################################### # 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 5625 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 2D-1H-NOESY . . . 5625 1 2 2D-1H-TOCSY . . . 5625 1 3 2D-1H-COSY . . . 5625 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 ALA HA H 1 3.55 0.01 . 1 . . . . . . . . 5625 1 2 . 1 1 1 1 ALA HB1 H 1 0.65 0.01 . 1 . . . . . . . . 5625 1 3 . 1 1 1 1 ALA HB2 H 1 0.65 0.01 . 1 . . . . . . . . 5625 1 4 . 1 1 1 1 ALA HB3 H 1 0.65 0.01 . 1 . . . . . . . . 5625 1 5 . 1 1 2 2 PRO HA H 1 3.31 0.01 . 1 . . . . . . . . 5625 1 6 . 1 1 2 2 PRO HB2 H 1 -0.45 0.01 . 2 . . . . . . . . 5625 1 7 . 1 1 2 2 PRO HB3 H 1 0.72 0.01 . 2 . . . . . . . . 5625 1 8 . 1 1 2 2 PRO HG2 H 1 -0.42 0.01 . 2 . . . . . . . . 5625 1 9 . 1 1 2 2 PRO HG3 H 1 0.44 0.01 . 2 . . . . . . . . 5625 1 10 . 1 1 2 2 PRO HD2 H 1 2.57 0.01 . 2 . . . . . . . . 5625 1 11 . 1 1 2 2 PRO HD3 H 1 1.58 0.01 . 2 . . . . . . . . 5625 1 12 . 1 1 3 3 LYS H H 1 6.59 0.01 . 1 . . . . . . . . 5625 1 13 . 1 1 3 3 LYS HA H 1 2.63 0.01 . 1 . . . . . . . . 5625 1 14 . 1 1 3 3 LYS HB2 H 1 0.72 0.01 . 2 . . . . . . . . 5625 1 15 . 1 1 3 3 LYS HG2 H 1 0.61 0.01 . 2 . . . . . . . . 5625 1 16 . 1 1 3 3 LYS HD2 H 1 1.08 0.01 . 2 . . . . . . . . 5625 1 17 . 1 1 3 3 LYS HE2 H 1 2.58 0.01 . 2 . . . . . . . . 5625 1 18 . 1 1 4 4 ALA H H 1 6.58 0.01 . 1 . . . . . . . . 5625 1 19 . 1 1 4 4 ALA HA H 1 -2.52 0.01 . 1 . . . . . . . . 5625 1 20 . 1 1 4 4 ALA HB1 H 1 0.22 0.01 . 1 . . . . . . . . 5625 1 21 . 1 1 4 4 ALA HB2 H 1 0.22 0.01 . 1 . . . . . . . . 5625 1 22 . 1 1 4 4 ALA HB3 H 1 0.22 0.01 . 1 . . . . . . . . 5625 1 23 . 1 1 5 5 PRO HA H 1 4.51 0.01 . 1 . . . . . . . . 5625 1 24 . 1 1 5 5 PRO HB2 H 1 2.39 0.01 . 2 . . . . . . . . 5625 1 25 . 1 1 5 5 PRO HB3 H 1 3.62 0.01 . 2 . . . . . . . . 5625 1 26 . 1 1 5 5 PRO HG2 H 1 3.78 0.01 . 2 . . . . . . . . 5625 1 27 . 1 1 5 5 PRO HG3 H 1 2.65 0.01 . 2 . . . . . . . . 5625 1 28 . 1 1 5 5 PRO HD2 H 1 -1.84 0.01 . 1 . . . . . . . . 5625 1 29 . 1 1 5 5 PRO HD3 H 1 -1.84 0.01 . 1 . . . . . . . . 5625 1 30 . 1 1 6 6 ALA H H 1 8.56 0.01 . 1 . . . . . . . . 5625 1 31 . 1 1 6 6 ALA HA H 1 4.97 0.01 . 1 . . . . . . . . 5625 1 32 . 1 1 6 6 ALA HB1 H 1 1.88 0.01 . 1 . . . . . . . . 5625 1 33 . 1 1 6 6 ALA HB2 H 1 1.88 0.01 . 1 . . . . . . . . 5625 1 34 . 1 1 6 6 ALA HB3 H 1 1.88 0.01 . 1 . . . . . . . . 5625 1 35 . 1 1 7 7 ASP H H 1 9.46 0.01 . 1 . . . . . . . . 5625 1 36 . 1 1 7 7 ASP HA H 1 6.28 0.01 . 1 . . . . . . . . 5625 1 37 . 1 1 7 7 ASP HB2 H 1 3.09 0.01 . 2 . . . . . . . . 5625 1 38 . 1 1 7 7 ASP HB3 H 1 3.39 0.01 . 2 . . . . . . . . 5625 1 39 . 1 1 8 8 GLY H H 1 9.03 0.01 . 1 . . . . . . . . 5625 1 40 . 1 1 8 8 GLY HA2 H 1 3.48 0.01 . 2 . . . . . . . . 5625 1 41 . 1 1 8 8 GLY HA3 H 1 4.25 0.01 . 2 . . . . . . . . 5625 1 42 . 1 1 9 9 LEU H H 1 7.47 0.01 . 1 . . . . . . . . 5625 1 43 . 1 1 9 9 LEU HA H 1 4.33 0.01 . 1 . . . . . . . . 5625 1 44 . 1 1 9 9 LEU HB2 H 1 2.40 0.01 . 2 . . . . . . . . 5625 1 45 . 1 1 9 9 LEU HB3 H 1 2.52 0.01 . 2 . . . . . . . . 5625 1 46 . 1 1 9 9 LEU HG H 1 2.19 0.01 . 1 . . . . . . . . 5625 1 47 . 1 1 9 9 LEU HD11 H 1 1.00 0.01 . 2 . . . . . . . . 5625 1 48 . 1 1 9 9 LEU HD12 H 1 1.00 0.01 . 2 . . . . . . . . 5625 1 49 . 1 1 9 9 LEU HD13 H 1 1.00 0.01 . 2 . . . . . . . . 5625 1 50 . 1 1 9 9 LEU HD21 H 1 1.62 0.01 . 2 . . . . . . . . 5625 1 51 . 1 1 9 9 LEU HD22 H 1 1.62 0.01 . 2 . . . . . . . . 5625 1 52 . 1 1 9 9 LEU HD23 H 1 1.62 0.01 . 2 . . . . . . . . 5625 1 53 . 1 1 10 10 LYS H H 1 8.64 0.01 . 1 . . . . . . . . 5625 1 54 . 1 1 10 10 LYS HA H 1 4.05 0.01 . 1 . . . . . . . . 5625 1 55 . 1 1 10 10 LYS HB2 H 1 1.43 0.01 . 2 . . . . . . . . 5625 1 56 . 1 1 10 10 LYS HB3 H 1 1.16 0.01 . 2 . . . . . . . . 5625 1 57 . 1 1 10 10 LYS HG2 H 1 1.03 0.01 . 1 . . . . . . . . 5625 1 58 . 1 1 10 10 LYS HG3 H 1 1.03 0.01 . 1 . . . . . . . . 5625 1 59 . 1 1 10 10 LYS HD2 H 1 1.54 0.01 . 1 . . . . . . . . 5625 1 60 . 1 1 10 10 LYS HD3 H 1 1.54 0.01 . 1 . . . . . . . . 5625 1 61 . 1 1 10 10 LYS HE2 H 1 2.88 0.01 . 2 . . . . . . . . 5625 1 62 . 1 1 10 10 LYS HE3 H 1 2.84 0.01 . 2 . . . . . . . . 5625 1 63 . 1 1 11 11 MET H H 1 8.51 0.01 . 1 . . . . . . . . 5625 1 64 . 1 1 11 11 MET HA H 1 3.58 0.01 . 1 . . . . . . . . 5625 1 65 . 1 1 11 11 MET HB2 H 1 0.62 0.01 . 2 . . . . . . . . 5625 1 66 . 1 1 11 11 MET HB3 H 1 0.99 0.01 . 2 . . . . . . . . 5625 1 67 . 1 1 11 11 MET HG2 H 1 0.82 0.01 . 1 . . . . . . . . 5625 1 68 . 1 1 11 11 MET HG3 H 1 0.82 0.01 . 1 . . . . . . . . 5625 1 69 . 1 1 11 11 MET HE1 H 1 -0.59 0.01 . 1 . . . . . . . . 5625 1 70 . 1 1 11 11 MET HE2 H 1 -0.59 0.01 . 1 . . . . . . . . 5625 1 71 . 1 1 11 11 MET HE3 H 1 -0.59 0.01 . 1 . . . . . . . . 5625 1 72 . 1 1 12 12 GLU H H 1 8.08 0.01 . 1 . . . . . . . . 5625 1 73 . 1 1 12 12 GLU HA H 1 4.80 0.01 . 1 . . . . . . . . 5625 1 74 . 1 1 12 12 GLU HB2 H 1 1.49 0.01 . 2 . . . . . . . . 5625 1 75 . 1 1 12 12 GLU HB3 H 1 1.50 0.01 . 2 . . . . . . . . 5625 1 76 . 1 1 12 12 GLU HG2 H 1 2.01 0.01 . 2 . . . . . . . . 5625 1 77 . 1 1 13 13 ALA H H 1 9.84 0.01 . 1 . . . . . . . . 5625 1 78 . 1 1 13 13 ALA HA H 1 4.25 0.01 . 1 . . . . . . . . 5625 1 79 . 1 1 13 13 ALA HB1 H 1 1.12 0.01 . 1 . . . . . . . . 5625 1 80 . 1 1 13 13 ALA HB2 H 1 1.12 0.01 . 1 . . . . . . . . 5625 1 81 . 1 1 13 13 ALA HB3 H 1 1.12 0.01 . 1 . . . . . . . . 5625 1 82 . 1 1 14 14 THR H H 1 10.12 0.01 . 1 . . . . . . . . 5625 1 83 . 1 1 14 14 THR HA H 1 5.03 0.01 . 1 . . . . . . . . 5625 1 84 . 1 1 14 14 THR HB H 1 4.81 0.01 . 1 . . . . . . . . 5625 1 85 . 1 1 14 14 THR HG21 H 1 1.61 0.01 . 1 . . . . . . . . 5625 1 86 . 1 1 14 14 THR HG22 H 1 1.61 0.01 . 1 . . . . . . . . 5625 1 87 . 1 1 14 14 THR HG23 H 1 1.61 0.01 . 1 . . . . . . . . 5625 1 88 . 1 1 14 14 THR HG1 H 1 7.34 0.01 . 1 . . . . . . . . 5625 1 89 . 1 1 15 15 LYS H H 1 8.42 0.01 . 1 . . . . . . . . 5625 1 90 . 1 1 15 15 LYS HA H 1 4.58 0.01 . 1 . . . . . . . . 5625 1 91 . 1 1 15 15 LYS HB2 H 1 2.08 0.01 . 1 . . . . . . . . 5625 1 92 . 1 1 15 15 LYS HB3 H 1 2.08 0.01 . 1 . . . . . . . . 5625 1 93 . 1 1 15 15 LYS HG2 H 1 2.32 0.01 . 2 . . . . . . . . 5625 1 94 . 1 1 15 15 LYS HG3 H 1 1.74 0.01 . 2 . . . . . . . . 5625 1 95 . 1 1 15 15 LYS HD2 H 1 1.83 0.01 . 1 . . . . . . . . 5625 1 96 . 1 1 15 15 LYS HD3 H 1 1.83 0.01 . 1 . . . . . . . . 5625 1 97 . 1 1 15 15 LYS HE2 H 1 3.15 0.01 . 1 . . . . . . . . 5625 1 98 . 1 1 15 15 LYS HE3 H 1 3.15 0.01 . 1 . . . . . . . . 5625 1 99 . 1 1 16 16 GLN H H 1 9.30 0.01 . 1 . . . . . . . . 5625 1 100 . 1 1 16 16 GLN HA H 1 5.89 0.01 . 1 . . . . . . . . 5625 1 101 . 1 1 16 16 GLN HB2 H 1 3.56 0.01 . 2 . . . . . . . . 5625 1 102 . 1 1 16 16 GLN HB3 H 1 3.36 0.01 . 2 . . . . . . . . 5625 1 103 . 1 1 16 16 GLN HG2 H 1 2.67 0.01 . 2 . . . . . . . . 5625 1 104 . 1 1 16 16 GLN HG3 H 1 5.50 0.01 . 2 . . . . . . . . 5625 1 105 . 1 1 17 17 PRO HA H 1 4.85 0.01 . 1 . . . . . . . . 5625 1 106 . 1 1 17 17 PRO HB2 H 1 2.21 0.01 . 2 . . . . . . . . 5625 1 107 . 1 1 17 17 PRO HB3 H 1 1.75 0.01 . 2 . . . . . . . . 5625 1 108 . 1 1 17 17 PRO HG2 H 1 2.08 0.01 . 1 . . . . . . . . 5625 1 109 . 1 1 17 17 PRO HG3 H 1 2.08 0.01 . 1 . . . . . . . . 5625 1 110 . 1 1 17 17 PRO HD2 H 1 4.13 0.01 . 2 . . . . . . . . 5625 1 111 . 1 1 17 17 PRO HD3 H 1 3.71 0.01 . 2 . . . . . . . . 5625 1 112 . 1 1 18 18 VAL H H 1 7.84 0.01 . 1 . . . . . . . . 5625 1 113 . 1 1 18 18 VAL HA H 1 4.17 0.01 . 1 . . . . . . . . 5625 1 114 . 1 1 18 18 VAL HB H 1 -0.88 0.01 . 1 . . . . . . . . 5625 1 115 . 1 1 18 18 VAL HG11 H 1 -1.31 0.01 . 2 . . . . . . . . 5625 1 116 . 1 1 18 18 VAL HG12 H 1 -1.31 0.01 . 2 . . . . . . . . 5625 1 117 . 1 1 18 18 VAL HG13 H 1 -1.31 0.01 . 2 . . . . . . . . 5625 1 118 . 1 1 18 18 VAL HG21 H 1 -2.07 0.01 . 2 . . . . . . . . 5625 1 119 . 1 1 18 18 VAL HG22 H 1 -2.07 0.01 . 2 . . . . . . . . 5625 1 120 . 1 1 18 18 VAL HG23 H 1 -2.07 0.01 . 2 . . . . . . . . 5625 1 121 . 1 1 19 19 VAL H H 1 7.60 0.01 . 1 . . . . . . . . 5625 1 122 . 1 1 19 19 VAL HA H 1 3.87 0.01 . 1 . . . . . . . . 5625 1 123 . 1 1 19 19 VAL HB H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 124 . 1 1 19 19 VAL HG11 H 1 0.66 0.01 . 2 . . . . . . . . 5625 1 125 . 1 1 19 19 VAL HG12 H 1 0.66 0.01 . 2 . . . . . . . . 5625 1 126 . 1 1 19 19 VAL HG13 H 1 0.66 0.01 . 2 . . . . . . . . 5625 1 127 . 1 1 19 19 VAL HG21 H 1 0.41 0.01 . 2 . . . . . . . . 5625 1 128 . 1 1 19 19 VAL HG22 H 1 0.41 0.01 . 2 . . . . . . . . 5625 1 129 . 1 1 19 19 VAL HG23 H 1 0.41 0.01 . 2 . . . . . . . . 5625 1 130 . 1 1 20 20 PHE H H 1 8.97 0.01 . 1 . . . . . . . . 5625 1 131 . 1 1 20 20 PHE HA H 1 3.48 0.01 . 1 . . . . . . . . 5625 1 132 . 1 1 20 20 PHE HB2 H 1 1.55 0.01 . 2 . . . . . . . . 5625 1 133 . 1 1 20 20 PHE HB3 H 1 0.79 0.01 . 2 . . . . . . . . 5625 1 134 . 1 1 20 20 PHE HD1 H 1 6.00 0.01 . 3 . . . . . . . . 5625 1 135 . 1 1 20 20 PHE HD2 H 1 5.08 0.01 . 3 . . . . . . . . 5625 1 136 . 1 1 21 21 ASN H H 1 9.03 0.01 . 1 . . . . . . . . 5625 1 137 . 1 1 21 21 ASN HA H 1 6.15 0.01 . 1 . . . . . . . . 5625 1 138 . 1 1 21 21 ASN HB2 H 1 2.92 0.01 . 1 . . . . . . . . 5625 1 139 . 1 1 21 21 ASN HB3 H 1 2.92 0.01 . 1 . . . . . . . . 5625 1 140 . 1 1 21 21 ASN HD21 H 1 7.98 0.01 . 2 . . . . . . . . 5625 1 141 . 1 1 21 21 ASN HD22 H 1 5.93 0.01 . 2 . . . . . . . . 5625 1 142 . 1 1 22 22 HIS H H 1 11.89 0.01 . 1 . . . . . . . . 5625 1 143 . 1 1 22 22 HIS HA H 1 8.86 0.01 . 1 . . . . . . . . 5625 1 144 . 1 1 22 22 HIS HB2 H 1 10.68 0.01 . 2 . . . . . . . . 5625 1 145 . 1 1 22 22 HIS HB3 H 1 9.24 0.01 . 2 . . . . . . . . 5625 1 146 . 1 1 23 23 SER H H 1 11.94 0.01 . 1 . . . . . . . . 5625 1 147 . 1 1 23 23 SER HA H 1 5.52 0.01 . 1 . . . . . . . . 5625 1 148 . 1 1 23 23 SER HB2 H 1 4.97 0.01 . 2 . . . . . . . . 5625 1 149 . 1 1 23 23 SER HB3 H 1 4.52 0.01 . 2 . . . . . . . . 5625 1 150 . 1 1 24 24 THR H H 1 8.10 0.01 . 1 . . . . . . . . 5625 1 151 . 1 1 24 24 THR HA H 1 4.61 0.01 . 1 . . . . . . . . 5625 1 152 . 1 1 24 24 THR HB H 1 2.87 0.01 . 1 . . . . . . . . 5625 1 153 . 1 1 24 24 THR HG21 H 1 0.25 0.01 . 1 . . . . . . . . 5625 1 154 . 1 1 24 24 THR HG22 H 1 0.25 0.01 . 1 . . . . . . . . 5625 1 155 . 1 1 24 24 THR HG23 H 1 0.25 0.01 . 1 . . . . . . . . 5625 1 156 . 1 1 24 24 THR HG1 H 1 4.13 0.01 . 1 . . . . . . . . 5625 1 157 . 1 1 25 25 HIS H H 1 10.39 0.01 . 1 . . . . . . . . 5625 1 158 . 1 1 25 25 HIS HA H 1 7.44 0.01 . 1 . . . . . . . . 5625 1 159 . 1 1 25 25 HIS HB2 H 1 9.58 0.01 . 2 . . . . . . . . 5625 1 160 . 1 1 25 25 HIS HB3 H 1 10.57 0.01 . 2 . . . . . . . . 5625 1 161 . 1 1 26 26 LYS H H 1 8.76 0.01 . 1 . . . . . . . . 5625 1 162 . 1 1 26 26 LYS HA H 1 5.61 0.01 . 1 . . . . . . . . 5625 1 163 . 1 1 26 26 LYS HB2 H 1 2.75 0.01 . 2 . . . . . . . . 5625 1 164 . 1 1 26 26 LYS HG2 H 1 2.37 0.01 . 2 . . . . . . . . 5625 1 165 . 1 1 26 26 LYS HD2 H 1 2.28 0.01 . 2 . . . . . . . . 5625 1 166 . 1 1 26 26 LYS HE2 H 1 3.47 0.01 . 2 . . . . . . . . 5625 1 167 . 1 1 27 27 SER H H 1 9.09 0.01 . 1 . . . . . . . . 5625 1 168 . 1 1 27 27 SER HA H 1 4.76 0.01 . 1 . . . . . . . . 5625 1 169 . 1 1 27 27 SER HB2 H 1 4.42 0.01 . 2 . . . . . . . . 5625 1 170 . 1 1 27 27 SER HB3 H 1 4.28 0.01 . 2 . . . . . . . . 5625 1 171 . 1 1 28 28 VAL H H 1 8.69 0.01 . 1 . . . . . . . . 5625 1 172 . 1 1 28 28 VAL HA H 1 4.24 0.01 . 1 . . . . . . . . 5625 1 173 . 1 1 28 28 VAL HB H 1 2.70 0.01 . 1 . . . . . . . . 5625 1 174 . 1 1 28 28 VAL HG11 H 1 0.45 0.01 . 2 . . . . . . . . 5625 1 175 . 1 1 28 28 VAL HG12 H 1 0.45 0.01 . 2 . . . . . . . . 5625 1 176 . 1 1 28 28 VAL HG13 H 1 0.45 0.01 . 2 . . . . . . . . 5625 1 177 . 1 1 28 28 VAL HG21 H 1 0.61 0.01 . 2 . . . . . . . . 5625 1 178 . 1 1 28 28 VAL HG22 H 1 0.61 0.01 . 2 . . . . . . . . 5625 1 179 . 1 1 28 28 VAL HG23 H 1 0.61 0.01 . 2 . . . . . . . . 5625 1 180 . 1 1 29 29 LYS H H 1 8.57 0.01 . 1 . . . . . . . . 5625 1 181 . 1 1 29 29 LYS HA H 1 4.60 0.01 . 1 . . . . . . . . 5625 1 182 . 1 1 29 29 LYS HB2 H 1 1.94 0.01 . 2 . . . . . . . . 5625 1 183 . 1 1 29 29 LYS HB3 H 1 2.04 0.01 . 2 . . . . . . . . 5625 1 184 . 1 1 29 29 LYS HG2 H 1 1.76 0.01 . 2 . . . . . . . . 5625 1 185 . 1 1 29 29 LYS HG3 H 1 1.70 0.01 . 2 . . . . . . . . 5625 1 186 . 1 1 29 29 LYS HE2 H 1 3.24 0.01 . 1 . . . . . . . . 5625 1 187 . 1 1 29 29 LYS HE3 H 1 3.24 0.01 . 1 . . . . . . . . 5625 1 188 . 1 1 30 30 CYS H H 1 8.32 0.01 . 1 . . . . . . . . 5625 1 189 . 1 1 30 30 CYS HA H 1 4.79 0.01 . 1 . . . . . . . . 5625 1 190 . 1 1 30 30 CYS HB2 H 1 2.91 0.01 . 2 . . . . . . . . 5625 1 191 . 1 1 30 30 CYS HB3 H 1 2.27 0.01 . 2 . . . . . . . . 5625 1 192 . 1 1 31 31 GLY H H 1 9.17 0.01 . 1 . . . . . . . . 5625 1 193 . 1 1 31 31 GLY HA2 H 1 5.57 0.01 . 2 . . . . . . . . 5625 1 194 . 1 1 31 31 GLY HA3 H 1 4.59 0.01 . 2 . . . . . . . . 5625 1 195 . 1 1 32 32 ASP H H 1 8.16 0.01 . 1 . . . . . . . . 5625 1 196 . 1 1 32 32 ASP HA H 1 5.09 0.01 . 1 . . . . . . . . 5625 1 197 . 1 1 32 32 ASP HB2 H 1 1.92 0.01 . 2 . . . . . . . . 5625 1 198 . 1 1 32 32 ASP HB3 H 1 2.54 0.01 . 2 . . . . . . . . 5625 1 199 . 1 1 33 33 CYS H H 1 7.08 0.01 . 1 . . . . . . . . 5625 1 200 . 1 1 33 33 CYS HA H 1 3.09 0.01 . 1 . . . . . . . . 5625 1 201 . 1 1 33 33 CYS HB2 H 1 1.13 0.01 . 2 . . . . . . . . 5625 1 202 . 1 1 33 33 CYS HB3 H 1 -2.75 0.01 . 2 . . . . . . . . 5625 1 203 . 1 1 34 34 HIS H H 1 10.63 0.01 . 1 . . . . . . . . 5625 1 204 . 1 1 34 34 HIS HA H 1 7.14 0.01 . 1 . . . . . . . . 5625 1 205 . 1 1 34 34 HIS HB2 H 1 6.10 0.01 . 2 . . . . . . . . 5625 1 206 . 1 1 34 34 HIS HB3 H 1 13.97 0.01 . 2 . . . . . . . . 5625 1 207 . 1 1 35 35 HIS H H 1 11.72 0.01 . 1 . . . . . . . . 5625 1 208 . 1 1 35 35 HIS HA H 1 9.10 0.01 . 1 . . . . . . . . 5625 1 209 . 1 1 35 35 HIS HB2 H 1 11.37 0.01 . 2 . . . . . . . . 5625 1 210 . 1 1 35 35 HIS HB3 H 1 8.28 0.01 . 2 . . . . . . . . 5625 1 211 . 1 1 36 36 PRO HA H 1 6.46 0.01 . 1 . . . . . . . . 5625 1 212 . 1 1 36 36 PRO HB2 H 1 3.19 0.01 . 2 . . . . . . . . 5625 1 213 . 1 1 36 36 PRO HB3 H 1 3.45 0.01 . 2 . . . . . . . . 5625 1 214 . 1 1 36 36 PRO HG2 H 1 3.80 0.01 . 2 . . . . . . . . 5625 1 215 . 1 1 36 36 PRO HG3 H 1 3.45 0.01 . 2 . . . . . . . . 5625 1 216 . 1 1 36 36 PRO HD2 H 1 6.59 0.01 . 2 . . . . . . . . 5625 1 217 . 1 1 36 36 PRO HD3 H 1 6.30 0.01 . 2 . . . . . . . . 5625 1 218 . 1 1 37 37 VAL H H 1 10.28 0.01 . 1 . . . . . . . . 5625 1 219 . 1 1 37 37 VAL HA H 1 4.70 0.01 . 1 . . . . . . . . 5625 1 220 . 1 1 37 37 VAL HB H 1 2.47 0.01 . 1 . . . . . . . . 5625 1 221 . 1 1 37 37 VAL HG11 H 1 1.52 0.01 . 2 . . . . . . . . 5625 1 222 . 1 1 37 37 VAL HG12 H 1 1.52 0.01 . 2 . . . . . . . . 5625 1 223 . 1 1 37 37 VAL HG13 H 1 1.52 0.01 . 2 . . . . . . . . 5625 1 224 . 1 1 37 37 VAL HG21 H 1 0.03 0.01 . 2 . . . . . . . . 5625 1 225 . 1 1 37 37 VAL HG22 H 1 0.03 0.01 . 2 . . . . . . . . 5625 1 226 . 1 1 37 37 VAL HG23 H 1 0.03 0.01 . 2 . . . . . . . . 5625 1 227 . 1 1 38 38 ASN H H 1 9.74 0.01 . 1 . . . . . . . . 5625 1 228 . 1 1 38 38 ASN HA H 1 4.38 0.01 . 1 . . . . . . . . 5625 1 229 . 1 1 38 38 ASN HB2 H 1 2.80 0.01 . 2 . . . . . . . . 5625 1 230 . 1 1 38 38 ASN HB3 H 1 3.05 0.01 . 2 . . . . . . . . 5625 1 231 . 1 1 38 38 ASN HD21 H 1 7.49 0.01 . 2 . . . . . . . . 5625 1 232 . 1 1 38 38 ASN HD22 H 1 6.58 0.01 . 2 . . . . . . . . 5625 1 233 . 1 1 39 39 GLY H H 1 9.15 0.01 . 1 . . . . . . . . 5625 1 234 . 1 1 39 39 GLY HA2 H 1 4.11 0.01 . 2 . . . . . . . . 5625 1 235 . 1 1 39 39 GLY HA3 H 1 4.53 0.01 . 2 . . . . . . . . 5625 1 236 . 1 1 40 40 LYS H H 1 8.10 0.01 . 1 . . . . . . . . 5625 1 237 . 1 1 40 40 LYS HA H 1 5.36 0.01 . 1 . . . . . . . . 5625 1 238 . 1 1 40 40 LYS HB2 H 1 2.26 0.01 . 2 . . . . . . . . 5625 1 239 . 1 1 40 40 LYS HB3 H 1 2.14 0.01 . 2 . . . . . . . . 5625 1 240 . 1 1 40 40 LYS HG2 H 1 1.78 0.01 . 1 . . . . . . . . 5625 1 241 . 1 1 40 40 LYS HG3 H 1 1.78 0.01 . 1 . . . . . . . . 5625 1 242 . 1 1 40 40 LYS HD2 H 1 1.95 0.01 . 1 . . . . . . . . 5625 1 243 . 1 1 40 40 LYS HD3 H 1 1.95 0.01 . 1 . . . . . . . . 5625 1 244 . 1 1 40 40 LYS HE2 H 1 3.23 0.01 . 1 . . . . . . . . 5625 1 245 . 1 1 40 40 LYS HE3 H 1 3.23 0.01 . 1 . . . . . . . . 5625 1 246 . 1 1 41 41 GLU H H 1 9.67 0.01 . 1 . . . . . . . . 5625 1 247 . 1 1 41 41 GLU HA H 1 5.35 0.01 . 1 . . . . . . . . 5625 1 248 . 1 1 41 41 GLU HB2 H 1 2.67 0.01 . 2 . . . . . . . . 5625 1 249 . 1 1 41 41 GLU HB3 H 1 3.11 0.01 . 2 . . . . . . . . 5625 1 250 . 1 1 41 41 GLU HG2 H 1 3.67 0.01 . 2 . . . . . . . . 5625 1 251 . 1 1 41 41 GLU HG3 H 1 3.36 0.01 . 2 . . . . . . . . 5625 1 252 . 1 1 42 42 ASP H H 1 9.21 0.01 . 1 . . . . . . . . 5625 1 253 . 1 1 42 42 ASP HA H 1 5.55 0.01 . 1 . . . . . . . . 5625 1 254 . 1 1 42 42 ASP HB2 H 1 4.34 0.01 . 2 . . . . . . . . 5625 1 255 . 1 1 42 42 ASP HB3 H 1 3.29 0.01 . 2 . . . . . . . . 5625 1 256 . 1 1 43 43 TYR H H 1 9.44 0.01 . 1 . . . . . . . . 5625 1 257 . 1 1 43 43 TYR HA H 1 6.82 0.01 . 1 . . . . . . . . 5625 1 258 . 1 1 43 43 TYR HB2 H 1 2.48 0.01 . 2 . . . . . . . . 5625 1 259 . 1 1 43 43 TYR HB3 H 1 2.94 0.01 . 2 . . . . . . . . 5625 1 260 . 1 1 43 43 TYR HD1 H 1 5.54 0.01 . 1 . . . . . . . . 5625 1 261 . 1 1 43 43 TYR HE1 H 1 5.36 0.01 . 1 . . . . . . . . 5625 1 262 . 1 1 43 43 TYR HE2 H 1 5.36 0.01 . 1 . . . . . . . . 5625 1 263 . 1 1 43 43 TYR HD2 H 1 5.54 0.01 . 1 . . . . . . . . 5625 1 264 . 1 1 44 44 ARG H H 1 8.66 0.01 . 1 . . . . . . . . 5625 1 265 . 1 1 44 44 ARG HA H 1 4.59 0.01 . 1 . . . . . . . . 5625 1 266 . 1 1 44 44 ARG HB2 H 1 2.02 0.01 . 1 . . . . . . . . 5625 1 267 . 1 1 44 44 ARG HB3 H 1 2.02 0.01 . 1 . . . . . . . . 5625 1 268 . 1 1 44 44 ARG HG2 H 1 2.00 0.01 . 2 . . . . . . . . 5625 1 269 . 1 1 44 44 ARG HG3 H 1 2.01 0.01 . 2 . . . . . . . . 5625 1 270 . 1 1 44 44 ARG HD2 H 1 3.14 0.01 . 2 . . . . . . . . 5625 1 271 . 1 1 44 44 ARG HD3 H 1 3.44 0.01 . 2 . . . . . . . . 5625 1 272 . 1 1 44 44 ARG HE H 1 8.80 0.01 . 1 . . . . . . . . 5625 1 273 . 1 1 45 45 LYS H H 1 8.26 0.01 . 1 . . . . . . . . 5625 1 274 . 1 1 45 45 LYS HA H 1 3.50 0.01 . 1 . . . . . . . . 5625 1 275 . 1 1 45 45 LYS HB2 H 1 1.38 0.01 . 2 . . . . . . . . 5625 1 276 . 1 1 45 45 LYS HB3 H 1 1.66 0.01 . 2 . . . . . . . . 5625 1 277 . 1 1 45 45 LYS HG2 H 1 1.16 0.01 . 2 . . . . . . . . 5625 1 278 . 1 1 45 45 LYS HD2 H 1 1.62 0.01 . 1 . . . . . . . . 5625 1 279 . 1 1 45 45 LYS HD3 H 1 1.62 0.01 . 1 . . . . . . . . 5625 1 280 . 1 1 45 45 LYS HE2 H 1 2.97 0.01 . 2 . . . . . . . . 5625 1 281 . 1 1 45 45 LYS HE3 H 1 2.98 0.01 . 2 . . . . . . . . 5625 1 282 . 1 1 46 46 CYS H H 1 8.06 0.01 . 1 . . . . . . . . 5625 1 283 . 1 1 46 46 CYS HA H 1 1.27 0.01 . 1 . . . . . . . . 5625 1 284 . 1 1 46 46 CYS HB2 H 1 0.89 0.01 . 2 . . . . . . . . 5625 1 285 . 1 1 46 46 CYS HB3 H 1 0.04 0.01 . 2 . . . . . . . . 5625 1 286 . 1 1 47 47 GLY H H 1 8.49 0.01 . 1 . . . . . . . . 5625 1 287 . 1 1 47 47 GLY HA2 H 1 5.88 0.01 . 2 . . . . . . . . 5625 1 288 . 1 1 47 47 GLY HA3 H 1 3.86 0.01 . 2 . . . . . . . . 5625 1 289 . 1 1 48 48 THR H H 1 7.36 0.01 . 1 . . . . . . . . 5625 1 290 . 1 1 48 48 THR HA H 1 3.98 0.01 . 1 . . . . . . . . 5625 1 291 . 1 1 48 48 THR HB H 1 4.08 0.01 . 1 . . . . . . . . 5625 1 292 . 1 1 48 48 THR HG21 H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 293 . 1 1 48 48 THR HG22 H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 294 . 1 1 48 48 THR HG23 H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 295 . 1 1 48 48 THR HG1 H 1 6.87 0.01 . 1 . . . . . . . . 5625 1 296 . 1 1 49 49 ALA H H 1 8.60 0.01 . 1 . . . . . . . . 5625 1 297 . 1 1 49 49 ALA HA H 1 4.74 0.01 . 1 . . . . . . . . 5625 1 298 . 1 1 49 49 ALA HB1 H 1 1.55 0.01 . 1 . . . . . . . . 5625 1 299 . 1 1 49 49 ALA HB2 H 1 1.55 0.01 . 1 . . . . . . . . 5625 1 300 . 1 1 49 49 ALA HB3 H 1 1.55 0.01 . 1 . . . . . . . . 5625 1 301 . 1 1 50 50 GLY H H 1 9.19 0.01 . 1 . . . . . . . . 5625 1 302 . 1 1 50 50 GLY HA2 H 1 3.76 0.01 . 2 . . . . . . . . 5625 1 303 . 1 1 50 50 GLY HA3 H 1 4.32 0.01 . 2 . . . . . . . . 5625 1 304 . 1 1 51 51 CYS H H 1 9.26 0.01 . 1 . . . . . . . . 5625 1 305 . 1 1 51 51 CYS HA H 1 4.06 0.01 . 1 . . . . . . . . 5625 1 306 . 1 1 51 51 CYS HB2 H 1 4.34 0.01 . 2 . . . . . . . . 5625 1 307 . 1 1 51 51 CYS HB3 H 1 5.13 0.01 . 2 . . . . . . . . 5625 1 308 . 1 1 52 52 HIS H H 1 12.61 0.01 . 1 . . . . . . . . 5625 1 309 . 1 1 52 52 HIS HA H 1 10.85 0.01 . 1 . . . . . . . . 5625 1 310 . 1 1 52 52 HIS HB2 H 1 9.38 0.01 . 2 . . . . . . . . 5625 1 311 . 1 1 52 52 HIS HB3 H 1 16.11 0.01 . 2 . . . . . . . . 5625 1 312 . 1 1 52 52 HIS HD1 H 1 12.96 0.01 . 1 . . . . . . . . 5625 1 313 . 1 1 53 53 ASP H H 1 9.62 0.01 . 1 . . . . . . . . 5625 1 314 . 1 1 53 53 ASP HA H 1 5.76 0.01 . 1 . . . . . . . . 5625 1 315 . 1 1 53 53 ASP HB2 H 1 3.72 0.01 . 2 . . . . . . . . 5625 1 316 . 1 1 53 53 ASP HB3 H 1 3.36 0.01 . 2 . . . . . . . . 5625 1 317 . 1 1 54 54 SER H H 1 9.85 0.01 . 1 . . . . . . . . 5625 1 318 . 1 1 54 54 SER HA H 1 5.56 0.01 . 1 . . . . . . . . 5625 1 319 . 1 1 54 54 SER HB2 H 1 4.53 0.01 . 2 . . . . . . . . 5625 1 320 . 1 1 54 54 SER HB3 H 1 5.10 0.01 . 2 . . . . . . . . 5625 1 321 . 1 1 55 55 MET H H 1 9.73 0.01 . 1 . . . . . . . . 5625 1 322 . 1 1 55 55 MET HA H 1 5.68 0.01 . 1 . . . . . . . . 5625 1 323 . 1 1 55 55 MET HB2 H 1 2.41 0.01 . 2 . . . . . . . . 5625 1 324 . 1 1 55 55 MET HB3 H 1 2.82 0.01 . 2 . . . . . . . . 5625 1 325 . 1 1 55 55 MET HG2 H 1 3.38 0.01 . 2 . . . . . . . . 5625 1 326 . 1 1 55 55 MET HG3 H 1 2.89 0.01 . 2 . . . . . . . . 5625 1 327 . 1 1 55 55 MET HE1 H 1 2.18 0.01 . 1 . . . . . . . . 5625 1 328 . 1 1 55 55 MET HE2 H 1 2.18 0.01 . 1 . . . . . . . . 5625 1 329 . 1 1 55 55 MET HE3 H 1 2.18 0.01 . 1 . . . . . . . . 5625 1 330 . 1 1 56 56 ASP H H 1 7.70 0.01 . 1 . . . . . . . . 5625 1 331 . 1 1 56 56 ASP HA H 1 5.08 0.01 . 1 . . . . . . . . 5625 1 332 . 1 1 56 56 ASP HB2 H 1 3.06 0.01 . 2 . . . . . . . . 5625 1 333 . 1 1 56 56 ASP HB3 H 1 3.25 0.01 . 2 . . . . . . . . 5625 1 334 . 1 1 57 57 LYS H H 1 9.17 0.01 . 1 . . . . . . . . 5625 1 335 . 1 1 57 57 LYS HA H 1 4.87 0.01 . 1 . . . . . . . . 5625 1 336 . 1 1 57 57 LYS HB2 H 1 1.72 0.01 . 2 . . . . . . . . 5625 1 337 . 1 1 57 57 LYS HB3 H 1 1.81 0.01 . 2 . . . . . . . . 5625 1 338 . 1 1 57 57 LYS HG2 H 1 1.31 0.01 . 2 . . . . . . . . 5625 1 339 . 1 1 57 57 LYS HG3 H 1 1.30 0.01 . 2 . . . . . . . . 5625 1 340 . 1 1 57 57 LYS HD2 H 1 1.03 0.01 . 2 . . . . . . . . 5625 1 341 . 1 1 57 57 LYS HD3 H 1 1.05 0.01 . 2 . . . . . . . . 5625 1 342 . 1 1 57 57 LYS HE2 H 1 2.52 0.01 . 2 . . . . . . . . 5625 1 343 . 1 1 57 57 LYS HE3 H 1 2.48 0.01 . 2 . . . . . . . . 5625 1 344 . 1 1 58 58 LYS H H 1 8.69 0.01 . 1 . . . . . . . . 5625 1 345 . 1 1 58 58 LYS HA H 1 4.44 0.01 . 1 . . . . . . . . 5625 1 346 . 1 1 58 58 LYS HB2 H 1 2.04 0.01 . 1 . . . . . . . . 5625 1 347 . 1 1 58 58 LYS HB3 H 1 2.04 0.01 . 1 . . . . . . . . 5625 1 348 . 1 1 58 58 LYS HG2 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 349 . 1 1 58 58 LYS HG3 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 350 . 1 1 58 58 LYS HD2 H 1 1.76 0.01 . 1 . . . . . . . . 5625 1 351 . 1 1 58 58 LYS HD3 H 1 1.76 0.01 . 1 . . . . . . . . 5625 1 352 . 1 1 58 58 LYS HE2 H 1 3.04 0.01 . 1 . . . . . . . . 5625 1 353 . 1 1 58 58 LYS HE3 H 1 3.04 0.01 . 1 . . . . . . . . 5625 1 354 . 1 1 59 59 ASP H H 1 8.27 0.01 . 1 . . . . . . . . 5625 1 355 . 1 1 59 59 ASP HA H 1 4.77 0.01 . 1 . . . . . . . . 5625 1 356 . 1 1 59 59 ASP HB2 H 1 3.14 0.01 . 2 . . . . . . . . 5625 1 357 . 1 1 59 59 ASP HB3 H 1 3.98 0.01 . 2 . . . . . . . . 5625 1 358 . 1 1 60 60 LYS H H 1 9.10 0.01 . 1 . . . . . . . . 5625 1 359 . 1 1 60 60 LYS HA H 1 4.58 0.01 . 1 . . . . . . . . 5625 1 360 . 1 1 60 60 LYS HB2 H 1 1.84 0.01 . 2 . . . . . . . . 5625 1 361 . 1 1 60 60 LYS HB3 H 1 2.13 0.01 . 2 . . . . . . . . 5625 1 362 . 1 1 60 60 LYS HG2 H 1 1.78 0.01 . 2 . . . . . . . . 5625 1 363 . 1 1 60 60 LYS HG3 H 1 1.82 0.01 . 2 . . . . . . . . 5625 1 364 . 1 1 60 60 LYS HD2 H 1 2.04 0.01 . 1 . . . . . . . . 5625 1 365 . 1 1 60 60 LYS HD3 H 1 2.04 0.01 . 1 . . . . . . . . 5625 1 366 . 1 1 60 60 LYS HE2 H 1 3.39 0.01 . 2 . . . . . . . . 5625 1 367 . 1 1 60 60 LYS HE3 H 1 3.31 0.01 . 2 . . . . . . . . 5625 1 368 . 1 1 61 61 SER H H 1 9.07 0.01 . 1 . . . . . . . . 5625 1 369 . 1 1 61 61 SER HA H 1 4.46 0.01 . 1 . . . . . . . . 5625 1 370 . 1 1 61 61 SER HB2 H 1 4.19 0.01 . 2 . . . . . . . . 5625 1 371 . 1 1 61 61 SER HB3 H 1 4.26 0.01 . 2 . . . . . . . . 5625 1 372 . 1 1 62 62 ALA H H 1 8.45 0.01 . 1 . . . . . . . . 5625 1 373 . 1 1 62 62 ALA HA H 1 4.20 0.01 . 1 . . . . . . . . 5625 1 374 . 1 1 62 62 ALA HB1 H 1 -0.47 0.01 . 1 . . . . . . . . 5625 1 375 . 1 1 62 62 ALA HB2 H 1 -0.47 0.01 . 1 . . . . . . . . 5625 1 376 . 1 1 62 62 ALA HB3 H 1 -0.47 0.01 . 1 . . . . . . . . 5625 1 377 . 1 1 63 63 LYS H H 1 8.30 0.01 . 1 . . . . . . . . 5625 1 378 . 1 1 63 63 LYS HA H 1 6.95 0.01 . 1 . . . . . . . . 5625 1 379 . 1 1 63 63 LYS HB2 H 1 2.73 0.01 . 2 . . . . . . . . 5625 1 380 . 1 1 63 63 LYS HB3 H 1 3.07 0.01 . 2 . . . . . . . . 5625 1 381 . 1 1 63 63 LYS HG2 H 1 2.09 0.01 . 2 . . . . . . . . 5625 1 382 . 1 1 63 63 LYS HG3 H 1 1.98 0.01 . 2 . . . . . . . . 5625 1 383 . 1 1 63 63 LYS HD2 H 1 3.14 0.01 . 2 . . . . . . . . 5625 1 384 . 1 1 63 63 LYS HD3 H 1 3.26 0.01 . 2 . . . . . . . . 5625 1 385 . 1 1 64 64 GLY H H 1 9.74 0.01 . 1 . . . . . . . . 5625 1 386 . 1 1 64 64 GLY HA2 H 1 5.69 0.01 . 2 . . . . . . . . 5625 1 387 . 1 1 64 64 GLY HA3 H 1 5.32 0.01 . 2 . . . . . . . . 5625 1 388 . 1 1 65 65 TYR H H 1 10.31 0.01 . 1 . . . . . . . . 5625 1 389 . 1 1 65 65 TYR HA H 1 6.65 0.01 . 1 . . . . . . . . 5625 1 390 . 1 1 65 65 TYR HB2 H 1 4.95 0.01 . 2 . . . . . . . . 5625 1 391 . 1 1 65 65 TYR HB3 H 1 4.17 0.01 . 2 . . . . . . . . 5625 1 392 . 1 1 65 65 TYR HD1 H 1 8.30 0.01 . 1 . . . . . . . . 5625 1 393 . 1 1 65 65 TYR HE1 H 1 6.37 0.01 . 1 . . . . . . . . 5625 1 394 . 1 1 65 65 TYR HE2 H 1 6.37 0.01 . 1 . . . . . . . . 5625 1 395 . 1 1 65 65 TYR HD2 H 1 8.30 0.01 . 1 . . . . . . . . 5625 1 396 . 1 1 65 65 TYR HH H 1 10.28 0.01 . 1 . . . . . . . . 5625 1 397 . 1 1 66 66 TYR H H 1 11.26 0.01 . 1 . . . . . . . . 5625 1 398 . 1 1 66 66 TYR HA H 1 6.46 0.01 . 1 . . . . . . . . 5625 1 399 . 1 1 66 66 TYR HB2 H 1 4.70 0.01 . 2 . . . . . . . . 5625 1 400 . 1 1 66 66 TYR HB3 H 1 4.92 0.01 . 2 . . . . . . . . 5625 1 401 . 1 1 66 66 TYR HD1 H 1 8.87 0.01 . 1 . . . . . . . . 5625 1 402 . 1 1 66 66 TYR HE1 H 1 6.03 0.01 . 1 . . . . . . . . 5625 1 403 . 1 1 66 66 TYR HE2 H 1 6.03 0.01 . 1 . . . . . . . . 5625 1 404 . 1 1 66 66 TYR HD2 H 1 8.87 0.01 . 1 . . . . . . . . 5625 1 405 . 1 1 67 67 HIS H H 1 10.69 0.01 . 1 . . . . . . . . 5625 1 406 . 1 1 67 67 HIS HA H 1 6.02 0.01 . 1 . . . . . . . . 5625 1 407 . 1 1 67 67 HIS HB2 H 1 4.76 0.01 . 2 . . . . . . . . 5625 1 408 . 1 1 67 67 HIS HB3 H 1 5.13 0.01 . 2 . . . . . . . . 5625 1 409 . 1 1 67 67 HIS HD2 H 1 8.21 0.01 . 1 . . . . . . . . 5625 1 410 . 1 1 67 67 HIS HE1 H 1 8.79 0.01 . 1 . . . . . . . . 5625 1 411 . 1 1 68 68 VAL H H 1 9.62 0.01 . 1 . . . . . . . . 5625 1 412 . 1 1 68 68 VAL HA H 1 3.89 0.01 . 1 . . . . . . . . 5625 1 413 . 1 1 68 68 VAL HB H 1 1.00 0.01 . 1 . . . . . . . . 5625 1 414 . 1 1 68 68 VAL HG11 H 1 4.27 0.01 . 2 . . . . . . . . 5625 1 415 . 1 1 68 68 VAL HG12 H 1 4.27 0.01 . 2 . . . . . . . . 5625 1 416 . 1 1 68 68 VAL HG13 H 1 4.27 0.01 . 2 . . . . . . . . 5625 1 417 . 1 1 68 68 VAL HG21 H 1 2.77 0.01 . 2 . . . . . . . . 5625 1 418 . 1 1 68 68 VAL HG22 H 1 2.77 0.01 . 2 . . . . . . . . 5625 1 419 . 1 1 68 68 VAL HG23 H 1 2.77 0.01 . 2 . . . . . . . . 5625 1 420 . 1 1 69 69 MET H H 1 8.04 0.01 . 1 . . . . . . . . 5625 1 421 . 1 1 69 69 MET HA H 1 3.17 0.01 . 1 . . . . . . . . 5625 1 422 . 1 1 69 69 MET HB2 H 1 0.17 0.01 . 2 . . . . . . . . 5625 1 423 . 1 1 69 69 MET HB3 H 1 -1.58 0.01 . 2 . . . . . . . . 5625 1 424 . 1 1 69 69 MET HG2 H 1 2.27 0.01 . 2 . . . . . . . . 5625 1 425 . 1 1 69 69 MET HG3 H 1 2.75 0.01 . 2 . . . . . . . . 5625 1 426 . 1 1 69 69 MET HE1 H 1 -0.42 0.01 . 1 . . . . . . . . 5625 1 427 . 1 1 69 69 MET HE2 H 1 -0.42 0.01 . 1 . . . . . . . . 5625 1 428 . 1 1 69 69 MET HE3 H 1 -0.42 0.01 . 1 . . . . . . . . 5625 1 429 . 1 1 70 70 HIS H H 1 9.71 0.01 . 1 . . . . . . . . 5625 1 430 . 1 1 70 70 HIS HA H 1 6.92 0.01 . 1 . . . . . . . . 5625 1 431 . 1 1 70 70 HIS HB2 H 1 8.71 0.01 . 2 . . . . . . . . 5625 1 432 . 1 1 70 70 HIS HB3 H 1 8.86 0.01 . 2 . . . . . . . . 5625 1 433 . 1 1 71 71 ASP H H 1 9.23 0.01 . 1 . . . . . . . . 5625 1 434 . 1 1 71 71 ASP HA H 1 5.71 0.01 . 1 . . . . . . . . 5625 1 435 . 1 1 71 71 ASP HB2 H 1 3.32 0.01 . 2 . . . . . . . . 5625 1 436 . 1 1 72 72 LYS H H 1 8.89 0.01 . 1 . . . . . . . . 5625 1 437 . 1 1 72 72 LYS HA H 1 4.41 0.01 . 1 . . . . . . . . 5625 1 438 . 1 1 72 72 LYS HB2 H 1 2.02 0.01 . 2 . . . . . . . . 5625 1 439 . 1 1 72 72 LYS HB3 H 1 1.85 0.01 . 2 . . . . . . . . 5625 1 440 . 1 1 72 72 LYS HG2 H 1 1.74 0.01 . 2 . . . . . . . . 5625 1 441 . 1 1 72 72 LYS HG3 H 1 1.51 0.01 . 2 . . . . . . . . 5625 1 442 . 1 1 72 72 LYS HD2 H 1 1.89 0.01 . 2 . . . . . . . . 5625 1 443 . 1 1 72 72 LYS HD3 H 1 2.12 0.01 . 2 . . . . . . . . 5625 1 444 . 1 1 72 72 LYS HE2 H 1 3.29 0.01 . 2 . . . . . . . . 5625 1 445 . 1 1 72 72 LYS HE3 H 1 3.15 0.01 . 2 . . . . . . . . 5625 1 446 . 1 1 73 73 ASN HA H 1 4.52 0.01 . 1 . . . . . . . . 5625 1 447 . 1 1 73 73 ASN HB2 H 1 2.90 0.01 . 2 . . . . . . . . 5625 1 448 . 1 1 73 73 ASN HD21 H 1 7.62 0.01 . 2 . . . . . . . . 5625 1 449 . 1 1 73 73 ASN HD22 H 1 6.86 0.01 . 2 . . . . . . . . 5625 1 450 . 1 1 74 74 THR H H 1 7.03 0.01 . 1 . . . . . . . . 5625 1 451 . 1 1 74 74 THR HA H 1 4.05 0.01 . 1 . . . . . . . . 5625 1 452 . 1 1 74 74 THR HB H 1 3.92 0.01 . 1 . . . . . . . . 5625 1 453 . 1 1 74 74 THR HG21 H 1 0.66 0.01 . 1 . . . . . . . . 5625 1 454 . 1 1 74 74 THR HG22 H 1 0.66 0.01 . 1 . . . . . . . . 5625 1 455 . 1 1 74 74 THR HG23 H 1 0.66 0.01 . 1 . . . . . . . . 5625 1 456 . 1 1 74 74 THR HG1 H 1 5.10 0.01 . 1 . . . . . . . . 5625 1 457 . 1 1 75 75 LYS H H 1 8.83 0.01 . 1 . . . . . . . . 5625 1 458 . 1 1 75 75 LYS HA H 1 3.54 0.01 . 1 . . . . . . . . 5625 1 459 . 1 1 75 75 LYS HB2 H 1 1.22 0.01 . 2 . . . . . . . . 5625 1 460 . 1 1 75 75 LYS HB3 H 1 0.80 0.01 . 2 . . . . . . . . 5625 1 461 . 1 1 75 75 LYS HG2 H 1 0.42 0.01 . 1 . . . . . . . . 5625 1 462 . 1 1 75 75 LYS HG3 H 1 0.42 0.01 . 1 . . . . . . . . 5625 1 463 . 1 1 75 75 LYS HD2 H 1 0.91 0.01 . 1 . . . . . . . . 5625 1 464 . 1 1 75 75 LYS HD3 H 1 0.91 0.01 . 1 . . . . . . . . 5625 1 465 . 1 1 75 75 LYS HE2 H 1 2.66 0.01 . 2 . . . . . . . . 5625 1 466 . 1 1 75 75 LYS HE3 H 1 2.58 0.01 . 2 . . . . . . . . 5625 1 467 . 1 1 76 76 PHE H H 1 6.12 0.01 . 1 . . . . . . . . 5625 1 468 . 1 1 76 76 PHE HA H 1 4.87 0.01 . 1 . . . . . . . . 5625 1 469 . 1 1 76 76 PHE HB2 H 1 2.12 0.01 . 2 . . . . . . . . 5625 1 470 . 1 1 76 76 PHE HB3 H 1 3.65 0.01 . 2 . . . . . . . . 5625 1 471 . 1 1 76 76 PHE HD1 H 1 8.41 0.01 . 1 . . . . . . . . 5625 1 472 . 1 1 76 76 PHE HE1 H 1 8.82 0.01 . 1 . . . . . . . . 5625 1 473 . 1 1 76 76 PHE HZ H 1 9.29 0.01 . 1 . . . . . . . . 5625 1 474 . 1 1 76 76 PHE HE2 H 1 8.82 0.01 . 1 . . . . . . . . 5625 1 475 . 1 1 76 76 PHE HD2 H 1 8.41 0.01 . 1 . . . . . . . . 5625 1 476 . 1 1 77 77 LYS H H 1 8.20 0.01 . 1 . . . . . . . . 5625 1 477 . 1 1 77 77 LYS HA H 1 3.20 0.01 . 1 . . . . . . . . 5625 1 478 . 1 1 77 77 LYS HB2 H 1 0.17 0.01 . 2 . . . . . . . . 5625 1 479 . 1 1 77 77 LYS HB3 H 1 -0.06 0.01 . 2 . . . . . . . . 5625 1 480 . 1 1 77 77 LYS HG2 H 1 0.77 0.01 . 1 . . . . . . . . 5625 1 481 . 1 1 77 77 LYS HG3 H 1 0.77 0.01 . 1 . . . . . . . . 5625 1 482 . 1 1 77 77 LYS HD2 H 1 0.62 0.01 . 2 . . . . . . . . 5625 1 483 . 1 1 77 77 LYS HD3 H 1 0.81 0.01 . 2 . . . . . . . . 5625 1 484 . 1 1 77 77 LYS HE2 H 1 2.57 0.01 . 2 . . . . . . . . 5625 1 485 . 1 1 77 77 LYS HE3 H 1 2.58 0.01 . 2 . . . . . . . . 5625 1 486 . 1 1 78 78 SER H H 1 7.34 0.01 . 1 . . . . . . . . 5625 1 487 . 1 1 78 78 SER HA H 1 2.27 0.01 . 1 . . . . . . . . 5625 1 488 . 1 1 78 78 SER HB2 H 1 5.03 0.01 . 2 . . . . . . . . 5625 1 489 . 1 1 78 78 SER HB3 H 1 2.92 0.01 . 2 . . . . . . . . 5625 1 490 . 1 1 79 79 CYS H H 1 4.79 0.01 . 1 . . . . . . . . 5625 1 491 . 1 1 79 79 CYS HA H 1 -2.78 0.01 . 1 . . . . . . . . 5625 1 492 . 1 1 79 79 CYS HB2 H 1 0.50 0.01 . 2 . . . . . . . . 5625 1 493 . 1 1 80 80 VAL H H 1 6.48 0.01 . 1 . . . . . . . . 5625 1 494 . 1 1 80 80 VAL HA H 1 4.45 0.01 . 1 . . . . . . . . 5625 1 495 . 1 1 80 80 VAL HB H 1 2.99 0.01 . 1 . . . . . . . . 5625 1 496 . 1 1 80 80 VAL HG11 H 1 1.73 0.01 . 2 . . . . . . . . 5625 1 497 . 1 1 80 80 VAL HG12 H 1 1.73 0.01 . 2 . . . . . . . . 5625 1 498 . 1 1 80 80 VAL HG13 H 1 1.73 0.01 . 2 . . . . . . . . 5625 1 499 . 1 1 80 80 VAL HG21 H 1 2.17 0.01 . 2 . . . . . . . . 5625 1 500 . 1 1 80 80 VAL HG22 H 1 2.17 0.01 . 2 . . . . . . . . 5625 1 501 . 1 1 80 80 VAL HG23 H 1 2.17 0.01 . 2 . . . . . . . . 5625 1 502 . 1 1 81 81 GLY H H 1 7.86 0.01 . 1 . . . . . . . . 5625 1 503 . 1 1 81 81 GLY HA2 H 1 3.43 0.01 . 2 . . . . . . . . 5625 1 504 . 1 1 81 81 GLY HA3 H 1 3.95 0.01 . 2 . . . . . . . . 5625 1 505 . 1 1 82 82 CYS H H 1 7.30 0.01 . 1 . . . . . . . . 5625 1 506 . 1 1 82 82 CYS HA H 1 3.52 0.01 . 1 . . . . . . . . 5625 1 507 . 1 1 82 82 CYS HB2 H 1 0.13 0.01 . 2 . . . . . . . . 5625 1 508 . 1 1 82 82 CYS HB3 H 1 -1.58 0.01 . 2 . . . . . . . . 5625 1 509 . 1 1 83 83 HIS H H 1 8.55 0.01 . 1 . . . . . . . . 5625 1 510 . 1 1 83 83 HIS HA H 1 6.73 0.01 . 1 . . . . . . . . 5625 1 511 . 1 1 83 83 HIS HB2 H 1 19.82 0.01 . 2 . . . . . . . . 5625 1 512 . 1 1 83 83 HIS HB3 H 1 14.51 0.01 . 2 . . . . . . . . 5625 1 513 . 1 1 84 84 VAL H H 1 9.50 0.01 . 1 . . . . . . . . 5625 1 514 . 1 1 84 84 VAL HA H 1 4.21 0.01 . 1 . . . . . . . . 5625 1 515 . 1 1 84 84 VAL HB H 1 2.49 0.01 . 1 . . . . . . . . 5625 1 516 . 1 1 84 84 VAL HG11 H 1 1.22 0.01 . 2 . . . . . . . . 5625 1 517 . 1 1 84 84 VAL HG12 H 1 1.22 0.01 . 2 . . . . . . . . 5625 1 518 . 1 1 84 84 VAL HG13 H 1 1.22 0.01 . 2 . . . . . . . . 5625 1 519 . 1 1 84 84 VAL HG21 H 1 1.59 0.01 . 2 . . . . . . . . 5625 1 520 . 1 1 84 84 VAL HG22 H 1 1.59 0.01 . 2 . . . . . . . . 5625 1 521 . 1 1 84 84 VAL HG23 H 1 1.59 0.01 . 2 . . . . . . . . 5625 1 522 . 1 1 85 85 GLU H H 1 7.30 0.01 . 1 . . . . . . . . 5625 1 523 . 1 1 85 85 GLU HA H 1 4.20 0.01 . 1 . . . . . . . . 5625 1 524 . 1 1 85 85 GLU HB2 H 1 2.21 0.01 . 2 . . . . . . . . 5625 1 525 . 1 1 85 85 GLU HB3 H 1 2.09 0.01 . 2 . . . . . . . . 5625 1 526 . 1 1 85 85 GLU HG2 H 1 2.39 0.01 . 2 . . . . . . . . 5625 1 527 . 1 1 85 85 GLU HG3 H 1 2.38 0.01 . 2 . . . . . . . . 5625 1 528 . 1 1 86 86 VAL H H 1 8.33 0.01 . 1 . . . . . . . . 5625 1 529 . 1 1 86 86 VAL HA H 1 3.82 0.01 . 1 . . . . . . . . 5625 1 530 . 1 1 86 86 VAL HB H 1 2.79 0.01 . 1 . . . . . . . . 5625 1 531 . 1 1 86 86 VAL HG11 H 1 1.11 0.01 . 2 . . . . . . . . 5625 1 532 . 1 1 86 86 VAL HG12 H 1 1.11 0.01 . 2 . . . . . . . . 5625 1 533 . 1 1 86 86 VAL HG13 H 1 1.11 0.01 . 2 . . . . . . . . 5625 1 534 . 1 1 86 86 VAL HG21 H 1 1.41 0.01 . 2 . . . . . . . . 5625 1 535 . 1 1 86 86 VAL HG22 H 1 1.41 0.01 . 2 . . . . . . . . 5625 1 536 . 1 1 86 86 VAL HG23 H 1 1.41 0.01 . 2 . . . . . . . . 5625 1 537 . 1 1 87 87 ALA H H 1 9.04 0.01 . 1 . . . . . . . . 5625 1 538 . 1 1 87 87 ALA HA H 1 4.05 0.01 . 1 . . . . . . . . 5625 1 539 . 1 1 87 87 ALA HB1 H 1 1.69 0.01 . 1 . . . . . . . . 5625 1 540 . 1 1 87 87 ALA HB2 H 1 1.69 0.01 . 1 . . . . . . . . 5625 1 541 . 1 1 87 87 ALA HB3 H 1 1.69 0.01 . 1 . . . . . . . . 5625 1 542 . 1 1 88 88 GLY H H 1 7.46 0.01 . 1 . . . . . . . . 5625 1 543 . 1 1 88 88 GLY HA2 H 1 3.89 0.01 . 1 . . . . . . . . 5625 1 544 . 1 1 88 88 GLY HA3 H 1 3.89 0.01 . 1 . . . . . . . . 5625 1 545 . 1 1 89 89 ALA H H 1 8.72 0.01 . 1 . . . . . . . . 5625 1 546 . 1 1 89 89 ALA HA H 1 4.50 0.01 . 1 . . . . . . . . 5625 1 547 . 1 1 89 89 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 548 . 1 1 89 89 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 549 . 1 1 89 89 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 5625 1 550 . 1 1 90 90 ASP H H 1 7.73 0.01 . 1 . . . . . . . . 5625 1 551 . 1 1 90 90 ASP HA H 1 4.56 0.01 . 1 . . . . . . . . 5625 1 552 . 1 1 90 90 ASP HB2 H 1 2.62 0.01 . 2 . . . . . . . . 5625 1 553 . 1 1 90 90 ASP HB3 H 1 3.17 0.01 . 2 . . . . . . . . 5625 1 554 . 1 1 91 91 ALA H H 1 8.86 0.01 . 1 . . . . . . . . 5625 1 555 . 1 1 91 91 ALA HA H 1 3.97 0.01 . 1 . . . . . . . . 5625 1 556 . 1 1 91 91 ALA HB1 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 557 . 1 1 91 91 ALA HB2 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 558 . 1 1 91 91 ALA HB3 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 559 . 1 1 92 92 ALA H H 1 8.17 0.01 . 1 . . . . . . . . 5625 1 560 . 1 1 92 92 ALA HA H 1 4.13 0.01 . 1 . . . . . . . . 5625 1 561 . 1 1 92 92 ALA HB1 H 1 1.43 0.01 . 1 . . . . . . . . 5625 1 562 . 1 1 92 92 ALA HB2 H 1 1.43 0.01 . 1 . . . . . . . . 5625 1 563 . 1 1 92 92 ALA HB3 H 1 1.43 0.01 . 1 . . . . . . . . 5625 1 564 . 1 1 93 93 LYS H H 1 8.11 0.01 . 1 . . . . . . . . 5625 1 565 . 1 1 93 93 LYS HA H 1 3.99 0.01 . 1 . . . . . . . . 5625 1 566 . 1 1 93 93 LYS HB2 H 1 1.99 0.01 . 2 . . . . . . . . 5625 1 567 . 1 1 93 93 LYS HB3 H 1 1.65 0.01 . 2 . . . . . . . . 5625 1 568 . 1 1 93 93 LYS HG2 H 1 1.26 0.01 . 2 . . . . . . . . 5625 1 569 . 1 1 93 93 LYS HG3 H 1 1.27 0.01 . 2 . . . . . . . . 5625 1 570 . 1 1 93 93 LYS HD2 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 571 . 1 1 93 93 LYS HD3 H 1 1.50 0.01 . 1 . . . . . . . . 5625 1 572 . 1 1 93 93 LYS HE2 H 1 2.73 0.01 . 1 . . . . . . . . 5625 1 573 . 1 1 93 93 LYS HE3 H 1 2.73 0.01 . 1 . . . . . . . . 5625 1 574 . 1 1 94 94 LYS H H 1 8.89 0.01 . 1 . . . . . . . . 5625 1 575 . 1 1 94 94 LYS HA H 1 4.04 0.01 . 1 . . . . . . . . 5625 1 576 . 1 1 94 94 LYS HB2 H 1 1.97 0.01 . 1 . . . . . . . . 5625 1 577 . 1 1 94 94 LYS HB3 H 1 1.97 0.01 . 1 . . . . . . . . 5625 1 578 . 1 1 94 94 LYS HG2 H 1 1.50 0.01 . 2 . . . . . . . . 5625 1 579 . 1 1 94 94 LYS HG3 H 1 1.75 0.01 . 2 . . . . . . . . 5625 1 580 . 1 1 94 94 LYS HD2 H 1 1.86 0.01 . 1 . . . . . . . . 5625 1 581 . 1 1 94 94 LYS HD3 H 1 1.86 0.01 . 1 . . . . . . . . 5625 1 582 . 1 1 94 94 LYS HE2 H 1 3.04 0.01 . 2 . . . . . . . . 5625 1 583 . 1 1 94 94 LYS HE3 H 1 3.05 0.01 . 2 . . . . . . . . 5625 1 584 . 1 1 95 95 LYS H H 1 7.92 0.01 . 1 . . . . . . . . 5625 1 585 . 1 1 95 95 LYS HA H 1 4.17 0.01 . 1 . . . . . . . . 5625 1 586 . 1 1 95 95 LYS HB2 H 1 2.09 0.01 . 2 . . . . . . . . 5625 1 587 . 1 1 95 95 LYS HB3 H 1 2.02 0.01 . 2 . . . . . . . . 5625 1 588 . 1 1 95 95 LYS HG2 H 1 1.68 0.01 . 2 . . . . . . . . 5625 1 589 . 1 1 95 95 LYS HG3 H 1 1.56 0.01 . 2 . . . . . . . . 5625 1 590 . 1 1 95 95 LYS HD2 H 1 1.78 0.01 . 1 . . . . . . . . 5625 1 591 . 1 1 95 95 LYS HD3 H 1 1.78 0.01 . 1 . . . . . . . . 5625 1 592 . 1 1 95 95 LYS HE2 H 1 3.06 0.01 . 1 . . . . . . . . 5625 1 593 . 1 1 95 95 LYS HE3 H 1 3.06 0.01 . 1 . . . . . . . . 5625 1 594 . 1 1 96 96 ASP H H 1 7.94 0.01 . 1 . . . . . . . . 5625 1 595 . 1 1 96 96 ASP HA H 1 4.47 0.01 . 1 . . . . . . . . 5625 1 596 . 1 1 96 96 ASP HB2 H 1 2.46 0.01 . 2 . . . . . . . . 5625 1 597 . 1 1 96 96 ASP HB3 H 1 1.79 0.01 . 2 . . . . . . . . 5625 1 598 . 1 1 97 97 LEU H H 1 8.93 0.01 . 1 . . . . . . . . 5625 1 599 . 1 1 97 97 LEU HA H 1 5.12 0.01 . 1 . . . . . . . . 5625 1 600 . 1 1 97 97 LEU HB2 H 1 2.92 0.01 . 2 . . . . . . . . 5625 1 601 . 1 1 97 97 LEU HB3 H 1 3.46 0.01 . 2 . . . . . . . . 5625 1 602 . 1 1 97 97 LEU HG H 1 1.37 0.01 . 1 . . . . . . . . 5625 1 603 . 1 1 97 97 LEU HD11 H 1 0.46 0.01 . 2 . . . . . . . . 5625 1 604 . 1 1 97 97 LEU HD12 H 1 0.46 0.01 . 2 . . . . . . . . 5625 1 605 . 1 1 97 97 LEU HD13 H 1 0.46 0.01 . 2 . . . . . . . . 5625 1 606 . 1 1 97 97 LEU HD21 H 1 -2.28 0.01 . 2 . . . . . . . . 5625 1 607 . 1 1 97 97 LEU HD22 H 1 -2.28 0.01 . 2 . . . . . . . . 5625 1 608 . 1 1 97 97 LEU HD23 H 1 -2.28 0.01 . 2 . . . . . . . . 5625 1 609 . 1 1 98 98 THR H H 1 8.97 0.01 . 1 . . . . . . . . 5625 1 610 . 1 1 98 98 THR HA H 1 6.26 0.01 . 1 . . . . . . . . 5625 1 611 . 1 1 98 98 THR HB H 1 5.17 0.01 . 1 . . . . . . . . 5625 1 612 . 1 1 98 98 THR HG21 H 1 2.22 0.01 . 1 . . . . . . . . 5625 1 613 . 1 1 98 98 THR HG22 H 1 2.22 0.01 . 1 . . . . . . . . 5625 1 614 . 1 1 98 98 THR HG23 H 1 2.22 0.01 . 1 . . . . . . . . 5625 1 615 . 1 1 98 98 THR HG1 H 1 6.20 0.01 . 1 . . . . . . . . 5625 1 616 . 1 1 99 99 GLY H H 1 8.00 0.01 . 1 . . . . . . . . 5625 1 617 . 1 1 99 99 GLY HA2 H 1 4.48 0.01 . 2 . . . . . . . . 5625 1 618 . 1 1 99 99 GLY HA3 H 1 4.67 0.01 . 2 . . . . . . . . 5625 1 619 . 1 1 100 100 CYS H H 1 8.63 0.01 . 1 . . . . . . . . 5625 1 620 . 1 1 100 100 CYS HA H 1 3.07 0.01 . 1 . . . . . . . . 5625 1 621 . 1 1 100 100 CYS HB2 H 1 1.55 0.01 . 2 . . . . . . . . 5625 1 622 . 1 1 100 100 CYS HB3 H 1 -0.15 0.01 . 2 . . . . . . . . 5625 1 623 . 1 1 101 101 LYS H H 1 7.48 0.01 . 1 . . . . . . . . 5625 1 624 . 1 1 101 101 LYS HA H 1 5.25 0.01 . 1 . . . . . . . . 5625 1 625 . 1 1 101 101 LYS HB2 H 1 1.87 0.01 . 2 . . . . . . . . 5625 1 626 . 1 1 101 101 LYS HB3 H 1 1.56 0.01 . 2 . . . . . . . . 5625 1 627 . 1 1 101 101 LYS HG2 H 1 1.13 0.01 . 1 . . . . . . . . 5625 1 628 . 1 1 101 101 LYS HG3 H 1 1.13 0.01 . 1 . . . . . . . . 5625 1 629 . 1 1 101 101 LYS HD2 H 1 1.65 0.01 . 2 . . . . . . . . 5625 1 630 . 1 1 101 101 LYS HE2 H 1 2.82 0.01 . 2 . . . . . . . . 5625 1 631 . 1 1 101 101 LYS HE3 H 1 2.66 0.01 . 2 . . . . . . . . 5625 1 632 . 1 1 102 102 LYS H H 1 9.47 0.01 . 1 . . . . . . . . 5625 1 633 . 1 1 102 102 LYS HA H 1 4.50 0.01 . 1 . . . . . . . . 5625 1 634 . 1 1 102 102 LYS HB2 H 1 2.15 0.01 . 2 . . . . . . . . 5625 1 635 . 1 1 102 102 LYS HG2 H 1 1.61 0.01 . 2 . . . . . . . . 5625 1 636 . 1 1 102 102 LYS HD2 H 1 1.92 0.01 . 2 . . . . . . . . 5625 1 637 . 1 1 102 102 LYS HD3 H 1 1.82 0.01 . 2 . . . . . . . . 5625 1 638 . 1 1 102 102 LYS HE2 H 1 3.11 0.01 . 2 . . . . . . . . 5625 1 639 . 1 1 103 103 SER H H 1 9.53 0.01 . 1 . . . . . . . . 5625 1 640 . 1 1 103 103 SER HA H 1 5.50 0.01 . 1 . . . . . . . . 5625 1 641 . 1 1 103 103 SER HB2 H 1 4.36 0.01 . 2 . . . . . . . . 5625 1 642 . 1 1 103 103 SER HB3 H 1 4.98 0.01 . 2 . . . . . . . . 5625 1 643 . 1 1 103 103 SER HG H 1 6.15 0.01 . 1 . . . . . . . . 5625 1 644 . 1 1 104 104 LYS H H 1 9.56 0.01 . 1 . . . . . . . . 5625 1 645 . 1 1 104 104 LYS HA H 1 3.99 0.01 . 1 . . . . . . . . 5625 1 646 . 1 1 104 104 LYS HB2 H 1 0.36 0.01 . 2 . . . . . . . . 5625 1 647 . 1 1 104 104 LYS HG2 H 1 0.60 0.01 . 2 . . . . . . . . 5625 1 648 . 1 1 104 104 LYS HD2 H 1 0.76 0.01 . 2 . . . . . . . . 5625 1 649 . 1 1 104 104 LYS HD3 H 1 0.41 0.01 . 2 . . . . . . . . 5625 1 650 . 1 1 104 104 LYS HE2 H 1 2.12 0.01 . 2 . . . . . . . . 5625 1 651 . 1 1 105 105 CYS H H 1 7.73 0.01 . 1 . . . . . . . . 5625 1 652 . 1 1 105 105 CYS HA H 1 4.92 0.01 . 1 . . . . . . . . 5625 1 653 . 1 1 105 105 CYS HB2 H 1 1.02 0.01 . 2 . . . . . . . . 5625 1 654 . 1 1 105 105 CYS HB3 H 1 4.29 0.01 . 2 . . . . . . . . 5625 1 655 . 1 1 106 106 HIS H H 1 9.51 0.01 . 1 . . . . . . . . 5625 1 656 . 1 1 106 106 HIS HA H 1 8.66 0.01 . 1 . . . . . . . . 5625 1 657 . 1 1 106 106 HIS HB2 H 1 7.48 0.01 . 2 . . . . . . . . 5625 1 658 . 1 1 106 106 HIS HB3 H 1 18.45 0.01 . 2 . . . . . . . . 5625 1 659 . 1 1 107 107 GLU H H 1 9.97 0.01 . 1 . . . . . . . . 5625 1 660 . 1 1 107 107 GLU HA H 1 4.82 0.01 . 1 . . . . . . . . 5625 1 661 . 1 1 107 107 GLU HB2 H 1 2.56 0.01 . 2 . . . . . . . . 5625 1 662 . 1 1 107 107 GLU HG2 H 1 2.74 0.01 . 2 . . . . . . . . 5625 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 5625 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 $sample_1 . 5625 2 . . 2 $sample_2 . 5625 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 HEC HAC H 1 -3.26 0.01 . 1 . . . . . . . . 5625 2 2 . 2 2 1 1 HEC HBC H 1 -2.28 0.01 . 1 . . . . . . . . 5625 2 3 . 2 2 1 1 HEC HMC H 1 9.96 0.01 . 1 . . . . . . . . 5625 2 4 . 2 2 1 1 HEC HHD H 1 -6.37 0.01 . 1 . . . . . . . . 5625 2 5 . 2 2 1 1 HEC HMD H 1 17.97 0.01 . 1 . . . . . . . . 5625 2 6 . 2 2 1 1 HEC HAD1 H 1 0.13 0.01 . 2 . . . . . . . . 5625 2 7 . 2 2 1 1 HEC HAD2 H 1 -4.07 0.01 . 2 . . . . . . . . 5625 2 8 . 2 2 1 1 HEC HBD1 H 1 1.41 0.01 . 2 . . . . . . . . 5625 2 9 . 2 2 1 1 HEC HBD2 H 1 0.34 0.01 . 2 . . . . . . . . 5625 2 10 . 2 2 1 1 HEC HHA H 1 11.56 0.01 . 1 . . . . . . . . 5625 2 11 . 2 2 1 1 HEC HAA1 H 1 6.09 0.01 . 2 . . . . . . . . 5625 2 12 . 2 2 1 1 HEC HAA2 H 1 3.99 0.01 . 2 . . . . . . . . 5625 2 13 . 2 2 1 1 HEC HBA1 H 1 2.72 0.01 . 2 . . . . . . . . 5625 2 14 . 2 2 1 1 HEC HBA2 H 1 2.48 0.01 . 2 . . . . . . . . 5625 2 15 . 2 2 1 1 HEC HMA H 1 29.11 0.01 . 1 . . . . . . . . 5625 2 16 . 2 2 1 1 HEC HHB H 1 -3.60 0.01 . 1 . . . . . . . . 5625 2 17 . 2 2 1 1 HEC HMB H 1 18.30 0.01 . 1 . . . . . . . . 5625 2 18 . 2 2 1 1 HEC HAB H 1 2.83 0.01 . 1 . . . . . . . . 5625 2 19 . 2 2 1 1 HEC HBB H 1 0.64 0.01 . 1 . . . . . . . . 5625 2 20 . 2 2 1 1 HEC HHC H 1 12.37 0.01 . 1 . . . . . . . . 5625 2 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5625 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 $sample_1 . 5625 3 . . 2 $sample_2 . 5625 3 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 . 3 2 1 1 HEC HAC H 1 2.08 0.01 . 1 . . . . . . . . 5625 3 2 . 3 2 1 1 HEC HBC H 1 2.22 0.01 . 1 . . . . . . . . 5625 3 3 . 3 2 1 1 HEC HMC H 1 21.91 0.01 . 1 . . . . . . . . 5625 3 4 . 3 2 1 1 HEC HHD H 1 0.97 0.01 . 1 . . . . . . . . 5625 3 5 . 3 2 1 1 HEC HMD H 1 5.08 0.01 . 1 . . . . . . . . 5625 3 6 . 3 2 1 1 HEC HAD1 H 1 1.36 0.01 . 2 . . . . . . . . 5625 3 7 . 3 2 1 1 HEC HAD2 H 1 -1.26 0.01 . 2 . . . . . . . . 5625 3 8 . 3 2 1 1 HEC HBD1 H 1 -0.94 0.01 . 2 . . . . . . . . 5625 3 9 . 3 2 1 1 HEC HBD2 H 1 -0.94 0.01 . 2 . . . . . . . . 5625 3 10 . 3 2 1 1 HEC HHA H 1 2.00 0.01 . 1 . . . . . . . . 5625 3 11 . 3 2 1 1 HEC HAA1 H 1 12.40 0.01 . 2 . . . . . . . . 5625 3 12 . 3 2 1 1 HEC HAA2 H 1 6.45 0.01 . 2 . . . . . . . . 5625 3 13 . 3 2 1 1 HEC HBA1 H 1 -0.45 0.01 . 2 . . . . . . . . 5625 3 14 . 3 2 1 1 HEC HBA2 H 1 0.99 0.01 . 2 . . . . . . . . 5625 3 15 . 3 2 1 1 HEC HMA H 1 21.95 0.01 . 1 . . . . . . . . 5625 3 16 . 3 2 1 1 HEC HHB H 1 0.85 0.01 . 1 . . . . . . . . 5625 3 17 . 3 2 1 1 HEC HMB H 1 4.36 0.01 . 1 . . . . . . . . 5625 3 18 . 3 2 1 1 HEC HAB H 1 -1.67 0.01 . 1 . . . . . . . . 5625 3 19 . 3 2 1 1 HEC HBB H 1 -3.25 0.01 . 1 . . . . . . . . 5625 3 20 . 3 2 1 1 HEC HHC H 1 3.43 0.01 . 1 . . . . . . . . 5625 3 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_4 _Assigned_chem_shift_list.Entry_ID 5625 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 $sample_1 . 5625 4 . . 2 $sample_2 . 5625 4 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 . 4 2 1 1 HEC HAC H 1 -0.75 0.01 . 1 . . . . . . . . 5625 4 2 . 4 2 1 1 HEC HBC H 1 -0.81 0.01 . 1 . . . . . . . . 5625 4 3 . 4 2 1 1 HEC HMC H 1 9.97 0.01 . 1 . . . . . . . . 5625 4 4 . 4 2 1 1 HEC HHD H 1 10.28 0.01 . 1 . . . . . . . . 5625 4 5 . 4 2 1 1 HEC HMD H 1 20.46 0.01 . 1 . . . . . . . . 5625 4 6 . 4 2 1 1 HEC HAD1 H 1 17.13 0.01 . 2 . . . . . . . . 5625 4 7 . 4 2 1 1 HEC HAD2 H 1 16.96 0.01 . 2 . . . . . . . . 5625 4 8 . 4 2 1 1 HEC HBD1 H 1 -0.01 0.01 . 2 . . . . . . . . 5625 4 9 . 4 2 1 1 HEC HBD2 H 1 -1.27 0.01 . 2 . . . . . . . . 5625 4 10 . 4 2 1 1 HEC HHA H 1 -0.66 0.01 . 1 . . . . . . . . 5625 4 11 . 4 2 1 1 HEC HAA1 H 1 -2.66 0.01 . 2 . . . . . . . . 5625 4 12 . 4 2 1 1 HEC HAA2 H 1 6.59 0.01 . 2 . . . . . . . . 5625 4 13 . 4 2 1 1 HEC HBA1 H 1 0.59 0.01 . 2 . . . . . . . . 5625 4 14 . 4 2 1 1 HEC HBA2 H 1 -3.77 0.01 . 2 . . . . . . . . 5625 4 15 . 4 2 1 1 HEC HMA H 1 -3.93 0.01 . 1 . . . . . . . . 5625 4 16 . 4 2 1 1 HEC HHB H 1 8.94 0.01 . 1 . . . . . . . . 5625 4 17 . 4 2 1 1 HEC HMB H 1 13.65 0.01 . 1 . . . . . . . . 5625 4 18 . 4 2 1 1 HEC HAB H 1 -0.90 0.01 . 1 . . . . . . . . 5625 4 19 . 4 2 1 1 HEC HBB H 1 -2.30 0.01 . 1 . . . . . . . . 5625 4 20 . 4 2 1 1 HEC HHC H 1 -2.41 0.01 . 1 . . . . . . . . 5625 4 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_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_5 _Assigned_chem_shift_list.Entry_ID 5625 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 $sample_1 . 5625 5 . . 2 $sample_2 . 5625 5 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 . 5 2 1 1 HEC HAC H 1 1.62 0.01 . 1 . . . . . . . . 5625 5 2 . 5 2 1 1 HEC HBC H 1 -0.69 0.01 . 1 . . . . . . . . 5625 5 3 . 5 2 1 1 HEC HMC H 1 9.92 0.01 . 1 . . . . . . . . 5625 5 4 . 5 2 1 1 HEC HHD H 1 -3.72 0.01 . 1 . . . . . . . . 5625 5 5 . 5 2 1 1 HEC HMD H 1 17.07 0.01 . 1 . . . . . . . . 5625 5 6 . 5 2 1 1 HEC HAD1 H 1 -3.49 0.01 . 2 . . . . . . . . 5625 5 7 . 5 2 1 1 HEC HAD2 H 1 -0.21 0.01 . 2 . . . . . . . . 5625 5 8 . 5 2 1 1 HEC HBD1 H 1 1.32 0.01 . 2 . . . . . . . . 5625 5 9 . 5 2 1 1 HEC HBD2 H 1 0.49 0.01 . 2 . . . . . . . . 5625 5 10 . 5 2 1 1 HEC HHA H 1 11.98 0.01 . 1 . . . . . . . . 5625 5 11 . 5 2 1 1 HEC HAA1 H 1 9.10 0.01 . 2 . . . . . . . . 5625 5 12 . 5 2 1 1 HEC HAA2 H 1 5.56 0.01 . 2 . . . . . . . . 5625 5 13 . 5 2 1 1 HEC HBA1 H 1 3.46 0.01 . 2 . . . . . . . . 5625 5 14 . 5 2 1 1 HEC HBA2 H 1 3.11 0.01 . 2 . . . . . . . . 5625 5 15 . 5 2 1 1 HEC HMA H 1 29.52 0.01 . 1 . . . . . . . . 5625 5 16 . 5 2 1 1 HEC HHB H 1 -0.32 0.01 . 1 . . . . . . . . 5625 5 17 . 5 2 1 1 HEC HMB H 1 18.06 0.01 . 1 . . . . . . . . 5625 5 18 . 5 2 1 1 HEC HAB H 1 1.44 0.01 . 1 . . . . . . . . 5625 5 19 . 5 2 1 1 HEC HBB H 1 0.98 0.01 . 1 . . . . . . . . 5625 5 20 . 5 2 1 1 HEC HHC H 1 12.59 0.01 . 1 . . . . . . . . 5625 5 stop_ save_