################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52460 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'NAc-orf6-ctr chemical shift assignment' _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 $chem_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 1 '2D 1H-13C HSQC' . . . 52460 1 2 '2D 1H-1H TOCSY' . . . 52460 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52460 1 2 $software_2 . . 52460 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 3 3 LYS HB2 H 1 1.869 . . . . . . . . 42 K HB2 . 52460 1 2 . 1 . 1 3 3 LYS HG2 H 1 1.447 . . . . . . . . 42 K HG2 . 52460 1 3 . 1 . 1 3 3 LYS HG3 H 1 1.447 . . . . . . . . 42 K HG3 . 52460 1 4 . 1 . 1 3 3 LYS HD2 H 1 1.681 . . . . . . . . 42 K HD2 . 52460 1 5 . 1 . 1 3 3 LYS HD3 H 1 1.681 . . . . . . . . 42 K HD3 . 52460 1 6 . 1 . 1 3 3 LYS CB C 13 32.93 . . . . . . . . 42 K CB . 52460 1 7 . 1 . 1 3 3 LYS CG C 13 24.74 . . . . . . . . 42 K CG . 52460 1 8 . 1 . 1 3 3 LYS CD C 13 28.91 . . . . . . . . 42 K CD . 52460 1 9 . 1 . 1 4 4 SER H H 1 8.38 . . . . . . . . 43 S HN . 52460 1 10 . 1 . 1 4 4 SER HA H 1 4.408 . . . . . . . . 43 S HA . 52460 1 11 . 1 . 1 4 4 SER HB2 H 1 3.853 . . . . . . . . 43 S HB2 . 52460 1 12 . 1 . 1 4 4 SER HB3 H 1 3.853 . . . . . . . . 43 S HB3 . 52460 1 13 . 1 . 1 4 4 SER CA C 13 58.29 . . . . . . . . 43 S CA . 52460 1 14 . 1 . 1 4 4 SER CB C 13 63.64 . . . . . . . . 43 S CB . 52460 1 15 . 1 . 1 5 5 LEU H H 1 8.441 . . . . . . . . 44 L HN . 52460 1 16 . 1 . 1 5 5 LEU HA H 1 4.402 . . . . . . . . 44 L HA . 52460 1 17 . 1 . 1 5 5 LEU HB2 H 1 1.691 . . . . . . . . 44 L HB2 . 52460 1 18 . 1 . 1 5 5 LEU HB3 H 1 1.72 . . . . . . . . 44 L HB3 . 52460 1 19 . 1 . 1 5 5 LEU HG H 1 1.663 . . . . . . . . 44 L HG . 52460 1 20 . 1 . 1 5 5 LEU HD11 H 1 0.877 . . . . . . . . 44 L HD1 . 52460 1 21 . 1 . 1 5 5 LEU HD12 H 1 0.877 . . . . . . . . 44 L HD1 . 52460 1 22 . 1 . 1 5 5 LEU HD13 H 1 0.877 . . . . . . . . 44 L HD1 . 52460 1 23 . 1 . 1 5 5 LEU HD21 H 1 0.935 . . . . . . . . 44 L HD2 . 52460 1 24 . 1 . 1 5 5 LEU HD22 H 1 0.935 . . . . . . . . 44 L HD2 . 52460 1 25 . 1 . 1 5 5 LEU HD23 H 1 0.935 . . . . . . . . 44 L HD2 . 52460 1 26 . 1 . 1 5 5 LEU CA C 13 55.7 . . . . . . . . 44 L CA . 52460 1 27 . 1 . 1 5 5 LEU CB C 13 42.19 . . . . . . . . 44 L CB . 52460 1 28 . 1 . 1 5 5 LEU CG C 13 27.04 . . . . . . . . 44 L CG . 52460 1 29 . 1 . 1 6 6 THR H H 1 8.115 . . . . . . . . 45 T HN . 52460 1 30 . 1 . 1 6 6 THR HA H 1 4.313 . . . . . . . . 45 T HA . 52460 1 31 . 1 . 1 6 6 THR HB H 1 4.226 . . . . . . . . 45 T HB . 52460 1 32 . 1 . 1 6 6 THR HG21 H 1 1.188 . . . . . . . . 45 T HG2 . 52460 1 33 . 1 . 1 6 6 THR HG22 H 1 1.188 . . . . . . . . 45 T HG2 . 52460 1 34 . 1 . 1 6 6 THR HG23 H 1 1.188 . . . . . . . . 45 T HG2 . 52460 1 35 . 1 . 1 6 6 THR CA C 13 61.9 . . . . . . . . 45 T CA . 52460 1 36 . 1 . 1 6 6 THR CB C 13 69.56 . . . . . . . . 45 T CB . 52460 1 37 . 1 . 1 6 6 THR CG2 C 13 21.57 . . . . . . . . 45 T CG2 . 52460 1 38 . 1 . 1 7 7 GLU H H 1 8.337 . . . . . . . . 46 E HN . 52460 1 39 . 1 . 1 7 7 GLU HA H 1 4.265 . . . . . . . . 46 E HA . 52460 1 40 . 1 . 1 7 7 GLU HB2 H 1 1.937 . . . . . . . . 46 E HB2 . 52460 1 41 . 1 . 1 7 7 GLU HB3 H 1 1.937 . . . . . . . . 46 E HB3 . 52460 1 42 . 1 . 1 7 7 GLU HG2 H 1 2.256 . . . . . . . . 46 E HG2 . 52460 1 43 . 1 . 1 7 7 GLU HG3 H 1 2.256 . . . . . . . . 46 E HG3 . 52460 1 44 . 1 . 1 7 7 GLU CA C 13 56.43 . . . . . . . . 46 E CA . 52460 1 45 . 1 . 1 7 7 GLU CB C 13 30.29 . . . . . . . . 46 E CB . 52460 1 46 . 1 . 1 8 8 ASN H H 1 8.497 . . . . . . . . 47 N HN . 52460 1 47 . 1 . 1 8 8 ASN HA H 1 4.655 . . . . . . . . 47 N HA . 52460 1 48 . 1 . 1 8 8 ASN HB2 H 1 2.764 . . . . . . . . 47 N HB2 . 52460 1 49 . 1 . 1 8 8 ASN HB3 H 1 2.764 . . . . . . . . 47 N HB3 . 52460 1 50 . 1 . 1 8 8 ASN CA C 13 53.16 . . . . . . . . 47 N CA . 52460 1 51 . 1 . 1 8 8 ASN CB C 13 38.73 . . . . . . . . 47 N CB . 52460 1 52 . 1 . 1 9 9 LYS H H 1 8.307 . . . . . . . . 48 K HN . 52460 1 53 . 1 . 1 9 9 LYS HA H 1 4.244 . . . . . . . . 48 K HA . 52460 1 54 . 1 . 1 9 9 LYS HB2 H 1 1.638 . . . . . . . . 48 K HB2 . 52460 1 55 . 1 . 1 9 9 LYS HB3 H 1 1.638 . . . . . . . . 48 K HB3 . 52460 1 56 . 1 . 1 9 9 LYS HG2 H 1 1.225 . . . . . . . . 48 K HG2 . 52460 1 57 . 1 . 1 9 9 LYS HG3 H 1 1.225 . . . . . . . . 48 K HG3 . 52460 1 58 . 1 . 1 9 9 LYS HD2 H 1 1.611 . . . . . . . . 48 K HD2 . 52460 1 59 . 1 . 1 9 9 LYS HD3 H 1 1.611 . . . . . . . . 48 K HD3 . 52460 1 60 . 1 . 1 9 9 LYS HE2 H 1 2.96 . . . . . . . . 48 K HE2 . 52460 1 61 . 1 . 1 9 9 LYS HE3 H 1 2.929 . . . . . . . . 48 K HE3 . 52460 1 62 . 1 . 1 9 9 LYS CA C 13 56.43 . . . . . . . . 48 K CA . 52460 1 63 . 1 . 1 9 9 LYS CB C 13 32.8 . . . . . . . . 48 K CB . 52460 1 64 . 1 . 1 9 9 LYS CG C 13 24.52 . . . . . . . . 48 K CG . 52460 1 65 . 1 . 1 9 9 LYS CD C 13 28.92 . . . . . . . . 48 K CD . 52460 1 66 . 1 . 1 9 9 LYS CE C 13 41.85 . . . . . . . . 48 K CE . 52460 1 67 . 1 . 1 10 10 TYR H H 1 8.239 . . . . . . . . 49 Y HN . 52460 1 68 . 1 . 1 10 10 TYR HA H 1 4.616 . . . . . . . . 49 Y HA . 52460 1 69 . 1 . 1 10 10 TYR HB2 H 1 3.122 . . . . . . . . 49 Y HB2 . 52460 1 70 . 1 . 1 10 10 TYR HB3 H 1 2.942 . . . . . . . . 49 Y HB3 . 52460 1 71 . 1 . 1 10 10 TYR CA C 13 57.77 . . . . . . . . 49 Y CA . 52460 1 72 . 1 . 1 10 10 TYR CB C 13 38.54 . . . . . . . . 49 Y CB . 52460 1 73 . 1 . 1 11 11 SER H H 1 8.183 . . . . . . . . 50 S HN . 52460 1 74 . 1 . 1 11 11 SER HA H 1 4.41 . . . . . . . . 50 S HA . 52460 1 75 . 1 . 1 11 11 SER HB2 H 1 3.838 . . . . . . . . 50 S HB2 . 52460 1 76 . 1 . 1 11 11 SER HB3 H 1 3.838 . . . . . . . . 50 S HB3 . 52460 1 77 . 1 . 1 11 11 SER CA C 13 58.29 . . . . . . . . 50 S CA . 52460 1 78 . 1 . 1 11 11 SER CB C 13 63.64 . . . . . . . . 50 S CB . 52460 1 79 . 1 . 1 12 12 GLN H H 1 8.438 . . . . . . . . 51 Q HN . 52460 1 80 . 1 . 1 12 12 GLN HA H 1 4.328 . . . . . . . . 51 Q HA . 52460 1 81 . 1 . 1 12 12 GLN HB2 H 1 2.112 . . . . . . . . 51 Q HB2 . 52460 1 82 . 1 . 1 12 12 GLN HB3 H 1 1.961 . . . . . . . . 51 Q HB3 . 52460 1 83 . 1 . 1 12 12 GLN HG2 H 1 2.363 . . . . . . . . 51 Q HG2 . 52460 1 84 . 1 . 1 12 12 GLN HG3 H 1 2.363 . . . . . . . . 51 Q HG3 . 52460 1 85 . 1 . 1 12 12 GLN CA C 13 56.03 . . . . . . . . 51 Q CA . 52460 1 86 . 1 . 1 12 12 GLN CB C 13 29.24 . . . . . . . . 51 Q CB . 52460 1 87 . 1 . 1 12 12 GLN CG C 13 33.76 . . . . . . . . 51 Q CG . 52460 1 88 . 1 . 1 13 13 LEU H H 1 8.274 . . . . . . . . 52 L HN . 52460 1 89 . 1 . 1 13 13 LEU HA H 1 4.322 . . . . . . . . 52 L HA . 52460 1 90 . 1 . 1 13 13 LEU HB2 H 1 1.622 . . . . . . . . 52 L HB2 . 52460 1 91 . 1 . 1 13 13 LEU HB3 H 1 1.622 . . . . . . . . 52 L HB3 . 52460 1 92 . 1 . 1 13 13 LEU HG H 1 1.631 . . . . . . . . 52 L HG . 52460 1 93 . 1 . 1 13 13 LEU HD11 H 1 0.916 . . . . . . . . 52 L HD1 . 52460 1 94 . 1 . 1 13 13 LEU HD12 H 1 0.916 . . . . . . . . 52 L HD1 . 52460 1 95 . 1 . 1 13 13 LEU HD13 H 1 0.916 . . . . . . . . 52 L HD1 . 52460 1 96 . 1 . 1 13 13 LEU HD21 H 1 0.916 . . . . . . . . 52 L HD2 . 52460 1 97 . 1 . 1 13 13 LEU HD22 H 1 0.916 . . . . . . . . 52 L HD2 . 52460 1 98 . 1 . 1 13 13 LEU HD23 H 1 0.916 . . . . . . . . 52 L HD2 . 52460 1 99 . 1 . 1 13 13 LEU CA C 13 55.27 . . . . . . . . 52 L CA . 52460 1 100 . 1 . 1 13 13 LEU CB C 13 42.23 . . . . . . . . 52 L CB . 52460 1 101 . 1 . 1 13 13 LEU CG C 13 27.04 . . . . . . . . 52 L CG . 52460 1 102 . 1 . 1 14 14 ASP H H 1 8.332 . . . . . . . . 53 D HN . 52460 1 103 . 1 . 1 14 14 ASP HA H 1 4.578 . . . . . . . . 53 D HA . 52460 1 104 . 1 . 1 14 14 ASP HB2 H 1 2.717 . . . . . . . . 53 D HB2 . 52460 1 105 . 1 . 1 14 14 ASP HB3 H 1 2.659 . . . . . . . . 53 D HB3 . 52460 1 106 . 1 . 1 14 14 ASP CA C 13 54.41 . . . . . . . . 53 D CA . 52460 1 107 . 1 . 1 14 14 ASP CB C 13 40.99 . . . . . . . . 53 D CB . 52460 1 108 . 1 . 1 15 15 GLU H H 1 8.293 . . . . . . . . 54 E HN . 52460 1 109 . 1 . 1 15 15 GLU HA H 1 4.265 . . . . . . . . 54 E HA . 52460 1 110 . 1 . 1 15 15 GLU HB2 H 1 1.978 . . . . . . . . 54 E HB2 . 52460 1 111 . 1 . 1 15 15 GLU HB3 H 1 1.978 . . . . . . . . 54 E HB3 . 52460 1 112 . 1 . 1 15 15 GLU HG2 H 1 2.25 . . . . . . . . 54 E HG2 . 52460 1 113 . 1 . 1 15 15 GLU HG3 H 1 2.25 . . . . . . . . 54 E HG3 . 52460 1 114 . 1 . 1 15 15 GLU CA C 13 56.43 . . . . . . . . 54 E CA . 52460 1 115 . 1 . 1 15 15 GLU CB C 13 30.27 . . . . . . . . 54 E CB . 52460 1 116 . 1 . 1 15 15 GLU CG C 13 36.14 . . . . . . . . 54 E CG . 52460 1 117 . 1 . 1 16 16 GLU H H 1 8.438 . . . . . . . . 55 E HN . 52460 1 118 . 1 . 1 16 16 GLU HA H 1 4.255 . . . . . . . . 55 E HA . 52460 1 119 . 1 . 1 16 16 GLU HB2 H 1 2.017 . . . . . . . . 55 E HB2 . 52460 1 120 . 1 . 1 16 16 GLU HB3 H 1 2.017 . . . . . . . . 55 E HB3 . 52460 1 121 . 1 . 1 16 16 GLU HG2 H 1 2.263 . . . . . . . . 55 E HG2 . 52460 1 122 . 1 . 1 16 16 GLU HG3 H 1 2.229 . . . . . . . . 55 E HG3 . 52460 1 123 . 1 . 1 16 16 GLU CA C 13 56.43 . . . . . . . . 55 E CA . 52460 1 124 . 1 . 1 16 16 GLU CB C 13 30.27 . . . . . . . . 55 E CB . 52460 1 125 . 1 . 1 16 16 GLU CG C 13 36.14 . . . . . . . . 55 E CG . 52460 1 126 . 1 . 1 17 17 GLN H H 1 8.454 . . . . . . . . 56 Q HN . 52460 1 127 . 1 . 1 17 17 GLN HA H 1 4.596 . . . . . . . . 56 Q HA . 52460 1 128 . 1 . 1 17 17 GLN HB2 H 1 2.093 . . . . . . . . 56 Q HB2 . 52460 1 129 . 1 . 1 17 17 GLN HB3 H 1 1.93 . . . . . . . . 56 Q HB3 . 52460 1 130 . 1 . 1 17 17 GLN HG2 H 1 2.385 . . . . . . . . 56 Q HG2 . 52460 1 131 . 1 . 1 17 17 GLN HG3 H 1 2.385 . . . . . . . . 56 Q HG3 . 52460 1 132 . 1 . 1 17 17 GLN CA C 13 53.39 . . . . . . . . 56 Q CA . 52460 1 133 . 1 . 1 17 17 GLN CB C 13 28.92 . . . . . . . . 56 Q CB . 52460 1 134 . 1 . 1 18 18 PRO HA H 1 4.427 . . . . . . . . 57 P HA . 52460 1 135 . 1 . 1 18 18 PRO HB2 H 1 2.292 . . . . . . . . 57 P HB2 . 52460 1 136 . 1 . 1 18 18 PRO HD2 H 1 3.777 . . . . . . . . 57 P HD2 . 52460 1 137 . 1 . 1 18 18 PRO HD3 H 1 3.648 . . . . . . . . 57 P HD3 . 52460 1 138 . 1 . 1 18 18 PRO CA C 13 63 . . . . . . . . 57 P CA . 52460 1 139 . 1 . 1 18 18 PRO CB C 13 32.16 . . . . . . . . 57 P CB . 52460 1 140 . 1 . 1 18 18 PRO CD C 13 50.66 . . . . . . . . 57 P CD . 52460 1 141 . 1 . 1 19 19 MET H H 1 8.526 . . . . . . . . 58 M HN . 52460 1 142 . 1 . 1 19 19 MET HA H 1 4.425 . . . . . . . . 58 M HA . 52460 1 143 . 1 . 1 19 19 MET HB2 H 1 2.029 . . . . . . . . 58 M HB2 . 52460 1 144 . 1 . 1 19 19 MET HB3 H 1 2.029 . . . . . . . . 58 M HB3 . 52460 1 145 . 1 . 1 19 19 MET HG2 H 1 2.611 . . . . . . . . 58 M HG2 . 52460 1 146 . 1 . 1 19 19 MET HG3 H 1 2.611 . . . . . . . . 58 M HG3 . 52460 1 147 . 1 . 1 19 19 MET HE1 H 1 2.032 . . . . . . . . 58 M HE . 52460 1 148 . 1 . 1 19 19 MET HE2 H 1 2.032 . . . . . . . . 58 M HE . 52460 1 149 . 1 . 1 19 19 MET HE3 H 1 2.032 . . . . . . . . 58 M HE . 52460 1 150 . 1 . 1 19 19 MET CA C 13 55.51 . . . . . . . . 58 M CA . 52460 1 151 . 1 . 1 19 19 MET CB C 13 33.29 . . . . . . . . 58 M CB . 52460 1 152 . 1 . 1 20 20 GLU H H 1 8.515 . . . . . . . . 59 E HN . 52460 1 153 . 1 . 1 20 20 GLU HA H 1 4.355 . . . . . . . . 59 E HA . 52460 1 154 . 1 . 1 20 20 GLU HB2 H 1 1.924 . . . . . . . . 59 E HB2 . 52460 1 155 . 1 . 1 20 20 GLU HB3 H 1 1.924 . . . . . . . . 59 E HB3 . 52460 1 156 . 1 . 1 20 20 GLU HG2 H 1 2.26 . . . . . . . . 59 E HG2 . 52460 1 157 . 1 . 1 20 20 GLU HG3 H 1 2.26 . . . . . . . . 59 E HG3 . 52460 1 158 . 1 . 1 20 20 GLU CA C 13 56.26 . . . . . . . . 59 E CA . 52460 1 159 . 1 . 1 20 20 GLU CB C 13 30.29 . . . . . . . . 59 E CB . 52460 1 160 . 1 . 1 20 20 GLU CG C 13 36.14 . . . . . . . . 59 E CG . 52460 1 161 . 1 . 1 21 21 ILE H H 1 8.292 . . . . . . . . 60 I HN . 52460 1 162 . 1 . 1 21 21 ILE HA H 1 4.224 . . . . . . . . 60 I HA . 52460 1 163 . 1 . 1 21 21 ILE HB H 1 1.892 . . . . . . . . 60 I HB . 52460 1 164 . 1 . 1 21 21 ILE HG12 H 1 1.442 . . . . . . . . 60 I HG12 . 52460 1 165 . 1 . 1 21 21 ILE HG13 H 1 1.187 . . . . . . . . 60 I HG13 . 52460 1 166 . 1 . 1 21 21 ILE HG21 H 1 0.919 . . . . . . . . 60 I HG2 . 52460 1 167 . 1 . 1 21 21 ILE HG22 H 1 0.919 . . . . . . . . 60 I HG2 . 52460 1 168 . 1 . 1 21 21 ILE HG23 H 1 0.919 . . . . . . . . 60 I HG2 . 52460 1 169 . 1 . 1 21 21 ILE HD11 H 1 0.886 . . . . . . . . 60 I HD1 . 52460 1 170 . 1 . 1 21 21 ILE HD12 H 1 0.886 . . . . . . . . 60 I HD1 . 52460 1 171 . 1 . 1 21 21 ILE HD13 H 1 0.886 . . . . . . . . 60 I HD1 . 52460 1 172 . 1 . 1 21 21 ILE CA C 13 60.88 . . . . . . . . 60 I CA . 52460 1 173 . 1 . 1 21 21 ILE CB C 13 39.24 . . . . . . . . 60 I CB . 52460 1 174 . 1 . 1 21 21 ILE CG1 C 13 26.89 . . . . . . . . 60 I CG1 . 52460 1 175 . 1 . 1 21 21 ILE CG2 C 13 17.58 . . . . . . . . 60 I CG2 . 52460 1 176 . 1 . 1 21 21 ILE CD1 C 13 13.02 . . . . . . . . 60 I CD1 . 52460 1 177 . 1 . 1 22 22 ASP H H 1 8.041 . . . . . . . . 61 D HN . 52460 1 178 . 1 . 1 22 22 ASP HA H 1 4.354 . . . . . . . . 61 D HA . 52460 1 179 . 1 . 1 22 22 ASP HB2 H 1 2.615 . . . . . . . . 61 D HB2 . 52460 1 180 . 1 . 1 22 22 ASP HB3 H 1 2.569 . . . . . . . . 61 D HB3 . 52460 1 181 . 1 . 1 22 22 ASP CA C 13 56.03 . . . . . . . . 61 D CA . 52460 1 182 . 1 . 1 22 22 ASP CB C 13 42.02 . . . . . . . . 61 D CB . 52460 1 stop_ save_