################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4435 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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_one . 4435 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 VAL HA H 1 2.69 0.01 . 1 . . . . . . . . 4435 1 2 . 1 1 1 1 VAL HB H 1 0.42 0.01 . 1 . . . . . . . . 4435 1 3 . 1 1 1 1 VAL HG11 H 1 -1.00 0.01 . 2 . . . . . . . . 4435 1 4 . 1 1 1 1 VAL HG12 H 1 -1.00 0.01 . 2 . . . . . . . . 4435 1 5 . 1 1 1 1 VAL HG13 H 1 -1.00 0.01 . 2 . . . . . . . . 4435 1 6 . 1 1 1 1 VAL HG21 H 1 -0.61 0.01 . 2 . . . . . . . . 4435 1 7 . 1 1 1 1 VAL HG22 H 1 -0.61 0.01 . 2 . . . . . . . . 4435 1 8 . 1 1 1 1 VAL HG23 H 1 -0.61 0.01 . 2 . . . . . . . . 4435 1 9 . 1 1 2 2 ASP H H 1 7.17 0.01 . 1 . . . . . . . . 4435 1 10 . 1 1 2 2 ASP HA H 1 3.43 0.01 . 1 . . . . . . . . 4435 1 11 . 1 1 2 2 ASP HB2 H 1 1.47 0.01 . 1 . . . . . . . . 4435 1 12 . 1 1 2 2 ASP HB3 H 1 1.70 0.01 . 1 . . . . . . . . 4435 1 13 . 1 1 3 3 VAL H H 1 6.72 0.01 . 1 . . . . . . . . 4435 1 14 . 1 1 3 3 VAL HA H 1 -1.21 0.01 . 1 . . . . . . . . 4435 1 15 . 1 1 3 3 VAL HB H 1 1.14 0.01 . 1 . . . . . . . . 4435 1 16 . 1 1 3 3 VAL HG11 H 1 0.00 0.01 . 2 . . . . . . . . 4435 1 17 . 1 1 3 3 VAL HG12 H 1 0.00 0.01 . 2 . . . . . . . . 4435 1 18 . 1 1 3 3 VAL HG13 H 1 0.00 0.01 . 2 . . . . . . . . 4435 1 19 . 1 1 3 3 VAL HG21 H 1 -0.38 0.01 . 2 . . . . . . . . 4435 1 20 . 1 1 3 3 VAL HG22 H 1 -0.38 0.01 . 2 . . . . . . . . 4435 1 21 . 1 1 3 3 VAL HG23 H 1 -0.38 0.01 . 2 . . . . . . . . 4435 1 22 . 1 1 4 4 PRO HA H 1 4.86 0.01 . 1 . . . . . . . . 4435 1 23 . 1 1 4 4 PRO HB2 H 1 3.11 0.01 . 2 . . . . . . . . 4435 1 24 . 1 1 4 4 PRO HB3 H 1 2.74 0.01 . 2 . . . . . . . . 4435 1 25 . 1 1 4 4 PRO HG2 H 1 1.95 0.01 . 2 . . . . . . . . 4435 1 26 . 1 1 4 4 PRO HG3 H 1 1.63 0.01 . 2 . . . . . . . . 4435 1 27 . 1 1 4 4 PRO HD2 H 1 1.33 0.01 . 2 . . . . . . . . 4435 1 28 . 1 1 4 4 PRO HD3 H 1 4.05 0.01 . 2 . . . . . . . . 4435 1 29 . 1 1 5 5 ALA H H 1 8.55 0.01 . 1 . . . . . . . . 4435 1 30 . 1 1 5 5 ALA HA H 1 4.87 0.01 . 1 . . . . . . . . 4435 1 31 . 1 1 5 5 ALA HB1 H 1 1.86 0.01 . 1 . . . . . . . . 4435 1 32 . 1 1 5 5 ALA HB2 H 1 1.86 0.01 . 1 . . . . . . . . 4435 1 33 . 1 1 5 5 ALA HB3 H 1 1.86 0.01 . 1 . . . . . . . . 4435 1 34 . 1 1 6 6 ASP H H 1 9.50 0.01 . 1 . . . . . . . . 4435 1 35 . 1 1 6 6 ASP HA H 1 6.24 0.01 . 1 . . . . . . . . 4435 1 36 . 1 1 6 6 ASP HB2 H 1 3.42 0.01 . 2 . . . . . . . . 4435 1 37 . 1 1 6 6 ASP HB3 H 1 3.11 0.01 . 2 . . . . . . . . 4435 1 38 . 1 1 7 7 GLY H H 1 9.01 0.01 . 1 . . . . . . . . 4435 1 39 . 1 1 7 7 GLY HA2 H 1 4.29 0.01 . 1 . . . . . . . . 4435 1 40 . 1 1 7 7 GLY HA3 H 1 3.52 0.01 . 1 . . . . . . . . 4435 1 41 . 1 1 8 8 ALA H H 1 7.64 0.01 . 1 . . . . . . . . 4435 1 42 . 1 1 8 8 ALA HA H 1 4.43 0.01 . 1 . . . . . . . . 4435 1 43 . 1 1 8 8 ALA HB1 H 1 2.03 0.01 . 1 . . . . . . . . 4435 1 44 . 1 1 8 8 ALA HB2 H 1 2.03 0.01 . 1 . . . . . . . . 4435 1 45 . 1 1 8 8 ALA HB3 H 1 2.03 0.01 . 1 . . . . . . . . 4435 1 46 . 1 1 9 9 LYS H H 1 8.49 0.01 . 1 . . . . . . . . 4435 1 47 . 1 1 9 9 LYS HA H 1 4.03 0.01 . 1 . . . . . . . . 4435 1 48 . 1 1 9 9 LYS HB2 H 1 1.63 0.01 . 1 . . . . . . . . 4435 1 49 . 1 1 9 9 LYS HB3 H 1 1.63 0.01 . 1 . . . . . . . . 4435 1 50 . 1 1 9 9 LYS HG2 H 1 1.01 0.01 . 1 . . . . . . . . 4435 1 51 . 1 1 9 9 LYS HG3 H 1 1.01 0.01 . 1 . . . . . . . . 4435 1 52 . 1 1 9 9 LYS HD2 H 1 1.60 0.01 . 2 . . . . . . . . 4435 1 53 . 1 1 9 9 LYS HD3 H 1 1.34 0.01 . 2 . . . . . . . . 4435 1 54 . 1 1 9 9 LYS HE2 H 1 2.93 0.01 . 1 . . . . . . . . 4435 1 55 . 1 1 9 9 LYS HE3 H 1 2.93 0.01 . 1 . . . . . . . . 4435 1 56 . 1 1 10 10 ILE H H 1 8.82 0.01 . 1 . . . . . . . . 4435 1 57 . 1 1 10 10 ILE HA H 1 2.95 0.01 . 1 . . . . . . . . 4435 1 58 . 1 1 10 10 ILE HB H 1 0.70 0.01 . 1 . . . . . . . . 4435 1 59 . 1 1 10 10 ILE HG21 H 1 -0.10 0.01 . 1 . . . . . . . . 4435 1 60 . 1 1 10 10 ILE HG22 H 1 -0.10 0.01 . 1 . . . . . . . . 4435 1 61 . 1 1 10 10 ILE HG23 H 1 -0.10 0.01 . 1 . . . . . . . . 4435 1 62 . 1 1 10 10 ILE HG12 H 1 0.38 0.01 . 2 . . . . . . . . 4435 1 63 . 1 1 10 10 ILE HG13 H 1 -0.21 0.01 . 2 . . . . . . . . 4435 1 64 . 1 1 10 10 ILE HD11 H 1 -1.23 0.01 . 1 . . . . . . . . 4435 1 65 . 1 1 10 10 ILE HD12 H 1 -1.23 0.01 . 1 . . . . . . . . 4435 1 66 . 1 1 10 10 ILE HD13 H 1 -1.23 0.01 . 1 . . . . . . . . 4435 1 67 . 1 1 11 11 ASP H H 1 7.36 0.01 . 1 . . . . . . . . 4435 1 68 . 1 1 11 11 ASP HA H 1 4.93 0.01 . 1 . . . . . . . . 4435 1 69 . 1 1 11 11 ASP HB2 H 1 2.10 0.01 . 1 . . . . . . . . 4435 1 70 . 1 1 11 11 ASP HB3 H 1 2.33 0.01 . 1 . . . . . . . . 4435 1 71 . 1 1 12 12 PHE H H 1 9.91 0.01 . 1 . . . . . . . . 4435 1 72 . 1 1 12 12 PHE HA H 1 4.65 0.01 . 1 . . . . . . . . 4435 1 73 . 1 1 12 12 PHE HB2 H 1 2.69 0.01 . 1 . . . . . . . . 4435 1 74 . 1 1 12 12 PHE HB3 H 1 3.34 0.01 . 1 . . . . . . . . 4435 1 75 . 1 1 12 12 PHE HD1 H 1 6.72 0.01 . 1 . . . . . . . . 4435 1 76 . 1 1 12 12 PHE HD2 H 1 6.72 0.01 . 1 . . . . . . . . 4435 1 77 . 1 1 12 12 PHE HE1 H 1 6.58 0.01 . 1 . . . . . . . . 4435 1 78 . 1 1 12 12 PHE HE2 H 1 6.58 0.01 . 1 . . . . . . . . 4435 1 79 . 1 1 12 12 PHE HZ H 1 6.84 0.01 . 1 . . . . . . . . 4435 1 80 . 1 1 13 13 ILE H H 1 9.98 0.01 . 1 . . . . . . . . 4435 1 81 . 1 1 13 13 ILE HA H 1 4.53 0.01 . 1 . . . . . . . . 4435 1 82 . 1 1 13 13 ILE HB H 1 2.67 0.01 . 1 . . . . . . . . 4435 1 83 . 1 1 13 13 ILE HG21 H 1 1.36 0.01 . 1 . . . . . . . . 4435 1 84 . 1 1 13 13 ILE HG22 H 1 1.36 0.01 . 1 . . . . . . . . 4435 1 85 . 1 1 13 13 ILE HG23 H 1 1.36 0.01 . 1 . . . . . . . . 4435 1 86 . 1 1 13 13 ILE HG12 H 1 2.01 0.01 . 2 . . . . . . . . 4435 1 87 . 1 1 13 13 ILE HG13 H 1 2.61 0.01 . 2 . . . . . . . . 4435 1 88 . 1 1 13 13 ILE HD11 H 1 2.35 0.01 . 1 . . . . . . . . 4435 1 89 . 1 1 13 13 ILE HD12 H 1 2.35 0.01 . 1 . . . . . . . . 4435 1 90 . 1 1 13 13 ILE HD13 H 1 2.35 0.01 . 1 . . . . . . . . 4435 1 91 . 1 1 14 14 ALA H H 1 9.31 0.01 . 1 . . . . . . . . 4435 1 92 . 1 1 14 14 ALA HA H 1 4.67 0.01 . 1 . . . . . . . . 4435 1 93 . 1 1 14 14 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . 4435 1 94 . 1 1 14 14 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . 4435 1 95 . 1 1 14 14 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4435 1 96 . 1 1 15 15 GLY H H 1 8.41 0.01 . 1 . . . . . . . . 4435 1 97 . 1 1 15 15 GLY HA2 H 1 4.21 0.01 . 2 . . . . . . . . 4435 1 98 . 1 1 15 15 GLY HA3 H 1 4.08 0.01 . 2 . . . . . . . . 4435 1 99 . 1 1 16 16 GLY H H 1 8.57 0.01 . 1 . . . . . . . . 4435 1 100 . 1 1 16 16 GLY HA2 H 1 4.08 0.01 . 2 . . . . . . . . 4435 1 101 . 1 1 16 16 GLY HA3 H 1 3.77 0.01 . 2 . . . . . . . . 4435 1 102 . 1 1 17 17 GLU H H 1 7.82 0.01 . 1 . . . . . . . . 4435 1 103 . 1 1 17 17 GLU HA H 1 4.09 0.01 . 1 . . . . . . . . 4435 1 104 . 1 1 17 17 GLU HB2 H 1 2.04 0.01 . 1 . . . . . . . . 4435 1 105 . 1 1 17 17 GLU HB3 H 1 2.04 0.01 . 1 . . . . . . . . 4435 1 106 . 1 1 17 17 GLU HG2 H 1 2.90 0.01 . 1 . . . . . . . . 4435 1 107 . 1 1 17 17 GLU HG3 H 1 2.90 0.01 . 1 . . . . . . . . 4435 1 108 . 1 1 18 18 LYS H H 1 7.82 0.01 . 1 . . . . . . . . 4435 1 109 . 1 1 18 18 LYS HA H 1 4.53 0.01 . 1 . . . . . . . . 4435 1 110 . 1 1 18 18 LYS HB2 H 1 1.87 0.01 . 1 . . . . . . . . 4435 1 111 . 1 1 18 18 LYS HB3 H 1 1.87 0.01 . 1 . . . . . . . . 4435 1 112 . 1 1 18 18 LYS HG2 H 1 1.53 0.01 . 1 . . . . . . . . 4435 1 113 . 1 1 18 18 LYS HG3 H 1 1.53 0.01 . 1 . . . . . . . . 4435 1 114 . 1 1 18 18 LYS HD2 H 1 1.31 0.01 . 1 . . . . . . . . 4435 1 115 . 1 1 18 18 LYS HD3 H 1 1.31 0.01 . 1 . . . . . . . . 4435 1 116 . 1 1 18 18 LYS HE2 H 1 2.95 0.01 . 1 . . . . . . . . 4435 1 117 . 1 1 18 18 LYS HE3 H 1 2.95 0.01 . 1 . . . . . . . . 4435 1 118 . 1 1 19 19 ASN H H 1 7.55 0.01 . 1 . . . . . . . . 4435 1 119 . 1 1 19 19 ASN HA H 1 4.53 0.01 . 1 . . . . . . . . 4435 1 120 . 1 1 19 19 ASN HB2 H 1 2.71 0.01 . 1 . . . . . . . . 4435 1 121 . 1 1 19 19 ASN HB3 H 1 3.21 0.01 . 1 . . . . . . . . 4435 1 122 . 1 1 19 19 ASN HD21 H 1 7.92 0.01 . 1 . . . . . . . . 4435 1 123 . 1 1 19 19 ASN HD22 H 1 8.76 0.01 . 1 . . . . . . . . 4435 1 124 . 1 1 20 20 LEU H H 1 10.15 0.01 . 1 . . . . . . . . 4435 1 125 . 1 1 20 20 LEU HA H 1 5.50 0.01 . 1 . . . . . . . . 4435 1 126 . 1 1 20 20 LEU HB2 H 1 2.70 0.01 . 1 . . . . . . . . 4435 1 127 . 1 1 20 20 LEU HB3 H 1 2.70 0.01 . 1 . . . . . . . . 4435 1 128 . 1 1 20 20 LEU HG H 1 2.02 0.01 . 1 . . . . . . . . 4435 1 129 . 1 1 20 20 LEU HD11 H 1 2.27 0.01 . 2 . . . . . . . . 4435 1 130 . 1 1 20 20 LEU HD12 H 1 2.27 0.01 . 2 . . . . . . . . 4435 1 131 . 1 1 20 20 LEU HD13 H 1 2.27 0.01 . 2 . . . . . . . . 4435 1 132 . 1 1 21 21 THR H H 1 9.09 0.01 . 1 . . . . . . . . 4435 1 133 . 1 1 21 21 THR HA H 1 4.54 0.01 . 1 . . . . . . . . 4435 1 134 . 1 1 21 21 THR HB H 1 3.88 0.01 . 1 . . . . . . . . 4435 1 135 . 1 1 21 21 THR HG21 H 1 0.99 0.01 . 1 . . . . . . . . 4435 1 136 . 1 1 21 21 THR HG22 H 1 0.99 0.01 . 1 . . . . . . . . 4435 1 137 . 1 1 21 21 THR HG23 H 1 0.99 0.01 . 1 . . . . . . . . 4435 1 138 . 1 1 22 22 VAL H H 1 7.76 0.01 . 1 . . . . . . . . 4435 1 139 . 1 1 22 22 VAL HA H 1 4.42 0.01 . 1 . . . . . . . . 4435 1 140 . 1 1 22 22 VAL HB H 1 -0.54 0.01 . 1 . . . . . . . . 4435 1 141 . 1 1 22 22 VAL HG11 H 1 -1.06 0.01 . 1 . . . . . . . . 4435 1 142 . 1 1 22 22 VAL HG12 H 1 -1.06 0.01 . 1 . . . . . . . . 4435 1 143 . 1 1 22 22 VAL HG13 H 1 -1.06 0.01 . 1 . . . . . . . . 4435 1 144 . 1 1 22 22 VAL HG21 H 1 -1.75 0.01 . 1 . . . . . . . . 4435 1 145 . 1 1 22 22 VAL HG22 H 1 -1.75 0.01 . 1 . . . . . . . . 4435 1 146 . 1 1 22 22 VAL HG23 H 1 -1.75 0.01 . 1 . . . . . . . . 4435 1 147 . 1 1 23 23 VAL H H 1 7.99 0.01 . 1 . . . . . . . . 4435 1 148 . 1 1 23 23 VAL HA H 1 4.08 0.01 . 1 . . . . . . . . 4435 1 149 . 1 1 23 23 VAL HB H 1 1.50 0.01 . 1 . . . . . . . . 4435 1 150 . 1 1 23 23 VAL HG11 H 1 0.50 0.01 . 1 . . . . . . . . 4435 1 151 . 1 1 23 23 VAL HG12 H 1 0.50 0.01 . 1 . . . . . . . . 4435 1 152 . 1 1 23 23 VAL HG13 H 1 0.50 0.01 . 1 . . . . . . . . 4435 1 153 . 1 1 23 23 VAL HG21 H 1 0.71 0.01 . 1 . . . . . . . . 4435 1 154 . 1 1 23 23 VAL HG22 H 1 0.71 0.01 . 1 . . . . . . . . 4435 1 155 . 1 1 23 23 VAL HG23 H 1 0.71 0.01 . 1 . . . . . . . . 4435 1 156 . 1 1 24 24 PHE H H 1 9.12 0.01 . 1 . . . . . . . . 4435 1 157 . 1 1 24 24 PHE HA H 1 3.81 0.01 . 1 . . . . . . . . 4435 1 158 . 1 1 24 24 PHE HB2 H 1 2.13 0.01 . 2 . . . . . . . . 4435 1 159 . 1 1 24 24 PHE HB3 H 1 1.21 0.01 . 2 . . . . . . . . 4435 1 160 . 1 1 24 24 PHE HD1 H 1 7.46 0.01 . 2 . . . . . . . . 4435 1 161 . 1 1 24 24 PHE HD2 H 1 6.77 0.01 . 2 . . . . . . . . 4435 1 162 . 1 1 24 24 PHE HE1 H 1 7.53 0.01 . 2 . . . . . . . . 4435 1 163 . 1 1 24 24 PHE HE2 H 1 6.81 0.01 . 2 . . . . . . . . 4435 1 164 . 1 1 25 25 ASN H H 1 9.24 0.01 . 1 . . . . . . . . 4435 1 165 . 1 1 25 25 ASN HA H 1 6.21 0.01 . 1 . . . . . . . . 4435 1 166 . 1 1 25 25 ASN HB2 H 1 3.00 0.01 . 2 . . . . . . . . 4435 1 167 . 1 1 25 25 ASN HB3 H 1 2.92 0.01 . 2 . . . . . . . . 4435 1 168 . 1 1 25 25 ASN HD21 H 1 7.94 0.01 . 1 . . . . . . . . 4435 1 169 . 1 1 25 25 ASN HD22 H 1 5.96 0.01 . 1 . . . . . . . . 4435 1 170 . 1 1 26 26 HIS H H 1 11.67 0.01 . 1 . . . . . . . . 4435 1 171 . 1 1 26 26 HIS HA H 1 8.67 0.01 . 1 . . . . . . . . 4435 1 172 . 1 1 26 26 HIS HB2 H 1 10.94 0.01 . 1 . . . . . . . . 4435 1 173 . 1 1 26 26 HIS HB3 H 1 8.66 0.01 . 1 . . . . . . . . 4435 1 174 . 1 1 27 27 SER H H 1 11.62 0.01 . 1 . . . . . . . . 4435 1 175 . 1 1 27 27 SER HA H 1 5.48 0.01 . 1 . . . . . . . . 4435 1 176 . 1 1 27 27 SER HB2 H 1 4.48 0.01 . 1 . . . . . . . . 4435 1 177 . 1 1 27 27 SER HB3 H 1 4.91 0.01 . 1 . . . . . . . . 4435 1 178 . 1 1 28 28 THR H H 1 7.96 0.01 . 1 . . . . . . . . 4435 1 179 . 1 1 28 28 THR HA H 1 4.54 0.01 . 1 . . . . . . . . 4435 1 180 . 1 1 28 28 THR HB H 1 2.98 0.01 . 1 . . . . . . . . 4435 1 181 . 1 1 28 28 THR HG21 H 1 -0.02 0.01 . 1 . . . . . . . . 4435 1 182 . 1 1 28 28 THR HG22 H 1 -0.02 0.01 . 1 . . . . . . . . 4435 1 183 . 1 1 28 28 THR HG23 H 1 -0.02 0.01 . 1 . . . . . . . . 4435 1 184 . 1 1 29 29 HIS H H 1 10.28 0.01 . 1 . . . . . . . . 4435 1 185 . 1 1 29 29 HIS HA H 1 7.42 0.01 . 1 . . . . . . . . 4435 1 186 . 1 1 29 29 HIS HB2 H 1 10.15 0.01 . 2 . . . . . . . . 4435 1 187 . 1 1 29 29 HIS HB3 H 1 9.17 0.01 . 2 . . . . . . . . 4435 1 188 . 1 1 30 30 LYS H H 1 8.53 0.01 . 1 . . . . . . . . 4435 1 189 . 1 1 30 30 LYS HA H 1 5.50 0.01 . 1 . . . . . . . . 4435 1 190 . 1 1 30 30 LYS HB2 H 1 2.80 0.01 . 1 . . . . . . . . 4435 1 191 . 1 1 30 30 LYS HB3 H 1 2.80 0.01 . 1 . . . . . . . . 4435 1 192 . 1 1 30 30 LYS HG2 H 1 2.70 0.01 . 2 . . . . . . . . 4435 1 193 . 1 1 30 30 LYS HG3 H 1 2.02 0.01 . 2 . . . . . . . . 4435 1 194 . 1 1 30 30 LYS HD2 H 1 2.18 0.01 . 1 . . . . . . . . 4435 1 195 . 1 1 30 30 LYS HD3 H 1 2.18 0.01 . 1 . . . . . . . . 4435 1 196 . 1 1 30 30 LYS HE2 H 1 3.37 0.01 . 1 . . . . . . . . 4435 1 197 . 1 1 30 30 LYS HE3 H 1 3.37 0.01 . 1 . . . . . . . . 4435 1 198 . 1 1 31 31 ASP H H 1 9.36 0.01 . 1 . . . . . . . . 4435 1 199 . 1 1 31 31 ASP HA H 1 5.11 0.01 . 1 . . . . . . . . 4435 1 200 . 1 1 31 31 ASP HB2 H 1 3.16 0.01 . 1 . . . . . . . . 4435 1 201 . 1 1 31 31 ASP HB3 H 1 2.94 0.01 . 1 . . . . . . . . 4435 1 202 . 1 1 32 32 VAL H H 1 8.54 0.01 . 1 . . . . . . . . 4435 1 203 . 1 1 32 32 VAL HA H 1 4.12 0.01 . 1 . . . . . . . . 4435 1 204 . 1 1 32 32 VAL HB H 1 2.78 0.01 . 1 . . . . . . . . 4435 1 205 . 1 1 32 32 VAL HG11 H 1 0.37 0.01 . 1 . . . . . . . . 4435 1 206 . 1 1 32 32 VAL HG12 H 1 0.37 0.01 . 1 . . . . . . . . 4435 1 207 . 1 1 32 32 VAL HG13 H 1 0.37 0.01 . 1 . . . . . . . . 4435 1 208 . 1 1 32 32 VAL HG21 H 1 0.61 0.01 . 1 . . . . . . . . 4435 1 209 . 1 1 32 32 VAL HG22 H 1 0.61 0.01 . 1 . . . . . . . . 4435 1 210 . 1 1 32 32 VAL HG23 H 1 0.61 0.01 . 1 . . . . . . . . 4435 1 211 . 1 1 33 33 LYS H H 1 8.64 0.01 . 1 . . . . . . . . 4435 1 212 . 1 1 33 33 LYS HA H 1 4.54 0.01 . 1 . . . . . . . . 4435 1 213 . 1 1 33 33 LYS HB2 H 1 1.89 0.01 . 1 . . . . . . . . 4435 1 214 . 1 1 33 33 LYS HB3 H 1 2.12 0.01 . 1 . . . . . . . . 4435 1 215 . 1 1 33 33 LYS HG2 H 1 1.75 0.01 . 1 . . . . . . . . 4435 1 216 . 1 1 33 33 LYS HG3 H 1 1.75 0.01 . 1 . . . . . . . . 4435 1 217 . 1 1 33 33 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . 4435 1 218 . 1 1 33 33 LYS HD3 H 1 1.68 0.01 . 1 . . . . . . . . 4435 1 219 . 1 1 33 33 LYS HE2 H 1 3.21 0.01 . 2 . . . . . . . . 4435 1 220 . 1 1 33 33 LYS HE3 H 1 3.20 0.01 . 2 . . . . . . . . 4435 1 221 . 1 1 34 34 CYS H H 1 8.43 0.01 . 1 . . . . . . . . 4435 1 222 . 1 1 34 34 CYS HA H 1 4.97 0.01 . 1 . . . . . . . . 4435 1 223 . 1 1 34 34 CYS HB2 H 1 2.98 0.01 . 2 . . . . . . . . 4435 1 224 . 1 1 34 34 CYS HB3 H 1 2.70 0.01 . 2 . . . . . . . . 4435 1 225 . 1 1 35 35 ASP H H 1 8.93 0.01 . 1 . . . . . . . . 4435 1 226 . 1 1 35 35 ASP HA H 1 5.77 0.01 . 1 . . . . . . . . 4435 1 227 . 1 1 35 35 ASP HB2 H 1 3.92 0.01 . 1 . . . . . . . . 4435 1 228 . 1 1 35 35 ASP HB3 H 1 3.35 0.01 . 1 . . . . . . . . 4435 1 229 . 1 1 36 36 ASP H H 1 8.11 0.01 . 1 . . . . . . . . 4435 1 230 . 1 1 36 36 ASP HA H 1 4.98 0.01 . 1 . . . . . . . . 4435 1 231 . 1 1 36 36 ASP HB2 H 1 1.58 0.01 . 1 . . . . . . . . 4435 1 232 . 1 1 36 36 ASP HB3 H 1 2.38 0.01 . 1 . . . . . . . . 4435 1 233 . 1 1 37 37 CYS H H 1 6.82 0.01 . 1 . . . . . . . . 4435 1 234 . 1 1 37 37 CYS HA H 1 2.29 0.01 . 1 . . . . . . . . 4435 1 235 . 1 1 37 37 CYS HB2 H 1 1.26 0.01 . 1 . . . . . . . . 4435 1 236 . 1 1 37 37 CYS HB3 H 1 -2.84 0.01 . 1 . . . . . . . . 4435 1 237 . 1 1 38 38 HIS H H 1 10.57 0.01 . 1 . . . . . . . . 4435 1 238 . 1 1 38 38 HIS HA H 1 6.65 0.01 . 1 . . . . . . . . 4435 1 239 . 1 1 38 38 HIS HB2 H 1 6.42 0.01 . 2 . . . . . . . . 4435 1 240 . 1 1 38 38 HIS HB3 H 1 12.95 0.01 . 2 . . . . . . . . 4435 1 241 . 1 1 39 39 HIS H H 1 11.22 0.01 . 1 . . . . . . . . 4435 1 242 . 1 1 39 39 HIS HA H 1 8.42 0.01 . 1 . . . . . . . . 4435 1 243 . 1 1 39 39 HIS HB2 H 1 9.24 0.01 . 2 . . . . . . . . 4435 1 244 . 1 1 39 39 HIS HB3 H 1 8.77 0.01 . 2 . . . . . . . . 4435 1 245 . 1 1 40 40 GLN H H 1 13.17 0.01 . 1 . . . . . . . . 4435 1 246 . 1 1 40 40 GLN HA H 1 7.43 0.01 . 1 . . . . . . . . 4435 1 247 . 1 1 40 40 GLN HB2 H 1 3.42 0.01 . 2 . . . . . . . . 4435 1 248 . 1 1 40 40 GLN HB3 H 1 4.05 0.01 . 2 . . . . . . . . 4435 1 249 . 1 1 40 40 GLN HG2 H 1 2.80 0.01 . 2 . . . . . . . . 4435 1 250 . 1 1 40 40 GLN HG3 H 1 2.17 0.01 . 2 . . . . . . . . 4435 1 251 . 1 1 41 41 PRO HA H 1 5.05 0.01 . 1 . . . . . . . . 4435 1 252 . 1 1 41 41 PRO HB2 H 1 2.32 0.01 . 1 . . . . . . . . 4435 1 253 . 1 1 41 41 PRO HB3 H 1 2.86 0.01 . 1 . . . . . . . . 4435 1 254 . 1 1 41 41 PRO HG2 H 1 2.68 0.01 . 2 . . . . . . . . 4435 1 255 . 1 1 41 41 PRO HG3 H 1 2.59 0.01 . 2 . . . . . . . . 4435 1 256 . 1 1 41 41 PRO HD2 H 1 5.62 0.01 . 2 . . . . . . . . 4435 1 257 . 1 1 41 41 PRO HD3 H 1 4.48 0.01 . 2 . . . . . . . . 4435 1 258 . 1 1 42 42 GLY H H 1 8.78 0.01 . 1 . . . . . . . . 4435 1 259 . 1 1 42 42 GLY HA2 H 1 4.82 0.01 . 2 . . . . . . . . 4435 1 260 . 1 1 42 42 GLY HA3 H 1 4.03 0.01 . 2 . . . . . . . . 4435 1 261 . 1 1 43 43 ASP H H 1 8.82 0.01 . 1 . . . . . . . . 4435 1 262 . 1 1 43 43 ASP HA H 1 2.85 0.01 . 1 . . . . . . . . 4435 1 263 . 1 1 44 44 LYS H H 1 8.65 0.01 . 1 . . . . . . . . 4435 1 264 . 1 1 44 44 LYS HA H 1 4.86 0.01 . 1 . . . . . . . . 4435 1 265 . 1 1 44 44 LYS HB2 H 1 2.44 0.01 . 2 . . . . . . . . 4435 1 266 . 1 1 44 44 LYS HB3 H 1 1.72 0.01 . 2 . . . . . . . . 4435 1 267 . 1 1 44 44 LYS HG2 H 1 1.86 0.01 . 2 . . . . . . . . 4435 1 268 . 1 1 44 44 LYS HG3 H 1 1.63 0.01 . 2 . . . . . . . . 4435 1 269 . 1 1 44 44 LYS HD2 H 1 1.59 0.01 . 1 . . . . . . . . 4435 1 270 . 1 1 44 44 LYS HD3 H 1 1.59 0.01 . 1 . . . . . . . . 4435 1 271 . 1 1 44 44 LYS HE2 H 1 3.11 0.01 . 1 . . . . . . . . 4435 1 272 . 1 1 44 44 LYS HE3 H 1 3.11 0.01 . 1 . . . . . . . . 4435 1 273 . 1 1 45 45 GLN H H 1 7.99 0.01 . 1 . . . . . . . . 4435 1 274 . 1 1 45 45 GLN HA H 1 5.30 0.01 . 1 . . . . . . . . 4435 1 275 . 1 1 45 45 GLN HB2 H 1 3.22 0.01 . 1 . . . . . . . . 4435 1 276 . 1 1 45 45 GLN HB3 H 1 2.34 0.01 . 1 . . . . . . . . 4435 1 277 . 1 1 45 45 GLN HG2 H 1 3.42 0.01 . 2 . . . . . . . . 4435 1 278 . 1 1 45 45 GLN HG3 H 1 2.36 0.01 . 2 . . . . . . . . 4435 1 279 . 1 1 45 45 GLN HE21 H 1 7.77 0.01 . 2 . . . . . . . . 4435 1 280 . 1 1 45 45 GLN HE22 H 1 8.46 0.01 . 2 . . . . . . . . 4435 1 281 . 1 1 46 46 TYR H H 1 9.43 0.01 . 1 . . . . . . . . 4435 1 282 . 1 1 46 46 TYR HA H 1 6.66 0.01 . 1 . . . . . . . . 4435 1 283 . 1 1 46 46 TYR HB2 H 1 2.66 0.01 . 1 . . . . . . . . 4435 1 284 . 1 1 46 46 TYR HB3 H 1 3.33 0.01 . 1 . . . . . . . . 4435 1 285 . 1 1 46 46 TYR HD1 H 1 6.33 0.01 . 1 . . . . . . . . 4435 1 286 . 1 1 46 46 TYR HD2 H 1 6.33 0.01 . 1 . . . . . . . . 4435 1 287 . 1 1 46 46 TYR HE1 H 1 5.29 0.01 . 1 . . . . . . . . 4435 1 288 . 1 1 46 46 TYR HE2 H 1 5.29 0.01 . 1 . . . . . . . . 4435 1 289 . 1 1 47 47 ALA H H 1 8.13 0.01 . 1 . . . . . . . . 4435 1 290 . 1 1 47 47 ALA HA H 1 4.85 0.01 . 1 . . . . . . . . 4435 1 291 . 1 1 47 47 ALA HB1 H 1 1.95 0.01 . 1 . . . . . . . . 4435 1 292 . 1 1 47 47 ALA HB2 H 1 1.95 0.01 . 1 . . . . . . . . 4435 1 293 . 1 1 47 47 ALA HB3 H 1 1.95 0.01 . 1 . . . . . . . . 4435 1 294 . 1 1 48 48 GLY H H 1 8.91 0.01 . 1 . . . . . . . . 4435 1 295 . 1 1 48 48 GLY HA2 H 1 4.18 0.01 . 1 . . . . . . . . 4435 1 296 . 1 1 48 48 GLY HA3 H 1 3.76 0.01 . 1 . . . . . . . . 4435 1 297 . 1 1 49 49 CYS H H 1 7.25 0.01 . 1 . . . . . . . . 4435 1 298 . 1 1 49 49 CYS HA H 1 3.10 0.01 . 1 . . . . . . . . 4435 1 299 . 1 1 49 49 CYS HB2 H 1 0.80 0.01 . 2 . . . . . . . . 4435 1 300 . 1 1 49 49 CYS HB3 H 1 0.68 0.01 . 2 . . . . . . . . 4435 1 301 . 1 1 50 50 THR H H 1 7.76 0.01 . 1 . . . . . . . . 4435 1 302 . 1 1 50 50 THR HA H 1 5.29 0.01 . 1 . . . . . . . . 4435 1 303 . 1 1 50 50 THR HB H 1 4.59 0.01 . 1 . . . . . . . . 4435 1 304 . 1 1 50 50 THR HG21 H 1 4.17 0.01 . 1 . . . . . . . . 4435 1 305 . 1 1 50 50 THR HG22 H 1 4.17 0.01 . 1 . . . . . . . . 4435 1 306 . 1 1 50 50 THR HG23 H 1 4.17 0.01 . 1 . . . . . . . . 4435 1 307 . 1 1 51 51 THR H H 1 7.39 0.01 . 1 . . . . . . . . 4435 1 308 . 1 1 51 51 THR HA H 1 4.21 0.01 . 1 . . . . . . . . 4435 1 309 . 1 1 51 51 THR HB H 1 4.45 0.01 . 1 . . . . . . . . 4435 1 310 . 1 1 51 51 THR HG21 H 1 1.62 0.01 . 1 . . . . . . . . 4435 1 311 . 1 1 51 51 THR HG22 H 1 1.62 0.01 . 1 . . . . . . . . 4435 1 312 . 1 1 51 51 THR HG23 H 1 1.62 0.01 . 1 . . . . . . . . 4435 1 313 . 1 1 51 51 THR HG1 H 1 6.36 0.01 . 1 . . . . . . . . 4435 1 314 . 1 1 52 52 ASP H H 1 8.51 0.01 . 1 . . . . . . . . 4435 1 315 . 1 1 52 52 ASP HA H 1 4.46 0.01 . 1 . . . . . . . . 4435 1 316 . 1 1 52 52 ASP HB2 H 1 2.78 0.01 . 2 . . . . . . . . 4435 1 317 . 1 1 52 52 ASP HB3 H 1 2.74 0.01 . 2 . . . . . . . . 4435 1 318 . 1 1 53 53 GLY H H 1 7.56 0.01 . 1 . . . . . . . . 4435 1 319 . 1 1 53 53 GLY HA2 H 1 4.12 0.01 . 1 . . . . . . . . 4435 1 320 . 1 1 53 53 GLY HA3 H 1 3.52 0.01 . 1 . . . . . . . . 4435 1 321 . 1 1 54 54 CYS H H 1 8.67 0.01 . 1 . . . . . . . . 4435 1 322 . 1 1 54 54 CYS HA H 1 3.30 0.01 . 1 . . . . . . . . 4435 1 323 . 1 1 54 54 CYS HB2 H 1 5.09 0.01 . 2 . . . . . . . . 4435 1 324 . 1 1 54 54 CYS HB3 H 1 4.18 0.01 . 2 . . . . . . . . 4435 1 325 . 1 1 55 55 HIS H H 1 12.44 0.01 . 1 . . . . . . . . 4435 1 326 . 1 1 55 55 HIS HA H 1 9.61 0.01 . 1 . . . . . . . . 4435 1 327 . 1 1 55 55 HIS HB2 H 1 8.24 0.01 . 1 . . . . . . . . 4435 1 328 . 1 1 55 55 HIS HB3 H 1 13.86 0.01 . 1 . . . . . . . . 4435 1 329 . 1 1 56 56 ASN H H 1 9.34 0.01 . 1 . . . . . . . . 4435 1 330 . 1 1 56 56 ASN HA H 1 5.38 0.01 . 1 . . . . . . . . 4435 1 331 . 1 1 56 56 ASN HB2 H 1 3.56 0.01 . 2 . . . . . . . . 4435 1 332 . 1 1 56 56 ASN HB3 H 1 3.30 0.01 . 2 . . . . . . . . 4435 1 333 . 1 1 56 56 ASN HD21 H 1 8.12 0.01 . 1 . . . . . . . . 4435 1 334 . 1 1 56 56 ASN HD22 H 1 7.19 0.01 . 1 . . . . . . . . 4435 1 335 . 1 1 57 57 ILE H H 1 9.74 0.01 . 1 . . . . . . . . 4435 1 336 . 1 1 57 57 ILE HA H 1 4.90 0.01 . 1 . . . . . . . . 4435 1 337 . 1 1 57 57 ILE HB H 1 2.68 0.01 . 1 . . . . . . . . 4435 1 338 . 1 1 57 57 ILE HG21 H 1 1.71 0.01 . 1 . . . . . . . . 4435 1 339 . 1 1 57 57 ILE HG22 H 1 1.71 0.01 . 1 . . . . . . . . 4435 1 340 . 1 1 57 57 ILE HG23 H 1 1.71 0.01 . 1 . . . . . . . . 4435 1 341 . 1 1 57 57 ILE HG12 H 1 2.08 0.01 . 1 . . . . . . . . 4435 1 342 . 1 1 57 57 ILE HG13 H 1 2.08 0.01 . 1 . . . . . . . . 4435 1 343 . 1 1 57 57 ILE HD11 H 1 1.27 0.01 . 1 . . . . . . . . 4435 1 344 . 1 1 57 57 ILE HD12 H 1 1.27 0.01 . 1 . . . . . . . . 4435 1 345 . 1 1 57 57 ILE HD13 H 1 1.27 0.01 . 1 . . . . . . . . 4435 1 346 . 1 1 58 58 LEU H H 1 9.66 0.01 . 1 . . . . . . . . 4435 1 347 . 1 1 58 58 LEU HA H 1 5.37 0.01 . 1 . . . . . . . . 4435 1 348 . 1 1 58 58 LEU HB2 H 1 2.30 0.01 . 2 . . . . . . . . 4435 1 349 . 1 1 58 58 LEU HB3 H 1 2.29 0.01 . 2 . . . . . . . . 4435 1 350 . 1 1 58 58 LEU HG H 1 2.36 0.01 . 1 . . . . . . . . 4435 1 351 . 1 1 58 58 LEU HD11 H 1 1.46 0.01 . 1 . . . . . . . . 4435 1 352 . 1 1 58 58 LEU HD12 H 1 1.46 0.01 . 1 . . . . . . . . 4435 1 353 . 1 1 58 58 LEU HD13 H 1 1.46 0.01 . 1 . . . . . . . . 4435 1 354 . 1 1 58 58 LEU HD21 H 1 1.36 0.01 . 1 . . . . . . . . 4435 1 355 . 1 1 58 58 LEU HD22 H 1 1.36 0.01 . 1 . . . . . . . . 4435 1 356 . 1 1 58 58 LEU HD23 H 1 1.36 0.01 . 1 . . . . . . . . 4435 1 357 . 1 1 59 59 ASP H H 1 7.66 0.01 . 1 . . . . . . . . 4435 1 358 . 1 1 59 59 ASP HA H 1 5.15 0.01 . 1 . . . . . . . . 4435 1 359 . 1 1 59 59 ASP HB2 H 1 3.12 0.01 . 1 . . . . . . . . 4435 1 360 . 1 1 59 59 ASP HB3 H 1 3.12 0.01 . 1 . . . . . . . . 4435 1 361 . 1 1 60 60 LYS H H 1 9.32 0.01 . 1 . . . . . . . . 4435 1 362 . 1 1 60 60 LYS HA H 1 4.82 0.01 . 1 . . . . . . . . 4435 1 363 . 1 1 60 60 LYS HB2 H 1 1.97 0.01 . 2 . . . . . . . . 4435 1 364 . 1 1 60 60 LYS HB3 H 1 1.96 0.01 . 2 . . . . . . . . 4435 1 365 . 1 1 60 60 LYS HG2 H 1 1.87 0.01 . 1 . . . . . . . . 4435 1 366 . 1 1 60 60 LYS HG3 H 1 1.87 0.01 . 1 . . . . . . . . 4435 1 367 . 1 1 60 60 LYS HD2 H 1 1.31 0.01 . 1 . . . . . . . . 4435 1 368 . 1 1 60 60 LYS HD3 H 1 1.31 0.01 . 1 . . . . . . . . 4435 1 369 . 1 1 61 61 ALA H H 1 8.81 0.01 . 1 . . . . . . . . 4435 1 370 . 1 1 61 61 ALA HA H 1 4.55 0.01 . 1 . . . . . . . . 4435 1 371 . 1 1 61 61 ALA HB1 H 1 1.59 0.01 . 1 . . . . . . . . 4435 1 372 . 1 1 61 61 ALA HB2 H 1 1.59 0.01 . 1 . . . . . . . . 4435 1 373 . 1 1 61 61 ALA HB3 H 1 1.59 0.01 . 1 . . . . . . . . 4435 1 374 . 1 1 62 62 ASP H H 1 8.11 0.01 . 1 . . . . . . . . 4435 1 375 . 1 1 62 62 ASP HA H 1 4.85 0.01 . 1 . . . . . . . . 4435 1 376 . 1 1 62 62 ASP HB2 H 1 3.51 0.01 . 1 . . . . . . . . 4435 1 377 . 1 1 62 62 ASP HB3 H 1 2.96 0.01 . 1 . . . . . . . . 4435 1 378 . 1 1 63 63 LYS H H 1 9.27 0.01 . 1 . . . . . . . . 4435 1 379 . 1 1 63 63 LYS HA H 1 5.16 0.01 . 1 . . . . . . . . 4435 1 380 . 1 1 63 63 LYS HB2 H 1 1.97 0.01 . 2 . . . . . . . . 4435 1 381 . 1 1 63 63 LYS HB3 H 1 1.94 0.01 . 2 . . . . . . . . 4435 1 382 . 1 1 63 63 LYS HG2 H 1 1.87 0.01 . 2 . . . . . . . . 4435 1 383 . 1 1 63 63 LYS HG3 H 1 1.83 0.01 . 2 . . . . . . . . 4435 1 384 . 1 1 63 63 LYS HD2 H 1 2.52 0.01 . 1 . . . . . . . . 4435 1 385 . 1 1 63 63 LYS HD3 H 1 2.52 0.01 . 1 . . . . . . . . 4435 1 386 . 1 1 63 63 LYS HE2 H 1 3.30 0.01 . 1 . . . . . . . . 4435 1 387 . 1 1 63 63 LYS HE3 H 1 3.30 0.01 . 1 . . . . . . . . 4435 1 388 . 1 1 64 64 SER H H 1 9.30 0.01 . 1 . . . . . . . . 4435 1 389 . 1 1 64 64 SER HA H 1 4.81 0.01 . 1 . . . . . . . . 4435 1 390 . 1 1 64 64 SER HB2 H 1 4.39 0.01 . 1 . . . . . . . . 4435 1 391 . 1 1 64 64 SER HB3 H 1 4.39 0.01 . 1 . . . . . . . . 4435 1 392 . 1 1 65 65 VAL H H 1 8.62 0.01 . 1 . . . . . . . . 4435 1 393 . 1 1 65 65 VAL HA H 1 4.38 0.01 . 1 . . . . . . . . 4435 1 394 . 1 1 65 65 VAL HB H 1 1.20 0.01 . 1 . . . . . . . . 4435 1 395 . 1 1 65 65 VAL HG11 H 1 -0.35 0.01 . 2 . . . . . . . . 4435 1 396 . 1 1 65 65 VAL HG12 H 1 -0.35 0.01 . 2 . . . . . . . . 4435 1 397 . 1 1 65 65 VAL HG13 H 1 -0.35 0.01 . 2 . . . . . . . . 4435 1 398 . 1 1 65 65 VAL HG21 H 1 -0.06 0.01 . 2 . . . . . . . . 4435 1 399 . 1 1 65 65 VAL HG22 H 1 -0.06 0.01 . 2 . . . . . . . . 4435 1 400 . 1 1 65 65 VAL HG23 H 1 -0.06 0.01 . 2 . . . . . . . . 4435 1 401 . 1 1 66 66 ASN H H 1 8.24 0.01 . 1 . . . . . . . . 4435 1 402 . 1 1 66 66 ASN HA H 1 6.92 0.01 . 1 . . . . . . . . 4435 1 403 . 1 1 66 66 ASN HB2 H 1 3.03 0.01 . 2 . . . . . . . . 4435 1 404 . 1 1 66 66 ASN HB3 H 1 4.23 0.01 . 2 . . . . . . . . 4435 1 405 . 1 1 66 66 ASN HD21 H 1 8.13 0.01 . 1 . . . . . . . . 4435 1 406 . 1 1 66 66 ASN HD22 H 1 6.09 0.01 . 1 . . . . . . . . 4435 1 407 . 1 1 67 67 SER H H 1 9.15 0.01 . 1 . . . . . . . . 4435 1 408 . 1 1 67 67 SER HA H 1 6.17 0.01 . 1 . . . . . . . . 4435 1 409 . 1 1 67 67 SER HB2 H 1 5.66 0.01 . 2 . . . . . . . . 4435 1 410 . 1 1 67 67 SER HB3 H 1 5.52 0.01 . 2 . . . . . . . . 4435 1 411 . 1 1 68 68 TRP H H 1 9.97 0.01 . 1 . . . . . . . . 4435 1 412 . 1 1 68 68 TRP HA H 1 7.05 0.01 . 1 . . . . . . . . 4435 1 413 . 1 1 68 68 TRP HB2 H 1 5.35 0.01 . 1 . . . . . . . . 4435 1 414 . 1 1 68 68 TRP HB3 H 1 4.05 0.01 . 1 . . . . . . . . 4435 1 415 . 1 1 68 68 TRP HD1 H 1 7.52 0.01 . 1 . . . . . . . . 4435 1 416 . 1 1 68 68 TRP HE3 H 1 8.33 0.01 . 1 . . . . . . . . 4435 1 417 . 1 1 68 68 TRP HE1 H 1 9.83 0.01 . 1 . . . . . . . . 4435 1 418 . 1 1 68 68 TRP HZ3 H 1 4.25 0.01 . 1 . . . . . . . . 4435 1 419 . 1 1 68 68 TRP HZ2 H 1 5.60 0.01 . 1 . . . . . . . . 4435 1 420 . 1 1 68 68 TRP HH2 H 1 3.97 0.01 . 1 . . . . . . . . 4435 1 421 . 1 1 69 69 TYR H H 1 11.10 0.01 . 1 . . . . . . . . 4435 1 422 . 1 1 69 69 TYR HA H 1 6.46 0.01 . 1 . . . . . . . . 4435 1 423 . 1 1 69 69 TYR HB2 H 1 4.80 0.01 . 2 . . . . . . . . 4435 1 424 . 1 1 69 69 TYR HB3 H 1 4.63 0.01 . 2 . . . . . . . . 4435 1 425 . 1 1 69 69 TYR HD1 H 1 9.39 0.01 . 1 . . . . . . . . 4435 1 426 . 1 1 69 69 TYR HD2 H 1 9.39 0.01 . 1 . . . . . . . . 4435 1 427 . 1 1 69 69 TYR HE1 H 1 8.02 0.01 . 1 . . . . . . . . 4435 1 428 . 1 1 69 69 TYR HE2 H 1 8.02 0.01 . 1 . . . . . . . . 4435 1 429 . 1 1 70 70 LYS H H 1 9.59 0.01 . 1 . . . . . . . . 4435 1 430 . 1 1 70 70 LYS HA H 1 5.88 0.01 . 1 . . . . . . . . 4435 1 431 . 1 1 70 70 LYS HB2 H 1 3.52 0.01 . 2 . . . . . . . . 4435 1 432 . 1 1 70 70 LYS HB3 H 1 3.25 0.01 . 2 . . . . . . . . 4435 1 433 . 1 1 70 70 LYS HG2 H 1 2.47 0.01 . 1 . . . . . . . . 4435 1 434 . 1 1 70 70 LYS HG3 H 1 2.47 0.01 . 1 . . . . . . . . 4435 1 435 . 1 1 70 70 LYS HD2 H 1 2.28 0.01 . 1 . . . . . . . . 4435 1 436 . 1 1 70 70 LYS HD3 H 1 2.28 0.01 . 1 . . . . . . . . 4435 1 437 . 1 1 70 70 LYS HE2 H 1 3.38 0.01 . 1 . . . . . . . . 4435 1 438 . 1 1 70 70 LYS HE3 H 1 3.38 0.01 . 1 . . . . . . . . 4435 1 439 . 1 1 71 71 VAL H H 1 9.15 0.01 . 1 . . . . . . . . 4435 1 440 . 1 1 71 71 VAL HA H 1 4.42 0.01 . 1 . . . . . . . . 4435 1 441 . 1 1 71 71 VAL HB H 1 1.69 0.01 . 1 . . . . . . . . 4435 1 442 . 1 1 71 71 VAL HG11 H 1 2.44 0.01 . 2 . . . . . . . . 4435 1 443 . 1 1 71 71 VAL HG12 H 1 2.44 0.01 . 2 . . . . . . . . 4435 1 444 . 1 1 71 71 VAL HG13 H 1 2.44 0.01 . 2 . . . . . . . . 4435 1 445 . 1 1 72 72 VAL H H 1 7.65 0.01 . 1 . . . . . . . . 4435 1 446 . 1 1 72 72 VAL HA H 1 2.38 0.01 . 1 . . . . . . . . 4435 1 447 . 1 1 72 72 VAL HB H 1 2.82 0.01 . 1 . . . . . . . . 4435 1 448 . 1 1 72 72 VAL HG11 H 1 -4.16 0.01 . 1 . . . . . . . . 4435 1 449 . 1 1 72 72 VAL HG12 H 1 -4.16 0.01 . 1 . . . . . . . . 4435 1 450 . 1 1 72 72 VAL HG13 H 1 -4.16 0.01 . 1 . . . . . . . . 4435 1 451 . 1 1 72 72 VAL HG21 H 1 -2.07 0.01 . 1 . . . . . . . . 4435 1 452 . 1 1 72 72 VAL HG22 H 1 -2.07 0.01 . 1 . . . . . . . . 4435 1 453 . 1 1 72 72 VAL HG23 H 1 -2.07 0.01 . 1 . . . . . . . . 4435 1 454 . 1 1 73 73 HIS H H 1 10.16 0.01 . 1 . . . . . . . . 4435 1 455 . 1 1 73 73 HIS HA H 1 5.88 0.01 . 1 . . . . . . . . 4435 1 456 . 1 1 73 73 HIS HB2 H 1 8.98 0.01 . 2 . . . . . . . . 4435 1 457 . 1 1 73 73 HIS HB3 H 1 8.41 0.01 . 2 . . . . . . . . 4435 1 458 . 1 1 74 74 ASP H H 1 9.50 0.01 . 1 . . . . . . . . 4435 1 459 . 1 1 74 74 ASP HA H 1 5.16 0.01 . 1 . . . . . . . . 4435 1 460 . 1 1 74 74 ASP HB2 H 1 3.53 0.01 . 2 . . . . . . . . 4435 1 461 . 1 1 74 74 ASP HB3 H 1 3.13 0.01 . 2 . . . . . . . . 4435 1 462 . 1 1 75 75 ALA H H 1 8.78 0.01 . 1 . . . . . . . . 4435 1 463 . 1 1 75 75 ALA HA H 1 3.94 0.01 . 1 . . . . . . . . 4435 1 464 . 1 1 75 75 ALA HB1 H 1 1.57 0.01 . 1 . . . . . . . . 4435 1 465 . 1 1 75 75 ALA HB2 H 1 1.57 0.01 . 1 . . . . . . . . 4435 1 466 . 1 1 75 75 ALA HB3 H 1 1.57 0.01 . 1 . . . . . . . . 4435 1 467 . 1 1 76 76 LYS H H 1 8.08 0.01 . 1 . . . . . . . . 4435 1 468 . 1 1 76 76 LYS HA H 1 4.32 0.01 . 1 . . . . . . . . 4435 1 469 . 1 1 76 76 LYS HB2 H 1 1.86 0.01 . 1 . . . . . . . . 4435 1 470 . 1 1 76 76 LYS HB3 H 1 1.86 0.01 . 1 . . . . . . . . 4435 1 471 . 1 1 76 76 LYS HG2 H 1 1.48 0.01 . 1 . . . . . . . . 4435 1 472 . 1 1 76 76 LYS HG3 H 1 1.48 0.01 . 1 . . . . . . . . 4435 1 473 . 1 1 76 76 LYS HD2 H 1 1.75 0.01 . 1 . . . . . . . . 4435 1 474 . 1 1 76 76 LYS HD3 H 1 1.75 0.01 . 1 . . . . . . . . 4435 1 475 . 1 1 76 76 LYS HE2 H 1 3.05 0.01 . 1 . . . . . . . . 4435 1 476 . 1 1 76 76 LYS HE3 H 1 3.05 0.01 . 1 . . . . . . . . 4435 1 477 . 1 1 77 77 GLY H H 1 8.12 0.01 . 1 . . . . . . . . 4435 1 478 . 1 1 77 77 GLY HA2 H 1 3.76 0.01 . 2 . . . . . . . . 4435 1 479 . 1 1 77 77 GLY HA3 H 1 3.71 0.01 . 2 . . . . . . . . 4435 1 480 . 1 1 78 78 GLY H H 1 7.40 0.01 . 1 . . . . . . . . 4435 1 481 . 1 1 78 78 GLY HA2 H 1 3.75 0.01 . 2 . . . . . . . . 4435 1 482 . 1 1 78 78 GLY HA3 H 1 4.23 0.01 . 2 . . . . . . . . 4435 1 483 . 1 1 79 79 ALA H H 1 9.17 0.01 . 1 . . . . . . . . 4435 1 484 . 1 1 79 79 ALA HA H 1 4.23 0.01 . 1 . . . . . . . . 4435 1 485 . 1 1 79 79 ALA HB1 H 1 1.67 0.01 . 1 . . . . . . . . 4435 1 486 . 1 1 79 79 ALA HB2 H 1 1.67 0.01 . 1 . . . . . . . . 4435 1 487 . 1 1 79 79 ALA HB3 H 1 1.67 0.01 . 1 . . . . . . . . 4435 1 488 . 1 1 80 80 LYS H H 1 7.48 0.01 . 1 . . . . . . . . 4435 1 489 . 1 1 80 80 LYS HA H 1 4.80 0.01 . 1 . . . . . . . . 4435 1 490 . 1 1 80 80 LYS HB2 H 1 1.82 0.01 . 1 . . . . . . . . 4435 1 491 . 1 1 80 80 LYS HB3 H 1 1.82 0.01 . 1 . . . . . . . . 4435 1 492 . 1 1 80 80 LYS HG2 H 1 3.11 0.01 . 1 . . . . . . . . 4435 1 493 . 1 1 80 80 LYS HG3 H 1 3.11 0.01 . 1 . . . . . . . . 4435 1 494 . 1 1 80 80 LYS HE2 H 1 4.05 0.01 . 2 . . . . . . . . 4435 1 495 . 1 1 80 80 LYS HE3 H 1 4.04 0.01 . 2 . . . . . . . . 4435 1 496 . 1 1 81 81 PRO HA H 1 3.49 0.01 . 1 . . . . . . . . 4435 1 497 . 1 1 81 81 PRO HB2 H 1 -0.22 0.01 . 1 . . . . . . . . 4435 1 498 . 1 1 81 81 PRO HB3 H 1 1.05 0.01 . 1 . . . . . . . . 4435 1 499 . 1 1 81 81 PRO HG2 H 1 0.76 0.01 . 2 . . . . . . . . 4435 1 500 . 1 1 81 81 PRO HG3 H 1 0.09 0.01 . 2 . . . . . . . . 4435 1 501 . 1 1 81 81 PRO HD2 H 1 3.12 0.01 . 2 . . . . . . . . 4435 1 502 . 1 1 81 81 PRO HD3 H 1 2.94 0.01 . 2 . . . . . . . . 4435 1 503 . 1 1 82 82 THR H H 1 7.31 0.01 . 1 . . . . . . . . 4435 1 504 . 1 1 82 82 THR HA H 1 2.56 0.01 . 1 . . . . . . . . 4435 1 505 . 1 1 82 82 THR HB H 1 3.44 0.01 . 1 . . . . . . . . 4435 1 506 . 1 1 82 82 THR HG21 H 1 0.93 0.01 . 1 . . . . . . . . 4435 1 507 . 1 1 82 82 THR HG22 H 1 0.93 0.01 . 1 . . . . . . . . 4435 1 508 . 1 1 82 82 THR HG23 H 1 0.93 0.01 . 1 . . . . . . . . 4435 1 509 . 1 1 82 82 THR HG1 H 1 5.64 0.01 . 1 . . . . . . . . 4435 1 510 . 1 1 83 83 CYS H H 1 5.16 0.01 . 1 . . . . . . . . 4435 1 511 . 1 1 83 83 CYS HA H 1 4.47 0.01 . 1 . . . . . . . . 4435 1 512 . 1 1 83 83 CYS HB2 H 1 3.95 0.01 . 2 . . . . . . . . 4435 1 513 . 1 1 83 83 CYS HB3 H 1 3.12 0.01 . 2 . . . . . . . . 4435 1 514 . 1 1 84 84 ILE H H 1 6.26 0.01 . 1 . . . . . . . . 4435 1 515 . 1 1 84 84 ILE HA H 1 4.33 0.01 . 1 . . . . . . . . 4435 1 516 . 1 1 84 84 ILE HB H 1 1.75 0.01 . 1 . . . . . . . . 4435 1 517 . 1 1 84 84 ILE HG21 H 1 1.16 0.01 . 1 . . . . . . . . 4435 1 518 . 1 1 84 84 ILE HG22 H 1 1.16 0.01 . 1 . . . . . . . . 4435 1 519 . 1 1 84 84 ILE HG23 H 1 1.16 0.01 . 1 . . . . . . . . 4435 1 520 . 1 1 84 84 ILE HG12 H 1 2.02 0.01 . 1 . . . . . . . . 4435 1 521 . 1 1 84 84 ILE HG13 H 1 2.02 0.01 . 1 . . . . . . . . 4435 1 522 . 1 1 84 84 ILE HD11 H 1 1.29 0.01 . 1 . . . . . . . . 4435 1 523 . 1 1 84 84 ILE HD12 H 1 1.29 0.01 . 1 . . . . . . . . 4435 1 524 . 1 1 84 84 ILE HD13 H 1 1.29 0.01 . 1 . . . . . . . . 4435 1 525 . 1 1 85 85 SER H H 1 8.47 0.01 . 1 . . . . . . . . 4435 1 526 . 1 1 85 85 SER HA H 1 3.77 0.01 . 1 . . . . . . . . 4435 1 527 . 1 1 85 85 SER HB2 H 1 3.56 0.01 . 1 . . . . . . . . 4435 1 528 . 1 1 85 85 SER HB3 H 1 3.29 0.01 . 1 . . . . . . . . 4435 1 529 . 1 1 85 85 SER HG H 1 5.21 0.01 . 1 . . . . . . . . 4435 1 530 . 1 1 86 86 CYS H H 1 6.26 0.01 . 1 . . . . . . . . 4435 1 531 . 1 1 86 86 CYS HA H 1 3.70 0.01 . 1 . . . . . . . . 4435 1 532 . 1 1 86 86 CYS HB2 H 1 0.46 0.01 . 2 . . . . . . . . 4435 1 533 . 1 1 86 86 CYS HB3 H 1 -1.66 0.01 . 2 . . . . . . . . 4435 1 534 . 1 1 87 87 HIS H H 1 7.93 0.01 . 1 . . . . . . . . 4435 1 535 . 1 1 87 87 HIS HA H 1 6.62 0.01 . 1 . . . . . . . . 4435 1 536 . 1 1 87 87 HIS HB2 H 1 19.49 0.01 . 1 . . . . . . . . 4435 1 537 . 1 1 87 87 HIS HB3 H 1 12.50 0.01 . 1 . . . . . . . . 4435 1 538 . 1 1 88 88 LYS H H 1 9.90 0.01 . 1 . . . . . . . . 4435 1 539 . 1 1 88 88 LYS HA H 1 4.43 0.01 . 1 . . . . . . . . 4435 1 540 . 1 1 88 88 LYS HB2 H 1 2.25 0.01 . 1 . . . . . . . . 4435 1 541 . 1 1 88 88 LYS HB3 H 1 2.25 0.01 . 1 . . . . . . . . 4435 1 542 . 1 1 88 88 LYS HG2 H 1 1.98 0.01 . 2 . . . . . . . . 4435 1 543 . 1 1 88 88 LYS HG3 H 1 1.76 0.01 . 2 . . . . . . . . 4435 1 544 . 1 1 88 88 LYS HD2 H 1 1.97 0.01 . 2 . . . . . . . . 4435 1 545 . 1 1 88 88 LYS HD3 H 1 1.75 0.01 . 2 . . . . . . . . 4435 1 546 . 1 1 88 88 LYS HE2 H 1 3.16 0.01 . 1 . . . . . . . . 4435 1 547 . 1 1 88 88 LYS HE3 H 1 3.16 0.01 . 1 . . . . . . . . 4435 1 548 . 1 1 89 89 ASP H H 1 7.51 0.01 . 1 . . . . . . . . 4435 1 549 . 1 1 89 89 ASP HA H 1 4.55 0.01 . 1 . . . . . . . . 4435 1 550 . 1 1 89 89 ASP HB2 H 1 2.76 0.01 . 1 . . . . . . . . 4435 1 551 . 1 1 89 89 ASP HB3 H 1 2.76 0.01 . 1 . . . . . . . . 4435 1 552 . 1 1 90 90 LYS H H 1 8.36 0.01 . 1 . . . . . . . . 4435 1 553 . 1 1 90 90 LYS HA H 1 4.33 0.01 . 1 . . . . . . . . 4435 1 554 . 1 1 90 90 LYS HB2 H 1 2.47 0.01 . 1 . . . . . . . . 4435 1 555 . 1 1 90 90 LYS HB3 H 1 2.47 0.01 . 1 . . . . . . . . 4435 1 556 . 1 1 90 90 LYS HG2 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1 557 . 1 1 90 90 LYS HG3 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1 558 . 1 1 90 90 LYS HD2 H 1 1.88 0.01 . 1 . . . . . . . . 4435 1 559 . 1 1 90 90 LYS HD3 H 1 1.88 0.01 . 1 . . . . . . . . 4435 1 560 . 1 1 90 90 LYS HE2 H 1 3.01 0.01 . 2 . . . . . . . . 4435 1 561 . 1 1 90 90 LYS HE3 H 1 3.00 0.01 . 2 . . . . . . . . 4435 1 562 . 1 1 91 91 ALA H H 1 8.85 0.01 . 1 . . . . . . . . 4435 1 563 . 1 1 91 91 ALA HA H 1 4.33 0.01 . 1 . . . . . . . . 4435 1 564 . 1 1 91 91 ALA HB1 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1 565 . 1 1 91 91 ALA HB2 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1 566 . 1 1 91 91 ALA HB3 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1 567 . 1 1 92 92 GLY H H 1 7.62 0.01 . 1 . . . . . . . . 4435 1 568 . 1 1 92 92 GLY HA2 H 1 3.96 0.01 . 1 . . . . . . . . 4435 1 569 . 1 1 92 92 GLY HA3 H 1 3.96 0.01 . 1 . . . . . . . . 4435 1 570 . 1 1 93 93 ASP H H 1 8.75 0.01 . 1 . . . . . . . . 4435 1 571 . 1 1 93 93 ASP HA H 1 4.87 0.01 . 1 . . . . . . . . 4435 1 572 . 1 1 93 93 ASP HB2 H 1 2.90 0.01 . 1 . . . . . . . . 4435 1 573 . 1 1 93 93 ASP HB3 H 1 2.65 0.01 . 1 . . . . . . . . 4435 1 574 . 1 1 94 94 ASP H H 1 7.89 0.01 . 1 . . . . . . . . 4435 1 575 . 1 1 94 94 ASP HA H 1 4.67 0.01 . 1 . . . . . . . . 4435 1 576 . 1 1 94 94 ASP HB2 H 1 3.34 0.01 . 1 . . . . . . . . 4435 1 577 . 1 1 94 94 ASP HB3 H 1 2.72 0.01 . 1 . . . . . . . . 4435 1 578 . 1 1 95 95 LYS H H 1 8.84 0.01 . 1 . . . . . . . . 4435 1 579 . 1 1 95 95 LYS HA H 1 3.94 0.01 . 1 . . . . . . . . 4435 1 580 . 1 1 95 95 LYS HB2 H 1 1.99 0.01 . 2 . . . . . . . . 4435 1 581 . 1 1 95 95 LYS HB3 H 1 1.98 0.01 . 2 . . . . . . . . 4435 1 582 . 1 1 95 95 LYS HG2 H 1 1.76 0.01 . 2 . . . . . . . . 4435 1 583 . 1 1 95 95 LYS HG3 H 1 1.75 0.01 . 2 . . . . . . . . 4435 1 584 . 1 1 95 95 LYS HD2 H 1 1.57 0.01 . 1 . . . . . . . . 4435 1 585 . 1 1 95 95 LYS HD3 H 1 1.57 0.01 . 1 . . . . . . . . 4435 1 586 . 1 1 96 96 GLU H H 1 8.30 0.01 . 1 . . . . . . . . 4435 1 587 . 1 1 96 96 GLU HA H 1 4.25 0.01 . 1 . . . . . . . . 4435 1 588 . 1 1 96 96 GLU HB2 H 1 2.18 0.01 . 2 . . . . . . . . 4435 1 589 . 1 1 96 96 GLU HB3 H 1 2.12 0.01 . 2 . . . . . . . . 4435 1 590 . 1 1 96 96 GLU HG2 H 1 2.37 0.01 . 2 . . . . . . . . 4435 1 591 . 1 1 96 96 GLU HG3 H 1 2.31 0.01 . 2 . . . . . . . . 4435 1 592 . 1 1 97 97 LEU H H 1 8.55 0.01 . 1 . . . . . . . . 4435 1 593 . 1 1 97 97 LEU HA H 1 4.16 0.01 . 1 . . . . . . . . 4435 1 594 . 1 1 97 97 LEU HB2 H 1 1.97 0.01 . 2 . . . . . . . . 4435 1 595 . 1 1 97 97 LEU HB3 H 1 1.58 0.01 . 2 . . . . . . . . 4435 1 596 . 1 1 97 97 LEU HG H 1 1.70 0.01 . 1 . . . . . . . . 4435 1 597 . 1 1 97 97 LEU HD11 H 1 0.90 0.01 . 1 . . . . . . . . 4435 1 598 . 1 1 97 97 LEU HD12 H 1 0.90 0.01 . 1 . . . . . . . . 4435 1 599 . 1 1 97 97 LEU HD13 H 1 0.90 0.01 . 1 . . . . . . . . 4435 1 600 . 1 1 97 97 LEU HD21 H 1 0.80 0.01 . 1 . . . . . . . . 4435 1 601 . 1 1 97 97 LEU HD22 H 1 0.80 0.01 . 1 . . . . . . . . 4435 1 602 . 1 1 97 97 LEU HD23 H 1 0.80 0.01 . 1 . . . . . . . . 4435 1 603 . 1 1 98 98 LYS H H 1 9.04 0.01 . 1 . . . . . . . . 4435 1 604 . 1 1 98 98 LYS HA H 1 4.08 0.01 . 1 . . . . . . . . 4435 1 605 . 1 1 98 98 LYS HB2 H 1 2.04 0.01 . 2 . . . . . . . . 4435 1 606 . 1 1 98 98 LYS HB3 H 1 1.68 0.01 . 2 . . . . . . . . 4435 1 607 . 1 1 98 98 LYS HG2 H 1 1.59 0.01 . 2 . . . . . . . . 4435 1 608 . 1 1 98 98 LYS HG3 H 1 1.55 0.01 . 2 . . . . . . . . 4435 1 609 . 1 1 98 98 LYS HD2 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1 610 . 1 1 98 98 LYS HD3 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1 611 . 1 1 98 98 LYS HE2 H 1 3.11 0.01 . 1 . . . . . . . . 4435 1 612 . 1 1 98 98 LYS HE3 H 1 3.11 0.01 . 1 . . . . . . . . 4435 1 613 . 1 1 99 99 LYS H H 1 7.88 0.01 . 1 . . . . . . . . 4435 1 614 . 1 1 99 99 LYS HA H 1 4.27 0.01 . 1 . . . . . . . . 4435 1 615 . 1 1 99 99 LYS HB2 H 1 2.12 0.01 . 1 . . . . . . . . 4435 1 616 . 1 1 99 99 LYS HB3 H 1 2.12 0.01 . 1 . . . . . . . . 4435 1 617 . 1 1 99 99 LYS HG2 H 1 1.73 0.01 . 1 . . . . . . . . 4435 1 618 . 1 1 99 99 LYS HG3 H 1 1.73 0.01 . 1 . . . . . . . . 4435 1 619 . 1 1 99 99 LYS HD2 H 1 1.58 0.01 . 1 . . . . . . . . 4435 1 620 . 1 1 99 99 LYS HD3 H 1 1.58 0.01 . 1 . . . . . . . . 4435 1 621 . 1 1 99 99 LYS HE2 H 1 3.15 0.01 . 1 . . . . . . . . 4435 1 622 . 1 1 99 99 LYS HE3 H 1 3.15 0.01 . 1 . . . . . . . . 4435 1 623 . 1 1 100 100 LYS H H 1 8.05 0.01 . 1 . . . . . . . . 4435 1 624 . 1 1 100 100 LYS HA H 1 4.29 0.01 . 1 . . . . . . . . 4435 1 625 . 1 1 100 100 LYS HB2 H 1 1.92 0.01 . 1 . . . . . . . . 4435 1 626 . 1 1 100 100 LYS HB3 H 1 1.92 0.01 . 1 . . . . . . . . 4435 1 627 . 1 1 100 100 LYS HG2 H 1 1.65 0.01 . 2 . . . . . . . . 4435 1 628 . 1 1 100 100 LYS HG3 H 1 1.27 0.01 . 2 . . . . . . . . 4435 1 629 . 1 1 100 100 LYS HD2 H 1 1.08 0.01 . 2 . . . . . . . . 4435 1 630 . 1 1 100 100 LYS HD3 H 1 0.67 0.01 . 2 . . . . . . . . 4435 1 631 . 1 1 100 100 LYS HE2 H 1 2.27 0.01 . 1 . . . . . . . . 4435 1 632 . 1 1 100 100 LYS HE3 H 1 2.27 0.01 . 1 . . . . . . . . 4435 1 633 . 1 1 101 101 LEU H H 1 9.06 0.01 . 1 . . . . . . . . 4435 1 634 . 1 1 101 101 LEU HA H 1 5.30 0.01 . 1 . . . . . . . . 4435 1 635 . 1 1 101 101 LEU HB2 H 1 3.94 0.01 . 2 . . . . . . . . 4435 1 636 . 1 1 101 101 LEU HB3 H 1 3.11 0.01 . 2 . . . . . . . . 4435 1 637 . 1 1 101 101 LEU HG H 1 1.76 0.01 . 1 . . . . . . . . 4435 1 638 . 1 1 101 101 LEU HD11 H 1 1.17 0.01 . 2 . . . . . . . . 4435 1 639 . 1 1 101 101 LEU HD12 H 1 1.17 0.01 . 2 . . . . . . . . 4435 1 640 . 1 1 101 101 LEU HD13 H 1 1.17 0.01 . 2 . . . . . . . . 4435 1 641 . 1 1 101 101 LEU HD21 H 1 -1.46 0.01 . 2 . . . . . . . . 4435 1 642 . 1 1 101 101 LEU HD22 H 1 -1.46 0.01 . 2 . . . . . . . . 4435 1 643 . 1 1 101 101 LEU HD23 H 1 -1.46 0.01 . 2 . . . . . . . . 4435 1 644 . 1 1 102 102 THR H H 1 9.10 0.01 . 1 . . . . . . . . 4435 1 645 . 1 1 102 102 THR HA H 1 6.10 0.01 . 1 . . . . . . . . 4435 1 646 . 1 1 102 102 THR HB H 1 5.11 0.01 . 1 . . . . . . . . 4435 1 647 . 1 1 102 102 THR HG21 H 1 2.19 0.01 . 1 . . . . . . . . 4435 1 648 . 1 1 102 102 THR HG22 H 1 2.19 0.01 . 1 . . . . . . . . 4435 1 649 . 1 1 102 102 THR HG23 H 1 2.19 0.01 . 1 . . . . . . . . 4435 1 650 . 1 1 102 102 THR HG1 H 1 6.02 0.01 . 1 . . . . . . . . 4435 1 651 . 1 1 103 103 GLY H H 1 8.40 0.01 . 1 . . . . . . . . 4435 1 652 . 1 1 103 103 GLY HA2 H 1 4.56 0.01 . 1 . . . . . . . . 4435 1 653 . 1 1 103 103 GLY HA3 H 1 4.56 0.01 . 1 . . . . . . . . 4435 1 654 . 1 1 104 104 CYS H H 1 8.73 0.01 . 1 . . . . . . . . 4435 1 655 . 1 1 104 104 CYS HA H 1 3.83 0.01 . 1 . . . . . . . . 4435 1 656 . 1 1 104 104 CYS HB2 H 1 1.74 0.01 . 1 . . . . . . . . 4435 1 657 . 1 1 104 104 CYS HB3 H 1 0.12 0.01 . 1 . . . . . . . . 4435 1 658 . 1 1 105 105 LYS H H 1 7.79 0.01 . 1 . . . . . . . . 4435 1 659 . 1 1 105 105 LYS HA H 1 5.69 0.01 . 1 . . . . . . . . 4435 1 660 . 1 1 105 105 LYS HB2 H 1 1.87 0.01 . 1 . . . . . . . . 4435 1 661 . 1 1 105 105 LYS HB3 H 1 1.72 0.01 . 1 . . . . . . . . 4435 1 662 . 1 1 105 105 LYS HG2 H 1 1.32 0.01 . 1 . . . . . . . . 4435 1 663 . 1 1 105 105 LYS HG3 H 1 1.32 0.01 . 1 . . . . . . . . 4435 1 664 . 1 1 105 105 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . 4435 1 665 . 1 1 105 105 LYS HD3 H 1 1.68 0.01 . 1 . . . . . . . . 4435 1 666 . 1 1 105 105 LYS HE2 H 1 2.83 0.01 . 1 . . . . . . . . 4435 1 667 . 1 1 105 105 LYS HE3 H 1 2.83 0.01 . 1 . . . . . . . . 4435 1 668 . 1 1 106 106 GLY H H 1 9.31 0.01 . 1 . . . . . . . . 4435 1 669 . 1 1 106 106 GLY HA2 H 1 4.46 0.01 . 2 . . . . . . . . 4435 1 670 . 1 1 106 106 GLY HA3 H 1 4.45 0.01 . 2 . . . . . . . . 4435 1 671 . 1 1 107 107 SER H H 1 8.71 0.01 . 1 . . . . . . . . 4435 1 672 . 1 1 107 107 SER HA H 1 5.39 0.01 . 1 . . . . . . . . 4435 1 673 . 1 1 107 107 SER HB2 H 1 5.24 0.01 . 2 . . . . . . . . 4435 1 674 . 1 1 107 107 SER HG H 1 6.82 0.01 . 1 . . . . . . . . 4435 1 675 . 1 1 108 108 ALA H H 1 10.05 0.01 . 1 . . . . . . . . 4435 1 676 . 1 1 108 108 ALA HA H 1 4.07 0.01 . 1 . . . . . . . . 4435 1 677 . 1 1 108 108 ALA HB1 H 1 0.26 0.01 . 1 . . . . . . . . 4435 1 678 . 1 1 108 108 ALA HB2 H 1 0.26 0.01 . 1 . . . . . . . . 4435 1 679 . 1 1 108 108 ALA HB3 H 1 0.26 0.01 . 1 . . . . . . . . 4435 1 680 . 1 1 109 109 CYS H H 1 7.57 0.01 . 1 . . . . . . . . 4435 1 681 . 1 1 109 109 CYS HA H 1 4.81 0.01 . 1 . . . . . . . . 4435 1 682 . 1 1 109 109 CYS HB2 H 1 5.25 0.01 . 2 . . . . . . . . 4435 1 683 . 1 1 109 109 CYS HB3 H 1 3.15 0.01 . 2 . . . . . . . . 4435 1 684 . 1 1 110 110 HIS H H 1 9.94 0.01 . 1 . . . . . . . . 4435 1 685 . 1 1 110 110 HIS HA H 1 9.69 0.01 . 1 . . . . . . . . 4435 1 686 . 1 1 110 110 HIS HB2 H 1 20.72 0.01 . 2 . . . . . . . . 4435 1 687 . 1 1 110 110 HIS HB3 H 1 8.79 0.01 . 2 . . . . . . . . 4435 1 688 . 1 1 111 111 PRO HA H 1 5.43 0.01 . 1 . . . . . . . . 4435 1 689 . 1 1 111 111 PRO HB2 H 1 2.54 0.01 . 1 . . . . . . . . 4435 1 690 . 1 1 111 111 PRO HB3 H 1 2.84 0.01 . 1 . . . . . . . . 4435 1 691 . 1 1 111 111 PRO HG2 H 1 2.63 0.01 . 2 . . . . . . . . 4435 1 692 . 1 1 111 111 PRO HG3 H 1 2.51 0.01 . 2 . . . . . . . . 4435 1 693 . 1 1 111 111 PRO HD2 H 1 5.23 0.01 . 2 . . . . . . . . 4435 1 694 . 1 1 111 111 PRO HD3 H 1 4.73 0.01 . 2 . . . . . . . . 4435 1 695 . 1 1 112 112 SER H H 1 8.93 0.01 . 1 . . . . . . . . 4435 1 696 . 1 1 112 112 SER HA H 1 4.75 0.01 . 1 . . . . . . . . 4435 1 697 . 1 1 112 112 SER HB2 H 1 4.21 0.01 . 1 . . . . . . . . 4435 1 698 . 1 1 112 112 SER HB3 H 1 4.21 0.01 . 1 . . . . . . . . 4435 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_assigned_chemical_shifts_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two _Assigned_chem_shift_list.Entry_ID 4435 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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_one . 4435 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 -2.75 0.01 . 1 . . . . . . . . 4435 2 2 . 2 2 1 1 HEC HBC H 1 -1.89 0.01 . 1 . . . . . . . . 4435 2 3 . 2 2 1 1 HEC HM3 H 1 10.18 0.01 . 1 . . . . . . . . 4435 2 4 . 2 2 1 1 HEC HHD H 1 -5.57 0.01 . 1 . . . . . . . . 4435 2 5 . 2 2 1 1 HEC HMD H 1 14.79 0.01 . 1 . . . . . . . . 4435 2 6 . 2 2 1 1 HEC HAD1 H 1 -1.07 0.01 . 2 . . . . . . . . 4435 2 7 . 2 2 1 1 HEC HAD2 H 1 -2.51 0.01 . 2 . . . . . . . . 4435 2 8 . 2 2 1 1 HEC HBD1 H 1 0.92 0.01 . 2 . . . . . . . . 4435 2 9 . 2 2 1 1 HEC HBD2 H 1 0.62 0.01 . 2 . . . . . . . . 4435 2 10 . 2 2 1 1 HEC HHA H 1 12.46 0.01 . 1 . . . . . . . . 4435 2 11 . 2 2 1 1 HEC HAA1 H 1 4.24 0.01 . 1 . . . . . . . . 4435 2 12 . 2 2 1 1 HEC HAA2 H 1 7.65 0.01 . 1 . . . . . . . . 4435 2 13 . 2 2 1 1 HEC HBA1 H 1 3.14 0.01 . 2 . . . . . . . . 4435 2 14 . 2 2 1 1 HEC HBA2 H 1 2.92 0.01 . 2 . . . . . . . . 4435 2 15 . 2 2 1 1 HEC HMA H 1 29.58 0.01 . 1 . . . . . . . . 4435 2 16 . 2 2 1 1 HEC HHB H 1 -2.48 0.01 . 1 . . . . . . . . 4435 2 17 . 2 2 1 1 HEC HMB H 1 17.96 0.01 . 1 . . . . . . . . 4435 2 18 . 2 2 1 1 HEC HAB H 1 2.70 0.01 . 1 . . . . . . . . 4435 2 19 . 2 2 1 1 HEC HBB H 1 0.51 0.01 . 1 . . . . . . . . 4435 2 20 . 2 2 1 1 HEC HHC H 1 12.28 0.01 . 1 . . . . . . . . 4435 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_assigned_chemical_shifts_three _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_three _Assigned_chem_shift_list.Entry_ID 4435 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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_one . 4435 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 2.16 0.01 . 1 . . . . . . . . 4435 3 2 . 3 2 1 1 HEC HBC H 1 2.68 0.01 . 1 . . . . . . . . 4435 3 3 . 3 2 1 1 HEC HM3 H 1 23.08 0.01 . 1 . . . . . . . . 4435 3 4 . 3 2 1 1 HEC HHD H 1 0.29 0.01 . 1 . . . . . . . . 4435 3 5 . 3 2 1 1 HEC HMD H 1 8.03 0.01 . 1 . . . . . . . . 4435 3 6 . 3 2 1 1 HEC HAD1 H 1 -0.62 0.01 . 2 . . . . . . . . 4435 3 7 . 3 2 1 1 HEC HAD2 H 1 -2.87 0.01 . 2 . . . . . . . . 4435 3 8 . 3 2 1 1 HEC HBD1 H 1 -0.18 0.01 . 2 . . . . . . . . 4435 3 9 . 3 2 1 1 HEC HBD2 H 1 -0.62 0.01 . 2 . . . . . . . . 4435 3 10 . 3 2 1 1 HEC HHA H 1 6.18 0.01 . 1 . . . . . . . . 4435 3 11 . 3 2 1 1 HEC HAA1 H 1 7.65 0.01 . 1 . . . . . . . . 4435 3 12 . 3 2 1 1 HEC HAA2 H 1 14.49 0.01 . 1 . . . . . . . . 4435 3 13 . 3 2 1 1 HEC HBA1 H 1 1.76 0.01 . 2 . . . . . . . . 4435 3 14 . 3 2 1 1 HEC HBA2 H 1 0.97 0.01 . 2 . . . . . . . . 4435 3 15 . 3 2 1 1 HEC HMA H 1 29.04 0.01 . 1 . . . . . . . . 4435 3 16 . 3 2 1 1 HEC HHB H 1 0.27 0.01 . 1 . . . . . . . . 4435 3 17 . 3 2 1 1 HEC HMB H 1 4.40 0.01 . 1 . . . . . . . . 4435 3 18 . 3 2 1 1 HEC HAB H 1 -0.27 0.01 . 1 . . . . . . . . 4435 3 19 . 3 2 1 1 HEC HBB H 1 -3.68 0.01 . 1 . . . . . . . . 4435 3 20 . 3 2 1 1 HEC HHC H 1 6.38 0.01 . 1 . . . . . . . . 4435 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_assigned_chemical_shifts_four _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_four _Assigned_chem_shift_list.Entry_ID 4435 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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_one . 4435 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 -1.65 0.01 . 1 . . . . . . . . 4435 4 2 . 4 2 1 1 HEC HBC H 1 -0.74 0.01 . 1 . . . . . . . . 4435 4 3 . 4 2 1 1 HEC HM3 H 1 9.54 0.01 . 1 . . . . . . . . 4435 4 4 . 4 2 1 1 HEC HHD H 1 10.44 0.01 . 1 . . . . . . . . 4435 4 5 . 4 2 1 1 HEC HMD H 1 20.95 0.01 . 1 . . . . . . . . 4435 4 6 . 4 2 1 1 HEC HAD1 H 1 17.76 0.01 . 2 . . . . . . . . 4435 4 7 . 4 2 1 1 HEC HAD2 H 1 17.14 0.01 . 2 . . . . . . . . 4435 4 8 . 4 2 1 1 HEC HBD1 H 1 -0.03 0.01 . 2 . . . . . . . . 4435 4 9 . 4 2 1 1 HEC HBD2 H 1 -0.58 0.01 . 2 . . . . . . . . 4435 4 10 . 4 2 1 1 HEC HAA1 H 1 -2.20 0.01 . 1 . . . . . . . . 4435 4 11 . 4 2 1 1 HEC HAA2 H 1 6.09 0.01 . 1 . . . . . . . . 4435 4 12 . 4 2 1 1 HEC HBA1 H 1 -3.61 0.01 . 1 . . . . . . . . 4435 4 13 . 4 2 1 1 HEC HBA2 H 1 0.56 0.01 . 1 . . . . . . . . 4435 4 14 . 4 2 1 1 HEC HMA H 1 -3.35 0.01 . 1 . . . . . . . . 4435 4 15 . 4 2 1 1 HEC HHB H 1 1.90 0.01 . 1 . . . . . . . . 4435 4 16 . 4 2 1 1 HEC HMB H 1 14.09 0.01 . 1 . . . . . . . . 4435 4 17 . 4 2 1 1 HEC HAB H 1 -0.15 0.01 . 1 . . . . . . . . 4435 4 18 . 4 2 1 1 HEC HBB H 1 -2.01 0.01 . 1 . . . . . . . . 4435 4 19 . 4 2 1 1 HEC HHC H 1 -2.58 0.01 . 1 . . . . . . . . 4435 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_assigned_chemical_shifts_five _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_five _Assigned_chem_shift_list.Entry_ID 4435 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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_one . 4435 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 1.80 0.01 . 1 . . . . . . . . 4435 5 2 . 5 2 1 1 HEC HBC H 1 0.72 0.01 . 1 . . . . . . . . 4435 5 3 . 5 2 1 1 HEC HM3 H 1 9.59 0.01 . 1 . . . . . . . . 4435 5 4 . 5 2 1 1 HEC HHD H 1 -3.79 0.01 . 1 . . . . . . . . 4435 5 5 . 5 2 1 1 HEC HMD H 1 13.80 0.01 . 1 . . . . . . . . 4435 5 6 . 5 2 1 1 HEC HAD1 H 1 -3.96 0.01 . 1 . . . . . . . . 4435 5 7 . 5 2 1 1 HEC HAD2 H 1 0.65 0.01 . 1 . . . . . . . . 4435 5 8 . 5 2 1 1 HEC HBD1 H 1 0.88 0.01 . 1 . . . . . . . . 4435 5 9 . 5 2 1 1 HEC HBD2 H 1 1.65 0.01 . 1 . . . . . . . . 4435 5 10 . 5 2 1 1 HEC HHA H 1 11.66 0.01 . 1 . . . . . . . . 4435 5 11 . 5 2 1 1 HEC HAA1 H 1 15.39 0.01 . 2 . . . . . . . . 4435 5 12 . 5 2 1 1 HEC HAA2 H 1 5.03 0.01 . 2 . . . . . . . . 4435 5 13 . 5 2 1 1 HEC HBA1 H 1 2.18 0.01 . 1 . . . . . . . . 4435 5 14 . 5 2 1 1 HEC HBA2 H 1 2.99 0.01 . 1 . . . . . . . . 4435 5 15 . 5 2 1 1 HEC HMA H 1 29.60 0.01 . 1 . . . . . . . . 4435 5 16 . 5 2 1 1 HEC HHB H 1 0.45 0.01 . 1 . . . . . . . . 4435 5 17 . 5 2 1 1 HEC HMB H 1 19.16 0.01 . 1 . . . . . . . . 4435 5 18 . 5 2 1 1 HEC HAB H 1 1.37 0.01 . 1 . . . . . . . . 4435 5 19 . 5 2 1 1 HEC HBB H 1 0.45 0.01 . 1 . . . . . . . . 4435 5 20 . 5 2 1 1 HEC HHC H 1 12.55 0.01 . 1 . . . . . . . . 4435 5 stop_ save_