################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16817 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 2 '3D 1H-15N NOESY' . . . 16817 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 SER H H 1 8.707 0.001 . 1 . . . . 2 S H . 16817 1 2 . 1 1 2 2 SER HA H 1 4.692 0.000 . 1 . . . . 2 S HA . 16817 1 3 . 1 1 2 2 SER HB2 H 1 4.163 0.000 . 2 . . . . 2 S HB2 . 16817 1 4 . 1 1 2 2 SER HB3 H 1 4.017 0.000 . 2 . . . . 2 S HB3 . 16817 1 5 . 1 1 2 2 SER N N 15 116.412 0.037 . 1 . . . . 2 S N . 16817 1 6 . 1 1 3 3 LEU H H 1 8.471 0.000 . 1 . . . . 3 L H . 16817 1 7 . 1 1 3 3 LEU HA H 1 4.195 0.000 . 1 . . . . 3 L HA . 16817 1 8 . 1 1 3 3 LEU HB2 H 1 1.726 0.000 . 2 . . . . 3 L QB . 16817 1 9 . 1 1 3 3 LEU HB3 H 1 1.726 0.000 . 2 . . . . 3 L QB . 16817 1 10 . 1 1 3 3 LEU HD11 H 1 0.970 0.000 . 2 . . . . 3 L QD . 16817 1 11 . 1 1 3 3 LEU HD12 H 1 0.970 0.000 . 2 . . . . 3 L QD . 16817 1 12 . 1 1 3 3 LEU HD13 H 1 0.970 0.000 . 2 . . . . 3 L QD . 16817 1 13 . 1 1 3 3 LEU HD21 H 1 0.970 0.000 . 2 . . . . 3 L QD . 16817 1 14 . 1 1 3 3 LEU HD22 H 1 0.970 0.000 . 2 . . . . 3 L QD . 16817 1 15 . 1 1 3 3 LEU HD23 H 1 0.970 0.000 . 2 . . . . 3 L QD . 16817 1 16 . 1 1 3 3 LEU N N 15 123.111 0.021 . 1 . . . . 3 L N . 16817 1 17 . 1 1 4 4 LEU H H 1 7.739 0.000 . 1 . . . . 4 L H . 16817 1 18 . 1 1 4 4 LEU HA H 1 4.225 0.000 . 1 . . . . 4 L HA . 16817 1 19 . 1 1 4 4 LEU HB2 H 1 1.665 0.000 . 2 . . . . 4 L QB . 16817 1 20 . 1 1 4 4 LEU HB3 H 1 1.665 0.000 . 2 . . . . 4 L QB . 16817 1 21 . 1 1 4 4 LEU N N 15 118.043 0.003 . 1 . . . . 4 L N . 16817 1 22 . 1 1 5 5 GLU H H 1 7.746 0.001 . 1 . . . . 5 E H . 16817 1 23 . 1 1 5 5 GLU HA H 1 4.079 0.000 . 1 . . . . 5 E HA . 16817 1 24 . 1 1 5 5 GLU HB2 H 1 2.188 0.000 . 2 . . . . 5 E QB . 16817 1 25 . 1 1 5 5 GLU HB3 H 1 2.188 0.000 . 2 . . . . 5 E QB . 16817 1 26 . 1 1 5 5 GLU HG2 H 1 2.442 0.000 . 2 . . . . 5 E QG . 16817 1 27 . 1 1 5 5 GLU HG3 H 1 2.442 0.000 . 2 . . . . 5 E QG . 16817 1 28 . 1 1 5 5 GLU N N 15 117.509 0.048 . 1 . . . . 5 E N . 16817 1 29 . 1 1 6 6 LYS H H 1 7.980 0.000 . 1 . . . . 6 K H . 16817 1 30 . 1 1 6 6 LYS HA H 1 4.237 0.000 . 1 . . . . 6 K HA . 16817 1 31 . 1 1 6 6 LYS HB2 H 1 1.977 0.000 . 2 . . . . 6 K QB . 16817 1 32 . 1 1 6 6 LYS HB3 H 1 1.977 0.000 . 2 . . . . 6 K QB . 16817 1 33 . 1 1 6 6 LYS HG2 H 1 1.624 0.000 . 2 . . . . 6 K QG . 16817 1 34 . 1 1 6 6 LYS HG3 H 1 1.624 0.000 . 2 . . . . 6 K QG . 16817 1 35 . 1 1 6 6 LYS N N 15 118.620 0.014 . 1 . . . . 6 K N . 16817 1 36 . 1 1 7 7 GLY H H 1 8.321 0.000 . 1 . . . . 7 G H . 16817 1 37 . 1 1 7 7 GLY HA2 H 1 3.960 0.000 . 2 . . . . 7 G HA . 16817 1 38 . 1 1 7 7 GLY HA3 H 1 3.960 0.000 . 2 . . . . 7 G HA . 16817 1 39 . 1 1 7 7 GLY N N 15 107.684 0.000 . 1 . . . . 7 G N . 16817 1 40 . 1 1 8 8 LEU H H 1 8.243 0.001 . 1 . . . . 8 L H . 16817 1 41 . 1 1 8 8 LEU HA H 1 4.298 0.000 . 1 . . . . 8 L HA . 16817 1 42 . 1 1 8 8 LEU HB2 H 1 1.814 0.000 . 2 . . . . 8 L QB . 16817 1 43 . 1 1 8 8 LEU HB3 H 1 1.814 0.000 . 2 . . . . 8 L QB . 16817 1 44 . 1 1 8 8 LEU HD11 H 1 0.934 0.000 . 2 . . . . 8 L QD . 16817 1 45 . 1 1 8 8 LEU HD12 H 1 0.934 0.000 . 2 . . . . 8 L QD . 16817 1 46 . 1 1 8 8 LEU HD13 H 1 0.934 0.000 . 2 . . . . 8 L QD . 16817 1 47 . 1 1 8 8 LEU HD21 H 1 0.934 0.000 . 2 . . . . 8 L QD . 16817 1 48 . 1 1 8 8 LEU HD22 H 1 0.934 0.000 . 2 . . . . 8 L QD . 16817 1 49 . 1 1 8 8 LEU HD23 H 1 0.934 0.000 . 2 . . . . 8 L QD . 16817 1 50 . 1 1 8 8 LEU HG H 1 1.653 0.000 . 1 . . . . 8 L HG . 16817 1 51 . 1 1 8 8 LEU N N 15 121.966 0.023 . 1 . . . . 8 L N . 16817 1 52 . 1 1 9 9 ASP H H 1 8.311 0.001 . 1 . . . . 9 D H . 16817 1 53 . 1 1 9 9 ASP HA H 1 4.518 0.000 . 1 . . . . 9 D HA . 16817 1 54 . 1 1 9 9 ASP HB2 H 1 2.923 0.000 . 2 . . . . 9 D HB2 . 16817 1 55 . 1 1 9 9 ASP HB3 H 1 2.793 0.000 . 2 . . . . 9 D HB3 . 16817 1 56 . 1 1 9 9 ASP N N 15 118.457 0.000 . 1 . . . . 9 D N . 16817 1 57 . 1 1 10 10 GLY H H 1 8.175 0.000 . 1 . . . . 10 G H . 16817 1 58 . 1 1 10 10 GLY HA2 H 1 3.936 0.000 . 2 . . . . 10 G HA . 16817 1 59 . 1 1 10 10 GLY HA3 H 1 3.936 0.000 . 2 . . . . 10 G HA . 16817 1 60 . 1 1 10 10 GLY N N 15 106.412 0.000 . 1 . . . . 10 G N . 16817 1 61 . 1 1 11 11 ALA H H 1 8.046 0.000 . 1 . . . . 11 A H . 16817 1 62 . 1 1 11 11 ALA HA H 1 4.259 0.000 . 1 . . . . 11 A HA . 16817 1 63 . 1 1 11 11 ALA HB1 H 1 1.537 0.000 . . . . . . 11 A QB . 16817 1 64 . 1 1 11 11 ALA HB2 H 1 1.537 0.000 . . . . . . 11 A QB . 16817 1 65 . 1 1 11 11 ALA HB3 H 1 1.537 0.000 . . . . . . 11 A QB . 16817 1 66 . 1 1 11 11 ALA N N 15 124.208 0.000 . 1 . . . . 11 A N . 16817 1 67 . 1 1 12 12 LYS H H 1 8.122 0.001 . 1 . . . . 12 K H . 16817 1 68 . 1 1 12 12 LYS HA H 1 4.063 0.000 . 1 . . . . 12 K HA . 16817 1 69 . 1 1 12 12 LYS HB2 H 1 1.969 0.000 . 2 . . . . 12 K QB . 16817 1 70 . 1 1 12 12 LYS HB3 H 1 1.969 0.000 . 2 . . . . 12 K QB . 16817 1 71 . 1 1 12 12 LYS HD2 H 1 1.689 0.000 . 2 . . . . 12 K QD . 16817 1 72 . 1 1 12 12 LYS HD3 H 1 1.689 0.000 . 2 . . . . 12 K QD . 16817 1 73 . 1 1 12 12 LYS HG2 H 1 1.527 0.000 . 2 . . . . 12 K QG . 16817 1 74 . 1 1 12 12 LYS HG3 H 1 1.527 0.000 . 2 . . . . 12 K QG . 16817 1 75 . 1 1 12 12 LYS N N 15 116.656 0.037 . 1 . . . . 12 K N . 16817 1 76 . 1 1 13 13 LYS H H 1 7.865 0.000 . 1 . . . . 13 K H . 16817 1 77 . 1 1 13 13 LYS HA H 1 4.177 0.000 . 1 . . . . 13 K HA . 16817 1 78 . 1 1 13 13 LYS HB2 H 1 1.953 0.000 . 2 . . . . 13 K QB . 16817 1 79 . 1 1 13 13 LYS HB3 H 1 1.953 0.000 . 2 . . . . 13 K QB . 16817 1 80 . 1 1 13 13 LYS HD2 H 1 1.625 0.000 . 2 . . . . 13 K QD . 16817 1 81 . 1 1 13 13 LYS HD3 H 1 1.625 0.000 . 2 . . . . 13 K QD . 16817 1 82 . 1 1 13 13 LYS HG2 H 1 1.520 0.000 . 2 . . . . 13 K QG . 16817 1 83 . 1 1 13 13 LYS HG3 H 1 1.520 0.000 . 2 . . . . 13 K QG . 16817 1 84 . 1 1 13 13 LYS N N 15 118.382 0.035 . 1 . . . . 13 K N . 16817 1 85 . 1 1 14 14 ALA H H 1 7.990 0.000 . 1 . . . . 14 A H . 16817 1 86 . 1 1 14 14 ALA HA H 1 4.277 0.000 . 1 . . . . 14 A HA . 16817 1 87 . 1 1 14 14 ALA HB1 H 1 1.537 0.000 . . . . . . 14 A QB . 16817 1 88 . 1 1 14 14 ALA HB2 H 1 1.537 0.000 . . . . . . 14 A QB . 16817 1 89 . 1 1 14 14 ALA HB3 H 1 1.537 0.000 . . . . . . 14 A QB . 16817 1 90 . 1 1 14 14 ALA N N 15 122.339 0.012 . 1 . . . . 14 A N . 16817 1 91 . 1 1 15 15 VAL H H 1 8.114 0.000 . 1 . . . . 15 V H . 16817 1 92 . 1 1 15 15 VAL HA H 1 4.002 0.000 . 1 . . . . 15 V HA . 16817 1 93 . 1 1 15 15 VAL HB H 1 2.222 0.000 . 1 . . . . 15 V HB . 16817 1 94 . 1 1 15 15 VAL HG11 H 1 1.064 0.000 . 2 . . . . 15 V QG . 16817 1 95 . 1 1 15 15 VAL HG12 H 1 1.064 0.000 . 2 . . . . 15 V QG . 16817 1 96 . 1 1 15 15 VAL HG13 H 1 1.064 0.000 . 2 . . . . 15 V QG . 16817 1 97 . 1 1 15 15 VAL HG21 H 1 1.064 0.000 . 2 . . . . 15 V QG . 16817 1 98 . 1 1 15 15 VAL HG22 H 1 1.064 0.000 . 2 . . . . 15 V QG . 16817 1 99 . 1 1 15 15 VAL HG23 H 1 1.064 0.000 . 2 . . . . 15 V QG . 16817 1 100 . 1 1 15 15 VAL N N 15 116.132 0.009 . 1 . . . . 15 V N . 16817 1 101 . 1 1 16 16 GLY H H 1 8.159 0.000 . 1 . . . . 16 G H . 16817 1 102 . 1 1 16 16 GLY HA2 H 1 3.985 0.000 . 2 . . . . 16 G HA . 16817 1 103 . 1 1 16 16 GLY HA3 H 1 3.985 0.000 . 2 . . . . 16 G HA . 16817 1 104 . 1 1 16 16 GLY N N 15 108.184 0.000 . 1 . . . . 16 G N . 16817 1 105 . 1 1 17 17 GLY H H 1 8.091 0.000 . 1 . . . . 17 G H . 16817 1 106 . 1 1 17 17 GLY HA2 H 1 3.975 0.000 . 2 . . . . 17 G HA . 16817 1 107 . 1 1 17 17 GLY HA3 H 1 3.975 0.000 . 2 . . . . 17 G HA . 16817 1 108 . 1 1 17 17 GLY N N 15 107.783 0.000 . 1 . . . . 17 G N . 16817 1 109 . 1 1 18 18 LEU H H 1 8.021 0.000 . 1 . . . . 18 L H . 16817 1 110 . 1 1 18 18 LEU HA H 1 4.295 0.000 . 1 . . . . 18 L HA . 16817 1 111 . 1 1 18 18 LEU HB2 H 1 1.822 0.000 . 2 . . . . 18 L QB . 16817 1 112 . 1 1 18 18 LEU HB3 H 1 1.822 0.000 . 2 . . . . 18 L QB . 16817 1 113 . 1 1 18 18 LEU HD11 H 1 0.953 0.000 . 2 . . . . 18 L QD . 16817 1 114 . 1 1 18 18 LEU HD12 H 1 0.953 0.000 . 2 . . . . 18 L QD . 16817 1 115 . 1 1 18 18 LEU HD13 H 1 0.953 0.000 . 2 . . . . 18 L QD . 16817 1 116 . 1 1 18 18 LEU HD21 H 1 0.953 0.000 . 2 . . . . 18 L QD . 16817 1 117 . 1 1 18 18 LEU HD22 H 1 0.953 0.000 . 2 . . . . 18 L QD . 16817 1 118 . 1 1 18 18 LEU HD23 H 1 0.953 0.000 . 2 . . . . 18 L QD . 16817 1 119 . 1 1 18 18 LEU HG H 1 1.660 0.000 . 1 . . . . 18 L HG . 16817 1 120 . 1 1 18 18 LEU N N 15 120.851 0.032 . 1 . . . . 18 L N . 16817 1 121 . 1 1 19 19 GLY H H 1 8.255 0.000 . 1 . . . . 19 G H . 16817 1 122 . 1 1 19 19 GLY HA2 H 1 3.951 0.000 . 2 . . . . 19 G HA . 16817 1 123 . 1 1 19 19 GLY HA3 H 1 3.951 0.000 . 2 . . . . 19 G HA . 16817 1 124 . 1 1 19 19 GLY N N 15 106.349 0.000 . 1 . . . . 19 G N . 16817 1 125 . 1 1 20 20 LYS H H 1 7.891 0.000 . 1 . . . . 20 K H . 16817 1 126 . 1 1 20 20 LYS HA H 1 4.299 0.000 . 1 . . . . 20 K HA . 16817 1 127 . 1 1 20 20 LYS HB2 H 1 1.913 0.000 . 2 . . . . 20 K QB . 16817 1 128 . 1 1 20 20 LYS HB3 H 1 1.913 0.000 . 2 . . . . 20 K QB . 16817 1 129 . 1 1 20 20 LYS HG2 H 1 1.518 0.000 . 2 . . . . 20 K QG . 16817 1 130 . 1 1 20 20 LYS HG3 H 1 1.518 0.000 . 2 . . . . 20 K QG . 16817 1 131 . 1 1 20 20 LYS N N 15 119.740 0.000 . 1 . . . . 20 K N . 16817 1 132 . 1 1 21 21 LEU H H 1 7.891 0.001 . 1 . . . . 21 L H . 16817 1 133 . 1 1 21 21 LEU HA H 1 4.320 0.000 . 1 . . . . 21 L HA . 16817 1 134 . 1 1 21 21 LEU HB2 H 1 1.819 0.000 . 2 . . . . 21 L QB . 16817 1 135 . 1 1 21 21 LEU HB3 H 1 1.819 0.000 . 2 . . . . 21 L QB . 16817 1 136 . 1 1 21 21 LEU HD11 H 1 0.946 0.000 . 2 . . . . 21 L QD . 16817 1 137 . 1 1 21 21 LEU HD12 H 1 0.946 0.000 . 2 . . . . 21 L QD . 16817 1 138 . 1 1 21 21 LEU HD13 H 1 0.946 0.000 . 2 . . . . 21 L QD . 16817 1 139 . 1 1 21 21 LEU HD21 H 1 0.946 0.000 . 2 . . . . 21 L QD . 16817 1 140 . 1 1 21 21 LEU HD22 H 1 0.946 0.000 . 2 . . . . 21 L QD . 16817 1 141 . 1 1 21 21 LEU HD23 H 1 0.946 0.000 . 2 . . . . 21 L QD . 16817 1 142 . 1 1 21 21 LEU HG H 1 1.677 0.000 . 1 . . . . 21 L HG . 16817 1 143 . 1 1 21 21 LEU N N 15 119.714 0.050 . 1 . . . . 21 L N . 16817 1 144 . 1 1 22 22 GLY H H 1 8.079 0.000 . 1 . . . . 22 G H . 16817 1 145 . 1 1 22 22 GLY HA2 H 1 3.983 0.000 . 2 . . . . 22 G HA . 16817 1 146 . 1 1 22 22 GLY HA3 H 1 3.983 0.000 . 2 . . . . 22 G HA . 16817 1 147 . 1 1 22 22 GLY N N 15 106.618 0.000 . 1 . . . . 22 G N . 16817 1 148 . 1 1 23 23 LYS H H 1 8.036 0.001 . 1 . . . . 23 K H . 16817 1 149 . 1 1 23 23 LYS HA H 1 4.155 0.000 . 1 . . . . 23 K HA . 16817 1 150 . 1 1 23 23 LYS HB2 H 1 1.919 0.000 . 2 . . . . 23 K QB . 16817 1 151 . 1 1 23 23 LYS HB3 H 1 1.919 0.000 . 2 . . . . 23 K QB . 16817 1 152 . 1 1 23 23 LYS HD2 H 1 1.753 0.000 . 2 . . . . 23 K QD . 16817 1 153 . 1 1 23 23 LYS HD3 H 1 1.753 0.000 . 2 . . . . 23 K QD . 16817 1 154 . 1 1 23 23 LYS HG2 H 1 1.528 0.000 . 2 . . . . 23 K QG . 16817 1 155 . 1 1 23 23 LYS HG3 H 1 1.528 0.000 . 2 . . . . 23 K QG . 16817 1 156 . 1 1 23 23 LYS N N 15 120.138 0.013 . 1 . . . . 23 K N . 16817 1 157 . 1 1 24 24 ASP H H 1 8.325 0.000 . 1 . . . . 24 D H . 16817 1 158 . 1 1 24 24 ASP HA H 1 4.556 0.000 . 1 . . . . 24 D HA . 16817 1 159 . 1 1 24 24 ASP HB2 H 1 2.881 0.000 . 2 . . . . 24 D QB . 16817 1 160 . 1 1 24 24 ASP HB3 H 1 2.881 0.000 . 2 . . . . 24 D QB . 16817 1 161 . 1 1 24 24 ASP N N 15 117.847 0.044 . 1 . . . . 24 D N . 16817 1 162 . 1 1 25 25 ALA H H 1 7.988 0.000 . 1 . . . . 25 A H . 16817 1 163 . 1 1 25 25 ALA HA H 1 4.186 0.000 . 1 . . . . 25 A HA . 16817 1 164 . 1 1 25 25 ALA HB1 H 1 1.529 0.000 . . . . . . 25 A QB . 16817 1 165 . 1 1 25 25 ALA HB2 H 1 1.529 0.000 . . . . . . 25 A QB . 16817 1 166 . 1 1 25 25 ALA HB3 H 1 1.529 0.000 . . . . . . 25 A QB . 16817 1 167 . 1 1 25 25 ALA N N 15 122.327 0.000 . 1 . . . . 25 A N . 16817 1 168 . 1 1 26 26 VAL H H 1 7.847 0.000 . 1 . . . . 26 V H . 16817 1 169 . 1 1 26 26 VAL HA H 1 3.759 0.000 . 1 . . . . 26 V HA . 16817 1 170 . 1 1 26 26 VAL HB H 1 2.186 0.000 . 1 . . . . 26 V HB . 16817 1 171 . 1 1 26 26 VAL HG11 H 1 0.981 0.000 . 2 . . . . 26 V QG . 16817 1 172 . 1 1 26 26 VAL HG12 H 1 0.981 0.000 . 2 . . . . 26 V QG . 16817 1 173 . 1 1 26 26 VAL HG13 H 1 0.981 0.000 . 2 . . . . 26 V QG . 16817 1 174 . 1 1 26 26 VAL HG21 H 1 0.981 0.000 . 2 . . . . 26 V QG . 16817 1 175 . 1 1 26 26 VAL HG22 H 1 0.981 0.000 . 2 . . . . 26 V QG . 16817 1 176 . 1 1 26 26 VAL HG23 H 1 0.981 0.000 . 2 . . . . 26 V QG . 16817 1 177 . 1 1 26 26 VAL N N 15 116.439 0.006 . 1 . . . . 26 V N . 16817 1 178 . 1 1 27 27 GLU H H 1 8.117 0.001 . 1 . . . . 27 E H . 16817 1 179 . 1 1 27 27 GLU HA H 1 4.135 0.000 . 1 . . . . 27 E HA . 16817 1 180 . 1 1 27 27 GLU HB2 H 1 2.199 0.000 . 2 . . . . 27 E QB . 16817 1 181 . 1 1 27 27 GLU HB3 H 1 2.199 0.000 . 2 . . . . 27 E QB . 16817 1 182 . 1 1 27 27 GLU HG2 H 1 2.615 0.000 . 2 . . . . 27 E HG2 . 16817 1 183 . 1 1 27 27 GLU HG3 H 1 2.493 0.000 . 2 . . . . 27 E HG3 . 16817 1 184 . 1 1 27 27 GLU N N 15 118.440 0.018 . 1 . . . . 27 E N . 16817 1 185 . 1 1 28 28 ASP H H 1 8.267 0.001 . 1 . . . . 28 D H . 16817 1 186 . 1 1 28 28 ASP HA H 1 4.549 0.000 . 1 . . . . 28 D HA . 16817 1 187 . 1 1 28 28 ASP HB2 H 1 3.088 0.000 . 2 . . . . 28 D HB2 . 16817 1 188 . 1 1 28 28 ASP HB3 H 1 2.876 0.000 . 2 . . . . 28 D HB3 . 16817 1 189 . 1 1 28 28 ASP N N 15 118.996 0.004 . 1 . . . . 28 D N . 16817 1 190 . 1 1 29 29 LEU H H 1 8.293 0.001 . 1 . . . . 29 L H . 16817 1 191 . 1 1 29 29 LEU HA H 1 4.173 0.000 . 1 . . . . 29 L HA . 16817 1 192 . 1 1 29 29 LEU HB2 H 1 1.932 0.000 . 2 . . . . 29 L QB . 16817 1 193 . 1 1 29 29 LEU HB3 H 1 1.932 0.000 . 2 . . . . 29 L QB . 16817 1 194 . 1 1 29 29 LEU HD11 H 1 0.931 0.000 . 2 . . . . 29 L QD . 16817 1 195 . 1 1 29 29 LEU HD12 H 1 0.931 0.000 . 2 . . . . 29 L QD . 16817 1 196 . 1 1 29 29 LEU HD13 H 1 0.931 0.000 . 2 . . . . 29 L QD . 16817 1 197 . 1 1 29 29 LEU HD21 H 1 0.931 0.000 . 2 . . . . 29 L QD . 16817 1 198 . 1 1 29 29 LEU HD22 H 1 0.931 0.000 . 2 . . . . 29 L QD . 16817 1 199 . 1 1 29 29 LEU HD23 H 1 0.931 0.000 . 2 . . . . 29 L QD . 16817 1 200 . 1 1 29 29 LEU HG H 1 1.660 0.000 . 1 . . . . 29 L HG . 16817 1 201 . 1 1 29 29 LEU N N 15 121.144 0.003 . 1 . . . . 29 L N . 16817 1 202 . 1 1 30 30 GLU H H 1 8.409 0.000 . 1 . . . . 30 E H . 16817 1 203 . 1 1 30 30 GLU HA H 1 4.173 0.000 . 1 . . . . 30 E HA . 16817 1 204 . 1 1 30 30 GLU HB2 H 1 2.225 0.000 . 2 . . . . 30 E QB . 16817 1 205 . 1 1 30 30 GLU HB3 H 1 2.225 0.000 . 2 . . . . 30 E QB . 16817 1 206 . 1 1 30 30 GLU HG2 H 1 2.676 0.000 . 2 . . . . 30 E HG2 . 16817 1 207 . 1 1 30 30 GLU HG3 H 1 2.491 0.000 . 2 . . . . 30 E HG3 . 16817 1 208 . 1 1 30 30 GLU N N 15 116.788 0.004 . 1 . . . . 30 E N . 16817 1 209 . 1 1 31 31 SER H H 1 7.974 0.000 . 1 . . . . 31 S H . 16817 1 210 . 1 1 31 31 SER HA H 1 4.384 0.000 . 1 . . . . 31 S HA . 16817 1 211 . 1 1 31 31 SER HB2 H 1 4.142 0.000 . 2 . . . . 31 S HB2 . 16817 1 212 . 1 1 31 31 SER HB3 H 1 4.050 0.000 . 2 . . . . 31 S HB3 . 16817 1 213 . 1 1 31 31 SER N N 15 113.825 0.014 . 1 . . . . 31 S N . 16817 1 214 . 1 1 32 32 VAL H H 1 7.857 0.001 . 1 . . . . 32 V H . 16817 1 215 . 1 1 32 32 VAL HA H 1 4.016 0.000 . 1 . . . . 32 V HA . 16817 1 216 . 1 1 32 32 VAL HB H 1 2.259 0.000 . 1 . . . . 32 V HB . 16817 1 217 . 1 1 32 32 VAL HG11 H 1 1.096 0.000 . . . . . . 32 V QG1 . 16817 1 218 . 1 1 32 32 VAL HG12 H 1 1.096 0.000 . . . . . . 32 V QG1 . 16817 1 219 . 1 1 32 32 VAL HG13 H 1 1.096 0.000 . . . . . . 32 V QG1 . 16817 1 220 . 1 1 32 32 VAL HG21 H 1 1.019 0.000 . . . . . . 32 V QG2 . 16817 1 221 . 1 1 32 32 VAL HG22 H 1 1.019 0.000 . . . . . . 32 V QG2 . 16817 1 222 . 1 1 32 32 VAL HG23 H 1 1.019 0.000 . . . . . . 32 V QG2 . 16817 1 223 . 1 1 32 32 VAL N N 15 120.809 0.005 . 1 . . . . 32 V N . 16817 1 224 . 1 1 33 33 GLY H H 1 8.304 0.000 . 1 . . . . 33 G H . 16817 1 225 . 1 1 33 33 GLY HA2 H 1 3.983 0.000 . 2 . . . . 33 G HA . 16817 1 226 . 1 1 33 33 GLY HA3 H 1 3.983 0.000 . 2 . . . . 33 G HA . 16817 1 227 . 1 1 33 33 GLY N N 15 108.725 0.000 . 1 . . . . 33 G N . 16817 1 228 . 1 1 34 34 LYS H H 1 7.970 0.002 . 1 . . . . 34 K H . 16817 1 229 . 1 1 34 34 LYS HA H 1 4.296 0.000 . 1 . . . . 34 K HA . 16817 1 230 . 1 1 34 34 LYS HB2 H 1 1.942 0.000 . 2 . . . . 34 K QB . 16817 1 231 . 1 1 34 34 LYS HB3 H 1 1.942 0.000 . 2 . . . . 34 K QB . 16817 1 232 . 1 1 34 34 LYS HD2 H 1 1.734 0.000 . 2 . . . . 34 K QD . 16817 1 233 . 1 1 34 34 LYS HD3 H 1 1.734 0.000 . 2 . . . . 34 K QD . 16817 1 234 . 1 1 34 34 LYS HG2 H 1 1.609 0.000 . 2 . . . . 34 K QG . 16817 1 235 . 1 1 34 34 LYS HG3 H 1 1.609 0.000 . 2 . . . . 34 K QG . 16817 1 236 . 1 1 34 34 LYS N N 15 119.040 0.000 . 1 . . . . 34 K N . 16817 1 237 . 1 1 35 35 GLY H H 1 8.216 0.000 . 1 . . . . 35 G H . 16817 1 238 . 1 1 35 35 GLY HA2 H 1 3.993 0.000 . 2 . . . . 35 G HA . 16817 1 239 . 1 1 35 35 GLY HA3 H 1 3.993 0.000 . 2 . . . . 35 G HA . 16817 1 240 . 1 1 35 35 GLY N N 15 107.328 0.000 . 1 . . . . 35 G N . 16817 1 241 . 1 1 36 36 ALA H H 1 7.976 0.001 . 1 . . . . 36 A H . 16817 1 242 . 1 1 36 36 ALA HA H 1 4.349 0.000 . 1 . . . . 36 A HA . 16817 1 243 . 1 1 36 36 ALA HB1 H 1 1.459 0.000 . . . . . . 36 A QB . 16817 1 244 . 1 1 36 36 ALA HB2 H 1 1.459 0.000 . . . . . . 36 A QB . 16817 1 245 . 1 1 36 36 ALA HB3 H 1 1.459 0.000 . . . . . . 36 A QB . 16817 1 246 . 1 1 36 36 ALA N N 15 122.727 0.000 . 1 . . . . 36 A N . 16817 1 247 . 1 1 37 37 VAL H H 1 7.750 0.000 . 1 . . . . 37 V H . 16817 1 248 . 1 1 37 37 VAL HA H 1 3.965 0.000 . 1 . . . . 37 V HA . 16817 1 249 . 1 1 37 37 VAL HB H 1 2.114 0.000 . 1 . . . . 37 V HB . 16817 1 250 . 1 1 37 37 VAL HG11 H 1 0.990 0.000 . 2 . . . . 37 V QG . 16817 1 251 . 1 1 37 37 VAL HG12 H 1 0.990 0.000 . 2 . . . . 37 V QG . 16817 1 252 . 1 1 37 37 VAL HG13 H 1 0.990 0.000 . 2 . . . . 37 V QG . 16817 1 253 . 1 1 37 37 VAL HG21 H 1 0.990 0.000 . 2 . . . . 37 V QG . 16817 1 254 . 1 1 37 37 VAL HG22 H 1 0.990 0.000 . 2 . . . . 37 V QG . 16817 1 255 . 1 1 37 37 VAL HG23 H 1 0.990 0.000 . 2 . . . . 37 V QG . 16817 1 256 . 1 1 37 37 VAL N N 15 116.405 0.015 . 1 . . . . 37 V N . 16817 1 257 . 1 1 38 38 HIS H H 1 8.295 0.001 . 1 . . . . 38 H H . 16817 1 258 . 1 1 38 38 HIS HA H 1 4.637 0.000 . 1 . . . . 38 H HA . 16817 1 259 . 1 1 38 38 HIS HB2 H 1 3.350 0.000 . 2 . . . . 38 H HB2 . 16817 1 260 . 1 1 38 38 HIS HB3 H 1 3.272 0.000 . 2 . . . . 38 H HB3 . 16817 1 261 . 1 1 38 38 HIS N N 15 119.030 0.003 . 1 . . . . 38 H N . 16817 1 262 . 1 1 39 39 ASP H H 1 8.213 0.002 . 1 . . . . 39 D H . 16817 1 263 . 1 1 39 39 ASP HA H 1 4.719 0.000 . 1 . . . . 39 D HA . 16817 1 264 . 1 1 39 39 ASP HB2 H 1 2.928 0.000 . 2 . . . . 39 D QB . 16817 1 265 . 1 1 39 39 ASP HB3 H 1 2.928 0.000 . 2 . . . . 39 D QB . 16817 1 266 . 1 1 39 39 ASP N N 15 118.838 0.001 . 1 . . . . 39 D N . 16817 1 267 . 1 1 40 40 VAL H H 1 8.102 0.000 . 1 . . . . 40 V H . 16817 1 268 . 1 1 40 40 VAL HA H 1 3.840 0.000 . 1 . . . . 40 V HA . 16817 1 269 . 1 1 40 40 VAL HB H 1 2.167 0.000 . 1 . . . . 40 V HB . 16817 1 270 . 1 1 40 40 VAL HG11 H 1 1.057 0.000 . 2 . . . . 40 V QG . 16817 1 271 . 1 1 40 40 VAL HG12 H 1 1.057 0.000 . 2 . . . . 40 V QG . 16817 1 272 . 1 1 40 40 VAL HG13 H 1 1.057 0.000 . 2 . . . . 40 V QG . 16817 1 273 . 1 1 40 40 VAL HG21 H 1 1.057 0.000 . 2 . . . . 40 V QG . 16817 1 274 . 1 1 40 40 VAL HG22 H 1 1.057 0.000 . 2 . . . . 40 V QG . 16817 1 275 . 1 1 40 40 VAL HG23 H 1 1.057 0.000 . 2 . . . . 40 V QG . 16817 1 276 . 1 1 40 40 VAL N N 15 120.250 0.008 . 1 . . . . 40 V N . 16817 1 277 . 1 1 41 41 LYS H H 1 8.143 0.001 . 1 . . . . 41 K H . 16817 1 278 . 1 1 41 41 LYS HA H 1 4.004 0.000 . 1 . . . . 41 K HA . 16817 1 279 . 1 1 41 41 LYS HB2 H 1 1.893 0.000 . 2 . . . . 41 K QB . 16817 1 280 . 1 1 41 41 LYS HB3 H 1 1.893 0.000 . 2 . . . . 41 K QB . 16817 1 281 . 1 1 41 41 LYS HD2 H 1 1.719 0.000 . 2 . . . . 41 K QD . 16817 1 282 . 1 1 41 41 LYS HD3 H 1 1.719 0.000 . 2 . . . . 41 K QD . 16817 1 283 . 1 1 41 41 LYS HG2 H 1 1.516 0.000 . 2 . . . . 41 K QG . 16817 1 284 . 1 1 41 41 LYS HG3 H 1 1.516 0.000 . 2 . . . . 41 K QG . 16817 1 285 . 1 1 41 41 LYS N N 15 120.022 0.007 . 1 . . . . 41 K N . 16817 1 286 . 1 1 42 42 ASP H H 1 7.834 0.000 . 1 . . . . 42 D H . 16817 1 287 . 1 1 42 42 ASP HA H 1 4.558 0.000 . 1 . . . . 42 D HA . 16817 1 288 . 1 1 42 42 ASP HB2 H 1 2.931 0.000 . 2 . . . . 42 D QB . 16817 1 289 . 1 1 42 42 ASP HB3 H 1 2.931 0.000 . 2 . . . . 42 D QB . 16817 1 290 . 1 1 42 42 ASP N N 15 116.115 0.011 . 1 . . . . 42 D N . 16817 1 291 . 1 1 43 43 VAL H H 1 7.720 0.000 . 1 . . . . 43 V H . 16817 1 292 . 1 1 43 43 VAL HA H 1 3.820 0.000 . 1 . . . . 43 V HA . 16817 1 293 . 1 1 43 43 VAL HB H 1 2.288 0.000 . 1 . . . . 43 V HB . 16817 1 294 . 1 1 43 43 VAL HG11 H 1 1.045 0.000 . 2 . . . . 43 V QG . 16817 1 295 . 1 1 43 43 VAL HG12 H 1 1.045 0.000 . 2 . . . . 43 V QG . 16817 1 296 . 1 1 43 43 VAL HG13 H 1 1.045 0.000 . 2 . . . . 43 V QG . 16817 1 297 . 1 1 43 43 VAL HG21 H 1 1.045 0.000 . 2 . . . . 43 V QG . 16817 1 298 . 1 1 43 43 VAL HG22 H 1 1.045 0.000 . 2 . . . . 43 V QG . 16817 1 299 . 1 1 43 43 VAL HG23 H 1 1.045 0.000 . 2 . . . . 43 V QG . 16817 1 300 . 1 1 43 43 VAL N N 15 119.706 0.007 . 1 . . . . 43 V N . 16817 1 301 . 1 1 44 44 LEU H H 1 8.314 0.001 . 1 . . . . 44 L H . 16817 1 302 . 1 1 44 44 LEU HA H 1 4.151 0.000 . 1 . . . . 44 L HA . 16817 1 303 . 1 1 44 44 LEU HB2 H 1 1.841 0.000 . 2 . . . . 44 L QB . 16817 1 304 . 1 1 44 44 LEU HB3 H 1 1.841 0.000 . 2 . . . . 44 L QB . 16817 1 305 . 1 1 44 44 LEU HD11 H 1 0.901 0.000 . 2 . . . . 44 L QD . 16817 1 306 . 1 1 44 44 LEU HD12 H 1 0.901 0.000 . 2 . . . . 44 L QD . 16817 1 307 . 1 1 44 44 LEU HD13 H 1 0.901 0.000 . 2 . . . . 44 L QD . 16817 1 308 . 1 1 44 44 LEU HD21 H 1 0.901 0.000 . 2 . . . . 44 L QD . 16817 1 309 . 1 1 44 44 LEU HD22 H 1 0.901 0.000 . 2 . . . . 44 L QD . 16817 1 310 . 1 1 44 44 LEU HD23 H 1 0.901 0.000 . 2 . . . . 44 L QD . 16817 1 311 . 1 1 44 44 LEU HG H 1 1.581 0.000 . 1 . . . . 44 L HG . 16817 1 312 . 1 1 44 44 LEU N N 15 120.133 0.026 . 1 . . . . 44 L N . 16817 1 313 . 1 1 45 45 ASP H H 1 8.342 0.000 . 1 . . . . 45 D H . 16817 1 314 . 1 1 45 45 ASP HA H 1 4.628 0.000 . 1 . . . . 45 D HA . 16817 1 315 . 1 1 45 45 ASP HB2 H 1 3.009 0.000 . 2 . . . . 45 D QB . 16817 1 316 . 1 1 45 45 ASP HB3 H 1 3.009 0.000 . 2 . . . . 45 D QB . 16817 1 317 . 1 1 45 45 ASP N N 15 114.945 0.001 . 1 . . . . 45 D N . 16817 1 318 . 1 1 46 46 SER H H 1 7.828 0.000 . 1 . . . . 46 S H . 16817 1 319 . 1 1 46 46 SER HA H 1 4.534 0.000 . 1 . . . . 46 S HA . 16817 1 320 . 1 1 46 46 SER HB2 H 1 4.114 0.000 . 2 . . . . 46 S HB2 . 16817 1 321 . 1 1 46 46 SER HB3 H 1 4.011 0.000 . 2 . . . . 46 S HB3 . 16817 1 322 . 1 1 46 46 SER N N 15 113.573 0.011 . 1 . . . . 46 S N . 16817 1 323 . 1 1 47 47 VAL H H 1 7.733 0.001 . 1 . . . . 47 V H . 16817 1 324 . 1 1 47 47 VAL HA H 1 4.271 0.000 . 1 . . . . 47 V HA . 16817 1 325 . 1 1 47 47 VAL HB H 1 2.225 0.000 . 1 . . . . 47 V HB . 16817 1 326 . 1 1 47 47 VAL HG11 H 1 1.017 0.000 . 2 . . . . 47 V QG . 16817 1 327 . 1 1 47 47 VAL HG12 H 1 1.017 0.000 . 2 . . . . 47 V QG . 16817 1 328 . 1 1 47 47 VAL HG13 H 1 1.017 0.000 . 2 . . . . 47 V QG . 16817 1 329 . 1 1 47 47 VAL HG21 H 1 1.017 0.000 . 2 . . . . 47 V QG . 16817 1 330 . 1 1 47 47 VAL HG22 H 1 1.017 0.000 . 2 . . . . 47 V QG . 16817 1 331 . 1 1 47 47 VAL HG23 H 1 1.017 0.000 . 2 . . . . 47 V QG . 16817 1 332 . 1 1 47 47 VAL N N 15 118.034 0.008 . 1 . . . . 47 V N . 16817 1 333 . 1 1 48 48 LEU H H 1 7.826 0.001 . 1 . . . . 48 L H . 16817 1 334 . 1 1 48 48 LEU HA H 1 4.445 0.000 . 1 . . . . 48 L HA . 16817 1 335 . 1 1 48 48 LEU HB2 H 1 1.794 0.000 . 2 . . . . 48 L QB . 16817 1 336 . 1 1 48 48 LEU HB3 H 1 1.794 0.000 . 2 . . . . 48 L QB . 16817 1 337 . 1 1 48 48 LEU HD11 H 1 0.931 0.000 . 2 . . . . 48 L QD . 16817 1 338 . 1 1 48 48 LEU HD12 H 1 0.931 0.000 . 2 . . . . 48 L QD . 16817 1 339 . 1 1 48 48 LEU HD13 H 1 0.931 0.000 . 2 . . . . 48 L QD . 16817 1 340 . 1 1 48 48 LEU HD21 H 1 0.931 0.000 . 2 . . . . 48 L QD . 16817 1 341 . 1 1 48 48 LEU HD22 H 1 0.931 0.000 . 2 . . . . 48 L QD . 16817 1 342 . 1 1 48 48 LEU HD23 H 1 0.931 0.000 . 2 . . . . 48 L QD . 16817 1 343 . 1 1 48 48 LEU HG H 1 1.656 0.000 . 1 . . . . 48 L HG . 16817 1 344 . 1 1 48 48 LEU N N 15 122.474 0.009 . 1 . . . . 48 L N . 16817 1 stop_ save_