################################### # 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 4011 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; The chemical shifts recorded in this saveframe are from amino acid residues where only a single set of shifts were observed. ; _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 . 4011 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 2 2 THR H H 1 7.72 . . 1 . . . . . . . . 4011 1 2 . 1 1 2 2 THR HA H 1 4.66 . . 1 . . . . . . . . 4011 1 3 . 1 1 2 2 THR HB H 1 4.22 . . 1 . . . . . . . . 4011 1 4 . 1 1 2 2 THR HG21 H 1 1.28 . . 1 . . . . . . . . 4011 1 5 . 1 1 2 2 THR HG22 H 1 1.28 . . 1 . . . . . . . . 4011 1 6 . 1 1 2 2 THR HG23 H 1 1.28 . . 1 . . . . . . . . 4011 1 7 . 1 1 3 3 THR H H 1 8.92 . . 1 . . . . . . . . 4011 1 8 . 1 1 3 3 THR HA H 1 4.35 . . 1 . . . . . . . . 4011 1 9 . 1 1 3 3 THR HB H 1 3.93 . . 1 . . . . . . . . 4011 1 10 . 1 1 3 3 THR HG21 H 1 1.19 . . 1 . . . . . . . . 4011 1 11 . 1 1 3 3 THR HG22 H 1 1.19 . . 1 . . . . . . . . 4011 1 12 . 1 1 3 3 THR HG23 H 1 1.19 . . 1 . . . . . . . . 4011 1 13 . 1 1 3 3 THR N N 15 129.6 . . 9 . . . . . . . . 4011 1 14 . 1 1 7 7 VAL H H 1 9.05 . . 1 . . . . . . . . 4011 1 15 . 1 1 7 7 VAL HA H 1 4.11 . . 1 . . . . . . . . 4011 1 16 . 1 1 7 7 VAL HB H 1 1.65 . . 1 . . . . . . . . 4011 1 17 . 1 1 7 7 VAL HG11 H 1 0.48 . . 1 . . . . . . . . 4011 1 18 . 1 1 7 7 VAL HG12 H 1 0.48 . . 1 . . . . . . . . 4011 1 19 . 1 1 7 7 VAL HG13 H 1 0.48 . . 1 . . . . . . . . 4011 1 20 . 1 1 7 7 VAL HG21 H 1 0.84 . . 1 . . . . . . . . 4011 1 21 . 1 1 7 7 VAL HG22 H 1 0.84 . . 1 . . . . . . . . 4011 1 22 . 1 1 7 7 VAL HG23 H 1 0.84 . . 1 . . . . . . . . 4011 1 23 . 1 1 7 7 VAL N N 15 121.5 . . 1 . . . . . . . . 4011 1 24 . 1 1 8 8 ALA H H 1 8.13 . . 1 . . . . . . . . 4011 1 25 . 1 1 8 8 ALA HA H 1 4.55 . . 1 . . . . . . . . 4011 1 26 . 1 1 8 8 ALA HB1 H 1 1.29 . . 1 . . . . . . . . 4011 1 27 . 1 1 8 8 ALA HB2 H 1 1.29 . . 1 . . . . . . . . 4011 1 28 . 1 1 8 8 ALA HB3 H 1 1.29 . . 1 . . . . . . . . 4011 1 29 . 1 1 8 8 ALA N N 15 129.7 . . 1 . . . . . . . . 4011 1 30 . 1 1 9 9 VAL H H 1 9.25 . . 1 . . . . . . . . 4011 1 31 . 1 1 9 9 VAL HA H 1 4.44 . . 1 . . . . . . . . 4011 1 32 . 1 1 9 9 VAL HB H 1 2.15 . . 1 . . . . . . . . 4011 1 33 . 1 1 9 9 VAL HG11 H 1 1.02 . . 1 . . . . . . . . 4011 1 34 . 1 1 9 9 VAL HG12 H 1 1.02 . . 1 . . . . . . . . 4011 1 35 . 1 1 9 9 VAL HG13 H 1 1.02 . . 1 . . . . . . . . 4011 1 36 . 1 1 9 9 VAL HG21 H 1 -0.01 . . 1 . . . . . . . . 4011 1 37 . 1 1 9 9 VAL HG22 H 1 -0.01 . . 1 . . . . . . . . 4011 1 38 . 1 1 9 9 VAL HG23 H 1 -0.01 . . 1 . . . . . . . . 4011 1 39 . 1 1 9 9 VAL N N 15 132.8 . . 1 . . . . . . . . 4011 1 40 . 1 1 10 10 THR H H 1 9.17 . . 1 . . . . . . . . 4011 1 41 . 1 1 10 10 THR HA H 1 5.17 . . 1 . . . . . . . . 4011 1 42 . 1 1 10 10 THR HB H 1 4.04 . . 1 . . . . . . . . 4011 1 43 . 1 1 10 10 THR HG21 H 1 1.15 . . 1 . . . . . . . . 4011 1 44 . 1 1 10 10 THR HG22 H 1 1.15 . . 1 . . . . . . . . 4011 1 45 . 1 1 10 10 THR HG23 H 1 1.15 . . 1 . . . . . . . . 4011 1 46 . 1 1 10 10 THR N N 15 125.3 . . 1 . . . . . . . . 4011 1 47 . 1 1 11 11 PHE H H 1 9.62 . . 1 . . . . . . . . 4011 1 48 . 1 1 11 11 PHE HA H 1 4.75 . . 1 . . . . . . . . 4011 1 49 . 1 1 11 11 PHE HB2 H 1 3.19 . . 1 . . . . . . . . 4011 1 50 . 1 1 11 11 PHE HB3 H 1 3.03 . . 1 . . . . . . . . 4011 1 51 . 1 1 11 11 PHE HD1 H 1 7.1 . . 1 . . . . . . . . 4011 1 52 . 1 1 11 11 PHE HD2 H 1 7.1 . . 1 . . . . . . . . 4011 1 53 . 1 1 11 11 PHE HE1 H 1 6.43 . . 1 . . . . . . . . 4011 1 54 . 1 1 11 11 PHE HE2 H 1 6.43 . . 1 . . . . . . . . 4011 1 55 . 1 1 11 11 PHE HZ H 1 6.53 . . 1 . . . . . . . . 4011 1 56 . 1 1 11 11 PHE N N 15 127.6 . . 1 . . . . . . . . 4011 1 57 . 1 1 12 12 ASP H H 1 9.09 . . 1 . . . . . . . . 4011 1 58 . 1 1 12 12 ASP HA H 1 5.41 . . 1 . . . . . . . . 4011 1 59 . 1 1 12 12 ASP HB3 H 1 2.93 . . 1 . . . . . . . . 4011 1 60 . 1 1 12 12 ASP HB2 H 1 2.7 . . 1 . . . . . . . . 4011 1 61 . 1 1 12 12 ASP N N 15 122.7 . . 1 . . . . . . . . 4011 1 62 . 1 1 13 13 LEU H H 1 9.63 . . 1 . . . . . . . . 4011 1 63 . 1 1 13 13 LEU HA H 1 5.08 . . 1 . . . . . . . . 4011 1 64 . 1 1 13 13 LEU HB2 H 1 1.55 . . 1 . . . . . . . . 4011 1 65 . 1 1 13 13 LEU HB3 H 1 0.5 . . 1 . . . . . . . . 4011 1 66 . 1 1 13 13 LEU HG H 1 1.11 . . 1 . . . . . . . . 4011 1 67 . 1 1 13 13 LEU HD11 H 1 0.43 . . 1 . . . . . . . . 4011 1 68 . 1 1 13 13 LEU HD12 H 1 0.43 . . 1 . . . . . . . . 4011 1 69 . 1 1 13 13 LEU HD13 H 1 0.43 . . 1 . . . . . . . . 4011 1 70 . 1 1 13 13 LEU HD21 H 1 0.19 . . 1 . . . . . . . . 4011 1 71 . 1 1 13 13 LEU HD22 H 1 0.19 . . 1 . . . . . . . . 4011 1 72 . 1 1 13 13 LEU HD23 H 1 0.19 . . 1 . . . . . . . . 4011 1 73 . 1 1 13 13 LEU N N 15 127.8 . . 1 . . . . . . . . 4011 1 74 . 1 1 14 14 THR H H 1 8.75 . . 1 . . . . . . . . 4011 1 75 . 1 1 14 14 THR HA H 1 4.98 . . 1 . . . . . . . . 4011 1 76 . 1 1 14 14 THR HB H 1 4.29 . . 1 . . . . . . . . 4011 1 77 . 1 1 14 14 THR HG21 H 1 1.27 . . 1 . . . . . . . . 4011 1 78 . 1 1 14 14 THR HG22 H 1 1.27 . . 1 . . . . . . . . 4011 1 79 . 1 1 14 14 THR HG23 H 1 1.27 . . 1 . . . . . . . . 4011 1 80 . 1 1 14 14 THR N N 15 124.2 . . 1 . . . . . . . . 4011 1 81 . 1 1 15 15 ALA H H 1 9.03 . . 1 . . . . . . . . 4011 1 82 . 1 1 15 15 ALA HA H 1 4.54 . . 1 . . . . . . . . 4011 1 83 . 1 1 15 15 ALA HB1 H 1 1.04 . . 1 . . . . . . . . 4011 1 84 . 1 1 15 15 ALA HB2 H 1 1.04 . . 1 . . . . . . . . 4011 1 85 . 1 1 15 15 ALA HB3 H 1 1.04 . . 1 . . . . . . . . 4011 1 86 . 1 1 15 15 ALA N N 15 131.3 . . 1 . . . . . . . . 4011 1 87 . 1 1 16 16 THR H H 1 8.54 . . 1 . . . . . . . . 4011 1 88 . 1 1 16 16 THR HA H 1 4.86 . . 1 . . . . . . . . 4011 1 89 . 1 1 16 16 THR HB H 1 4.08 . . 1 . . . . . . . . 4011 1 90 . 1 1 16 16 THR HG21 H 1 1.28 . . 1 . . . . . . . . 4011 1 91 . 1 1 16 16 THR HG22 H 1 1.28 . . 1 . . . . . . . . 4011 1 92 . 1 1 16 16 THR HG23 H 1 1.28 . . 1 . . . . . . . . 4011 1 93 . 1 1 16 16 THR N N 15 118.2 . . 1 . . . . . . . . 4011 1 94 . 1 1 17 17 THR H H 1 8.83 . . 1 . . . . . . . . 4011 1 95 . 1 1 17 17 THR HA H 1 4.67 . . 1 . . . . . . . . 4011 1 96 . 1 1 17 17 THR HB H 1 4.11 . . 1 . . . . . . . . 4011 1 97 . 1 1 17 17 THR HG21 H 1 1.32 . . 1 . . . . . . . . 4011 1 98 . 1 1 17 17 THR HG22 H 1 1.32 . . 1 . . . . . . . . 4011 1 99 . 1 1 17 17 THR HG23 H 1 1.32 . . 1 . . . . . . . . 4011 1 100 . 1 1 17 17 THR N N 15 118.8 . . 1 . . . . . . . . 4011 1 101 . 1 1 18 18 THR H H 1 8.71 . . 1 . . . . . . . . 4011 1 102 . 1 1 18 18 THR HA H 1 4.62 . . 1 . . . . . . . . 4011 1 103 . 1 1 18 18 THR HB H 1 4.2 . . 1 . . . . . . . . 4011 1 104 . 1 1 18 18 THR HG21 H 1 1.16 . . 1 . . . . . . . . 4011 1 105 . 1 1 18 18 THR HG22 H 1 1.16 . . 1 . . . . . . . . 4011 1 106 . 1 1 18 18 THR HG23 H 1 1.16 . . 1 . . . . . . . . 4011 1 107 . 1 1 18 18 THR N N 15 124.2 . . 9 . . . . . . . . 4011 1 108 . 1 1 19 19 TYR H H 1 8.23 . . 1 . . . . . . . . 4011 1 109 . 1 1 19 19 TYR HA H 1 4.26 . . 1 . . . . . . . . 4011 1 110 . 1 1 19 19 TYR HB2 H 1 3.07 . . 1 . . . . . . . . 4011 1 111 . 1 1 19 19 TYR HB3 H 1 2.93 . . 1 . . . . . . . . 4011 1 112 . 1 1 19 19 TYR HD1 H 1 7.13 . . 1 . . . . . . . . 4011 1 113 . 1 1 19 19 TYR HD2 H 1 7.13 . . 1 . . . . . . . . 4011 1 114 . 1 1 19 19 TYR HE1 H 1 6.86 . . 1 . . . . . . . . 4011 1 115 . 1 1 19 19 TYR HE2 H 1 6.86 . . 1 . . . . . . . . 4011 1 116 . 1 1 19 19 TYR N N 15 120.9 . . 1 . . . . . . . . 4011 1 117 . 1 1 20 20 GLY H H 1 8.53 . . 1 . . . . . . . . 4011 1 118 . 1 1 20 20 GLY HA2 H 1 3.93 . . 2 . . . . . . . . 4011 1 119 . 1 1 20 20 GLY HA3 H 1 3.39 . . 2 . . . . . . . . 4011 1 120 . 1 1 20 20 GLY N N 15 108.6 . . 1 . . . . . . . . 4011 1 121 . 1 1 21 21 GLU H H 1 7.48 . . 1 . . . . . . . . 4011 1 122 . 1 1 21 21 GLU HA H 1 4.7 . . 1 . . . . . . . . 4011 1 123 . 1 1 21 21 GLU HB2 H 1 1.87 . . 2 . . . . . . . . 4011 1 124 . 1 1 21 21 GLU HB3 H 1 1.84 . . 2 . . . . . . . . 4011 1 125 . 1 1 21 21 GLU HG2 H 1 2.06 . . 1 . . . . . . . . 4011 1 126 . 1 1 21 21 GLU HG3 H 1 2.06 . . 1 . . . . . . . . 4011 1 127 . 1 1 22 22 ASN H H 1 8.09 . . 1 . . . . . . . . 4011 1 128 . 1 1 22 22 ASN HA H 1 5.17 . . 1 . . . . . . . . 4011 1 129 . 1 1 22 22 ASN HB2 H 1 2.73 . . 1 . . . . . . . . 4011 1 130 . 1 1 22 22 ASN HB3 H 1 2.54 . . 1 . . . . . . . . 4011 1 131 . 1 1 22 22 ASN HD21 H 1 7.55 . . 2 . . . . . . . . 4011 1 132 . 1 1 22 22 ASN HD22 H 1 6.68 . . 2 . . . . . . . . 4011 1 133 . 1 1 22 22 ASN N N 15 120.7 . . 1 . . . . . . . . 4011 1 134 . 1 1 23 23 ILE H H 1 5.48 . . 1 . . . . . . . . 4011 1 135 . 1 1 23 23 ILE HA H 1 4.94 . . 1 . . . . . . . . 4011 1 136 . 1 1 23 23 ILE HB H 1 0.47 . . 1 . . . . . . . . 4011 1 137 . 1 1 23 23 ILE HG12 H 1 -0.26 . . 2 . . . . . . . . 4011 1 138 . 1 1 23 23 ILE HG13 H 1 -0.37 . . 2 . . . . . . . . 4011 1 139 . 1 1 23 23 ILE HG21 H 1 0.72 . . 1 . . . . . . . . 4011 1 140 . 1 1 23 23 ILE HG22 H 1 0.72 . . 1 . . . . . . . . 4011 1 141 . 1 1 23 23 ILE HG23 H 1 0.72 . . 1 . . . . . . . . 4011 1 142 . 1 1 23 23 ILE HD11 H 1 -0.43 . . 1 . . . . . . . . 4011 1 143 . 1 1 23 23 ILE HD12 H 1 -0.43 . . 1 . . . . . . . . 4011 1 144 . 1 1 23 23 ILE HD13 H 1 -0.43 . . 1 . . . . . . . . 4011 1 145 . 1 1 23 23 ILE N N 15 119.5 . . 1 . . . . . . . . 4011 1 146 . 1 1 24 24 TYR H H 1 8.98 . . 1 . . . . . . . . 4011 1 147 . 1 1 24 24 TYR HA H 1 5.24 . . 1 . . . . . . . . 4011 1 148 . 1 1 24 24 TYR HB2 H 1 2.56 . . 1 . . . . . . . . 4011 1 149 . 1 1 24 24 TYR HB3 H 1 2.32 . . 1 . . . . . . . . 4011 1 150 . 1 1 24 24 TYR HD1 H 1 6.62 . . 1 . . . . . . . . 4011 1 151 . 1 1 24 24 TYR HD2 H 1 6.62 . . 1 . . . . . . . . 4011 1 152 . 1 1 24 24 TYR N N 15 126.00 . . 1 . . . . . . . . 4011 1 153 . 1 1 25 25 LEU H H 1 9.08 . . 1 . . . . . . . . 4011 1 154 . 1 1 25 25 LEU HA H 1 4.61 . . 1 . . . . . . . . 4011 1 155 . 1 1 25 25 LEU HB2 H 1 1.52 . . 1 . . . . . . . . 4011 1 156 . 1 1 25 25 LEU HB3 H 1 1.25 . . 1 . . . . . . . . 4011 1 157 . 1 1 25 25 LEU HG H 1 0.83 . . 1 . . . . . . . . 4011 1 158 . 1 1 25 25 LEU HD11 H 1 -0.09 . . 1 . . . . . . . . 4011 1 159 . 1 1 25 25 LEU HD12 H 1 -0.09 . . 1 . . . . . . . . 4011 1 160 . 1 1 25 25 LEU HD13 H 1 -0.09 . . 1 . . . . . . . . 4011 1 161 . 1 1 25 25 LEU HD21 H 1 -0.25 . . 1 . . . . . . . . 4011 1 162 . 1 1 25 25 LEU HD22 H 1 -0.25 . . 1 . . . . . . . . 4011 1 163 . 1 1 25 25 LEU HD23 H 1 -0.25 . . 1 . . . . . . . . 4011 1 164 . 1 1 25 25 LEU N N 15 124.3 . . 1 . . . . . . . . 4011 1 165 . 1 1 26 26 VAL H H 1 8.33 . . 1 . . . . . . . . 4011 1 166 . 1 1 26 26 VAL HA H 1 5.06 . . 1 . . . . . . . . 4011 1 167 . 1 1 26 26 VAL HB H 1 1.91 . . 1 . . . . . . . . 4011 1 168 . 1 1 26 26 VAL HG11 H 1 0.86 . . 1 . . . . . . . . 4011 1 169 . 1 1 26 26 VAL HG12 H 1 0.86 . . 1 . . . . . . . . 4011 1 170 . 1 1 26 26 VAL HG13 H 1 0.86 . . 1 . . . . . . . . 4011 1 171 . 1 1 26 26 VAL HG21 H 1 0.78 . . 1 . . . . . . . . 4011 1 172 . 1 1 26 26 VAL HG22 H 1 0.78 . . 1 . . . . . . . . 4011 1 173 . 1 1 26 26 VAL HG23 H 1 0.78 . . 1 . . . . . . . . 4011 1 174 . 1 1 26 26 VAL N N 15 120.5 . . 1 . . . . . . . . 4011 1 175 . 1 1 27 27 GLY H H 1 7.42 . . 1 . . . . . . . . 4011 1 176 . 1 1 27 27 GLY HA2 H 1 3.56 . . 2 . . . . . . . . 4011 1 177 . 1 1 27 27 GLY HA3 H 1 2.85 . . 2 . . . . . . . . 4011 1 178 . 1 1 27 27 GLY N N 15 105.6 . . 1 . . . . . . . . 4011 1 179 . 1 1 28 28 SER H H 1 8.3 . . 1 . . . . . . . . 4011 1 180 . 1 1 28 28 SER HA H 1 3.36 . . 1 . . . . . . . . 4011 1 181 . 1 1 28 28 SER N N 15 111.1 . . 1 . . . . . . . . 4011 1 182 . 1 1 29 29 ILE H H 1 6.51 . . 1 . . . . . . . . 4011 1 183 . 1 1 29 29 ILE HA H 1 4.89 . . 1 . . . . . . . . 4011 1 184 . 1 1 29 29 ILE HB H 1 2.23 . . 1 . . . . . . . . 4011 1 185 . 1 1 29 29 ILE HG12 H 1 0.92 . . 2 . . . . . . . . 4011 1 186 . 1 1 29 29 ILE HG13 H 1 0.55 . . 2 . . . . . . . . 4011 1 187 . 1 1 29 29 ILE HG21 H 1 1.06 . . 1 . . . . . . . . 4011 1 188 . 1 1 29 29 ILE HG22 H 1 1.06 . . 1 . . . . . . . . 4011 1 189 . 1 1 29 29 ILE HG23 H 1 1.06 . . 1 . . . . . . . . 4011 1 190 . 1 1 29 29 ILE HD11 H 1 0.39 . . 1 . . . . . . . . 4011 1 191 . 1 1 29 29 ILE HD12 H 1 0.39 . . 1 . . . . . . . . 4011 1 192 . 1 1 29 29 ILE HD13 H 1 0.39 . . 1 . . . . . . . . 4011 1 193 . 1 1 29 29 ILE N N 15 110.8 . . 1 . . . . . . . . 4011 1 194 . 1 1 30 30 SER H H 1 9.05 . . 1 . . . . . . . . 4011 1 195 . 1 1 30 30 SER HA H 1 4.55 . . 1 . . . . . . . . 4011 1 196 . 1 1 30 30 SER HB2 H 1 3.88 . . 1 . . . . . . . . 4011 1 197 . 1 1 30 30 SER HB3 H 1 3.88 . . 1 . . . . . . . . 4011 1 198 . 1 1 30 30 SER N N 15 121.5 . . 1 . . . . . . . . 4011 1 199 . 1 1 31 31 GLN H H 1 9.19 . . 1 . . . . . . . . 4011 1 200 . 1 1 31 31 GLN HA H 1 3.99 . . 1 . . . . . . . . 4011 1 201 . 1 1 31 31 GLN HB3 H 1 1.79 . . 1 . . . . . . . . 4011 1 202 . 1 1 31 31 GLN HB2 H 1 1.58 . . 1 . . . . . . . . 4011 1 203 . 1 1 31 31 GLN HG2 H 1 2.66 . . 2 . . . . . . . . 4011 1 204 . 1 1 31 31 GLN HG3 H 1 2.52 . . 2 . . . . . . . . 4011 1 205 . 1 1 31 31 GLN HE21 H 1 7.61 . . 2 . . . . . . . . 4011 1 206 . 1 1 31 31 GLN HE22 H 1 6.78 . . 2 . . . . . . . . 4011 1 207 . 1 1 31 31 GLN N N 15 120.6 . . 1 . . . . . . . . 4011 1 208 . 1 1 31 31 GLN NE2 N 15 109.2 . . 1 . . . . . . . . 4011 1 209 . 1 1 32 32 LEU H H 1 7.24 . . 1 . . . . . . . . 4011 1 210 . 1 1 32 32 LEU HA H 1 4.39 . . 1 . . . . . . . . 4011 1 211 . 1 1 32 32 LEU HB3 H 1 1.44 . . 1 . . . . . . . . 4011 1 212 . 1 1 32 32 LEU HB2 H 1 0.84 . . 1 . . . . . . . . 4011 1 213 . 1 1 32 32 LEU HG H 1 0.87 . . 1 . . . . . . . . 4011 1 214 . 1 1 32 32 LEU HD11 H 1 0.35 . . 2 . . . . . . . . 4011 1 215 . 1 1 32 32 LEU HD12 H 1 0.35 . . 2 . . . . . . . . 4011 1 216 . 1 1 32 32 LEU HD13 H 1 0.35 . . 2 . . . . . . . . 4011 1 217 . 1 1 32 32 LEU HD21 H 1 0.02 . . 2 . . . . . . . . 4011 1 218 . 1 1 32 32 LEU HD22 H 1 0.02 . . 2 . . . . . . . . 4011 1 219 . 1 1 32 32 LEU HD23 H 1 0.02 . . 2 . . . . . . . . 4011 1 220 . 1 1 32 32 LEU N N 15 113.1 . . 1 . . . . . . . . 4011 1 221 . 1 1 33 33 GLY H H 1 7.47 . . 1 . . . . . . . . 4011 1 222 . 1 1 33 33 GLY HA2 H 1 4.05 . . 2 . . . . . . . . 4011 1 223 . 1 1 33 33 GLY HA3 H 1 3.73 . . 2 . . . . . . . . 4011 1 224 . 1 1 33 33 GLY N N 15 104.9 . . 1 . . . . . . . . 4011 1 225 . 1 1 34 34 ASP H H 1 7.75 . . 1 . . . . . . . . 4011 1 226 . 1 1 34 34 ASP HA H 1 4.15 . . 1 . . . . . . . . 4011 1 227 . 1 1 34 34 ASP HB3 H 1 3.14 . . 1 . . . . . . . . 4011 1 228 . 1 1 34 34 ASP HB2 H 1 2.45 . . 1 . . . . . . . . 4011 1 229 . 1 1 34 34 ASP N N 15 122.3 . . 1 . . . . . . . . 4011 1 230 . 1 1 35 35 TRP H H 1 7.6 . . 1 . . . . . . . . 4011 1 231 . 1 1 35 35 TRP HA H 1 4.19 . . 1 . . . . . . . . 4011 1 232 . 1 1 35 35 TRP HB2 H 1 3.7 . . 2 . . . . . . . . 4011 1 233 . 1 1 35 35 TRP HB3 H 1 3.66 . . 2 . . . . . . . . 4011 1 234 . 1 1 35 35 TRP HD1 H 1 7.13 . . 1 . . . . . . . . 4011 1 235 . 1 1 35 35 TRP HE1 H 1 10.07 . . 1 . . . . . . . . 4011 1 236 . 1 1 35 35 TRP HE3 H 1 7.56 . . 1 . . . . . . . . 4011 1 237 . 1 1 35 35 TRP HZ2 H 1 7.42 . . 1 . . . . . . . . 4011 1 238 . 1 1 35 35 TRP HZ3 H 1 7.02 . . 1 . . . . . . . . 4011 1 239 . 1 1 35 35 TRP HH2 H 1 6.73 . . 1 . . . . . . . . 4011 1 240 . 1 1 35 35 TRP N N 15 104.5 . . 1 . . . . . . . . 4011 1 241 . 1 1 35 35 TRP NE1 N 15 127.5 . . 1 . . . . . . . . 4011 1 242 . 1 1 36 36 GLU H H 1 7.92 . . 1 . . . . . . . . 4011 1 243 . 1 1 36 36 GLU HA H 1 4.7 . . 1 . . . . . . . . 4011 1 244 . 1 1 36 36 GLU HB2 H 1 2.2 . . 2 . . . . . . . . 4011 1 245 . 1 1 36 36 GLU HB3 H 1 2.11 . . 2 . . . . . . . . 4011 1 246 . 1 1 36 36 GLU HG2 H 1 2.48 . . 2 . . . . . . . . 4011 1 247 . 1 1 36 36 GLU HG3 H 1 2.43 . . 2 . . . . . . . . 4011 1 248 . 1 1 36 36 GLU N N 15 121.4 . . 1 . . . . . . . . 4011 1 249 . 1 1 37 37 THR H H 1 8.55 . . 1 . . . . . . . . 4011 1 250 . 1 1 37 37 THR HA H 1 3.48 . . 1 . . . . . . . . 4011 1 251 . 1 1 37 37 THR HB H 1 3.13 . . 1 . . . . . . . . 4011 1 252 . 1 1 37 37 THR HG21 H 1 1.23 . . 1 . . . . . . . . 4011 1 253 . 1 1 37 37 THR HG22 H 1 1.23 . . 1 . . . . . . . . 4011 1 254 . 1 1 37 37 THR HG23 H 1 1.23 . . 1 . . . . . . . . 4011 1 255 . 1 1 37 37 THR N N 15 118.9 . . 1 . . . . . . . . 4011 1 256 . 1 1 38 38 SER H H 1 8.21 . . 1 . . . . . . . . 4011 1 257 . 1 1 38 38 SER HA H 1 4.15 . . 1 . . . . . . . . 4011 1 258 . 1 1 38 38 SER HB2 H 1 3.92 . . 1 . . . . . . . . 4011 1 259 . 1 1 38 38 SER HB3 H 1 3.84 . . 1 . . . . . . . . 4011 1 260 . 1 1 38 38 SER N N 15 115.00 . . 1 . . . . . . . . 4011 1 261 . 1 1 39 39 ASP H H 1 7.63 . . 1 . . . . . . . . 4011 1 262 . 1 1 39 39 ASP HA H 1 5.09 . . 1 . . . . . . . . 4011 1 263 . 1 1 39 39 ASP HB3 H 1 3.14 . . 1 . . . . . . . . 4011 1 264 . 1 1 39 39 ASP HB2 H 1 2.6 . . 1 . . . . . . . . 4011 1 265 . 1 1 39 39 ASP N N 15 120.4 . . 1 . . . . . . . . 4011 1 266 . 1 1 40 40 GLY H H 1 7.33 . . 1 . . . . . . . . 4011 1 267 . 1 1 40 40 GLY HA2 H 1 4.17 . . 2 . . . . . . . . 4011 1 268 . 1 1 40 40 GLY HA3 H 1 3.3 . . 2 . . . . . . . . 4011 1 269 . 1 1 40 40 GLY N N 15 104.3 . . 1 . . . . . . . . 4011 1 270 . 1 1 41 41 ILE H H 1 8.96 . . 1 . . . . . . . . 4011 1 271 . 1 1 41 41 ILE HA H 1 4.33 . . 1 . . . . . . . . 4011 1 272 . 1 1 41 41 ILE HB H 1 1.81 . . 1 . . . . . . . . 4011 1 273 . 1 1 41 41 ILE HG12 H 1 1.39 . . 2 . . . . . . . . 4011 1 274 . 1 1 41 41 ILE HG13 H 1 1.32 . . 2 . . . . . . . . 4011 1 275 . 1 1 41 41 ILE HG21 H 1 0.88 . . 1 . . . . . . . . 4011 1 276 . 1 1 41 41 ILE HG22 H 1 0.88 . . 1 . . . . . . . . 4011 1 277 . 1 1 41 41 ILE HG23 H 1 0.88 . . 1 . . . . . . . . 4011 1 278 . 1 1 41 41 ILE HD11 H 1 0.83 . . 1 . . . . . . . . 4011 1 279 . 1 1 41 41 ILE HD12 H 1 0.83 . . 1 . . . . . . . . 4011 1 280 . 1 1 41 41 ILE HD13 H 1 0.83 . . 1 . . . . . . . . 4011 1 281 . 1 1 41 41 ILE N N 15 120.00 . . 1 . . . . . . . . 4011 1 282 . 1 1 42 42 ALA H H 1 8.59 . . 1 . . . . . . . . 4011 1 283 . 1 1 42 42 ALA HA H 1 3.53 . . 1 . . . . . . . . 4011 1 284 . 1 1 42 42 ALA HB1 H 1 1.18 . . 1 . . . . . . . . 4011 1 285 . 1 1 42 42 ALA HB2 H 1 1.18 . . 1 . . . . . . . . 4011 1 286 . 1 1 42 42 ALA HB3 H 1 1.18 . . 1 . . . . . . . . 4011 1 287 . 1 1 42 42 ALA N N 15 131.00 . . 1 . . . . . . . . 4011 1 288 . 1 1 43 43 LEU H H 1 7.91 . . 1 . . . . . . . . 4011 1 289 . 1 1 43 43 LEU HA H 1 4.49 . . 1 . . . . . . . . 4011 1 290 . 1 1 43 43 LEU HB3 H 1 2.11 . . 1 . . . . . . . . 4011 1 291 . 1 1 43 43 LEU HB2 H 1 1.5 . . 1 . . . . . . . . 4011 1 292 . 1 1 43 43 LEU HG H 1 1.67 . . 1 . . . . . . . . 4011 1 293 . 1 1 43 43 LEU HD11 H 1 0.99 . . 1 . . . . . . . . 4011 1 294 . 1 1 43 43 LEU HD12 H 1 0.99 . . 1 . . . . . . . . 4011 1 295 . 1 1 43 43 LEU HD13 H 1 0.99 . . 1 . . . . . . . . 4011 1 296 . 1 1 43 43 LEU HD21 H 1 0.81 . . 1 . . . . . . . . 4011 1 297 . 1 1 43 43 LEU HD22 H 1 0.81 . . 1 . . . . . . . . 4011 1 298 . 1 1 43 43 LEU HD23 H 1 0.81 . . 1 . . . . . . . . 4011 1 299 . 1 1 43 43 LEU N N 15 123.2 . . 1 . . . . . . . . 4011 1 300 . 1 1 44 44 SER H H 1 9.02 . . 1 . . . . . . . . 4011 1 301 . 1 1 44 44 SER HA H 1 4.69 . . 1 . . . . . . . . 4011 1 302 . 1 1 44 44 SER HB2 H 1 3.54 . . 1 . . . . . . . . 4011 1 303 . 1 1 44 44 SER HB3 H 1 3.18 . . 1 . . . . . . . . 4011 1 304 . 1 1 44 44 SER N N 15 112.7 . . 1 . . . . . . . . 4011 1 305 . 1 1 45 45 ALA H H 1 8.64 . . 1 . . . . . . . . 4011 1 306 . 1 1 45 45 ALA HA H 1 4.14 . . 1 . . . . . . . . 4011 1 307 . 1 1 45 45 ALA HB1 H 1 0.08 . . 1 . . . . . . . . 4011 1 308 . 1 1 45 45 ALA HB2 H 1 0.08 . . 1 . . . . . . . . 4011 1 309 . 1 1 45 45 ALA HB3 H 1 0.08 . . 1 . . . . . . . . 4011 1 310 . 1 1 45 45 ALA N N 15 130.5 . . 1 . . . . . . . . 4011 1 311 . 1 1 46 46 ASP H H 1 8.28 . . 1 . . . . . . . . 4011 1 312 . 1 1 46 46 ASP HA H 1 4.28 . . 1 . . . . . . . . 4011 1 313 . 1 1 46 46 ASP HB2 H 1 2.9 . . 1 . . . . . . . . 4011 1 314 . 1 1 46 46 ASP HB3 H 1 2.65 . . 1 . . . . . . . . 4011 1 315 . 1 1 46 46 ASP N N 15 119.6 . . 1 . . . . . . . . 4011 1 316 . 1 1 47 47 LYS H H 1 9.33 . . 1 . . . . . . . . 4011 1 317 . 1 1 47 47 LYS HA H 1 4.49 . . 1 . . . . . . . . 4011 1 318 . 1 1 47 47 LYS HB2 H 1 1.66 . . 1 . . . . . . . . 4011 1 319 . 1 1 47 47 LYS HB3 H 1 1.66 . . 1 . . . . . . . . 4011 1 320 . 1 1 47 47 LYS HG2 H 1 2.02 . . 2 . . . . . . . . 4011 1 321 . 1 1 47 47 LYS HG3 H 1 1.33 . . 2 . . . . . . . . 4011 1 322 . 1 1 47 47 LYS HD2 H 1 1.46 . . 2 . . . . . . . . 4011 1 323 . 1 1 47 47 LYS HD3 H 1 1.24 . . 2 . . . . . . . . 4011 1 324 . 1 1 47 47 LYS HE2 H 1 2.69 . . 1 . . . . . . . . 4011 1 325 . 1 1 47 47 LYS HE3 H 1 2.69 . . 1 . . . . . . . . 4011 1 326 . 1 1 47 47 LYS N N 15 119.9 . . 1 . . . . . . . . 4011 1 327 . 1 1 48 48 TYR H H 1 7.45 . . 1 . . . . . . . . 4011 1 328 . 1 1 48 48 TYR HA H 1 4.24 . . 1 . . . . . . . . 4011 1 329 . 1 1 48 48 TYR HB2 H 1 2.97 . . 1 . . . . . . . . 4011 1 330 . 1 1 48 48 TYR HB3 H 1 2.61 . . 1 . . . . . . . . 4011 1 331 . 1 1 48 48 TYR HD1 H 1 6.58 . . 1 . . . . . . . . 4011 1 332 . 1 1 48 48 TYR HD2 H 1 6.58 . . 1 . . . . . . . . 4011 1 333 . 1 1 48 48 TYR HE1 H 1 7.19 . . 1 . . . . . . . . 4011 1 334 . 1 1 48 48 TYR HE2 H 1 7.19 . . 1 . . . . . . . . 4011 1 335 . 1 1 48 48 TYR N N 15 123.5 . . 1 . . . . . . . . 4011 1 336 . 1 1 49 49 THR H H 1 7.79 . . 1 . . . . . . . . 4011 1 337 . 1 1 49 49 THR HA H 1 4.69 . . 1 . . . . . . . . 4011 1 338 . 1 1 49 49 THR HB H 1 3.86 . . 1 . . . . . . . . 4011 1 339 . 1 1 49 49 THR HG21 H 1 1.23 . . 1 . . . . . . . . 4011 1 340 . 1 1 49 49 THR HG22 H 1 1.23 . . 1 . . . . . . . . 4011 1 341 . 1 1 49 49 THR HG23 H 1 1.23 . . 1 . . . . . . . . 4011 1 342 . 1 1 49 49 THR N N 15 121.4 . . 1 . . . . . . . . 4011 1 343 . 1 1 50 50 SER H H 1 8.56 . . 1 . . . . . . . . 4011 1 344 . 1 1 50 50 SER HA H 1 4.09 . . 1 . . . . . . . . 4011 1 345 . 1 1 50 50 SER HB2 H 1 3.96 . . 1 . . . . . . . . 4011 1 346 . 1 1 50 50 SER HB3 H 1 3.96 . . 1 . . . . . . . . 4011 1 347 . 1 1 50 50 SER N N 15 113.5 . . 1 . . . . . . . . 4011 1 348 . 1 1 51 51 SER H H 1 7.69 . . 1 . . . . . . . . 4011 1 349 . 1 1 51 51 SER HA H 1 4.35 . . 1 . . . . . . . . 4011 1 350 . 1 1 51 51 SER HB2 H 1 3.8 . . 2 . . . . . . . . 4011 1 351 . 1 1 51 51 SER HB3 H 1 3.74 . . 2 . . . . . . . . 4011 1 352 . 1 1 51 51 SER N N 15 112.9 . . 1 . . . . . . . . 4011 1 353 . 1 1 52 52 ASP H H 1 7.38 . . 1 . . . . . . . . 4011 1 354 . 1 1 52 52 ASP HA H 1 4.91 . . 1 . . . . . . . . 4011 1 355 . 1 1 52 52 ASP HB2 H 1 2.72 . . 2 . . . . . . . . 4011 1 356 . 1 1 52 52 ASP HB3 H 1 2.36 . . 2 . . . . . . . . 4011 1 357 . 1 1 52 52 ASP N N 15 120.9 . . 1 . . . . . . . . 4011 1 358 . 1 1 53 53 PRO HA H 1 3.45 . . 1 . . . . . . . . 4011 1 359 . 1 1 53 53 PRO HB2 H 1 1.57 . . 1 . . . . . . . . 4011 1 360 . 1 1 53 53 PRO HB3 H 1 1.57 . . 1 . . . . . . . . 4011 1 361 . 1 1 53 53 PRO HG2 H 1 1.88 . . 2 . . . . . . . . 4011 1 362 . 1 1 53 53 PRO HG3 H 1 2.37 . . 2 . . . . . . . . 4011 1 363 . 1 1 53 53 PRO HD2 H 1 3.58 . . 2 . . . . . . . . 4011 1 364 . 1 1 53 53 PRO HD3 H 1 3.18 . . 2 . . . . . . . . 4011 1 365 . 1 1 54 54 LEU H H 1 7.77 . . 1 . . . . . . . . 4011 1 366 . 1 1 54 54 LEU HA H 1 4.88 . . 1 . . . . . . . . 4011 1 367 . 1 1 54 54 LEU HB2 H 1 1.48 . . 2 . . . . . . . . 4011 1 368 . 1 1 54 54 LEU HB3 H 1 1.26 . . 2 . . . . . . . . 4011 1 369 . 1 1 54 54 LEU HG H 1 1.4 . . 1 . . . . . . . . 4011 1 370 . 1 1 54 54 LEU HD11 H 1 0.87 . . 2 . . . . . . . . 4011 1 371 . 1 1 54 54 LEU HD12 H 1 0.87 . . 2 . . . . . . . . 4011 1 372 . 1 1 54 54 LEU HD13 H 1 0.87 . . 2 . . . . . . . . 4011 1 373 . 1 1 54 54 LEU HD21 H 1 0.72 . . 2 . . . . . . . . 4011 1 374 . 1 1 54 54 LEU HD22 H 1 0.72 . . 2 . . . . . . . . 4011 1 375 . 1 1 54 54 LEU HD23 H 1 0.72 . . 2 . . . . . . . . 4011 1 376 . 1 1 54 54 LEU N N 15 128.1 . . 1 . . . . . . . . 4011 1 377 . 1 1 55 55 TRP H H 1 9.67 . . 1 . . . . . . . . 4011 1 378 . 1 1 55 55 TRP HA H 1 5.11 . . 1 . . . . . . . . 4011 1 379 . 1 1 55 55 TRP HB3 H 1 3.15 . . 1 . . . . . . . . 4011 1 380 . 1 1 55 55 TRP HB2 H 1 2.89 . . 1 . . . . . . . . 4011 1 381 . 1 1 55 55 TRP HD1 H 1 7.57 . . 1 . . . . . . . . 4011 1 382 . 1 1 55 55 TRP HE1 H 1 9.44 . . 1 . . . . . . . . 4011 1 383 . 1 1 55 55 TRP HE3 H 1 7.05 . . 1 . . . . . . . . 4011 1 384 . 1 1 55 55 TRP HZ2 H 1 7.41 . . 1 . . . . . . . . 4011 1 385 . 1 1 55 55 TRP HZ3 H 1 7.2 . . 1 . . . . . . . . 4011 1 386 . 1 1 55 55 TRP HH2 H 1 7.46 . . 1 . . . . . . . . 4011 1 387 . 1 1 55 55 TRP N N 15 128.6 . . 1 . . . . . . . . 4011 1 388 . 1 1 55 55 TRP NE1 N 15 131.4 . . 1 . . . . . . . . 4011 1 389 . 1 1 56 56 TYR H H 1 8.49 . . 1 . . . . . . . . 4011 1 390 . 1 1 56 56 TYR HA H 1 6.56 . . 1 . . . . . . . . 4011 1 391 . 1 1 56 56 TYR HB2 H 1 3.1 . . 1 . . . . . . . . 4011 1 392 . 1 1 56 56 TYR HB3 H 1 3.1 . . 1 . . . . . . . . 4011 1 393 . 1 1 56 56 TYR HD1 H 1 7.00 . . 1 . . . . . . . . 4011 1 394 . 1 1 56 56 TYR HD2 H 1 7.00 . . 1 . . . . . . . . 4011 1 395 . 1 1 56 56 TYR HE1 H 1 6.84 . . 1 . . . . . . . . 4011 1 396 . 1 1 56 56 TYR HE2 H 1 6.84 . . 1 . . . . . . . . 4011 1 397 . 1 1 56 56 TYR N N 15 115.8 . . 1 . . . . . . . . 4011 1 398 . 1 1 57 57 VAL H H 1 8.66 . . 1 . . . . . . . . 4011 1 399 . 1 1 57 57 VAL HA H 1 4.51 . . 1 . . . . . . . . 4011 1 400 . 1 1 57 57 VAL HB H 1 2.49 . . 1 . . . . . . . . 4011 1 401 . 1 1 57 57 VAL HG11 H 1 1.11 . . 1 . . . . . . . . 4011 1 402 . 1 1 57 57 VAL HG12 H 1 1.11 . . 1 . . . . . . . . 4011 1 403 . 1 1 57 57 VAL HG13 H 1 1.11 . . 1 . . . . . . . . 4011 1 404 . 1 1 57 57 VAL HG21 H 1 0.86 . . 1 . . . . . . . . 4011 1 405 . 1 1 57 57 VAL HG22 H 1 0.86 . . 1 . . . . . . . . 4011 1 406 . 1 1 57 57 VAL HG23 H 1 0.86 . . 1 . . . . . . . . 4011 1 407 . 1 1 57 57 VAL N N 15 117.9 . . 1 . . . . . . . . 4011 1 408 . 1 1 58 58 THR H H 1 8.54 . . 1 . . . . . . . . 4011 1 409 . 1 1 58 58 THR HA H 1 5.65 . . 1 . . . . . . . . 4011 1 410 . 1 1 58 58 THR HB H 1 3.87 . . 1 . . . . . . . . 4011 1 411 . 1 1 58 58 THR HG21 H 1 1.07 . . 1 . . . . . . . . 4011 1 412 . 1 1 58 58 THR HG22 H 1 1.07 . . 1 . . . . . . . . 4011 1 413 . 1 1 58 58 THR HG23 H 1 1.07 . . 1 . . . . . . . . 4011 1 414 . 1 1 58 58 THR N N 15 124.7 . . 1 . . . . . . . . 4011 1 415 . 1 1 59 59 VAL H H 1 9.37 . . 1 . . . . . . . . 4011 1 416 . 1 1 59 59 VAL HA H 1 4.49 . . 1 . . . . . . . . 4011 1 417 . 1 1 59 59 VAL HB H 1 1.97 . . 1 . . . . . . . . 4011 1 418 . 1 1 59 59 VAL HG11 H 1 0.91 . . 2 . . . . . . . . 4011 1 419 . 1 1 59 59 VAL HG12 H 1 0.91 . . 2 . . . . . . . . 4011 1 420 . 1 1 59 59 VAL HG13 H 1 0.91 . . 2 . . . . . . . . 4011 1 421 . 1 1 59 59 VAL HG21 H 1 0.89 . . 2 . . . . . . . . 4011 1 422 . 1 1 59 59 VAL HG22 H 1 0.89 . . 2 . . . . . . . . 4011 1 423 . 1 1 59 59 VAL HG23 H 1 0.89 . . 2 . . . . . . . . 4011 1 424 . 1 1 59 59 VAL N N 15 126.4 . . 1 . . . . . . . . 4011 1 425 . 1 1 60 60 THR H H 1 8.72 . . 1 . . . . . . . . 4011 1 426 . 1 1 60 60 THR HA H 1 4.89 . . 1 . . . . . . . . 4011 1 427 . 1 1 60 60 THR HB H 1 3.99 . . 1 . . . . . . . . 4011 1 428 . 1 1 60 60 THR HG21 H 1 1.02 . . 1 . . . . . . . . 4011 1 429 . 1 1 60 60 THR HG22 H 1 1.02 . . 1 . . . . . . . . 4011 1 430 . 1 1 60 60 THR HG23 H 1 1.02 . . 1 . . . . . . . . 4011 1 431 . 1 1 60 60 THR N N 15 124.2 . . 1 . . . . . . . . 4011 1 432 . 1 1 61 61 LEU H H 1 8.97 . . 1 . . . . . . . . 4011 1 433 . 1 1 61 61 LEU HA H 1 4.99 . . 1 . . . . . . . . 4011 1 434 . 1 1 61 61 LEU HB2 H 1 1.59 . . 1 . . . . . . . . 4011 1 435 . 1 1 61 61 LEU HB3 H 1 1.32 . . 1 . . . . . . . . 4011 1 436 . 1 1 61 61 LEU HG H 1 1.54 . . 1 . . . . . . . . 4011 1 437 . 1 1 61 61 LEU HD11 H 1 0.81 . . 1 . . . . . . . . 4011 1 438 . 1 1 61 61 LEU HD12 H 1 0.81 . . 1 . . . . . . . . 4011 1 439 . 1 1 61 61 LEU HD13 H 1 0.81 . . 1 . . . . . . . . 4011 1 440 . 1 1 61 61 LEU HD21 H 1 0.59 . . 1 . . . . . . . . 4011 1 441 . 1 1 61 61 LEU HD22 H 1 0.59 . . 1 . . . . . . . . 4011 1 442 . 1 1 61 61 LEU HD23 H 1 0.59 . . 1 . . . . . . . . 4011 1 443 . 1 1 61 61 LEU N N 15 129.4 . . 1 . . . . . . . . 4011 1 444 . 1 1 65 65 GLU H H 1 7.21 . . 1 . . . . . . . . 4011 1 445 . 1 1 65 65 GLU HA H 1 4.4 . . 1 . . . . . . . . 4011 1 446 . 1 1 65 65 GLU HB2 H 1 2.15 . . 2 . . . . . . . . 4011 1 447 . 1 1 65 65 GLU HB3 H 1 2.1 . . 2 . . . . . . . . 4011 1 448 . 1 1 65 65 GLU HG2 H 1 2.5 . . 2 . . . . . . . . 4011 1 449 . 1 1 65 65 GLU HG3 H 1 2.4 . . 2 . . . . . . . . 4011 1 450 . 1 1 65 65 GLU N N 15 120.2 . . 1 . . . . . . . . 4011 1 451 . 1 1 66 66 SER H H 1 8.65 . . 1 . . . . . . . . 4011 1 452 . 1 1 66 66 SER HA H 1 5.66 . . 1 . . . . . . . . 4011 1 453 . 1 1 66 66 SER HB2 H 1 3.89 . . 1 . . . . . . . . 4011 1 454 . 1 1 66 66 SER HB3 H 1 3.74 . . 1 . . . . . . . . 4011 1 455 . 1 1 66 66 SER N N 15 121.00 . . 1 . . . . . . . . 4011 1 456 . 1 1 67 67 PHE H H 1 8.52 . . 1 . . . . . . . . 4011 1 457 . 1 1 67 67 PHE HA H 1 4.94 . . 1 . . . . . . . . 4011 1 458 . 1 1 67 67 PHE HB2 H 1 3.2 . . 1 . . . . . . . . 4011 1 459 . 1 1 67 67 PHE HB3 H 1 3.2 . . 1 . . . . . . . . 4011 1 460 . 1 1 67 67 PHE HD1 H 1 6.87 . . 1 . . . . . . . . 4011 1 461 . 1 1 67 67 PHE HD2 H 1 6.87 . . 1 . . . . . . . . 4011 1 462 . 1 1 67 67 PHE N N 15 117.8 . . 1 . . . . . . . . 4011 1 463 . 1 1 68 68 GLU H H 1 8.62 . . 1 . . . . . . . . 4011 1 464 . 1 1 68 68 GLU HA H 1 5.9 . . 1 . . . . . . . . 4011 1 465 . 1 1 68 68 GLU HB2 H 1 2.39 . . 2 . . . . . . . . 4011 1 466 . 1 1 68 68 GLU HB3 H 1 2.28 . . 2 . . . . . . . . 4011 1 467 . 1 1 68 68 GLU HG2 H 1 2.55 . . 2 . . . . . . . . 4011 1 468 . 1 1 68 68 GLU HG3 H 1 2.48 . . 2 . . . . . . . . 4011 1 469 . 1 1 68 68 GLU N N 15 118.8 . . 1 . . . . . . . . 4011 1 470 . 1 1 69 69 TYR H H 1 9.00 . . 1 . . . . . . . . 4011 1 471 . 1 1 69 69 TYR HA H 1 5.26 . . 1 . . . . . . . . 4011 1 472 . 1 1 69 69 TYR HB2 H 1 2.88 . . 1 . . . . . . . . 4011 1 473 . 1 1 69 69 TYR HB3 H 1 2.88 . . 1 . . . . . . . . 4011 1 474 . 1 1 69 69 TYR HD1 H 1 6.87 . . 1 . . . . . . . . 4011 1 475 . 1 1 69 69 TYR HD2 H 1 6.87 . . 1 . . . . . . . . 4011 1 476 . 1 1 69 69 TYR HE1 H 1 6.99 . . 1 . . . . . . . . 4011 1 477 . 1 1 69 69 TYR HE2 H 1 6.99 . . 1 . . . . . . . . 4011 1 478 . 1 1 69 69 TYR N N 15 116.8 . . 1 . . . . . . . . 4011 1 479 . 1 1 70 70 LYS H H 1 9.13 . . 1 . . . . . . . . 4011 1 480 . 1 1 70 70 LYS HA H 1 4.22 . . 1 . . . . . . . . 4011 1 481 . 1 1 70 70 LYS HB2 H 1 1.94 . . 2 . . . . . . . . 4011 1 482 . 1 1 70 70 LYS HB3 H 1 2.69 . . 4 . . . . . . . . 4011 1 483 . 1 1 70 70 LYS HG2 H 1 2.47 . . 4 . . . . . . . . 4011 1 484 . 1 1 70 70 LYS HG3 H 1 2.19 . . 4 . . . . . . . . 4011 1 485 . 1 1 70 70 LYS HD2 H 1 0.89 . . 4 . . . . . . . . 4011 1 486 . 1 1 70 70 LYS HE2 H 1 0.67 . . 4 . . . . . . . . 4011 1 487 . 1 1 70 70 LYS N N 15 118.1 . . 1 . . . . . . . . 4011 1 488 . 1 1 71 71 PHE H H 1 8.86 . . 1 . . . . . . . . 4011 1 489 . 1 1 71 71 PHE HA H 1 5.58 . . 1 . . . . . . . . 4011 1 490 . 1 1 71 71 PHE HB3 H 1 3.11 . . 1 . . . . . . . . 4011 1 491 . 1 1 71 71 PHE HB2 H 1 2.78 . . 1 . . . . . . . . 4011 1 492 . 1 1 71 71 PHE HD1 H 1 6.68 . . 1 . . . . . . . . 4011 1 493 . 1 1 71 71 PHE HD2 H 1 6.68 . . 1 . . . . . . . . 4011 1 494 . 1 1 71 71 PHE HE1 H 1 7.54 . . 1 . . . . . . . . 4011 1 495 . 1 1 71 71 PHE HE2 H 1 7.54 . . 1 . . . . . . . . 4011 1 496 . 1 1 71 71 PHE N N 15 116.4 . . 1 . . . . . . . . 4011 1 497 . 1 1 72 72 ILE H H 1 8.96 . . 1 . . . . . . . . 4011 1 498 . 1 1 72 72 ILE HA H 1 5.35 . . 1 . . . . . . . . 4011 1 499 . 1 1 72 72 ILE HB H 1 1.28 . . 1 . . . . . . . . 4011 1 500 . 1 1 72 72 ILE HG12 H 1 1.16 . . 2 . . . . . . . . 4011 1 501 . 1 1 72 72 ILE HG13 H 1 0.69 . . 2 . . . . . . . . 4011 1 502 . 1 1 72 72 ILE HG21 H 1 -0.2 . . 1 . . . . . . . . 4011 1 503 . 1 1 72 72 ILE HG22 H 1 -0.2 . . 1 . . . . . . . . 4011 1 504 . 1 1 72 72 ILE HG23 H 1 -0.2 . . 1 . . . . . . . . 4011 1 505 . 1 1 72 72 ILE HD11 H 1 0.2 . . 1 . . . . . . . . 4011 1 506 . 1 1 72 72 ILE HD12 H 1 0.2 . . 1 . . . . . . . . 4011 1 507 . 1 1 72 72 ILE HD13 H 1 0.2 . . 1 . . . . . . . . 4011 1 508 . 1 1 72 72 ILE N N 15 110.9 . . 1 . . . . . . . . 4011 1 509 . 1 1 73 73 ARG H H 1 9.14 . . 1 . . . . . . . . 4011 1 510 . 1 1 73 73 ARG HA H 1 4.88 . . 1 . . . . . . . . 4011 1 511 . 1 1 73 73 ARG HB2 H 1 1.28 . . 2 . . . . . . . . 4011 1 512 . 1 1 73 73 ARG HB3 H 1 1.24 . . 2 . . . . . . . . 4011 1 513 . 1 1 73 73 ARG HG2 H 1 1.65 . . 2 . . . . . . . . 4011 1 514 . 1 1 73 73 ARG HG3 H 1 1.4 . . 2 . . . . . . . . 4011 1 515 . 1 1 73 73 ARG HD2 H 1 3.09 . . 1 . . . . . . . . 4011 1 516 . 1 1 73 73 ARG N N 15 120.4 . . 1 . . . . . . . . 4011 1 517 . 1 1 74 74 ILE H H 1 8.74 . . 1 . . . . . . . . 4011 1 518 . 1 1 74 74 ILE HA H 1 4.81 . . 1 . . . . . . . . 4011 1 519 . 1 1 74 74 ILE HB H 1 1.74 . . 1 . . . . . . . . 4011 1 520 . 1 1 74 74 ILE HG12 H 1 1.24 . . 2 . . . . . . . . 4011 1 521 . 1 1 74 74 ILE HG13 H 1 0.85 . . 2 . . . . . . . . 4011 1 522 . 1 1 74 74 ILE HG21 H 1 0.89 . . 1 . . . . . . . . 4011 1 523 . 1 1 74 74 ILE HG22 H 1 0.89 . . 1 . . . . . . . . 4011 1 524 . 1 1 74 74 ILE HG23 H 1 0.89 . . 1 . . . . . . . . 4011 1 525 . 1 1 74 74 ILE HD11 H 1 0.23 . . 1 . . . . . . . . 4011 1 526 . 1 1 74 74 ILE HD12 H 1 0.23 . . 1 . . . . . . . . 4011 1 527 . 1 1 74 74 ILE HD13 H 1 0.23 . . 1 . . . . . . . . 4011 1 528 . 1 1 74 74 ILE N N 15 121.1 . . 1 . . . . . . . . 4011 1 529 . 1 1 75 75 GLU H H 1 8.79 . . 1 . . . . . . . . 4011 1 530 . 1 1 75 75 GLU HA H 1 4.4 . . 1 . . . . . . . . 4011 1 531 . 1 1 75 75 GLU HB3 H 1 2.24 . . 1 . . . . . . . . 4011 1 532 . 1 1 75 75 GLU HB2 H 1 2.18 . . 1 . . . . . . . . 4011 1 533 . 1 1 75 75 GLU HG2 H 1 2.39 . . 2 . . . . . . . . 4011 1 534 . 1 1 75 75 GLU HG3 H 1 2.31 . . 2 . . . . . . . . 4011 1 535 . 1 1 75 75 GLU N N 15 125.6 . . 1 . . . . . . . . 4011 1 536 . 1 1 76 76 SER H H 1 9.04 . . 1 . . . . . . . . 4011 1 537 . 1 1 76 76 SER HA H 1 4.21 . . 1 . . . . . . . . 4011 1 538 . 1 1 76 76 SER HB3 H 1 4.05 . . 1 . . . . . . . . 4011 1 539 . 1 1 76 76 SER HB2 H 1 3.88 . . 1 . . . . . . . . 4011 1 540 . 1 1 76 76 SER N N 15 117.1 . . 1 . . . . . . . . 4011 1 541 . 1 1 77 77 ASP H H 1 7.64 . . 1 . . . . . . . . 4011 1 542 . 1 1 77 77 ASP HA H 1 4.6 . . 1 . . . . . . . . 4011 1 543 . 1 1 77 77 ASP HB2 H 1 3.09 . . 1 . . . . . . . . 4011 1 544 . 1 1 77 77 ASP HB3 H 1 2.53 . . 1 . . . . . . . . 4011 1 545 . 1 1 77 77 ASP N N 15 119.1 . . 1 . . . . . . . . 4011 1 546 . 1 1 78 78 ASP H H 1 8.24 . . 1 . . . . . . . . 4011 1 547 . 1 1 78 78 ASP HA H 1 4.22 . . 1 . . . . . . . . 4011 1 548 . 1 1 78 78 ASP HB3 H 1 3.13 . . 1 . . . . . . . . 4011 1 549 . 1 1 78 78 ASP HB2 H 1 2.97 . . 1 . . . . . . . . 4011 1 550 . 1 1 78 78 ASP N N 15 113.2 . . 1 . . . . . . . . 4011 1 551 . 1 1 79 79 SER H H 1 8.02 . . 1 . . . . . . . . 4011 1 552 . 1 1 79 79 SER HA H 1 4.34 . . 1 . . . . . . . . 4011 1 553 . 1 1 79 79 SER HB2 H 1 3.87 . . 1 . . . . . . . . 4011 1 554 . 1 1 79 79 SER HB3 H 1 3.87 . . 1 . . . . . . . . 4011 1 555 . 1 1 79 79 SER N N 15 116.00 . . 1 . . . . . . . . 4011 1 556 . 1 1 80 80 VAL H H 1 8.21 . . 1 . . . . . . . . 4011 1 557 . 1 1 80 80 VAL HA H 1 4.95 . . 1 . . . . . . . . 4011 1 558 . 1 1 80 80 VAL HB H 1 1.94 . . 1 . . . . . . . . 4011 1 559 . 1 1 80 80 VAL HG11 H 1 0.86 . . 1 . . . . . . . . 4011 1 560 . 1 1 80 80 VAL HG12 H 1 0.86 . . 1 . . . . . . . . 4011 1 561 . 1 1 80 80 VAL HG13 H 1 0.86 . . 1 . . . . . . . . 4011 1 562 . 1 1 80 80 VAL HG21 H 1 0.54 . . 1 . . . . . . . . 4011 1 563 . 1 1 80 80 VAL HG22 H 1 0.54 . . 1 . . . . . . . . 4011 1 564 . 1 1 80 80 VAL HG23 H 1 0.54 . . 1 . . . . . . . . 4011 1 565 . 1 1 80 80 VAL N N 15 119.9 . . 1 . . . . . . . . 4011 1 566 . 1 1 81 81 GLU H H 1 9.32 . . 1 . . . . . . . . 4011 1 567 . 1 1 81 81 GLU HA H 1 4.97 . . 1 . . . . . . . . 4011 1 568 . 1 1 81 81 GLU HB3 H 1 2.17 . . 1 . . . . . . . . 4011 1 569 . 1 1 81 81 GLU HB2 H 1 1.98 . . 1 . . . . . . . . 4011 1 570 . 1 1 81 81 GLU HG2 H 1 2.43 . . 1 . . . . . . . . 4011 1 571 . 1 1 81 81 GLU HG3 H 1 2.43 . . 1 . . . . . . . . 4011 1 572 . 1 1 81 81 GLU N N 15 126.6 . . 1 . . . . . . . . 4011 1 573 . 1 1 82 82 TRP H H 1 9.19 . . 1 . . . . . . . . 4011 1 574 . 1 1 82 82 TRP HA H 1 4.78 . . 1 . . . . . . . . 4011 1 575 . 1 1 82 82 TRP HB3 H 1 3.43 . . 1 . . . . . . . . 4011 1 576 . 1 1 82 82 TRP HB2 H 1 3.08 . . 1 . . . . . . . . 4011 1 577 . 1 1 82 82 TRP HD1 H 1 7.33 . . 1 . . . . . . . . 4011 1 578 . 1 1 82 82 TRP HE1 H 1 10.29 . . 1 . . . . . . . . 4011 1 579 . 1 1 82 82 TRP HE3 H 1 7.37 . . 1 . . . . . . . . 4011 1 580 . 1 1 82 82 TRP HZ2 H 1 7.51 . . 1 . . . . . . . . 4011 1 581 . 1 1 82 82 TRP HZ3 H 1 7.01 . . 1 . . . . . . . . 4011 1 582 . 1 1 82 82 TRP HH2 H 1 7.31 . . 1 . . . . . . . . 4011 1 583 . 1 1 82 82 TRP N N 15 126.00 . . 1 . . . . . . . . 4011 1 584 . 1 1 82 82 TRP NE1 N 15 130.1 . . 1 . . . . . . . . 4011 1 585 . 1 1 83 83 GLU H H 1 7.49 . . 1 . . . . . . . . 4011 1 586 . 1 1 83 83 GLU HA H 1 3.63 . . 1 . . . . . . . . 4011 1 587 . 1 1 83 83 GLU HB2 H 1 1.89 . . 1 . . . . . . . . 4011 1 588 . 1 1 83 83 GLU HB3 H 1 1.7 . . 1 . . . . . . . . 4011 1 589 . 1 1 83 83 GLU HG2 H 1 2.02 . . 1 . . . . . . . . 4011 1 590 . 1 1 83 83 GLU HG3 H 1 2.02 . . 1 . . . . . . . . 4011 1 591 . 1 1 83 83 GLU N N 15 119.3 . . 1 . . . . . . . . 4011 1 592 . 1 1 84 84 SER H H 1 9.27 . . 1 . . . . . . . . 4011 1 593 . 1 1 84 84 SER HA H 1 4.3 . . 1 . . . . . . . . 4011 1 594 . 1 1 84 84 SER HB2 H 1 4.04 . . 1 . . . . . . . . 4011 1 595 . 1 1 84 84 SER HB3 H 1 3.72 . . 1 . . . . . . . . 4011 1 596 . 1 1 84 84 SER N N 15 117.6 . . 1 . . . . . . . . 4011 1 597 . 1 1 85 85 ASP H H 1 8.32 . . 1 . . . . . . . . 4011 1 598 . 1 1 85 85 ASP HA H 1 4.12 . . 1 . . . . . . . . 4011 1 599 . 1 1 85 85 ASP HB3 H 1 2.56 . . 1 . . . . . . . . 4011 1 600 . 1 1 85 85 ASP HB2 H 1 2.38 . . 1 . . . . . . . . 4011 1 601 . 1 1 85 85 ASP N N 15 121.1 . . 1 . . . . . . . . 4011 1 602 . 1 1 86 86 PRO HA H 1 4.44 . . 1 . . . . . . . . 4011 1 603 . 1 1 86 86 PRO HB2 H 1 2.3 . . 1 . . . . . . . . 4011 1 604 . 1 1 86 86 PRO HB3 H 1 2.3 . . 1 . . . . . . . . 4011 1 605 . 1 1 86 86 PRO HG2 H 1 1.9 . . 2 . . . . . . . . 4011 1 606 . 1 1 86 86 PRO HG3 H 1 1.57 . . 2 . . . . . . . . 4011 1 607 . 1 1 86 86 PRO HD2 H 1 3.37 . . 1 . . . . . . . . 4011 1 608 . 1 1 86 86 PRO HD3 H 1 3.37 . . 1 . . . . . . . . 4011 1 609 . 1 1 87 87 ASN H H 1 8.4 . . 1 . . . . . . . . 4011 1 610 . 1 1 87 87 ASN HA H 1 4.35 . . 1 . . . . . . . . 4011 1 611 . 1 1 87 87 ASN HB3 H 1 2.87 . . 1 . . . . . . . . 4011 1 612 . 1 1 87 87 ASN HB2 H 1 2.71 . . 1 . . . . . . . . 4011 1 613 . 1 1 87 87 ASN HD21 H 1 7.68 . . 2 . . . . . . . . 4011 1 614 . 1 1 87 87 ASN HD22 H 1 6.38 . . 2 . . . . . . . . 4011 1 615 . 1 1 87 87 ASN N N 15 114.7 . . 1 . . . . . . . . 4011 1 616 . 1 1 87 87 ASN ND2 N 15 110.7 . . 1 . . . . . . . . 4011 1 617 . 1 1 88 88 ARG H H 1 8.41 . . 1 . . . . . . . . 4011 1 618 . 1 1 88 88 ARG HA H 1 4.16 . . 1 . . . . . . . . 4011 1 619 . 1 1 88 88 ARG HB3 H 1 1.1 . . 1 . . . . . . . . 4011 1 620 . 1 1 88 88 ARG HB2 H 1 -0.06 . . 1 . . . . . . . . 4011 1 621 . 1 1 88 88 ARG N N 15 121.9 . . 1 . . . . . . . . 4011 1 622 . 1 1 89 89 GLU H H 1 8.36 . . 1 . . . . . . . . 4011 1 623 . 1 1 89 89 GLU HA H 1 5.28 . . 1 . . . . . . . . 4011 1 624 . 1 1 89 89 GLU HB2 H 1 2.08 . . 1 . . . . . . . . 4011 1 625 . 1 1 89 89 GLU HB3 H 1 1.89 . . 1 . . . . . . . . 4011 1 626 . 1 1 89 89 GLU HG2 H 1 2.29 . . 1 . . . . . . . . 4011 1 627 . 1 1 89 89 GLU HG3 H 1 2.29 . . 1 . . . . . . . . 4011 1 628 . 1 1 89 89 GLU N N 15 117.5 . . 1 . . . . . . . . 4011 1 629 . 1 1 90 90 TYR H H 1 8.33 . . 1 . . . . . . . . 4011 1 630 . 1 1 90 90 TYR HA H 1 4.59 . . 1 . . . . . . . . 4011 1 631 . 1 1 90 90 TYR HB2 H 1 3.04 . . 1 . . . . . . . . 4011 1 632 . 1 1 90 90 TYR HB3 H 1 1.74 . . 1 . . . . . . . . 4011 1 633 . 1 1 90 90 TYR HD1 H 1 7.00 . . 1 . . . . . . . . 4011 1 634 . 1 1 90 90 TYR HD2 H 1 7.00 . . 1 . . . . . . . . 4011 1 635 . 1 1 90 90 TYR HE1 H 1 6.56 . . 1 . . . . . . . . 4011 1 636 . 1 1 90 90 TYR HE2 H 1 6.56 . . 1 . . . . . . . . 4011 1 637 . 1 1 90 90 TYR N N 15 123.6 . . 1 . . . . . . . . 4011 1 638 . 1 1 91 91 THR H H 1 6.32 . . 1 . . . . . . . . 4011 1 639 . 1 1 91 91 THR HA H 1 4.63 . . 1 . . . . . . . . 4011 1 640 . 1 1 91 91 THR HB H 1 3.42 . . 1 . . . . . . . . 4011 1 641 . 1 1 91 91 THR HG21 H 1 0.79 . . 1 . . . . . . . . 4011 1 642 . 1 1 91 91 THR HG22 H 1 0.79 . . 1 . . . . . . . . 4011 1 643 . 1 1 91 91 THR HG23 H 1 0.79 . . 1 . . . . . . . . 4011 1 644 . 1 1 91 91 THR N N 15 121.1 . . 1 . . . . . . . . 4011 1 645 . 1 1 92 92 VAL H H 1 8.64 . . 1 . . . . . . . . 4011 1 646 . 1 1 92 92 VAL HA H 1 3.81 . . 1 . . . . . . . . 4011 1 647 . 1 1 92 92 VAL HB H 1 2.3 . . 1 . . . . . . . . 4011 1 648 . 1 1 92 92 VAL HG11 H 1 1.04 . . 1 . . . . . . . . 4011 1 649 . 1 1 92 92 VAL HG12 H 1 1.04 . . 1 . . . . . . . . 4011 1 650 . 1 1 92 92 VAL HG13 H 1 1.04 . . 1 . . . . . . . . 4011 1 651 . 1 1 92 92 VAL HG21 H 1 1.35 . . 1 . . . . . . . . 4011 1 652 . 1 1 92 92 VAL HG22 H 1 1.35 . . 1 . . . . . . . . 4011 1 653 . 1 1 92 92 VAL HG23 H 1 1.35 . . 1 . . . . . . . . 4011 1 654 . 1 1 92 92 VAL N N 15 128.4 . . 1 . . . . . . . . 4011 1 655 . 1 1 93 93 PRO HA H 1 4.13 . . 1 . . . . . . . . 4011 1 656 . 1 1 93 93 PRO HB2 H 1 2.33 . . 2 . . . . . . . . 4011 1 657 . 1 1 93 93 PRO HB3 H 1 1.76 . . 2 . . . . . . . . 4011 1 658 . 1 1 93 93 PRO HG2 H 1 1.99 . . 2 . . . . . . . . 4011 1 659 . 1 1 93 93 PRO HG3 H 1 1.9 . . 2 . . . . . . . . 4011 1 660 . 1 1 93 93 PRO HD2 H 1 3.52 . . 2 . . . . . . . . 4011 1 661 . 1 1 93 93 PRO HD3 H 1 3.35 . . 2 . . . . . . . . 4011 1 662 . 1 1 94 94 GLN H H 1 8.23 . . 1 . . . . . . . . 4011 1 663 . 1 1 94 94 GLN HA H 1 4.37 . . 1 . . . . . . . . 4011 1 664 . 1 1 94 94 GLN HB2 H 1 2.17 . . 2 . . . . . . . . 4011 1 665 . 1 1 94 94 GLN HB3 H 1 2.09 . . 2 . . . . . . . . 4011 1 666 . 1 1 94 94 GLN HG2 H 1 2.42 . . 1 . . . . . . . . 4011 1 667 . 1 1 94 94 GLN HG3 H 1 2.42 . . 1 . . . . . . . . 4011 1 668 . 1 1 94 94 GLN HE21 H 1 7.32 . . 2 . . . . . . . . 4011 1 669 . 1 1 94 94 GLN HE22 H 1 6.72 . . 2 . . . . . . . . 4011 1 670 . 1 1 94 94 GLN N N 15 122.7 . . 1 . . . . . . . . 4011 1 671 . 1 1 94 94 GLN NE2 N 15 110.6 . . 1 . . . . . . . . 4011 1 672 . 1 1 95 95 ALA H H 1 8.85 . . 1 . . . . . . . . 4011 1 673 . 1 1 95 95 ALA HA H 1 4.38 . . 1 . . . . . . . . 4011 1 674 . 1 1 95 95 ALA HB1 H 1 0.68 . . 1 . . . . . . . . 4011 1 675 . 1 1 95 95 ALA HB2 H 1 0.68 . . 1 . . . . . . . . 4011 1 676 . 1 1 95 95 ALA HB3 H 1 0.68 . . 1 . . . . . . . . 4011 1 677 . 1 1 96 96 CYS H H 1 7.4 . . 1 . . . . . . . . 4011 1 678 . 1 1 96 96 CYS HB2 H 1 3.95 . . 2 . . . . . . . . 4011 1 679 . 1 1 96 96 CYS HB3 H 1 3.37 . . 2 . . . . . . . . 4011 1 680 . 1 1 97 97 GLY H H 1 7.09 . . 1 . . . . . . . . 4011 1 681 . 1 1 97 97 GLY HA2 H 1 3.33 . . 2 . . . . . . . . 4011 1 682 . 1 1 97 97 GLY HA3 H 1 3.08 . . 2 . . . . . . . . 4011 1 683 . 1 1 97 97 GLY N N 15 127.5 . . 9 . . . . . . . . 4011 1 684 . 1 1 98 98 THR H H 1 8.68 . . 1 . . . . . . . . 4011 1 685 . 1 1 98 98 THR HA H 1 4.37 . . 1 . . . . . . . . 4011 1 686 . 1 1 98 98 THR HB H 1 4.00 . . 1 . . . . . . . . 4011 1 687 . 1 1 98 98 THR HG21 H 1 1.12 . . 1 . . . . . . . . 4011 1 688 . 1 1 98 98 THR HG22 H 1 1.12 . . 1 . . . . . . . . 4011 1 689 . 1 1 98 98 THR HG23 H 1 1.12 . . 1 . . . . . . . . 4011 1 690 . 1 1 98 98 THR N N 15 125.4 . . 1 . . . . . . . . 4011 1 691 . 1 1 99 99 SER H H 1 8.7 . . 1 . . . . . . . . 4011 1 692 . 1 1 99 99 SER HA H 1 4.72 . . 1 . . . . . . . . 4011 1 693 . 1 1 99 99 SER HB2 H 1 4.15 . . 2 . . . . . . . . 4011 1 694 . 1 1 99 99 SER HB3 H 1 3.89 . . 2 . . . . . . . . 4011 1 695 . 1 1 99 99 SER N N 15 124.00 . . 9 . . . . . . . . 4011 1 696 . 1 1 100 100 THR H H 1 7.89 . . 1 . . . . . . . . 4011 1 697 . 1 1 100 100 THR HA H 1 5.28 . . 1 . . . . . . . . 4011 1 698 . 1 1 100 100 THR HB H 1 4.28 . . 1 . . . . . . . . 4011 1 699 . 1 1 100 100 THR HG21 H 1 1.23 . . 1 . . . . . . . . 4011 1 700 . 1 1 100 100 THR HG22 H 1 1.23 . . 1 . . . . . . . . 4011 1 701 . 1 1 100 100 THR HG23 H 1 1.23 . . 1 . . . . . . . . 4011 1 702 . 1 1 100 100 THR N N 15 114.4 . . 1 . . . . . . . . 4011 1 703 . 1 1 101 101 ALA H H 1 8.23 . . 1 . . . . . . . . 4011 1 704 . 1 1 101 101 ALA HA H 1 4.57 . . 1 . . . . . . . . 4011 1 705 . 1 1 101 101 ALA HB1 H 1 1.35 . . 1 . . . . . . . . 4011 1 706 . 1 1 101 101 ALA HB2 H 1 1.35 . . 1 . . . . . . . . 4011 1 707 . 1 1 101 101 ALA HB3 H 1 1.35 . . 1 . . . . . . . . 4011 1 708 . 1 1 101 101 ALA N N 15 120.8 . . 1 . . . . . . . . 4011 1 709 . 1 1 102 102 THR H H 1 8.46 . . 1 . . . . . . . . 4011 1 710 . 1 1 102 102 THR HA H 1 5.12 . . 1 . . . . . . . . 4011 1 711 . 1 1 102 102 THR HB H 1 3.82 . . 1 . . . . . . . . 4011 1 712 . 1 1 102 102 THR HG21 H 1 1.03 . . 1 . . . . . . . . 4011 1 713 . 1 1 102 102 THR HG22 H 1 1.03 . . 1 . . . . . . . . 4011 1 714 . 1 1 102 102 THR HG23 H 1 1.03 . . 1 . . . . . . . . 4011 1 715 . 1 1 102 102 THR N N 15 116.6 . . 1 . . . . . . . . 4011 1 716 . 1 1 103 103 VAL H H 1 9.2 . . 1 . . . . . . . . 4011 1 717 . 1 1 103 103 VAL HA H 1 4.05 . . 1 . . . . . . . . 4011 1 718 . 1 1 103 103 VAL HB H 1 1.4 . . 1 . . . . . . . . 4011 1 719 . 1 1 103 103 VAL HG11 H 1 0.76 . . 1 . . . . . . . . 4011 1 720 . 1 1 103 103 VAL HG12 H 1 0.76 . . 1 . . . . . . . . 4011 1 721 . 1 1 103 103 VAL HG13 H 1 0.76 . . 1 . . . . . . . . 4011 1 722 . 1 1 103 103 VAL HG21 H 1 -0.18 . . 1 . . . . . . . . 4011 1 723 . 1 1 103 103 VAL HG22 H 1 -0.18 . . 1 . . . . . . . . 4011 1 724 . 1 1 103 103 VAL HG23 H 1 -0.18 . . 1 . . . . . . . . 4011 1 725 . 1 1 103 103 VAL N N 15 131.4 . . 1 . . . . . . . . 4011 1 726 . 1 1 104 104 THR H H 1 8.5 . . 1 . . . . . . . . 4011 1 727 . 1 1 104 104 THR HA H 1 5.03 . . 1 . . . . . . . . 4011 1 728 . 1 1 104 104 THR HB H 1 4.11 . . 1 . . . . . . . . 4011 1 729 . 1 1 104 104 THR HG21 H 1 1.19 . . 1 . . . . . . . . 4011 1 730 . 1 1 104 104 THR HG22 H 1 1.19 . . 1 . . . . . . . . 4011 1 731 . 1 1 104 104 THR HG23 H 1 1.19 . . 1 . . . . . . . . 4011 1 732 . 1 1 104 104 THR N N 15 121.6 . . 1 . . . . . . . . 4011 1 733 . 1 1 105 105 ASP H H 1 8.9 . . 1 . . . . . . . . 4011 1 734 . 1 1 105 105 ASP HA H 1 5.41 . . 1 . . . . . . . . 4011 1 735 . 1 1 105 105 ASP HB2 H 1 2.76 . . 1 . . . . . . . . 4011 1 736 . 1 1 105 105 ASP HB3 H 1 2.76 . . 1 . . . . . . . . 4011 1 737 . 1 1 105 105 ASP N N 15 125.7 . . 1 . . . . . . . . 4011 1 738 . 1 1 106 106 THR H H 1 9.08 . . 1 . . . . . . . . 4011 1 739 . 1 1 106 106 THR HA H 1 4.91 . . 1 . . . . . . . . 4011 1 740 . 1 1 106 106 THR HB H 1 4.03 . . 1 . . . . . . . . 4011 1 741 . 1 1 106 106 THR HG21 H 1 1.38 . . 1 . . . . . . . . 4011 1 742 . 1 1 106 106 THR HG22 H 1 1.38 . . 1 . . . . . . . . 4011 1 743 . 1 1 106 106 THR HG23 H 1 1.38 . . 1 . . . . . . . . 4011 1 744 . 1 1 106 106 THR N N 15 117.6 . . 1 . . . . . . . . 4011 1 745 . 1 1 107 107 TRP H H 1 8.43 . . 1 . . . . . . . . 4011 1 746 . 1 1 107 107 TRP HA H 1 4.53 . . 1 . . . . . . . . 4011 1 747 . 1 1 107 107 TRP HB3 H 1 3.28 . . 1 . . . . . . . . 4011 1 748 . 1 1 107 107 TRP HB2 H 1 3.16 . . 1 . . . . . . . . 4011 1 749 . 1 1 107 107 TRP HD1 H 1 7.19 . . 1 . . . . . . . . 4011 1 750 . 1 1 107 107 TRP HE1 H 1 10.58 . . 1 . . . . . . . . 4011 1 751 . 1 1 107 107 TRP HE3 H 1 7.25 . . 1 . . . . . . . . 4011 1 752 . 1 1 107 107 TRP HZ2 H 1 7.32 . . 1 . . . . . . . . 4011 1 753 . 1 1 107 107 TRP HZ3 H 1 6.67 . . 1 . . . . . . . . 4011 1 754 . 1 1 107 107 TRP N N 15 128.1 . . 1 . . . . . . . . 4011 1 755 . 1 1 107 107 TRP NE1 N 15 132.9 . . 1 . . . . . . . . 4011 1 756 . 1 1 108 108 ARG H H 1 8.02 . . 1 . . . . . . . . 4011 1 757 . 1 1 108 108 ARG HA H 1 4.43 . . 1 . . . . . . . . 4011 1 758 . 1 1 108 108 ARG HB2 H 1 1.96 . . 1 . . . . . . . . 4011 1 759 . 1 1 108 108 ARG HB3 H 1 1.79 . . 1 . . . . . . . . 4011 1 760 . 1 1 108 108 ARG HD2 H 1 3.57 . . 1 . . . . . . . . 4011 1 761 . 1 1 108 108 ARG HD3 H 1 3.57 . . 1 . . . . . . . . 4011 1 762 . 1 1 108 108 ARG N N 15 135.2 . . 1 . . . . . . . . 4011 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 4011 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the set of peak assignments for residues P512 and T513 arising from the cis conformer of P512. ; _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 . 4011 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 . 1 1 4 4 PRO HA H 1 4.44 . . 1 . . . . . . . . 4011 2 2 . 1 1 4 4 PRO HB2 H 1 1.34 . . 1 . . . . . . . . 4011 2 3 . 1 1 4 4 PRO HB3 H 1 1.34 . . 1 . . . . . . . . 4011 2 4 . 1 1 4 4 PRO HD3 H 1 3.51 . . 1 . . . . . . . . 4011 2 5 . 1 1 4 4 PRO HD2 H 1 3.51 . . 1 . . . . . . . . 4011 2 6 . 1 1 5 5 THR H H 1 8.4 . . 1 . . . . . . . . 4011 2 7 . 1 1 5 5 THR HA H 1 4.3 . . 1 . . . . . . . . 4011 2 8 . 1 1 5 5 THR HG21 H 1 1.27 . . 1 . . . . . . . . 4011 2 9 . 1 1 5 5 THR HG22 H 1 1.27 . . 1 . . . . . . . . 4011 2 10 . 1 1 5 5 THR HG23 H 1 1.27 . . 1 . . . . . . . . 4011 2 11 . 1 1 5 5 THR N N 15 108.5 . . 1 . . . . . . . . 4011 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 4011 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the peak assignment for residue T513 arising from the cis conformer of P512. The second shift if T513 HG2 is only observed for proteolytically-derived SBD samples (not in the recombinant sample) due to different glycosylation levels of T513. ; _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 . 4011 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 . 1 1 5 5 THR HG21 H 1 1.37 . . 1 . . . . . . . . 4011 3 2 . 1 1 5 5 THR HG22 H 1 1.37 . . 1 . . . . . . . . 4011 3 3 . 1 1 5 5 THR HG23 H 1 1.37 . . 1 . . . . . . . . 4011 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 4011 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the set of peak assignments for residues P512 and T513 arising from the trans conformer of P512. ; _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 . 4011 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 . 1 1 4 4 PRO HA H 1 4.47 . . 1 . . . . . . . . 4011 4 2 . 1 1 4 4 PRO HB2 H 1 1.31 . . 1 . . . . . . . . 4011 4 3 . 1 1 4 4 PRO HB3 H 1 1.31 . . 1 . . . . . . . . 4011 4 4 . 1 1 4 4 PRO HD3 H 1 3.61 . . 2 . . . . . . . . 4011 4 5 . 1 1 4 4 PRO HD2 H 1 3.54 . . 2 . . . . . . . . 4011 4 6 . 1 1 5 5 THR H H 1 8.36 . . 1 . . . . . . . . 4011 4 7 . 1 1 5 5 THR HA H 1 4.33 . . 1 . . . . . . . . 4011 4 8 . 1 1 5 5 THR HG21 H 1 1.27 . . 1 . . . . . . . . 4011 4 9 . 1 1 5 5 THR HG22 H 1 1.27 . . 1 . . . . . . . . 4011 4 10 . 1 1 5 5 THR HG23 H 1 1.27 . . 1 . . . . . . . . 4011 4 11 . 1 1 5 5 THR N N 15 122.8 . . 1 . . . . . . . . 4011 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 4011 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the peak assignments for residue T513 arising from the trans conformer of P512. The shift if T513 HG2 is only observed for proteolytically-derived SBD samples (not in the recombinant sample) due to different glycosylation levels of T513. ; _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 . 4011 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 . 1 1 5 5 THR HG21 H 1 1.39 . . 1 . . . . . . . . 4011 5 2 . 1 1 5 5 THR HG22 H 1 1.39 . . 1 . . . . . . . . 4011 5 3 . 1 1 5 5 THR HG23 H 1 1.39 . . 1 . . . . . . . . 4011 5 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_six _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_six _Assigned_chem_shift_list.Entry_ID 4011 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the set of peak assignments for residues P570, A571 and G572 arising from the cis conformer of P570. ; _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 . 4011 6 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 62 62 PRO HA H 1 4.55 . . 1 . . . . . . . . 4011 6 2 . 1 1 62 62 PRO HB2 H 1 2.38 . . 1 . . . . . . . . 4011 6 3 . 1 1 62 62 PRO HB3 H 1 2.38 . . 1 . . . . . . . . 4011 6 4 . 1 1 62 62 PRO HD3 H 1 3.78 . . 1 . . . . . . . . 4011 6 5 . 1 1 62 62 PRO HD2 H 1 3.78 . . 1 . . . . . . . . 4011 6 6 . 1 1 63 63 ALA H H 1 7.62 . . 1 . . . . . . . . 4011 6 7 . 1 1 63 63 ALA HA H 1 3.83 . . 1 . . . . . . . . 4011 6 8 . 1 1 63 63 ALA HB1 H 1 1.22 . . 1 . . . . . . . . 4011 6 9 . 1 1 63 63 ALA HB2 H 1 1.22 . . 1 . . . . . . . . 4011 6 10 . 1 1 63 63 ALA HB3 H 1 1.22 . . 1 . . . . . . . . 4011 6 11 . 1 1 63 63 ALA N N 15 124.8 . . 1 . . . . . . . . 4011 6 12 . 1 1 64 64 GLY H H 1 7.3 . . 1 . . . . . . . . 4011 6 13 . 1 1 64 64 GLY HA2 H 1 4.01 . . 2 . . . . . . . . 4011 6 14 . 1 1 64 64 GLY HA3 H 1 3.6 . . 2 . . . . . . . . 4011 6 15 . 1 1 64 64 GLY N N 15 110.3 . . 1 . . . . . . . . 4011 6 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_seven _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_seven _Assigned_chem_shift_list.Entry_ID 4011 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the set of peak assignments for residues P570, A571 and G572 arising from the trans conformer of P570. ; _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 . 4011 7 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 62 62 PRO HA H 1 4.56 . . 1 . . . . . . . . 4011 7 2 . 1 1 62 62 PRO HB2 H 1 2.4 . . 2 . . . . . . . . 4011 7 3 . 1 1 62 62 PRO HB3 H 1 1.89 . . 2 . . . . . . . . 4011 7 4 . 1 1 62 62 PRO HG2 H 1 2.12 . . 2 . . . . . . . . 4011 7 5 . 1 1 62 62 PRO HG3 H 1 1.94 . . 2 . . . . . . . . 4011 7 6 . 1 1 62 62 PRO HD3 H 1 3.76 . . 2 . . . . . . . . 4011 7 7 . 1 1 62 62 PRO HD2 H 1 3.31 . . 2 . . . . . . . . 4011 7 8 . 1 1 63 63 ALA H H 1 7.58 . . 1 . . . . . . . . 4011 7 9 . 1 1 63 63 ALA HA H 1 3.82 . . 1 . . . . . . . . 4011 7 10 . 1 1 63 63 ALA HB1 H 1 1.2 . . 1 . . . . . . . . 4011 7 11 . 1 1 63 63 ALA HB2 H 1 1.2 . . 1 . . . . . . . . 4011 7 12 . 1 1 63 63 ALA HB3 H 1 1.2 . . 1 . . . . . . . . 4011 7 13 . 1 1 63 63 ALA N N 15 124.8 . . 1 . . . . . . . . 4011 7 14 . 1 1 64 64 GLY H H 1 7.25 . . 1 . . . . . . . . 4011 7 15 . 1 1 64 64 GLY HA2 H 1 3.99 . . 2 . . . . . . . . 4011 7 16 . 1 1 64 64 GLY HA3 H 1 3.57 . . 2 . . . . . . . . 4011 7 17 . 1 1 64 64 GLY N N 15 110.3 . . 1 . . . . . . . . 4011 7 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_eight _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_eight _Assigned_chem_shift_list.Entry_ID 4011 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the peak assignments for residue A514 only. Two sets of shifts are observed due to partial glycosylation at T513. The second set of shifts for A514 are given in the saveframe '_assigned_chemical_shifts_eleven' ; _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 . 4011 8 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 6 6 ALA H H 1 7.81 . . 1 . . . . . . . . 4011 8 2 . 1 1 6 6 ALA HA H 1 4.95 . . 1 . . . . . . . . 4011 8 3 . 1 1 6 6 ALA HB1 H 1 1.17 . . 1 . . . . . . . . 4011 8 4 . 1 1 6 6 ALA HB2 H 1 1.17 . . 1 . . . . . . . . 4011 8 5 . 1 1 6 6 ALA HB3 H 1 1.17 . . 1 . . . . . . . . 4011 8 6 . 1 1 6 6 ALA N N 15 126.3 . . 1 . . . . . . . . 4011 8 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_nine _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_nine _Assigned_chem_shift_list.Entry_ID 4011 _Assigned_chem_shift_list.ID 9 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the peak assignments for residue A514 only. The shifts observed are due to partial glycosylation at T513. The shifts listed are not observed in SBD samples derived by proteolysis of commercial glucoamylase due to lower levels of glycosylation. ; _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 . 4011 9 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 6 6 ALA H H 1 7.76 . . 1 . . . . . . . . 4011 9 2 . 1 1 6 6 ALA HA H 1 5.00 . . 1 . . . . . . . . 4011 9 3 . 1 1 6 6 ALA HB1 H 1 1.23 . . 1 . . . . . . . . 4011 9 4 . 1 1 6 6 ALA HB2 H 1 1.23 . . 1 . . . . . . . . 4011 9 5 . 1 1 6 6 ALA HB3 H 1 1.23 . . 1 . . . . . . . . 4011 9 stop_ save_