1 1 34 34 VAL C C 13 177.7 0.1 . 1 . . . . . . . . 4471 1 386 . 1 1 34 34 VAL CA C 13 65.8 0.1 . 1 . . . . . . . . 4471 1 387 . 1 1 34 34 VAL CB C 13 29.4 0.1 . 1 . . . . . . . . 4471 1 388 . 1 1 34 34 VAL CG1 C 13 21.1 0.1 . 1 . . . . . . . . 4471 1 389 . 1 1 34 34 VAL CG2 C 13 21.7 0.1 . 1 . . . . . . . . 4471 1 390 . 1 1 34 34 VAL N N 15 120.5 0.1 . 1 . . . . . . . . 4471 1 391 . 1 1 35 35 GLY H H 1 9.15 0.01 . 1 . . . . . . . . 4471 1 392 . 1 1 35 35 GLY HA2 H 1 4.37 0.01 . 1 . . . . . . . . 4471 1 393 . 1 1 35 35 GLY HA3 H 1 3.37 0.01 . 1 . . . . . . . . 4471 1 394 . 1 1 35 35 GLY C C 13 172.8 0.1 . 1 . . . . . . . . 4471 1 395 . 1 1 35 35 GLY CA C 13 44.7 0.1 . 1 . . . . . . . . 4471 1 396 . 1 1 35 35 GLY N N 15 118.6 0.1 . 1 . . . . . . . . 4471 1 397 . 1 1 36 36 ARG H H 1 8.52 0.01 . 1 . . . . . . . . 4471 1 398 . 1 1 36 36 ARG HA H 1 4.34 0.01 . 1 . . . . . . . . 4471 1 399 . 1 1 36 36 ARG HB2 H 1 2.21 0.01 . 1 . . . . . . . . 4471 1 400 . 1 1 36 36 ARG HB3 H 1 2.21 0.01 . 1 . . . . . . . . 4471 1 401 . 1 1 36 36 ARG HG2 H 1 1.98 0.01 . 2 . . . . . . . . 4471 1 402 . 1 1 36 36 ARG HG3 H 1 1.91 0.01 . 2 . . . . . . . . 4471 1 403 . 1 1 36 36 ARG HD2 H 1 3.22 0.01 . 1 . . . . . . . . 4471 1 404 . 1 1 36 36 ARG HD3 H 1 3.10 0.01 . 1 . . . . . . . . 4471 1 405 . 1 1 36 36 ARG HE H 1 9.09 0.01 . 1 . . . . . . . . 4471 1 406 . 1 1 36 36 ARG HH21 H 1 6.56 0.01 . 1 . . . . . . . . 4471 1 407 . 1 1 36 36 ARG HH22 H 1 6.56 0.01 . 1 . . . . . . . . 4471 1 408 . 1 1 36 36 ARG C C 13 175.5 0.1 . 1 . . . . . . . . 4471 1 409 . 1 1 36 36 ARG CA C 13 56.5 0.1 . 1 . . . . . . . . 4471 1 410 . 1 1 36 36 ARG CB C 13 32.9 0.1 . 1 . . . . . . . . 4471 1 411 . 1 1 36 36 ARG CG C 13 26.7 0.1 . 1 . . . . . . . . 4471 1 412 . 1 1 36 36 ARG CD C 13 44.9 0.1 . 1 . . . . . . . . 4471 1 413 . 1 1 36 36 ARG N N 15 125.4 0.1 . 1 . . . . . . . . 4471 1 414 . 1 1 36 36 ARG NE N 15 88.0 0.1 . 1 . . . . . . . . 4471 1 415 . 1 1 37 37 THR H H 1 8.31 0.01 . 1 . . . . . . . . 4471 1 416 . 1 1 37 37 THR HA H 1 4.29 0.01 . 1 . . . . . . . . 4471 1 417 . 1 1 37 37 THR HB H 1 3.92 0.01 . 1 . . . . . . . . 4471 1 418 . 1 1 37 37 THR HG21 H 1 1.26 0.01 . 1 . . . . . . . . 4471 1 419 . 1 1 37 37 THR HG22 H 1 1.26 0.01 . 1 . . . . . . . . 4471 1 420 . 1 1 37 37 THR HG23 H 1 1.26 0.01 . 1 . . . . . . . . 4471 1 421 . 1 1 37 37 THR C C 13 174.6 0.1 . 1 . . . . . . . . 4471 1 422 . 1 1 37 37 THR CA C 13 63.8 0.1 . 1 . . . . . . . . 4471 1 423 . 1 1 37 37 THR CB C 13 70.3 0.1 . 1 . . . . . . . . 4471 1 424 . 1 1 37 37 THR CG2 C 13 21.9 0.1 . 1 . . . . . . . . 4471 1 425 . 1 1 37 37 THR N N 15 121.9 0.1 . 1 . . . . . . . . 4471 1 426 . 1 1 38 38 VAL H H 1 8.71 0.01 . 1 . . . . . . . . 4471 1 427 . 1 1 38 38 VAL HA H 1 3.43 0.01 . 1 . . . . . . . . 4471 1 428 . 1 1 38 38 VAL HB H 1 1.31 0.01 . 1 . . . . . . . . 4471 1 429 . 1 1 38 38 VAL HG11 H 1 0.61 0.01 . 1 . . . . . . . . 4471 1 430 . 1 1 38 38 VAL HG12 H 1 0.61 0.01 . 1 . . . . . . . . 4471 1 431 . 1 1 38 38 VAL HG13 H 1 0.61 0.01 . 1 . . . . . . . . 4471 1 432 . 1 1 38 38 VAL HG21 H 1 -0.94 0.01 . 1 . . . . . . . . 4471 1 433 . 1 1 38 38 VAL HG22 H 1 -0.94 0.01 . 1 . . . . . . . . 4471 1 434 . 1 1 38 38 VAL HG23 H 1 -0.94 0.01 . 1 . . . . . . . . 4471 1 435 . 1 1 38 38 VAL C C 13 176.8 0.1 . 1 . . . . . . . . 4471 1 436 . 1 1 38 38 VAL CA C 13 64.3 0.1 . 1 . . . . . . . . 4471 1 437 . 1 1 38 38 VAL CB C 13 29.9 0.1 . 1 . . . . . . . . 4471 1 438 . 1 1 38 38 VAL CG1 C 13 21.6 0.1 . 1 . . . . . . . . 4471 1 439 . 1 1 38 38 VAL CG2 C 13 18.9 0.1 . 1 . . . . . . . . 4471 1 440 . 1 1 38 38 VAL N N 15 130.5 0.1 . 1 . . . . . . . . 4471 1 441 . 1 1 39 39 ALA H H 1 9.43 0.01 . 1 . . . . . . . . 4471 1 442 . 1 1 39 39 ALA HA H 1 2.79 0.01 . 1 . . . . . . . . 4471 1 443 . 1 1 39 39 ALA HB1 H 1 0.87 0.01 . 1 . . . . . . . . 4471 1 444 . 1 1 39 39 ALA HB2 H 1 0.87 0.01 . 1 . . . . . . . . 4471 1 445 . 1 1 39 39 ALA HB3 H 1 0.87 0.01 . 1 . . . . . . . . 4471 1 446 . 1 1 39 39 ALA C C 13 177.4 0.1 . 1 . . . . . . . . 4471 1 447 . 1 1 39 39 ALA CA C 13 52.5 0.1 . 1 . . . . . . . . 4471 1 448 . 1 1 39 39 ALA CB C 13 16.6 0.1 . 1 . . . . . . . . 4471 1 449 . 1 1 39 39 ALA N N 15 126.7 0.1 . 1 . . . . . . . . 4471 1 450 . 1 1 40 40 GLY H H 1 7.94 0.01 . 1 . . . . . . . . 4471 1 451 . 1 1 40 40 GLY HA2 H 1 4.31 0.01 . 1 . . . . . . . . 4471 1 452 . 1 1 40 40 GLY HA3 H 1 3.52 0.01 . 1 . . . . . . . . 4471 1 453 . 1 1 40 40 GLY C C 13 175.1 0.1 . 1 . . . . . . . . 4471 1 454 . 1 1 40 40 GLY CA C 13 45.5 0.1 . 1 . . . . . . . . 4471 1 455 . 1 1 40 40 GLY N N 15 103.1 0.1 . 1 . . . . . . . . 4471 1 456 . 1 1 41 41 VAL H H 1 8.17 0.01 . 1 . . . . . . . . 4471 1 457 . 1 1 41 41 VAL HA H 1 4.09 0.01 . 1 . . . . . . . . 4471 1 458 . 1 1 41 41 VAL HB H 1 2.52 0.01 . 1 . . . . . . . . 4471 1 459 . 1 1 41 41 VAL HG11 H 1 1.09 0.01 . 1 . . . . . . . . 4471 1 460 . 1 1 41 41 VAL HG12 H 1 1.09 0.01 . 1 . . . . . . . . 4471 1 461 . 1 1 41 41 VAL HG13 H 1 1.09 0.01 . 1 . . . . . . . . 4471 1 462 . 1 1 41 41 VAL HG21 H 1 0.68 0.01 . 1 . . . . . . . . 4471 1 463 . 1 1 41 41 VAL HG22 H 1 0.68 0.01 . 1 . . . . . . . . 4471 1 464 . 1 1 41 41 VAL HG23 H 1 0.68 0.01 . 1 . . . . . . . . 4471 1 465 . 1 1 41 41 VAL C C 13 176.2 0.1 . 1 . . . . . . . . 4471 1 466 . 1 1 41 41 VAL CA C 13 63.8 0.1 . 1 . . . . . . . . 4471 1 467 . 1 1 41 41 VAL CB C 13 30.4 0.1 . 1 . . . . . . . . 4471 1 468 . 1 1 41 41 VAL CG1 C 13 22.0 0.1 . 1 . . . . . . . . 4471 1 469 . 1 1 41 41 VAL CG2 C 13 21.3 0.1 . 1 . . . . . . . . 4471 1 470 . 1 1 41 41 VAL N N 15 121.8 0.1 . 1 . . . . . . . . 4471 1 471 . 1 1 42 42 ASP H H 1 8.86 0.01 . 1 . . . . . . . . 4471 1 472 . 1 1 42 42 ASP HA H 1 4.61 0.01 . 1 . . . . . . . . 4471 1 473 . 1 1 42 42 ASP HB2 H 1 2.89 0.01 . 1 . . . . . . . . 4471 1 474 . 1 1 42 42 ASP HB3 H 1 2.89 0.01 . 1 . . . . . . . . 4471 1 475 . 1 1 42 42 ASP C C 13 177.4 0.1 . 1 . . . . . . . . 4471 1 476 . 1 1 42 42 ASP CA C 13 56.2 0.1 . 1 . . . . . . . . 4471 1 477 . 1 1 42 42 ASP CB C 13 41.2 0.1 . 1 . . . . . . . . 4471 1 478 . 1 1 42 42 ASP N N 15 130.7 0.1 . 1 . . . . . . . . 4471 1 479 . 1 1 43 43 GLY H H 1 8.95 0.01 . 1 . . . . . . . . 4471 1 480 . 1 1 43 43 GLY HA2 H 1 3.76 0.01 . 1 . . . . . . . . 4471 1 481 . 1 1 43 43 GLY HA3 H 1 4.24 0.01 . 1 . . . . . . . . 4471 1 482 . 1 1 43 43 GLY C C 13 173.4 0.1 . 1 . . . . . . . . 4471 1 483 . 1 1 43 43 GLY CA C 13 45.5 0.1 . 1 . . . . . . . . 4471 1 484 . 1 1 43 43 GLY N N 15 112.1 0.1 . 1 . . . . . . . . 4471 1 485 . 1 1 44 44 PHE H H 1 7.55 0.01 . 1 . . . . . . . . 4471 1 486 . 1 1 44 44 PHE HA H 1 4.25 0.01 . 1 . . . . . . . . 4471 1 487 . 1 1 44 44 PHE HB2 H 1 2.52 0.01 . 1 . . . . . . . . 4471 1 488 . 1 1 44 44 PHE HB3 H 1 2.81 0.01 . 1 . . . . . . . . 4471 1 489 . 1 1 44 44 PHE HD1 H 1 7.05 0.01 . 1 . . . . . . . . 4471 1 490 . 1 1 44 44 PHE HD2 H 1 7.05 0.01 . 1 . . . . . . . . 4471 1 491 . 1 1 44 44 PHE HE1 H 1 7.81 0.01 . 1 . . . . . . . . 4471 1 492 . 1 1 44 44 PHE HE2 H 1 7.81 0.01 . 1 . . . . . . . . 4471 1 493 . 1 1 44 44 PHE HZ H 1 7.44 0.01 . 1 . . . . . . . . 4471 1 494 . 1 1 44 44 PHE C C 13 174.5 0.1 . 1 . . . . . . . . 4471 1 495 . 1 1 44 44 PHE CA C 13 58.2 0.1 . 1 . . . . . . . . 4471 1 496 . 1 1 44 44 PHE CB C 13 39.7 0.1 . 1 . . . . . . . . 4471 1 497 . 1 1 44 44 PHE CD1 C 13 133.3 0.1 . 9 . . . . . . . . 4471 1 498 . 1 1 44 44 PHE CD2 C 13 133.3 0.1 . 9 . . . . . . . . 4471 1 499 . 1 1 44 44 PHE CE1 C 13 130.4 0.1 . 1 . . . . . . . . 4471 1 500 . 1 1 44 44 PHE CE2 C 13 130.4 0.1 . 1 . . . . . . . . 4471 1 501 . 1 1 44 44 PHE CZ C 13 131.2 0.1 . 9 . . . . . . . . 4471 1 502 . 1 1 44 44 PHE N N 15 121.0 0.1 . 1 . . . . . . . . 4471 1 503 . 1 1 45 45 ASN H H 1 7.46 0.01 . 1 . . . . . . . . 4471 1 504 . 1 1 45 45 ASN HA H 1 4.73 0.01 . 1 . . . . . . . . 4471 1 505 . 1 1 45 45 ASN HB2 H 1 2.59 0.01 . 1 . . . . . . . . 4471 1 506 . 1 1 45 45 ASN HB3 H 1 2.44 0.01 . 1 . . . . . . . . 4471 1 507 . 1 1 45 45 ASN HD21 H 1 6.82 0.01 . 1 . . . . . . . . 4471 1 508 . 1 1 45 45 ASN HD22 H 1 7.46 0.01 . 1 . . . . . . . . 4471 1 509 . 1 1 45 45 ASN C C 13 173.2 0.1 . 1 . . . . . . . . 4471 1 510 . 1 1 45 45 ASN CA C 13 52.0 0.1 . 1 . . . . . . . . 4471 1 511 . 1 1 45 45 ASN CB C 13 36.7 0.1 . 1 . . . . . . . . 4471 1 512 . 1 1 45 45 ASN CG C 13 177.0 0.1 . 1 . . . . . . . . 4471 1 513 . 1 1 45 45 ASN N N 15 126.6 0.1 . 1 . . . . . . . . 4471 1 514 . 1 1 45 45 ASN ND2 N 15 112.1 0.1 . 1 . . . . . . . . 4471 1 515 . 1 1 46 46 TYR H H 1 8.04 0.01 . 1 . . . . . . . . 4471 1 516 . 1 1 46 46 TYR HA H 1 5.23 0.01 . 1 . . . . . . . . 4471 1 517 . 1 1 46 46 TYR HB2 H 1 2.85 0.01 . 1 . . . . . . . . 4471 1 518 . 1 1 46 46 TYR HB3 H 1 3.63 0.01 . 1 . . . . . . . . 4471 1 519 . 1 1 46 46 TYR HD1 H 1 8.27 0.01 . 1 . . . . . . . . 4471 1 520 . 1 1 46 46 TYR HD2 H 1 7.61 0.01 . 1 . . . . . . . . 4471 1 521 . 1 1 46 46 TYR HE1 H 1 7.04 0.01 . 1 . . . . . . . . 4471 1 522 . 1 1 46 46 TYR HE2 H 1 7.47 0.01 . 1 . . . . . . . . 4471 1 523 . 1 1 46 46 TYR HH H 1 10.27 0.01 . 1 . . . . . . . . 4471 1 524 . 1 1 46 46 TYR C C 13 177.4 0.1 . 1 . . . . . . . . 4471 1 525 . 1 1 46 46 TYR CA C 13 59.5 0.1 . 1 . . . . . . . . 4471 1 526 . 1 1 46 46 TYR CB C 13 41.7 0.1 . 1 . . . . . . . . 4471 1 527 . 1 1 46 46 TYR CD1 C 13 133.5 0.1 . 1 . . . . . . . . 4471 1 528 . 1 1 46 46 TYR CD2 C 13 136.4 0.1 . 1 . . . . . . . . 4471 1 529 . 1 1 46 46 TYR CE1 C 13 117.9 0.1 . 1 . . . . . . . . 4471 1 530 . 1 1 46 46 TYR CE2 C 13 120.1 0.1 . 1 . . . . . . . . 4471 1 531 . 1 1 46 46 TYR N N 15 124.2 0.1 . 1 . . . . . . . . 4471 1 532 . 1 1 47 47 SER H H 1 11.04 0.01 . 1 . . . . . . . . 4471 1 533 . 1 1 47 47 SER HA H 1 4.51 0.01 . 1 . . . . . . . . 4471 1 534 . 1 1 47 47 SER HB2 H 1 4.32 0.01 . 1 . . . . . . . . 4471 1 535 . 1 1 47 47 SER HB3 H 1 4.25 0.01 . 1 . . . . . . . . 4471 1 536 . 1 1 47 47 SER C C 13 174.4 0.1 . 1 . . . . . . . . 4471 1 537 . 1 1 47 47 SER CA C 13 58.7 0.1 . 1 . . . . . . . . 4471 1 538 . 1 1 47 47 SER CB C 13 64.3 0.1 . 1 . . . . . . . . 4471 1 539 . 1 1 47 47 SER N N 15 120.0 0.1 . 1 . . . . . . . . 4471 1 540 . 1 1 48 48 ASP H H 1 9.38 0.01 . 1 . . . . . . . . 4471 1 541 . 1 1 48 48 ASP HA H 1 4.69 0.01 . 1 . . . . . . . . 4471 1 542 . 1 1 48 48 ASP HB2 H 1 2.82 0.01 . 1 . . . . . . . . 4471 1 543 . 1 1 48 48 ASP HB3 H 1 2.96 0.01 . 1 . . . . . . . . 4471 1 544 . 1 1 48 48 ASP C C 13 177.6 0.1 . 1 . . . . . . . . 4471 1 545 . 1 1 48 48 ASP CA C 13 58.6 0.1 . 1 . . . . . . . . 4471 1 546 . 1 1 48 48 ASP CB C 13 37.3 0.1 . 1 . . . . . . . . 4471 1 547 . 1 1 48 48 ASP N N 15 122.1 0.1 . 1 . . . . . . . . 4471 1 548 . 1 1 49 49 PRO HA H 1 4.32 0.01 . 1 . . . . . . . . 4471 1 549 . 1 1 49 49 PRO HB2 H 1 2.34 0.01 . 1 . . . . . . . . 4471 1 550 . 1 1 49 49 PRO HB3 H 1 2.34 0.01 . 1 . . . . . . . . 4471 1 551 . 1 1 49 49 PRO HG2 H 1 2.09 0.01 . 1 . . . . . . . . 4471 1 552 . 1 1 49 49 PRO HG3 H 1 2.01 0.01 . 1 . . . . . . . . 4471 1 553 . 1 1 49 49 PRO HD2 H 1 3.93 0.01 . 1 . . . . . . . . 4471 1 554 . 1 1 49 49 PRO HD3 H 1 3.73 0.01 . 1 . . . . . . . . 4471 1 555 . 1 1 49 49 PRO C C 13 179.5 0.1 . 1 . . . . . . . . 4471 1 556 . 1 1 49 49 PRO CA C 13 65.5 0.1 . 1 . . . . . . . . 4471 1 557 . 1 1 49 49 PRO CB C 13 32.2 0.1 . 1 . . . . . . . . 4471 1 558 . 1 1 49 49 PRO CG C 13 28.9 0.1 . 1 . . . . . . . . 4471 1 559 . 1 1 49 49 PRO CD C 13 50.5 0.1 . 1 . . . . . . . . 4471 1 560 . 1 1 50 50 MET H H 1 7.98 0.01 . 1 . . . . . . . . 4471 1 561 . 1 1 50 50 MET HA H 1 4.45 0.01 . 1 . . . . . . . . 4471 1 562 . 1 1 50 50 MET HB2 H 1 2.34 0.01 . 1 . . . . . . . . 4471 1 563 . 1 1 50 50 MET HB3 H 1 2.62 0.01 . 1 . . . . . . . . 4471 1 564 . 1 1 50 50 MET HG2 H 1 3.10 0.01 . 1 . . . . . . . . 4471 1 565 . 1 1 50 50 MET HG3 H 1 2.67 0.01 . 1 . . . . . . . . 4471 1 566 . 1 1 50 50 MET HE1 H 1 2.09 0.01 . 1 . . . . . . . . 4471 1 567 . 1 1 50 50 MET HE2 H 1 2.09 0.01 . 1 . . . . . . . . 4471 1 568 . 1 1 50 50 MET HE3 H 1 2.09 0.01 . 1 . . . . . . . . 4471 1 569 . 1 1 50 50 MET C C 13 178.5 0.1 . 1 . . . . . . . . 4471 1 570 . 1 1 50 50 MET CA C 13 58.0 0.1 . 1 . . . . . . . . 4471 1 571 . 1 1 50 50 MET CB C 13 31.2 0.1 . 1 . . . . . . . . 4471 1 572 . 1 1 50 50 MET CG C 13 33.9 0.1 . 1 . . . . . . . . 4471 1 573 . 1 1 50 50 MET CE C 13 18.3 0.1 . 1 . . . . . . . . 4471 1 574 . 1 1 50 50 MET N N 15 119.5 0.1 . 1 . . . . . . . . 4471 1 575 . 1 1 51 51 LYS H H 1 8.18 0.01 . 1 . . . . . . . . 4471 1 576 . 1 1 51 51 LYS HA H 1 3.74 0.01 . 1 . . . . . . . . 4471 1 577 . 1 1 51 51 LYS HB2 H 1 2.05 0.01 . 1 . . . . . . . . 4471 1 578 . 1 1 51 51 LYS HB3 H 1 1.98 0.01 . 1 . . . . . . . . 4471 1 579 . 1 1 51 51 LYS HG2 H 1 1.61 0.01 . 2 . . . . . . . . 4471 1 580 . 1 1 51 51 LYS HG3 H 1 1.57 0.01 . 2 . . . . . . . . 4471 1 581 . 1 1 51 51 LYS HD2 H 1 1.92 0.01 . 1 . . . . . . . . 4471 1 582 . 1 1 51 51 LYS HD3 H 1 1.89 0.01 . 1 . . . . . . . . 4471 1 583 . 1 1 51 51 LYS HE2 H 1 3.22 0.01 . 2 . . . . . . . . 4471 1 584 . 1 1 51 51 LYS HE3 H 1 3.17 0.01 . 2 . . . . . . . . 4471 1 585 . 1 1 51 51 LYS C C 13 177.8 0.1 . 1 . . . . . . . . 4471 1 586 . 1 1 51 51 LYS CA C 13 59.5 0.1 . 1 . . . . . . . . 4471 1 587 . 1 1 51 51 LYS CB C 13 32.2 0.1 . 1 . . . . . . . . 4471 1 588 . 1 1 51 51 LYS CG C 13 25.7 0.1 . 1 . . . . . . . . 4471 1 589 . 1 1 51 51 LYS CD C 13 29.7 0.1 . 1 . . . . . . . . 4471 1 590 . 1 1 51 51 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4471 1 591 . 1 1 51 51 LYS N N 15 118.4 0.1 . 1 . . . . . . . . 4471 1 592 . 1 1 52 52 ALA H H 1 7.67 0.01 . 1 . . . . . . . . 4471 1 593 . 1 1 52 52 ALA HA H 1 4.31 0.01 . 1 . . . . . . . . 4471 1 594 . 1 1 52 52 ALA HB1 H 1 1.43 0.01 . 1 . . . . . . . . 4471 1 595 . 1 1 52 52 ALA HB2 H 1 1.43 0.01 . 1 . . . . . . . . 4471 1 596 . 1 1 52 52 ALA HB3 H 1 1.43 0.01 . 1 . . . . . . . . 4471 1 597 . 1 1 52 52 ALA C C 13 177.7 0.1 . 1 . . . . . . . . 4471 1 598 . 1 1 52 52 ALA CA C 13 52.0 0.1 . 1 . . . . . . . . 4471 1 599 . 1 1 52 52 ALA CB C 13 18.9 0.1 . 1 . . . . . . . . 4471 1 600 . 1 1 52 52 ALA N N 15 118.5 0.1 . 1 . . . . . . . . 4471 1 601 . 1 1 53 53 HIS H H 1 7.49 0.01 . 1 . . . . . . . . 4471 1 602 . 1 1 53 53 HIS HA H 1 4.03 0.01 . 1 . . . . . . . . 4471 1 603 . 1 1 53 53 HIS HB2 H 1 3.22 0.01 . 1 . . . . . . . . 4471 1 604 . 1 1 53 53 HIS HB3 H 1 3.20 0.01 . 1 . . . . . . . . 4471 1 605 . 1 1 53 53 HIS HD2 H 1 6.94 0.01 . 1 . . . . . . . . 4471 1 606 . 1 1 53 53 HIS HE1 H 1 8.55 0.01 . 1 . . . . . . . . 4471 1 607 . 1 1 53 53 HIS C C 13 176.6 0.1 . 1 . . . . . . . . 4471 1 608 . 1 1 53 53 HIS CA C 13 59.2 0.1 . 1 . . . . . . . . 4471 1 609 . 1 1 53 53 HIS CB C 13 28.9 0.1 . 1 . . . . . . . . 4471 1 610 . 1 1 53 53 HIS CD2 C 13 120.1 0.1 . 1 . . . . . . . . 4471 1 611 . 1 1 53 53 HIS CE1 C 13 137.6 0.1 . 1 . . . . . . . . 4471 1 612 . 1 1 53 53 HIS N N 15 119.3 0.1 . 1 . . . . . . . . 4471 1 613 . 1 1 54 54 GLY H H 1 8.57 0.01 . 1 . . . . . . . . 4471 1 614 . 1 1 54 54 GLY HA2 H 1 3.91 0.01 . 1 . . . . . . . . 4471 1 615 . 1 1 54 54 GLY HA3 H 1 4.14 0.01 . 1 . . . . . . . . 4471 1 616 . 1 1 54 54 GLY C C 13 174.4 0.1 . 1 . . . . . . . . 4471 1 617 . 1 1 54 54 GLY CA C 13 44.2 0.1 . 1 . . . . . . . . 4471 1 618 . 1 1 54 54 GLY N N 15 105.4 0.1 . 1 . . . . . . . . 4471 1 619 . 1 1 55 55 GLY H H 1 8.38 0.01 . 1 . . . . . . . . 4471 1 620 . 1 1 55 55 GLY HA2 H 1 3.76 0.01 . 1 . . . . . . . . 4471 1 621 . 1 1 55 55 GLY HA3 H 1 4.01 0.01 . 1 . . . . . . . . 4471 1 622 . 1 1 55 55 GLY C C 13 172.3 0.1 . 1 . . . . . . . . 4471 1 623 . 1 1 55 55 GLY CA C 13 45.5 0.1 . 1 . . . . . . . . 4471 1 624 . 1 1 55 55 GLY N N 15 105.8 0.1 . 1 . . . . . . . . 4471 1 625 . 1 1 56 56 ASP H H 1 8.36 0.01 . 1 . . . . . . . . 4471 1 626 . 1 1 56 56 ASP HA H 1 5.25 0.01 . 1 . . . . . . . . 4471 1 627 . 1 1 56 56 ASP HB2 H 1 2.46 0.01 . 1 . . . . . . . . 4471 1 628 . 1 1 56 56 ASP HB3 H 1 2.37 0.01 . 1 . . . . . . . . 4471 1 629 . 1 1 56 56 ASP C C 13 177.2 0.1 . 1 . . . . . . . . 4471 1 630 . 1 1 56 56 ASP CA C 13 52.5 0.1 . 1 . . . . . . . . 4471 1 631 . 1 1 56 56 ASP CB C 13 44.0 0.1 . 1 . . . . . . . . 4471 1 632 . 1 1 56 56 ASP N N 15 117.7 0.1 . 1 . . . . . . . . 4471 1 633 . 1 1 57 57 TRP H H 1 9.16 0.01 . 1 . . . . . . . . 4471 1 634 . 1 1 57 57 TRP HA H 1 5.26 0.01 . 1 . . . . . . . . 4471 1 635 . 1 1 57 57 TRP HB2 H 1 3.90 0.01 . 1 . . . . . . . . 4471 1 636 . 1 1 57 57 TRP HB3 H 1 3.29 0.01 . 1 . . . . . . . . 4471 1 637 . 1 1 57 57 TRP HD1 H 1 7.11 0.01 . 1 . . . . . . . . 4471 1 638 . 1 1 57 57 TRP HE1 H 1 11.65 0.01 . 1 . . . . . . . . 4471 1 639 . 1 1 57 57 TRP HE3 H 1 7.37 0.01 . 1 . . . . . . . . 4471 1 640 . 1 1 57 57 TRP HZ2 H 1 7.39 0.01 . 1 . . . . . . . . 4471 1 641 . 1 1 57 57 TRP HZ3 H 1 6.75 0.01 . 1 . . . . . . . . 4471 1 642 . 1 1 57 57 TRP HH2 H 1 5.52 0.01 . 1 . . . . . . . . 4471 1 643 . 1 1 57 57 TRP C C 13 177.6 0.1 . 1 . . . . . . . . 4471 1 644 . 1 1 57 57 TRP CA C 13 55.0 0.1 . 1 . . . . . . . . 4471 1 645 . 1 1 57 57 TRP CB C 13 27.7 0.1 . 1 . . . . . . . . 4471 1 646 . 1 1 57 57 TRP CD1 C 13 126.7 0.1 . 1 . . . . . . . . 4471 1 647 . 1 1 57 57 TRP CE3 C 13 120.2 0.1 . 9 . . . . . . . . 4471 1 648 . 1 1 57 57 TRP CZ2 C 13 115.8 0.1 . 1 . . . . . . . . 4471 1 649 . 1 1 57 57 TRP CZ3 C 13 120.0 0.1 . 9 . . . . . . . . 4471 1 650 . 1 1 57 57 TRP CH2 C 13 122.7 0.1 . 1 . . . . . . . . 4471 1 651 . 1 1 57 57 TRP N N 15 123.2 0.1 . 1 . . . . . . . . 4471 1 652 . 1 1 57 57 TRP NE1 N 15 131.1 0.1 . 1 . . . . . . . . 4471 1 653 . 1 1 58 58 THR H H 1 7.88 0.01 . 1 . . . . . . . . 4471 1 654 . 1 1 58 58 THR HA H 1 4.94 0.01 . 1 . . . . . . . . 4471 1 655 . 1 1 58 58 THR HB H 1 5.01 0.01 . 1 . . . . . . . . 4471 1 656 . 1 1 58 58 THR HG21 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 657 . 1 1 58 58 THR HG22 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 658 . 1 1 58 58 THR HG23 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 659 . 1 1 58 58 THR C C 13 173.5 0.1 . 1 . . . . . . . . 4471 1 660 . 1 1 58 58 THR CA C 13 61.0 0.1 . 1 . . . . . . . . 4471 1 661 . 1 1 58 58 THR CB C 13 68.3 0.1 . 1 . . . . . . . . 4471 1 662 . 1 1 58 58 THR CG2 C 13 19.7 0.1 . 1 . . . . . . . . 4471 1 663 . 1 1 58 58 THR N N 15 115.8 0.1 . 1 . . . . . . . . 4471 1 664 . 1 1 59 59 PRO HA H 1 4.79 0.01 . 1 . . . . . . . . 4471 1 665 . 1 1 59 59 PRO HB2 H 1 2.07 0.01 . 1 . . . . . . . . 4471 1 666 . 1 1 59 59 PRO HB3 H 1 2.49 0.01 . 1 . . . . . . . . 4471 1 667 . 1 1 59 59 PRO HG2 H 1 2.35 0.01 . 1 . . . . . . . . 4471 1 668 . 1 1 59 59 PRO HG3 H 1 1.85 0.01 . 1 . . . . . . . . 4471 1 669 . 1 1 59 59 PRO HD2 H 1 3.99 0.01 . 1 . . . . . . . . 4471 1 670 . 1 1 59 59 PRO HD3 H 1 3.91 0.01 . 1 . . . . . . . . 4471 1 671 . 1 1 59 59 PRO C C 13 178.0 0.1 . 1 . . . . . . . . 4471 1 672 . 1 1 59 59 PRO CA C 13 67.3 0.1 . 1 . . . . . . . . 4471 1 673 . 1 1 59 59 PRO CB C 13 31.9 0.1 . 1 . . . . . . . . 4471 1 674 . 1 1 59 59 PRO CG C 13 28.7 0.1 . 1 . . . . . . . . 4471 1 675 . 1 1 59 59 PRO CD C 13 50.0 0.1 . 1 . . . . . . . . 4471 1 676 . 1 1 60 60 GLU H H 1 8.53 0.01 . 1 . . . . . . . . 4471 1 677 . 1 1 60 60 GLU HA H 1 4.18 0.01 . 1 . . . . . . . . 4471 1 678 . 1 1 60 60 GLU HB2 H 1 1.98 0.01 . 1 . . . . . . . . 4471 1 679 . 1 1 60 60 GLU HB3 H 1 2.22 0.01 . 1 . . . . . . . . 4471 1 680 . 1 1 60 60 GLU HG2 H 1 2.59 0.01 . 2 . . . . . . . . 4471 1 681 . 1 1 60 60 GLU HG3 H 1 2.48 0.01 . 2 . . . . . . . . 4471 1 682 . 1 1 60 60 GLU C C 13 178.8 0.1 . 1 . . . . . . . . 4471 1 683 . 1 1 60 60 GLU CA C 13 60.5 0.1 . 1 . . . . . . . . 4471 1 684 . 1 1 60 60 GLU CB C 13 28.9 0.1 . 1 . . . . . . . . 4471 1 685 . 1 1 60 60 GLU CG C 13 36.7 0.1 . 1 . . . . . . . . 4471 1 686 . 1 1 60 60 GLU N N 15 115.7 0.1 . 1 . . . . . . . . 4471 1 687 . 1 1 61 61 ALA H H 1 8.31 0.01 . 1 . . . . . . . . 4471 1 688 . 1 1 61 61 ALA HA H 1 4.39 0.01 . 1 . . . . . . . . 4471 1 689 . 1 1 61 61 ALA HB1 H 1 1.90 0.01 . 1 . . . . . . . . 4471 1 690 . 1 1 61 61 ALA HB2 H 1 1.90 0.01 . 1 . . . . . . . . 4471 1 691 . 1 1 61 61 ALA HB3 H 1 1.90 0.01 . 1 . . . . . . . . 4471 1 692 . 1 1 61 61 ALA C C 13 182.8 0.1 . 1 . . . . . . . . 4471 1 693 . 1 1 61 61 ALA CA C 13 55.5 0.1 . 1 . . . . . . . . 4471 1 694 . 1 1 61 61 ALA CB C 13 19.1 0.1 . 1 . . . . . . . . 4471 1 695 . 1 1 61 61 ALA N N 15 124.5 0.1 . 1 . . . . . . . . 4471 1 696 . 1 1 62 62 LEU H H 1 9.24 0.01 . 1 . . . . . . . . 4471 1 697 . 1 1 62 62 LEU HA H 1 4.37 0.01 . 1 . . . . . . . . 4471 1 698 . 1 1 62 62 LEU HB2 H 1 2.33 0.01 . 1 . . . . . . . . 4471 1 699 . 1 1 62 62 LEU HB3 H 1 1.42 0.01 . 1 . . . . . . . . 4471 1 700 . 1 1 62 62 LEU HG H 1 2.05 0.01 . 1 . . . . . . . . 4471 1 701 . 1 1 62 62 LEU HD11 H 1 1.02 0.01 . 1 . . . . . . . . 4471 1 702 . 1 1 62 62 LEU HD12 H 1 1.02 0.01 . 1 . . . . . . . . 4471 1 703 . 1 1 62 62 LEU HD13 H 1 1.02 0.01 . 1 . . . . . . . . 4471 1 704 . 1 1 62 62 LEU HD21 H 1 0.77 0.01 . 1 . . . . . . . . 4471 1 705 . 1 1 62 62 LEU HD22 H 1 0.77 0.01 . 1 . . . . . . . . 4471 1 706 . 1 1 62 62 LEU HD23 H 1 0.77 0.01 . 1 . . . . . . . . 4471 1 707 . 1 1 62 62 LEU C C 13 178.5 0.1 . 1 . . . . . . . . 4471 1 708 . 1 1 62 62 LEU CA C 13 58.2 0.1 . 1 . . . . . . . . 4471 1 709 . 1 1 62 62 LEU CB C 13 43.2 0.1 . 1 . . . . . . . . 4471 1 710 . 1 1 62 62 LEU CG C 13 27.7 0.1 . 1 . . . . . . . . 4471 1 711 . 1 1 62 62 LEU CD1 C 13 27.7 0.1 . 1 . . . . . . . . 4471 1 712 . 1 1 62 62 LEU CD2 C 13 24.2 0.1 . 1 . . . . . . . . 4471 1 713 . 1 1 62 62 LEU N N 15 120.8 0.1 . 1 . . . . . . . . 4471 1 714 . 1 1 63 63 GLN H H 1 8.76 0.01 . 1 . . . . . . . . 4471 1 715 . 1 1 63 63 GLN HA H 1 3.72 0.01 . 1 . . . . . . . . 4471 1 716 . 1 1 63 63 GLN HB2 H 1 2.37 0.01 . 1 . . . . . . . . 4471 1 717 . 1 1 63 63 GLN HB3 H 1 2.23 0.01 . 1 . . . . . . . . 4471 1 718 . 1 1 63 63 GLN HG2 H 1 2.77 0.01 . 1 . . . . . . . . 4471 1 719 . 1 1 63 63 GLN HG3 H 1 2.40 0.01 . 1 . . . . . . . . 4471 1 720 . 1 1 63 63 GLN HE21 H 1 6.17 0.01 . 1 . . . . . . . . 4471 1 721 . 1 1 63 63 GLN HE22 H 1 7.55 0.01 . 1 . . . . . . . . 4471 1 722 . 1 1 63 63 GLN C C 13 178.0 0.1 . 1 . . . . . . . . 4471 1 723 . 1 1 63 63 GLN CA C 13 60.6 0.1 . 1 . . . . . . . . 4471 1 724 . 1 1 63 63 GLN CB C 13 27.2 0.1 . 1 . . . . . . . . 4471 1 725 . 1 1 63 63 GLN CG C 13 33.2 0.1 . 1 . . . . . . . . 4471 1 726 . 1 1 63 63 GLN CD C 13 178.6 0.1 . 1 . . . . . . . . 4471 1 727 . 1 1 63 63 GLN N N 15 120.0 0.1 . 1 . . . . . . . . 4471 1 728 . 1 1 63 63 GLN NE2 N 15 106.7 0.1 . 1 . . . . . . . . 4471 1 729 . 1 1 64 64 GLU H H 1 7.81 0.01 . 1 . . . . . . . . 4471 1 730 . 1 1 64 64 GLU HA H 1 3.98 0.01 . 1 . . . . . . . . 4471 1 731 . 1 1 64 64 GLU HB2 H 1 2.23 0.01 . 1 . . . . . . . . 4471 1 732 . 1 1 64 64 GLU HB3 H 1 2.18 0.01 . 1 . . . . . . . . 4471 1 733 . 1 1 64 64 GLU HG2 H 1 2.45 0.01 . 1 . . . . . . . . 4471 1 734 . 1 1 64 64 GLU HG3 H 1 2.70 0.01 . 1 . . . . . . . . 4471 1 735 . 1 1 64 64 GLU C C 13 178.9 0.1 . 1 . . . . . . . . 4471 1 736 . 1 1 64 64 GLU CA C 13 59.5 0.1 . 1 . . . . . . . . 4471 1 737 . 1 1 64 64 GLU CB C 13 30.2 0.1 . 1 . . . . . . . . 4471 1 738 . 1 1 64 64 GLU CG C 13 36.2 0.1 . 1 . . . . . . . . 4471 1 739 . 1 1 64 64 GLU N N 15 118.2 0.1 . 1 . . . . . . . . 4471 1 740 . 1 1 65 65 PHE H H 1 8.31 0.01 . 1 . . . . . . . . 4471 1 741 . 1 1 65 65 PHE HA H 1 4.06 0.01 . 1 . . . . . . . . 4471 1 742 . 1 1 65 65 PHE HB2 H 1 3.64 0.01 . 1 . . . . . . . . 4471 1 743 . 1 1 65 65 PHE HB3 H 1 2.90 0.01 . 1 . . . . . . . . 4471 1 744 . 1 1 65 65 PHE HD1 H 1 6.48 0.01 . 1 . . . . . . . . 4471 1 745 . 1 1 65 65 PHE HD2 H 1 6.48 0.01 . 1 . . . . . . . . 4471 1 746 . 1 1 65 65 PHE HE1 H 1 5.21 0.01 . 1 . . . . . . . . 4471 1 747 . 1 1 65 65 PHE HE2 H 1 5.21 0.01 . 1 . . . . . . . . 4471 1 748 . 1 1 65 65 PHE HZ H 1 5.37 0.01 . 1 . . . . . . . . 4471 1 749 . 1 1 65 65 PHE C C 13 175.5 0.1 . 1 . . . . . . . . 4471 1 750 . 1 1 65 65 PHE CA C 13 60.7 0.1 . 1 . . . . . . . . 4471 1 751 . 1 1 65 65 PHE CB C 13 41.2 0.1 . 1 . . . . . . . . 4471 1 752 . 1 1 65 65 PHE CD1 C 13 131.1 0.1 . 1 . . . . . . . . 4471 1 753 . 1 1 65 65 PHE CD2 C 13 131.1 0.1 . 1 . . . . . . . . 4471 1 754 . 1 1 65 65 PHE CE1 C 13 128.6 0.1 . 1 . . . . . . . . 4471 1 755 . 1 1 65 65 PHE CE2 C 13 128.6 0.1 . 1 . . . . . . . . 4471 1 756 . 1 1 65 65 PHE N N 15 118.9 0.1 . 1 . . . . . . . . 4471 1 757 . 1 1 66 66 LEU H H 1 8.44 0.01 . 1 . . . . . . . . 4471 1 758 . 1 1 66 66 LEU HA H 1 3.09 0.01 . 1 . . . . . . . . 4471 1 759 . 1 1 66 66 LEU HB2 H 1 1.73 0.01 . 1 . . . . . . . . 4471 1 760 . 1 1 66 66 LEU HB3 H 1 1.20 0.01 . 1 . . . . . . . . 4471 1 761 . 1 1 66 66 LEU HG H 1 1.98 0.01 . 1 . . . . . . . . 4471 1 762 . 1 1 66 66 LEU HD11 H 1 1.07 0.01 . 1 . . . . . . . . 4471 1 763 . 1 1 66 66 LEU HD12 H 1 1.07 0.01 . 1 . . . . . . . . 4471 1 764 . 1 1 66 66 LEU HD13 H 1 1.07 0.01 . 1 . . . . . . . . 4471 1 765 . 1 1 66 66 LEU HD21 H 1 0.42 0.01 . 1 . . . . . . . . 4471 1 766 . 1 1 66 66 LEU HD22 H 1 0.42 0.01 . 1 . . . . . . . . 4471 1 767 . 1 1 66 66 LEU HD23 H 1 0.42 0.01 . 1 . . . . . . . . 4471 1 768 . 1 1 66 66 LEU C C 13 177.2 0.1 . 1 . . . . . . . . 4471 1 769 . 1 1 66 66 LEU CA C 13 55.7 0.1 . 1 . . . . . . . . 4471 1 770 . 1 1 66 66 LEU CB C 13 41.4 0.1 . 1 . . . . . . . . 4471 1 771 . 1 1 66 66 LEU CG C 13 26.2 0.1 . 1 . . . . . . . . 4471 1 772 . 1 1 66 66 LEU CD1 C 13 26.2 0.1 . 1 . . . . . . . . 4471 1 773 . 1 1 66 66 LEU CD2 C 13 22.1 0.1 . 1 . . . . . . . . 4471 1 774 . 1 1 66 66 LEU N N 15 110.9 0.1 . 1 . . . . . . . . 4471 1 775 . 1 1 67 67 THR H H 1 7.20 0.01 . 1 . . . . . . . . 4471 1 776 . 1 1 67 67 THR HA H 1 3.73 0.01 . 1 . . . . . . . . 4471 1 777 . 1 1 67 67 THR HB H 1 4.08 0.01 . 1 . . . . . . . . 4471 1 778 . 1 1 67 67 THR HG21 H 1 1.07 0.01 . 1 . . . . . . . . 4471 1 779 . 1 1 67 67 THR HG22 H 1 1.07 0.01 . 1 . . . . . . . . 4471 1 780 . 1 1 67 67 THR HG23 H 1 1.07 0.01 . 1 . . . . . . . . 4471 1 781 . 1 1 67 67 THR C C 13 174.0 0.1 . 1 . . . . . . . . 4471 1 782 . 1 1 67 67 THR CA C 13 66.8 0.1 . 1 . . . . . . . . 4471 1 783 . 1 1 67 67 THR CB C 13 68.6 0.1 . 1 . . . . . . . . 4471 1 784 . 1 1 67 67 THR CG2 C 13 20.4 0.1 . 1 . . . . . . . . 4471 1 785 . 1 1 67 67 THR N N 15 114.9 0.1 . 1 . . . . . . . . 4471 1 786 . 1 1 68 68 ASN H H 1 5.98 0.01 . 1 . . . . . . . . 4471 1 787 . 1 1 68 68 ASN HA H 1 4.30 0.01 . 1 . . . . . . . . 4471 1 788 . 1 1 68 68 ASN HB2 H 1 2.60 0.01 . 1 . . . . . . . . 4471 1 789 . 1 1 68 68 ASN HB3 H 1 2.79 0.01 . 1 . . . . . . . . 4471 1 790 . 1 1 68 68 ASN HD21 H 1 6.50 0.01 . 1 . . . . . . . . 4471 1 791 . 1 1 68 68 ASN HD22 H 1 7.39 0.01 . 1 . . . . . . . . 4471 1 792 . 1 1 68 68 ASN C C 13 171.0 0.1 . 1 . . . . . . . . 4471 1 793 . 1 1 68 68 ASN CA C 13 51.6 0.1 . 1 . . . . . . . . 4471 1 794 . 1 1 68 68 ASN CB C 13 36.8 0.1 . 1 . . . . . . . . 4471 1 795 . 1 1 68 68 ASN N N 15 109.0 0.1 . 1 . . . . . . . . 4471 1 796 . 1 1 68 68 ASN ND2 N 15 110.3 0.1 . 1 . . . . . . . . 4471 1 797 . 1 1 69 69 PRO HA H 1 3.37 0.01 . 1 . . . . . . . . 4471 1 798 . 1 1 69 69 PRO HB2 H 1 0.78 0.01 . 1 . . . . . . . . 4471 1 799 . 1 1 69 69 PRO HB3 H 1 0.31 0.01 . 1 . . . . . . . . 4471 1 800 . 1 1 69 69 PRO HG2 H 1 0.58 0.01 . 1 . . . . . . . . 4471 1 801 . 1 1 69 69 PRO HG3 H 1 0.00 0.01 . 1 . . . . . . . . 4471 1 802 . 1 1 69 69 PRO HD2 H 1 2.87 0.01 . 1 . . . . . . . . 4471 1 803 . 1 1 69 69 PRO HD3 H 1 2.79 0.01 . 1 . . . . . . . . 4471 1 804 . 1 1 69 69 PRO C C 13 177.2 0.1 . 1 . . . . . . . . 4471 1 805 . 1 1 69 69 PRO CA C 13 65.8 0.1 . 1 . . . . . . . . 4471 1 806 . 1 1 69 69 PRO CB C 13 30.7 0.1 . 1 . . . . . . . . 4471 1 807 . 1 1 69 69 PRO CG C 13 26.4 0.1 . 1 . . . . . . . . 4471 1 808 . 1 1 69 69 PRO CD C 13 48.5 0.1 . 1 . . . . . . . . 4471 1 809 . 1 1 70 70 LYS H H 1 7.77 0.01 . 1 . . . . . . . . 4471 1 810 . 1 1 70 70 LYS HA H 1 3.80 0.01 . 1 . . . . . . . . 4471 1 811 . 1 1 70 70 LYS HB2 H 1 1.63 0.01 . 1 . . . . . . . . 4471 1 812 . 1 1 70 70 LYS HB3 H 1 1.58 0.01 . 1 . . . . . . . . 4471 1 813 . 1 1 70 70 LYS HG2 H 1 1.11 0.01 . 1 . . . . . . . . 4471 1 814 . 1 1 70 70 LYS HG3 H 1 1.18 0.01 . 1 . . . . . . . . 4471 1 815 . 1 1 70 70 LYS HD2 H 1 1.47 0.01 . 1 . . . . . . . . 4471 1 816 . 1 1 70 70 LYS HD3 H 1 1.47 0.01 . 1 . . . . . . . . 4471 1 817 . 1 1 70 70 LYS HE2 H 1 2.76 0.01 . 1 . . . . . . . . 4471 1 818 . 1 1 70 70 LYS HE3 H 1 2.76 0.01 . 1 . . . . . . . . 4471 1 819 . 1 1 70 70 LYS C C 13 177.2 0.1 . 1 . . . . . . . . 4471 1 820 . 1 1 70 70 LYS CA C 13 57.7 0.1 . 1 . . . . . . . . 4471 1 821 . 1 1 70 70 LYS CB C 13 31.7 0.1 . 1 . . . . . . . . 4471 1 822 . 1 1 70 70 LYS CG C 13 24.9 0.1 . 1 . . . . . . . . 4471 1 823 . 1 1 70 70 LYS CD C 13 29.2 0.1 . 1 . . . . . . . . 4471 1 824 . 1 1 70 70 LYS CE C 13 41.7 0.1 . 1 . . . . . . . . 4471 1 825 . 1 1 70 70 LYS N N 15 111.7 0.1 . 1 . . . . . . . . 4471 1 826 . 1 1 71 71 ALA H H 1 7.14 0.01 . 1 . . . . . . . . 4471 1 827 . 1 1 71 71 ALA HA H 1 4.19 0.01 . 1 . . . . . . . . 4471 1 828 . 1 1 71 71 ALA HB1 H 1 1.27 0.01 . 1 . . . . . . . . 4471 1 829 . 1 1 71 71 ALA HB2 H 1 1.27 0.01 . 1 . . . . . . . . 4471 1 830 . 1 1 71 71 ALA HB3 H 1 1.27 0.01 . 1 . . . . . . . . 4471 1 831 . 1 1 71 71 ALA C C 13 178.3 0.1 . 1 . . . . . . . . 4471 1 832 . 1 1 71 71 ALA CA C 13 52.7 0.1 . 1 . . . . . . . . 4471 1 833 . 1 1 71 71 ALA CB C 13 19.4 0.1 . 1 . . . . . . . . 4471 1 834 . 1 1 71 71 ALA N N 15 119.1 0.1 . 1 . . . . . . . . 4471 1 835 . 1 1 72 72 VAL H H 1 7.34 0.01 . 1 . . . . . . . . 4471 1 836 . 1 1 72 72 VAL HA H 1 3.83 0.01 . 1 . . . . . . . . 4471 1 837 . 1 1 72 72 VAL HB H 1 1.95 0.01 . 1 . . . . . . . . 4471 1 838 . 1 1 72 72 VAL HG11 H 1 1.12 0.01 . 1 . . . . . . . . 4471 1 839 . 1 1 72 72 VAL HG12 H 1 1.12 0.01 . 1 . . . . . . . . 4471 1 840 . 1 1 72 72 VAL HG13 H 1 1.12 0.01 . 1 . . . . . . . . 4471 1 841 . 1 1 72 72 VAL HG21 H 1 0.99 0.01 . 1 . . . . . . . . 4471 1 842 . 1 1 72 72 VAL HG22 H 1 0.99 0.01 . 1 . . . . . . . . 4471 1 843 . 1 1 72 72 VAL HG23 H 1 0.99 0.01 . 1 . . . . . . . . 4471 1 844 . 1 1 72 72 VAL C C 13 176.4 0.1 . 1 . . . . . . . . 4471 1 845 . 1 1 72 72 VAL CA C 13 65.0 0.1 . 1 . . . . . . . . 4471 1 846 . 1 1 72 72 VAL CB C 13 33.1 0.1 . 1 . . . . . . . . 4471 1 847 . 1 1 72 72 VAL CG1 C 13 21.4 0.1 . 1 . . . . . . . . 4471 1 848 . 1 1 72 72 VAL CG2 C 13 22.9 0.1 . 1 . . . . . . . . 4471 1 849 . 1 1 72 72 VAL N N 15 118.7 0.1 . 1 . . . . . . . . 4471 1 850 . 1 1 73 73 VAL H H 1 8.26 0.01 . 1 . . . . . . . . 4471 1 851 . 1 1 73 73 VAL HA H 1 4.12 0.01 . 1 . . . . . . . . 4471 1 852 . 1 1 73 73 VAL HB H 1 1.94 0.01 . 1 . . . . . . . . 4471 1 853 . 1 1 73 73 VAL HG11 H 1 0.63 0.01 . 1 . . . . . . . . 4471 1 854 . 1 1 73 73 VAL HG12 H 1 0.63 0.01 . 1 . . . . . . . . 4471 1 855 . 1 1 73 73 VAL HG13 H 1 0.63 0.01 . 1 . . . . . . . . 4471 1 856 . 1 1 73 73 VAL HG21 H 1 0.77 0.01 . 1 . . . . . . . . 4471 1 857 . 1 1 73 73 VAL HG22 H 1 0.77 0.01 . 1 . . . . . . . . 4471 1 858 . 1 1 73 73 VAL HG23 H 1 0.77 0.01 . 1 . . . . . . . . 4471 1 859 . 1 1 73 73 VAL C C 13 173.2 0.1 . 1 . . . . . . . . 4471 1 860 . 1 1 73 73 VAL CA C 13 60.5 0.1 . 1 . . . . . . . . 4471 1 861 . 1 1 73 73 VAL CB C 13 31.2 0.1 . 1 . . . . . . . . 4471 1 862 . 1 1 73 73 VAL CG1 C 13 21.6 0.1 . 1 . . . . . . . . 4471 1 863 . 1 1 73 73 VAL CG2 C 13 20.9 0.1 . 1 . . . . . . . . 4471 1 864 . 1 1 73 73 VAL N N 15 122.0 0.1 . 1 . . . . . . . . 4471 1 865 . 1 1 74 74 LYS H H 1 8.10 0.01 . 1 . . . . . . . . 4471 1 866 . 1 1 74 74 LYS HA H 1 4.17 0.01 . 1 . . . . . . . . 4471 1 867 . 1 1 74 74 LYS HB2 H 1 1.65 0.01 . 1 . . . . . . . . 4471 1 868 . 1 1 74 74 LYS HB3 H 1 1.65 0.01 . 1 . . . . . . . . 4471 1 869 . 1 1 74 74 LYS HG2 H 1 1.34 0.01 . 1 . . . . . . . . 4471 1 870 . 1 1 74 74 LYS HG3 H 1 1.40 0.01 . 1 . . . . . . . . 4471 1 871 . 1 1 74 74 LYS HD2 H 1 1.67 0.01 . 1 . . . . . . . . 4471 1 872 . 1 1 74 74 LYS HD3 H 1 1.67 0.01 . 1 . . . . . . . . 4471 1 873 . 1 1 74 74 LYS HE2 H 1 2.97 0.01 . 1 . . . . . . . . 4471 1 874 . 1 1 74 74 LYS HE3 H 1 2.97 0.01 . 1 . . . . . . . . 4471 1 875 . 1 1 74 74 LYS C C 13 178.3 0.1 . 1 . . . . . . . . 4471 1 876 . 1 1 74 74 LYS CA C 13 58.0 0.1 . 1 . . . . . . . . 4471 1 877 . 1 1 74 74 LYS CB C 13 31.2 0.1 . 1 . . . . . . . . 4471 1 878 . 1 1 74 74 LYS CG C 13 24.7 0.1 . 1 . . . . . . . . 4471 1 879 . 1 1 74 74 LYS CD C 13 29.2 0.1 . 1 . . . . . . . . 4471 1 880 . 1 1 74 74 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4471 1 881 . 1 1 74 74 LYS N N 15 126.0 0.1 . 1 . . . . . . . . 4471 1 882 . 1 1 75 75 GLY H H 1 9.09 0.01 . 1 . . . . . . . . 4471 1 883 . 1 1 75 75 GLY HA2 H 1 3.66 0.01 . 1 . . . . . . . . 4471 1 884 . 1 1 75 75 GLY HA3 H 1 4.27 0.01 . 1 . . . . . . . . 4471 1 885 . 1 1 75 75 GLY C C 13 175.1 0.1 . 1 . . . . . . . . 4471 1 886 . 1 1 75 75 GLY CA C 13 45.0 0.1 . 1 . . . . . . . . 4471 1 887 . 1 1 75 75 GLY N N 15 113.2 0.1 . 1 . . . . . . . . 4471 1 888 . 1 1 76 76 THR H H 1 7.93 0.01 . 1 . . . . . . . . 4471 1 889 . 1 1 76 76 THR HA H 1 4.35 0.01 . 1 . . . . . . . . 4471 1 890 . 1 1 76 76 THR HB H 1 4.18 0.01 . 1 . . . . . . . . 4471 1 891 . 1 1 76 76 THR HG21 H 1 0.74 0.01 . 1 . . . . . . . . 4471 1 892 . 1 1 76 76 THR HG22 H 1 0.74 0.01 . 1 . . . . . . . . 4471 1 893 . 1 1 76 76 THR HG23 H 1 0.74 0.01 . 1 . . . . . . . . 4471 1 894 . 1 1 76 76 THR C C 13 173.3 0.1 . 1 . . . . . . . . 4471 1 895 . 1 1 76 76 THR CA C 13 61.2 0.1 . 1 . . . . . . . . 4471 1 896 . 1 1 76 76 THR CB C 13 68.3 0.1 . 1 . . . . . . . . 4471 1 897 . 1 1 76 76 THR CG2 C 13 18.9 0.1 . 1 . . . . . . . . 4471 1 898 . 1 1 76 76 THR N N 15 113.9 0.1 . 1 . . . . . . . . 4471 1 899 . 1 1 77 77 LYS H H 1 7.93 0.01 . 1 . . . . . . . . 4471 1 900 . 1 1 77 77 LYS HA H 1 4.50 0.01 . 1 . . . . . . . . 4471 1 901 . 1 1 77 77 LYS HB2 H 1 2.35 0.01 . 1 . . . . . . . . 4471 1 902 . 1 1 77 77 LYS HB3 H 1 2.13 0.01 . 1 . . . . . . . . 4471 1 903 . 1 1 77 77 LYS HG2 H 1 1.84 0.01 . 1 . . . . . . . . 4471 1 904 . 1 1 77 77 LYS HG3 H 1 1.84 0.01 . 1 . . . . . . . . 4471 1 905 . 1 1 77 77 LYS HD2 H 1 2.12 0.01 . 1 . . . . . . . . 4471 1 906 . 1 1 77 77 LYS HD3 H 1 2.12 0.01 . 1 . . . . . . . . 4471 1 907 . 1 1 77 77 LYS HE2 H 1 3.31 0.01 . 1 . . . . . . . . 4471 1 908 . 1 1 77 77 LYS HE3 H 1 3.31 0.01 . 1 . . . . . . . . 4471 1 909 . 1 1 77 77 LYS C C 13 176.1 0.1 . 1 . . . . . . . . 4471 1 910 . 1 1 77 77 LYS CA C 13 56.2 0.1 . 1 . . . . . . . . 4471 1 911 . 1 1 77 77 LYS CB C 13 33.4 0.1 . 1 . . . . . . . . 4471 1 912 . 1 1 77 77 LYS CG C 13 25.7 0.1 . 1 . . . . . . . . 4471 1 913 . 1 1 77 77 LYS CD C 13 29.7 0.1 . 1 . . . . . . . . 4471 1 914 . 1 1 77 77 LYS CE C 13 42.7 0.1 . 1 . . . . . . . . 4471 1 915 . 1 1 77 77 LYS N N 15 123.6 0.1 . 1 . . . . . . . . 4471 1 916 . 1 1 78 78 MET H H 1 7.78 0.01 . 1 . . . . . . . . 4471 1 917 . 1 1 78 78 MET HA H 1 3.14 0.01 . 1 . . . . . . . . 4471 1 918 . 1 1 78 78 MET HB2 H 1 -2.51 0.01 . 1 . . . . . . . . 4471 1 919 . 1 1 78 78 MET HB3 H 1 -0.06 0.01 . 1 . . . . . . . . 4471 1 920 . 1 1 78 78 MET HG2 H 1 -1.94 0.01 . 1 . . . . . . . . 4471 1 921 . 1 1 78 78 MET HG3 H 1 -3.76 0.01 . 1 . . . . . . . . 4471 1 922 . 1 1 78 78 MET HE1 H 1 -3.36 0.01 . 1 . . . . . . . . 4471 1 923 . 1 1 78 78 MET HE2 H 1 -3.36 0.01 . 1 . . . . . . . . 4471 1 924 . 1 1 78 78 MET HE3 H 1 -3.36 0.01 . 1 . . . . . . . . 4471 1 925 . 1 1 78 78 MET C C 13 176.1 0.1 . 1 . . . . . . . . 4471 1 926 . 1 1 78 78 MET CA C 13 56.2 0.1 . 1 . . . . . . . . 4471 1 927 . 1 1 78 78 MET CB C 13 27.9 0.1 . 1 . . . . . . . . 4471 1 928 . 1 1 78 78 MET CG C 13 27.2 0.1 . 1 . . . . . . . . 4471 1 929 . 1 1 78 78 MET CE C 13 16.3 0.1 . 1 . . . . . . . . 4471 1 930 . 1 1 78 78 MET N N 15 124.0 0.1 . 1 . . . . . . . . 4471 1 931 . 1 1 79 79 ALA H H 1 8.14 0.01 . 1 . . . . . . . . 4471 1 932 . 1 1 79 79 ALA HA H 1 4.02 0.01 . 1 . . . . . . . . 4471 1 933 . 1 1 79 79 ALA HB1 H 1 1.37 0.01 . 1 . . . . . . . . 4471 1 934 . 1 1 79 79 ALA HB2 H 1 1.37 0.01 . 1 . . . . . . . . 4471 1 935 . 1 1 79 79 ALA HB3 H 1 1.37 0.01 . 1 . . . . . . . . 4471 1 936 . 1 1 79 79 ALA C C 13 174.1 0.1 . 1 . . . . . . . . 4471 1 937 . 1 1 79 79 ALA CA C 13 50.7 0.1 . 1 . . . . . . . . 4471 1 938 . 1 1 79 79 ALA CB C 13 17.1 0.1 . 1 . . . . . . . . 4471 1 939 . 1 1 79 79 ALA N N 15 134.5 0.1 . 1 . . . . . . . . 4471 1 940 . 1 1 80 80 PHE H H 1 6.14 0.01 . 1 . . . . . . . . 4471 1 941 . 1 1 80 80 PHE HA H 1 4.50 0.01 . 1 . . . . . . . . 4471 1 942 . 1 1 80 80 PHE HB2 H 1 2.11 0.01 . 1 . . . . . . . . 4471 1 943 . 1 1 80 80 PHE HB3 H 1 0.50 0.01 . 1 . . . . . . . . 4471 1 944 . 1 1 80 80 PHE HD1 H 1 6.73 0.01 . 1 . . . . . . . . 4471 1 945 . 1 1 80 80 PHE HD2 H 1 6.73 0.01 . 1 . . . . . . . . 4471 1 946 . 1 1 80 80 PHE HE1 H 1 7.37 0.01 . 1 . . . . . . . . 4471 1 947 . 1 1 80 80 PHE HE2 H 1 7.37 0.01 . 1 . . . . . . . . 4471 1 948 . 1 1 80 80 PHE HZ H 1 7.24 0.01 . 1 . . . . . . . . 4471 1 949 . 1 1 80 80 PHE C C 13 174.5 0.1 . 1 . . . . . . . . 4471 1 950 . 1 1 80 80 PHE CA C 13 56.2 0.1 . 1 . . . . . . . . 4471 1 951 . 1 1 80 80 PHE CB C 13 41.9 0.1 . 1 . . . . . . . . 4471 1 952 . 1 1 80 80 PHE CD1 C 13 131.1 0.1 . 9 . . . . . . . . 4471 1 953 . 1 1 80 80 PHE CD2 C 13 131.1 0.1 . 9 . . . . . . . . 4471 1 954 . 1 1 80 80 PHE CE1 C 13 131.3 0.1 . 9 . . . . . . . . 4471 1 955 . 1 1 80 80 PHE CE2 C 13 131.3 0.1 . 9 . . . . . . . . 4471 1 956 . 1 1 80 80 PHE CZ C 13 131.9 0.1 . 1 . . . . . . . . 4471 1 957 . 1 1 80 80 PHE N N 15 119.4 0.1 . 1 . . . . . . . . 4471 1 958 . 1 1 81 81 ALA H H 1 8.17 0.01 . 1 . . . . . . . . 4471 1 959 . 1 1 81 81 ALA HA H 1 3.60 0.01 . 1 . . . . . . . . 4471 1 960 . 1 1 81 81 ALA HB1 H 1 1.09 0.01 . 1 . . . . . . . . 4471 1 961 . 1 1 81 81 ALA HB2 H 1 1.09 0.01 . 1 . . . . . . . . 4471 1 962 . 1 1 81 81 ALA HB3 H 1 1.09 0.01 . 1 . . . . . . . . 4471 1 963 . 1 1 81 81 ALA C C 13 177.1 0.1 . 1 . . . . . . . . 4471 1 964 . 1 1 81 81 ALA CA C 13 54.5 0.1 . 1 . . . . . . . . 4471 1 965 . 1 1 81 81 ALA CB C 13 19.1 0.1 . 1 . . . . . . . . 4471 1 966 . 1 1 81 81 ALA N N 15 128.5 0.1 . 1 . . . . . . . . 4471 1 967 . 1 1 82 82 GLY H H 1 4.50 0.01 . 1 . . . . . . . . 4471 1 968 . 1 1 82 82 GLY HA2 H 1 2.86 0.01 . 1 . . . . . . . . 4471 1 969 . 1 1 82 82 GLY HA3 H 1 4.28 0.01 . 1 . . . . . . . . 4471 1 970 . 1 1 82 82 GLY C C 13 171.4 0.1 . 1 . . . . . . . . 4471 1 971 . 1 1 82 82 GLY CA C 13 42.7 0.1 . 1 . . . . . . . . 4471 1 972 . 1 1 82 82 GLY N N 15 100.1 0.1 . 1 . . . . . . . . 4471 1 973 . 1 1 83 83 LEU H H 1 8.26 0.01 . 1 . . . . . . . . 4471 1 974 . 1 1 83 83 LEU HA H 1 5.01 0.01 . 1 . . . . . . . . 4471 1 975 . 1 1 83 83 LEU HB2 H 1 1.65 0.01 . 1 . . . . . . . . 4471 1 976 . 1 1 83 83 LEU HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 977 . 1 1 83 83 LEU HG H 1 1.78 0.01 . 1 . . . . . . . . 4471 1 978 . 1 1 83 83 LEU HD11 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 979 . 1 1 83 83 LEU HD12 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 980 . 1 1 83 83 LEU HD13 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 981 . 1 1 83 83 LEU HD21 H 1 1.23 0.01 . 1 . . . . . . . . 4471 1 982 . 1 1 83 83 LEU HD22 H 1 1.23 0.01 . 1 . . . . . . . . 4471 1 983 . 1 1 83 83 LEU HD23 H 1 1.23 0.01 . 1 . . . . . . . . 4471 1 984 . 1 1 83 83 LEU C C 13 173.9 0.1 . 1 . . . . . . . . 4471 1 985 . 1 1 83 83 LEU CA C 13 50.6 0.1 . 1 . . . . . . . . 4471 1 986 . 1 1 83 83 LEU CB C 13 44.1 0.1 . 1 . . . . . . . . 4471 1 987 . 1 1 83 83 LEU CG C 13 26.8 0.1 . 9 . . . . . . . . 4471 1 988 . 1 1 83 83 LEU CD1 C 13 27.6 0.1 . 1 . . . . . . . . 4471 1 989 . 1 1 83 83 LEU CD2 C 13 24.8 0.1 . 1 . . . . . . . . 4471 1 990 . 1 1 83 83 LEU N N 15 119.9 0.1 . 1 . . . . . . . . 4471 1 991 . 1 1 84 84 PRO HA H 1 4.30 0.01 . 1 . . . . . . . . 4471 1 992 . 1 1 84 84 PRO HB2 H 1 1.95 0.01 . 1 . . . . . . . . 4471 1 993 . 1 1 84 84 PRO HB3 H 1 2.34 0.01 . 1 . . . . . . . . 4471 1 994 . 1 1 84 84 PRO HG2 H 1 1.96 0.01 . 1 . . . . . . . . 4471 1 995 . 1 1 84 84 PRO HG3 H 1 1.96 0.01 . 1 . . . . . . . . 4471 1 996 . 1 1 84 84 PRO HD2 H 1 3.94 0.01 . 1 . . . . . . . . 4471 1 997 . 1 1 84 84 PRO HD3 H 1 3.58 0.01 . 1 . . . . . . . . 4471 1 998 . 1 1 84 84 PRO C C 13 177.9 0.1 . 1 . . . . . . . . 4471 1 999 . 1 1 84 84 PRO CA C 13 64.3 0.1 . 1 . . . . . . . . 4471 1 1000 . 1 1 84 84 PRO CB C 13 32.7 0.1 . 1 . . . . . . . . 4471 1 1001 . 1 1 84 84 PRO CG C 13 26.9 0.1 . 1 . . . . . . . . 4471 1 1002 . 1 1 84 84 PRO CD C 13 51.2 0.1 . 1 . . . . . . . . 4471 1 1003 . 1 1 85 85 LYS H H 1 8.61 0.01 . 1 . . . . . . . . 4471 1 1004 . 1 1 85 85 LYS HA H 1 4.57 0.01 . 1 . . . . . . . . 4471 1 1005 . 1 1 85 85 LYS HB2 H 1 1.94 0.01 . 1 . . . . . . . . 4471 1 1006 . 1 1 85 85 LYS HB3 H 1 1.90 0.01 . 1 . . . . . . . . 4471 1 1007 . 1 1 85 85 LYS HG2 H 1 1.45 0.01 . 1 . . . . . . . . 4471 1 1008 . 1 1 85 85 LYS HG3 H 1 1.59 0.01 . 1 . . . . . . . . 4471 1 1009 . 1 1 85 85 LYS HD2 H 1 1.75 0.01 . 1 . . . . . . . . 4471 1 1010 . 1 1 85 85 LYS HD3 H 1 1.75 0.01 . 1 . . . . . . . . 4471 1 1011 . 1 1 85 85 LYS HE2 H 1 3.03 0.01 . 1 . . . . . . . . 4471 1 1012 . 1 1 85 85 LYS HE3 H 1 3.03 0.01 . 1 . . . . . . . . 4471 1 1013 . 1 1 85 85 LYS C C 13 177.6 0.1 . 1 . . . . . . . . 4471 1 1014 . 1 1 85 85 LYS CA C 13 56.0 0.1 . 1 . . . . . . . . 4471 1 1015 . 1 1 85 85 LYS CB C 13 32.2 0.1 . 1 . . . . . . . . 4471 1 1016 . 1 1 85 85 LYS CG C 13 24.9 0.1 . 1 . . . . . . . . 4471 1 1017 . 1 1 85 85 LYS CD C 13 28.9 0.1 . 1 . . . . . . . . 4471 1 1018 . 1 1 85 85 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4471 1 1019 . 1 1 85 85 LYS N N 15 119.1 0.1 . 1 . . . . . . . . 4471 1 1020 . 1 1 86 86 ILE H H 1 8.90 0.01 . 1 . . . . . . . . 4471 1 1021 . 1 1 86 86 ILE HA H 1 3.74 0.01 . 1 . . . . . . . . 4471 1 1022 . 1 1 86 86 ILE HB H 1 1.89 0.01 . 1 . . . . . . . . 4471 1 1023 . 1 1 86 86 ILE HG12 H 1 1.22 0.01 . 1 . . . . . . . . 4471 1 1024 . 1 1 86 86 ILE HG13 H 1 1.63 0.01 . 1 . . . . . . . . 4471 1 1025 . 1 1 86 86 ILE HG21 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1026 . 1 1 86 86 ILE HG22 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1027 . 1 1 86 86 ILE HG23 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1028 . 1 1 86 86 ILE HD11 H 1 0.90 0.01 . 1 . . . . . . . . 4471 1 1029 . 1 1 86 86 ILE HD12 H 1 0.90 0.01 . 1 . . . . . . . . 4471 1 1030 . 1 1 86 86 ILE HD13 H 1 0.90 0.01 . 1 . . . . . . . . 4471 1 1031 . 1 1 86 86 ILE C C 13 176.7 0.1 . 1 . . . . . . . . 4471 1 1032 . 1 1 86 86 ILE CA C 13 65.0 0.1 . 1 . . . . . . . . 4471 1 1033 . 1 1 86 86 ILE CB C 13 37.9 0.1 . 1 . . . . . . . . 4471 1 1034 . 1 1 86 86 ILE CG1 C 13 29.4 0.1 . 1 . . . . . . . . 4471 1 1035 . 1 1 86 86 ILE CG2 C 13 16.4 0.1 . 1 . . . . . . . . 4471 1 1036 . 1 1 86 86 ILE CD1 C 13 14.1 0.1 . 1 . . . . . . . . 4471 1 1037 . 1 1 86 86 ILE N N 15 128.3 0.1 . 1 . . . . . . . . 4471 1 1038 . 1 1 87 87 GLU H H 1 9.06 0.01 . 1 . . . . . . . . 4471 1 1039 . 1 1 87 87 GLU HA H 1 4.15 0.01 . 1 . . . . . . . . 4471 1 1040 . 1 1 87 87 GLU HB2 H 1 2.03 0.01 . 1 . . . . . . . . 4471 1 1041 . 1 1 87 87 GLU HB3 H 1 2.03 0.01 . 1 . . . . . . . . 4471 1 1042 . 1 1 87 87 GLU HG2 H 1 2.48 0.01 . 1 . . . . . . . . 4471 1 1043 . 1 1 87 87 GLU HG3 H 1 2.48 0.01 . 1 . . . . . . . . 4471 1 1044 . 1 1 87 87 GLU C C 13 178.2 0.1 . 1 . . . . . . . . 4471 1 1045 . 1 1 87 87 GLU CA C 13 60.0 0.1 . 1 . . . . . . . . 4471 1 1046 . 1 1 87 87 GLU CB C 13 28.7 0.1 . 1 . . . . . . . . 4471 1 1047 . 1 1 87 87 GLU CG C 13 36.4 0.1 . 1 . . . . . . . . 4471 1 1048 . 1 1 87 87 GLU N N 15 120.8 0.1 . 1 . . . . . . . . 4471 1 1049 . 1 1 88 88 ASP H H 1 6.73 0.01 . 1 . . . . . . . . 4471 1 1050 . 1 1 88 88 ASP HA H 1 4.53 0.01 . 1 . . . . . . . . 4471 1 1051 . 1 1 88 88 ASP HB2 H 1 3.03 0.01 . 1 . . . . . . . . 4471 1 1052 . 1 1 88 88 ASP HB3 H 1 2.72 0.01 . 1 . . . . . . . . 4471 1 1053 . 1 1 88 88 ASP C C 13 178.5 0.1 . 1 . . . . . . . . 4471 1 1054 . 1 1 88 88 ASP CA C 13 57.5 0.1 . 1 . . . . . . . . 4471 1 1055 . 1 1 88 88 ASP CB C 13 40.4 0.1 . 1 . . . . . . . . 4471 1 1056 . 1 1 88 88 ASP N N 15 116.7 0.1 . 1 . . . . . . . . 4471 1 1057 . 1 1 89 89 ARG H H 1 7.45 0.01 . 1 . . . . . . . . 4471 1 1058 . 1 1 89 89 ARG HA H 1 3.91 0.01 . 1 . . . . . . . . 4471 1 1059 . 1 1 89 89 ARG HB2 H 1 2.35 0.01 . 1 . . . . . . . . 4471 1 1060 . 1 1 89 89 ARG HB3 H 1 1.47 0.01 . 1 . . . . . . . . 4471 1 1061 . 1 1 89 89 ARG HG2 H 1 1.21 0.01 . 1 . . . . . . . . 4471 1 1062 . 1 1 89 89 ARG HG3 H 1 2.06 0.01 . 1 . . . . . . . . 4471 1 1063 . 1 1 89 89 ARG HD2 H 1 3.25 0.01 . 1 . . . . . . . . 4471 1 1064 . 1 1 89 89 ARG HD3 H 1 3.53 0.01 . 1 . . . . . . . . 4471 1 1065 . 1 1 89 89 ARG HE H 1 7.38 0.01 . 1 . . . . . . . . 4471 1 1066 . 1 1 89 89 ARG HH11 H 1 6.73 0.01 . 1 . . . . . . . . 4471 1 1067 . 1 1 89 89 ARG HH12 H 1 6.73 0.01 . 1 . . . . . . . . 4471 1 1068 . 1 1 89 89 ARG C C 13 177.5 0.1 . 1 . . . . . . . . 4471 1 1069 . 1 1 89 89 ARG CA C 13 61.2 0.1 . 1 . . . . . . . . 4471 1 1070 . 1 1 89 89 ARG CB C 13 31.7 0.1 . 1 . . . . . . . . 4471 1 1071 . 1 1 89 89 ARG CG C 13 30.4 0.1 . 1 . . . . . . . . 4471 1 1072 . 1 1 89 89 ARG CD C 13 44.0 0.1 . 1 . . . . . . . . 4471 1 1073 . 1 1 89 89 ARG N N 15 117.4 0.1 . 1 . . . . . . . . 4471 1 1074 . 1 1 89 89 ARG NE N 15 81.6 0.1 . 1 . . . . . . . . 4471 1 1075 . 1 1 89 89 ARG NH1 N 15 71.6 0.1 . 1 . . . . . . . . 4471 1 1076 . 1 1 90 90 ALA H H 1 8.89 0.01 . 1 . . . . . . . . 4471 1 1077 . 1 1 90 90 ALA HA H 1 3.99 0.01 . 1 . . . . . . . . 4471 1 1078 . 1 1 90 90 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1079 . 1 1 90 90 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1080 . 1 1 90 90 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1081 . 1 1 90 90 ALA C C 13 181.2 0.1 . 1 . . . . . . . . 4471 1 1082 . 1 1 90 90 ALA CA C 13 55.2 0.1 . 1 . . . . . . . . 4471 1 1083 . 1 1 90 90 ALA CB C 13 18.4 0.1 . 1 . . . . . . . . 4471 1 1084 . 1 1 90 90 ALA N N 15 119.9 0.1 . 1 . . . . . . . . 4471 1 1085 . 1 1 91 91 ASN H H 1 8.70 0.01 . 1 . . . . . . . . 4471 1 1086 . 1 1 91 91 ASN HA H 1 4.39 0.01 . 1 . . . . . . . . 4471 1 1087 . 1 1 91 91 ASN HB2 H 1 2.90 0.01 . 1 . . . . . . . . 4471 1 1088 . 1 1 91 91 ASN HB3 H 1 2.80 0.01 . 1 . . . . . . . . 4471 1 1089 . 1 1 91 91 ASN HD21 H 1 7.41 0.01 . 1 . . . . . . . . 4471 1 1090 . 1 1 91 91 ASN HD22 H 1 8.16 0.01 . 1 . . . . . . . . 4471 1 1091 . 1 1 91 91 ASN C C 13 177.6 0.1 . 1 . . . . . . . . 4471 1 1092 . 1 1 91 91 ASN CA C 13 56.0 0.1 . 1 . . . . . . . . 4471 1 1093 . 1 1 91 91 ASN CB C 13 36.7 0.1 . 1 . . . . . . . . 4471 1 1094 . 1 1 91 91 ASN N N 15 118.1 0.1 . 1 . . . . . . . . 4471 1 1095 . 1 1 91 91 ASN ND2 N 15 114.8 0.1 . 1 . . . . . . . . 4471 1 1096 . 1 1 92 92 LEU H H 1 8.49 0.01 . 1 . . . . . . . . 4471 1 1097 . 1 1 92 92 LEU HA H 1 4.25 0.01 . 1 . . . . . . . . 4471 1 1098 . 1 1 92 92 LEU HB2 H 1 2.32 0.01 . 1 . . . . . . . . 4471 1 1099 . 1 1 92 92 LEU HB3 H 1 2.32 0.01 . 1 . . . . . . . . 4471 1 1100 . 1 1 92 92 LEU HG H 1 1.91 0.01 . 1 . . . . . . . . 4471 1 1101 . 1 1 92 92 LEU HD11 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1102 . 1 1 92 92 LEU HD12 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1103 . 1 1 92 92 LEU HD13 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1104 . 1 1 92 92 LEU HD21 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1105 . 1 1 92 92 LEU HD22 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1106 . 1 1 92 92 LEU HD23 H 1 1.48 0.01 . 1 . . . . . . . . 4471 1 1107 . 1 1 92 92 LEU C C 13 178.3 0.1 . 1 . . . . . . . . 4471 1 1108 . 1 1 92 92 LEU CA C 13 58.5 0.1 . 1 . . . . . . . . 4471 1 1109 . 1 1 92 92 LEU CB C 13 41.4 0.1 . 1 . . . . . . . . 4471 1 1110 . 1 1 92 92 LEU CG C 13 27.9 0.1 . 1 . . . . . . . . 4471 1 1111 . 1 1 92 92 LEU CD1 C 13 27.9 0.1 . 2 . . . . . . . . 4471 1 1112 . 1 1 92 92 LEU CD2 C 13 24.4 0.1 . 2 . . . . . . . . 4471 1 1113 . 1 1 92 92 LEU N N 15 122.6 0.1 . 1 . . . . . . . . 4471 1 1114 . 1 1 93 93 ILE H H 1 8.68 0.01 . 1 . . . . . . . . 4471 1 1115 . 1 1 93 93 ILE HA H 1 3.56 0.01 . 1 . . . . . . . . 4471 1 1116 . 1 1 93 93 ILE HB H 1 1.98 0.01 . 1 . . . . . . . . 4471 1 1117 . 1 1 93 93 ILE HG12 H 1 1.01 0.01 . 1 . . . . . . . . 4471 1 1118 . 1 1 93 93 ILE HG13 H 1 1.96 0.01 . 1 . . . . . . . . 4471 1 1119 . 1 1 93 93 ILE HG21 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1120 . 1 1 93 93 ILE HG22 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1121 . 1 1 93 93 ILE HG23 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1122 . 1 1 93 93 ILE HD11 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1123 . 1 1 93 93 ILE HD12 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1124 . 1 1 93 93 ILE HD13 H 1 1.00 0.01 . 1 . . . . . . . . 4471 1 1125 . 1 1 93 93 ILE C C 13 176.8 0.1 . 1 . . . . . . . . 4471 1 1126 . 1 1 93 93 ILE CA C 13 66.8 0.1 . 1 . . . . . . . . 4471 1 1127 . 1 1 93 93 ILE CB C 13 37.9 0.1 . 1 . . . . . . . . 4471 1 1128 . 1 1 93 93 ILE CG1 C 13 30.9 0.1 . 1 . . . . . . . . 4471 1 1129 . 1 1 93 93 ILE CG2 C 13 17.1 0.1 . 1 . . . . . . . . 4471 1 1130 . 1 1 93 93 ILE CD1 C 13 14.9 0.1 . 1 . . . . . . . . 4471 1 1131 . 1 1 93 93 ILE N N 15 120.7 0.1 . 1 . . . . . . . . 4471 1 1132 . 1 1 94 94 ALA H H 1 7.89 0.01 . 1 . . . . . . . . 4471 1 1133 . 1 1 94 94 ALA HA H 1 4.18 0.01 . 1 . . . . . . . . 4471 1 1134 . 1 1 94 94 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 1135 . 1 1 94 94 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 1136 . 1 1 94 94 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4471 1 1137 . 1 1 94 94 ALA C C 13 180.4 0.1 . 1 . . . . . . . . 4471 1 1138 . 1 1 94 94 ALA CA C 13 55.0 0.1 . 1 . . . . . . . . 4471 1 1139 . 1 1 94 94 ALA CB C 13 17.9 0.1 . 1 . . . . . . . . 4471 1 1140 . 1 1 94 94 ALA N N 15 121.1 0.1 . 1 . . . . . . . . 4471 1 1141 . 1 1 95 95 TYR H H 1 8.15 0.01 . 1 . . . . . . . . 4471 1 1142 . 1 1 95 95 TYR HA H 1 4.32 0.01 . 1 . . . . . . . . 4471 1 1143 . 1 1 95 95 TYR HB2 H 1 3.72 0.01 . 1 . . . . . . . . 4471 1 1144 . 1 1 95 95 TYR HB3 H 1 3.30 0.01 . 1 . . . . . . . . 4471 1 1145 . 1 1 95 95 TYR HD1 H 1 6.88 0.01 . 1 . . . . . . . . 4471 1 1146 . 1 1 95 95 TYR HD2 H 1 6.88 0.01 . 1 . . . . . . . . 4471 1 1147 . 1 1 95 95 TYR HE1 H 1 6.27 0.01 . 1 . . . . . . . . 4471 1 1148 . 1 1 95 95 TYR HE2 H 1 6.27 0.01 . 1 . . . . . . . . 4471 1 1149 . 1 1 95 95 TYR C C 13 178.5 0.1 . 1 . . . . . . . . 4471 1 1150 . 1 1 95 95 TYR CA C 13 61.1 0.1 . 1 . . . . . . . . 4471 1 1151 . 1 1 95 95 TYR CB C 13 37.7 0.1 . 1 . . . . . . . . 4471 1 1152 . 1 1 95 95 TYR CD1 C 13 132.7 0.1 . 1 . . . . . . . . 4471 1 1153 . 1 1 95 95 TYR CD2 C 13 132.7 0.1 . 1 . . . . . . . . 4471 1 1154 . 1 1 95 95 TYR CE1 C 13 114.9 0.1 . 1 . . . . . . . . 4471 1 1155 . 1 1 95 95 TYR CE2 C 13 114.9 0.1 . 1 . . . . . . . . 4471 1 1156 . 1 1 95 95 TYR N N 15 118.9 0.1 . 1 . . . . . . . . 4471 1 1157 . 1 1 96 96 LEU H H 1 8.90 0.01 . 1 . . . . . . . . 4471 1 1158 . 1 1 96 96 LEU HA H 1 3.55 0.01 . 1 . . . . . . . . 4471 1 1159 . 1 1 96 96 LEU HB2 H 1 1.97 0.01 . 1 . . . . . . . . 4471 1 1160 . 1 1 96 96 LEU HB3 H 1 1.97 0.01 . 1 . . . . . . . . 4471 1 1161 . 1 1 96 96 LEU HG H 1 1.24 0.01 . 1 . . . . . . . . 4471 1 1162 . 1 1 96 96 LEU HD11 H 1 0.97 0.01 . 1 . . . . . . . . 4471 1 1163 . 1 1 96 96 LEU HD12 H 1 0.97 0.01 . 1 . . . . . . . . 4471 1 1164 . 1 1 96 96 LEU HD13 H 1 0.97 0.01 . 1 . . . . . . . . 4471 1 1165 . 1 1 96 96 LEU HD21 H 1 0.56 0.01 . 1 . . . . . . . . 4471 1 1166 . 1 1 96 96 LEU HD22 H 1 0.56 0.01 . 1 . . . . . . . . 4471 1 1167 . 1 1 96 96 LEU HD23 H 1 0.56 0.01 . 1 . . . . . . . . 4471 1 1168 . 1 1 96 96 LEU C C 13 180.1 0.1 . 1 . . . . . . . . 4471 1 1169 . 1 1 96 96 LEU CA C 13 57.7 0.1 . 1 . . . . . . . . 4471 1 1170 . 1 1 96 96 LEU CB C 13 41.4 0.1 . 1 . . . . . . . . 4471 1 1171 . 1 1 96 96 LEU CG C 13 21.6 0.1 . 1 . . . . . . . . 4471 1 1172 . 1 1 96 96 LEU CD1 C 13 25.2 0.1 . 1 . . . . . . . . 4471 1 1173 . 1 1 96 96 LEU CD2 C 13 22.1 0.1 . 1 . . . . . . . . 4471 1 1174 . 1 1 96 96 LEU N N 15 119.7 0.1 . 1 . . . . . . . . 4471 1 1175 . 1 1 97 97 GLU H H 1 8.60 0.01 . 1 . . . . . . . . 4471 1 1176 . 1 1 97 97 GLU HA H 1 3.91 0.01 . 1 . . . . . . . . 4471 1 1177 . 1 1 97 97 GLU HB2 H 1 2.34 0.01 . 1 . . . . . . . . 4471 1 1178 . 1 1 97 97 GLU HB3 H 1 2.10 0.01 . 1 . . . . . . . . 4471 1 1179 . 1 1 97 97 GLU HG2 H 1 2.55 0.01 . 1 . . . . . . . . 4471 1 1180 . 1 1 97 97 GLU HG3 H 1 2.81 0.01 . 1 . . . . . . . . 4471 1 1181 . 1 1 97 97 GLU C C 13 177.3 0.1 . 1 . . . . . . . . 4471 1 1182 . 1 1 97 97 GLU CA C 13 59.7 0.1 . 1 . . . . . . . . 4471 1 1183 . 1 1 97 97 GLU CB C 13 29.2 0.1 . 1 . . . . . . . . 4471 1 1184 . 1 1 97 97 GLU CG C 13 36.4 0.1 . 1 . . . . . . . . 4471 1 1185 . 1 1 97 97 GLU N N 15 120.0 0.1 . 1 . . . . . . . . 4471 1 1186 . 1 1 98 98 GLY H H 1 7.32 0.01 . 1 . . . . . . . . 4471 1 1187 . 1 1 98 98 GLY HA2 H 1 4.23 0.01 . 1 . . . . . . . . 4471 1 1188 . 1 1 98 98 GLY HA3 H 1 3.83 0.01 . 1 . . . . . . . . 4471 1 1189 . 1 1 98 98 GLY C C 13 173.7 0.1 . 1 . . . . . . . . 4471 1 1190 . 1 1 98 98 GLY CA C 13 45.0 0.1 . 1 . . . . . . . . 4471 1 1191 . 1 1 98 98 GLY N N 15 103.4 0.1 . 1 . . . . . . . . 4471 1 1192 . 1 1 99 99 GLN H H 1 7.38 0.01 . 1 . . . . . . . . 4471 1 1193 . 1 1 99 99 GLN HA H 1 4.33 0.01 . 1 . . . . . . . . 4471 1 1194 . 1 1 99 99 GLN HB2 H 1 1.88 0.01 . 1 . . . . . . . . 4471 1 1195 . 1 1 99 99 GLN HB3 H 1 1.84 0.01 . 1 . . . . . . . . 4471 1 1196 . 1 1 99 99 GLN HG2 H 1 1.97 0.01 . 1 . . . . . . . . 4471 1 1197 . 1 1 99 99 GLN HG3 H 1 1.46 0.01 . 1 . . . . . . . . 4471 1 1198 . 1 1 99 99 GLN HE21 H 1 6.46 0.01 . 1 . . . . . . . . 4471 1 1199 . 1 1 99 99 GLN HE22 H 1 6.66 0.01 . 1 . . . . . . . . 4471 1 1200 . 1 1 99 99 GLN C C 13 173.6 0.1 . 1 . . . . . . . . 4471 1 1201 . 1 1 99 99 GLN CA C 13 53.2 0.1 . 1 . . . . . . . . 4471 1 1202 . 1 1 99 99 GLN CB C 13 27.2 0.1 . 1 . . . . . . . . 4471 1 1203 . 1 1 99 99 GLN CG C 13 31.7 0.1 . 1 . . . . . . . . 4471 1 1204 . 1 1 99 99 GLN CD C 13 178.6 0.1 . 1 . . . . . . . . 4471 1 1205 . 1 1 99 99 GLN N N 15 120.7 0.1 . 1 . . . . . . . . 4471 1 1206 . 1 1 99 99 GLN NE2 N 15 114.0 0.1 . 1 . . . . . . . . 4471 1 1207 . 1 1 100 100 GLN H H 1 7.90 0.01 . 1 . . . . . . . . 4471 1 1208 . 1 1 100 100 GLN HA H 1 4.07 0.01 . 1 . . . . . . . . 4471 1 1209 . 1 1 100 100 GLN HB2 H 1 1.88 0.01 . 1 . . . . . . . . 4471 1 1210 . 1 1 100 100 GLN HB3 H 1 2.09 0.01 . 1 . . . . . . . . 4471 1 1211 . 1 1 100 100 GLN HG2 H 1 2.26 0.01 . 1 . . . . . . . . 4471 1 1212 . 1 1 100 100 GLN HG3 H 1 2.26 0.01 . 1 . . . . . . . . 4471 1 1213 . 1 1 100 100 GLN HE21 H 1 6.82 0.01 . 1 . . . . . . . . 4471 1 1214 . 1 1 100 100 GLN HE22 H 1 7.42 0.01 . 1 . . . . . . . . 4471 1 1215 . 1 1 100 100 GLN C C 13 180.5 0.1 . 1 . . . . . . . . 4471 1 1216 . 1 1 100 100 GLN CA C 13 57.7 0.1 . 1 . . . . . . . . 4471 1 1217 . 1 1 100 100 GLN CB C 13 30.5 0.1 . 1 . . . . . . . . 4471 1 1218 . 1 1 100 100 GLN CG C 13 33.7 0.1 . 1 . . . . . . . . 4471 1 1219 . 1 1 100 100 GLN CD C 13 180.8 0.1 . 1 . . . . . . . . 4471 1 1220 . 1 1 100 100 GLN N N 15 125.7 0.1 . 1 . . . . . . . . 4471 1 1221 . 1 1 100 100 GLN NE2 N 15 112.1 0.1 . 1 . . . . . . . . 4471 1 stop_ save_ ################################### # 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_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 4471 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set_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 ; The ambiguity code for geminal methylene and methyl protons has been set to 1 for stereospecific assignments and to 2 for non-stereospecific assignments. The ambiguity code 9 denotes tentative assignments. ; _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 $sample_1 . 4471 2 . . 2 $sample_2 . 4471 2 . . 3 $sample_3 . 4471 2 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 . 2 2 1 1 HEM CHA C 13 97.0 0.1 . 1 . . . . . . . . 4471 2 2 . 2 2 1 1 HEM HHA H 1 9.53 0.01 . 1 . . . . . . . . 4471 2 3 . 2 2 1 1 HEM CHB C 13 99.4 0.1 . 1 . . . . . . . . 4471 2 4 . 2 2 1 1 HEM HHB H 1 9.04 0.01 . 1 . . . . . . . . 4471 2 5 . 2 2 1 1 HEM CHC C 13 98.9 0.1 . 1 . . . . . . . . 4471 2 6 . 2 2 1 1 HEM HHC H 1 8.96 0.01 . 1 . . . . . . . . 4471 2 7 . 2 2 1 1 HEM CHD C 13 100.2 0.1 . 1 . . . . . . . . 4471 2 8 . 2 2 1 1 HEM HHD H 1 9.73 0.01 . 1 . . . . . . . . 4471 2 9 . 2 2 1 1 HEM CAA C 13 24.6 0.1 . 1 . . . . . . . . 4471 2 10 . 2 2 1 1 HEM HAA1 H 1 4.32 0.01 . 1 . . . . . . . . 4471 2 11 . 2 2 1 1 HEM HAA2 H 1 3.97 0.01 . 1 . . . . . . . . 4471 2 12 . 2 2 1 1 HEM CBA C 13 24.7 0.1 . 1 . . . . . . . . 4471 2 13 . 2 2 1 1 HEM HBA1 H 1 2.83 0.01 . 1 . . . . . . . . 4471 2 14 . 2 2 1 1 HEM HBA2 H 1 2.67 0.01 . 1 . . . . . . . . 4471 2 15 . 2 2 1 1 HEM CAB C 13 34.9 0.1 . 1 . . . . . . . . 4471 2 16 . 2 2 1 1 HEM HAB H 1 4.77 0.01 . 1 . . . . . . . . 4471 2 17 . 2 2 1 1 HEM CAC C 13 38.6 0.1 . 1 . . . . . . . . 4471 2 18 . 2 2 1 1 HEM HAC H 1 6.40 0.01 . 1 . . . . . . . . 4471 2 19 . 2 2 1 1 HEM CAD C 13 25.5 0.1 . 1 . . . . . . . . 4471 2 20 . 2 2 1 1 HEM HAD1 H 1 4.48 0.01 . 1 . . . . . . . . 4471 2 21 . 2 2 1 1 HEM HAD2 H 1 4.26 0.01 . 1 . . . . . . . . 4471 2 22 . 2 2 1 1 HEM CBD C 13 25.8 0.1 . 1 . . . . . . . . 4471 2 23 . 2 2 1 1 HEM HBD1 H 1 3.26 0.01 . 2 . . . . . . . . 4471 2 24 . 2 2 1 1 HEM HBD2 H 1 2.61 0.01 . 2 . . . . . . . . 4471 2 25 . 2 2 1 1 HEM CMA C 13 12.4 0.1 . 1 . . . . . . . . 4471 2 26 . 2 2 1 1 HEM CMB C 13 16.1 0.1 . 1 . . . . . . . . 4471 2 27 . 2 2 1 1 HEM CBB C 13 24.9 0.1 . 1 . . . . . . . . 4471 2 28 . 2 2 1 1 HEM CMC C 13 15.0 0.1 . 1 . . . . . . . . 4471 2 29 . 2 2 1 1 HEM CBC C 13 23.0 0.1 . 1 . . . . . . . . 4471 2 30 . 2 2 1 1 HEM CMD C 13 14.6 0.1 . 1 . . . . . . . . 4471 2 31 . 2 2 1 1 HEM HMA H 1 2.10 0.01 . 1 . . . . . . . . 4471 2 32 . 2 2 1 1 HEM HMB H 1 3.41 0.01 . 1 . . . . . . . . 4471 2 33 . 2 2 1 1 HEM HBB H 1 1.63 0.01 . 1 . . . . . . . . 4471 2 34 . 2 2 1 1 HEM HMC H 1 3.85 0.01 . 1 . . . . . . . . 4471 2 35 . 2 2 1 1 HEM HBC H 1 2.53 0.01 . 1 . . . . . . . . 4471 2 36 . 2 2 1 1 HEM HMD H 1 3.57 0.01 . 1 . . . . . . . . 4471 2 stop_ save_