################################### # 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 53325 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Erythropoietin-derived peptide ML1-C2' _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-1H TOCSY' . . . 53325 1 2 '2D 1H-1H ROESY' . . . 53325 1 3 '2D 1H-1H NOESY' . . . 53325 1 4 '2D 1H-13C HSQC' . . . 53325 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 . . 53325 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 1 1 LEU HA H 1 3.876 0.005 . . . 6 . . . 1 LEU HA . 53325 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.661 0 . . . 1 . . . 1 LEU HB2 . 53325 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.611 0 . . . 1 . . . 1 LEU HB3 . 53325 1 4 . 1 . 1 1 1 LEU HG H 1 1.613 0 . . . 1 . . . 1 LEU HG . 53325 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.915 0.003 . . . 3 . . . 1 LEU HD . 53325 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.915 0.003 . . . 3 . . . 1 LEU HD . 53325 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.915 0.003 . . . 3 . . . 1 LEU HD . 53325 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.915 0.003 . . . 3 . . . 1 LEU HD . 53325 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.915 0.003 . . . 3 . . . 1 LEU HD . 53325 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.915 0.003 . . . 3 . . . 1 LEU HD . 53325 1 11 . 1 . 1 1 1 LEU CA C 13 54.837 0 . . . 1 . . . 1 LEU CA . 53325 1 12 . 1 . 1 1 1 LEU CB C 13 43.58 0.009 . . . 2 . . . 1 LEU CB . 53325 1 13 . 1 . 1 1 1 LEU CG C 13 26.806 0 . . . 1 . . . 1 LEU CG . 53325 1 14 . 1 . 1 1 1 LEU CD1 C 13 24.027 0 . . . 1 . . . 1 LEU CD . 53325 1 15 . 1 . 1 1 1 LEU CD2 C 13 24.027 0 . . . 1 . . . 1 LEU CD . 53325 1 16 . 1 . 1 2 2 GLN HA H 1 4.38 0.001 . . . 7 . . . 2 GLN HA . 53325 1 17 . 1 . 1 2 2 GLN HB2 H 1 2.022 0.004 . . . 7 . . . 2 GLN HB2 . 53325 1 18 . 1 . 1 2 2 GLN HB3 H 1 1.968 0.003 . . . 7 . . . 2 GLN HB3 . 53325 1 19 . 1 . 1 2 2 GLN HG2 H 1 2.338 0.002 . . . 10 . . . 2 GLN HG . 53325 1 20 . 1 . 1 2 2 GLN HG3 H 1 2.338 0.002 . . . 10 . . . 2 GLN HG . 53325 1 21 . 1 . 1 2 2 GLN HE21 H 1 7.562 0 . . . 4 . . . 2 GLN HE21 . 53325 1 22 . 1 . 1 2 2 GLN HE22 H 1 6.881 0.001 . . . 5 . . . 2 GLN HE22 . 53325 1 23 . 1 . 1 2 2 GLN CA C 13 55.714 0 . . . 1 . . . 2 GLN CA . 53325 1 24 . 1 . 1 2 2 GLN CB C 13 29.599 0.002 . . . 2 . . . 2 GLN CB . 53325 1 25 . 1 . 1 2 2 GLN CG C 13 33.738 0 . . . 1 . . . 2 GLN CG . 53325 1 26 . 1 . 1 3 3 ARG HA H 1 4.297 0 . . . 1 . . . 3 ARG HA . 53325 1 27 . 1 . 1 3 3 ARG HB2 H 1 1.716 0.002 . . . 2 . . . 3 ARG HB . 53325 1 28 . 1 . 1 3 3 ARG HB3 H 1 1.716 0.002 . . . 2 . . . 3 ARG HB . 53325 1 29 . 1 . 1 3 3 ARG HG2 H 1 1.543 0.008 . . . 2 . . . 3 ARG HG . 53325 1 30 . 1 . 1 3 3 ARG HG3 H 1 1.543 0.008 . . . 2 . . . 3 ARG HG . 53325 1 31 . 1 . 1 3 3 ARG HD2 H 1 3.174 0.001 . . . 3 . . . 3 ARG HD . 53325 1 32 . 1 . 1 3 3 ARG HD3 H 1 3.174 0.001 . . . 3 . . . 3 ARG HD . 53325 1 33 . 1 . 1 3 3 ARG CA C 13 56.034 0 . . . 1 . . . 3 ARG CA . 53325 1 34 . 1 . 1 3 3 ARG CB C 13 30.92 0 . . . 1 . . . 3 ARG CB . 53325 1 35 . 1 . 1 3 3 ARG CG C 13 27.122 0 . . . 1 . . . 3 ARG CG . 53325 1 36 . 1 . 1 3 3 ARG CD C 13 43.341 0 . . . 1 . . . 3 ARG CD . 53325 1 37 . 1 . 1 4 4 HIS HA H 1 4.615 0.002 . . . 4 . . . 4 HIS HA . 53325 1 38 . 1 . 1 4 4 HIS HB2 H 1 3.062 0.005 . . . 9 . . . 4 HIS HB . 53325 1 39 . 1 . 1 4 4 HIS HB3 H 1 3.062 0.005 . . . 9 . . . 4 HIS HB . 53325 1 40 . 1 . 1 4 4 HIS HD2 H 1 6.976 0.001 . . . 6 . . . 4 HIS HD2 . 53325 1 41 . 1 . 1 4 4 HIS HE1 H 1 7.799 0.002 . . . 6 . . . 4 HIS HE1 . 53325 1 42 . 1 . 1 4 4 HIS CA C 13 56.535 0 . . . 1 . . . 4 HIS CA . 53325 1 43 . 1 . 1 4 4 HIS CB C 13 31.041 0 . . . 1 . . . 4 HIS CB . 53325 1 44 . 1 . 1 5 5 VAL H H 1 8.025 0.001 . . . 5 . . . 5 VAL H . 53325 1 45 . 1 . 1 5 5 VAL HA H 1 4.048 0.001 . . . 9 . . . 5 VAL HA . 53325 1 46 . 1 . 1 5 5 VAL HB H 1 2.003 0.002 . . . 7 . . . 5 VAL HB . 53325 1 47 . 1 . 1 5 5 VAL HG11 H 1 0.874 0 . . . 1 . . . 5 VAL HG1 . 53325 1 48 . 1 . 1 5 5 VAL HG12 H 1 0.874 0 . . . 1 . . . 5 VAL HG1 . 53325 1 49 . 1 . 1 5 5 VAL HG13 H 1 0.874 0 . . . 1 . . . 5 VAL HG1 . 53325 1 50 . 1 . 1 5 5 VAL HG21 H 1 0.874 0 . . . 1 . . . 5 VAL HG2 . 53325 1 51 . 1 . 1 5 5 VAL HG22 H 1 0.874 0 . . . 1 . . . 5 VAL HG2 . 53325 1 52 . 1 . 1 5 5 VAL HG23 H 1 0.874 0 . . . 1 . . . 5 VAL HG2 . 53325 1 53 . 1 . 1 5 5 VAL CA C 13 62.146 0 . . . 1 . . . 5 VAL CA . 53325 1 54 . 1 . 1 5 5 VAL CB C 13 32.959 0 . . . 1 . . . 5 VAL CB . 53325 1 55 . 1 . 1 5 5 VAL CG1 C 13 21.027 0 . . . 1 . . . 5 VAL CG1 . 53325 1 56 . 1 . 1 5 5 VAL CG2 C 13 20.401 0 . . . 1 . . . 5 VAL CG2 . 53325 1 57 . 1 . 1 6 6 ASP H H 1 8.41 0.001 . . . 5 . . . 6 ASP H . 53325 1 58 . 1 . 1 6 6 ASP HA H 1 4.585 0.001 . . . 4 . . . 6 ASP HA . 53325 1 59 . 1 . 1 6 6 ASP HB2 H 1 2.741 0.003 . . . 6 . . . 6 ASP HB2 . 53325 1 60 . 1 . 1 6 6 ASP HB3 H 1 2.596 0.006 . . . 6 . . . 6 ASP HB3 . 53325 1 61 . 1 . 1 6 6 ASP CA C 13 54.213 0 . . . 1 . . . 6 ASP CA . 53325 1 62 . 1 . 1 6 6 ASP CB C 13 41.441 0.002 . . . 2 . . . 6 ASP CB . 53325 1 63 . 1 . 1 7 7 LYS H H 1 8.342 0.001 . . . 8 . . . 7 LYS H . 53325 1 64 . 1 . 1 7 7 LYS HA H 1 4.271 0.001 . . . 8 . . . 7 LYS HA . 53325 1 65 . 1 . 1 7 7 LYS HB2 H 1 1.862 0.002 . . . 6 . . . 7 LYS HB2 . 53325 1 66 . 1 . 1 7 7 LYS HB3 H 1 1.753 0.001 . . . 5 . . . 7 LYS HB3 . 53325 1 67 . 1 . 1 7 7 LYS HG2 H 1 1.448 0.002 . . . 10 . . . 7 LYS HG2 . 53325 1 68 . 1 . 1 7 7 LYS HG3 H 1 1.4 0.003 . . . 7 . . . 7 LYS HG3 . 53325 1 69 . 1 . 1 7 7 LYS HD2 H 1 1.669 0.001 . . . 7 . . . 7 LYS HD . 53325 1 70 . 1 . 1 7 7 LYS HD3 H 1 1.669 0.001 . . . 7 . . . 7 LYS HD . 53325 1 71 . 1 . 1 7 7 LYS HE2 H 1 2.98 0.001 . . . 14 . . . 7 LYS HE . 53325 1 72 . 1 . 1 7 7 LYS HE3 H 1 2.98 0.001 . . . 14 . . . 7 LYS HE . 53325 1 73 . 1 . 1 7 7 LYS CA C 13 56.566 0 . . . 1 . . . 7 LYS CA . 53325 1 74 . 1 . 1 7 7 LYS CB C 13 32.724 0.011 . . . 2 . . . 7 LYS CB . 53325 1 75 . 1 . 1 7 7 LYS CG C 13 24.802 0.018 . . . 2 . . . 7 LYS CG . 53325 1 76 . 1 . 1 7 7 LYS CD C 13 29.056 0 . . . 1 . . . 7 LYS CD . 53325 1 77 . 1 . 1 7 7 LYS CE C 13 42.074 0 . . . 1 . . . 7 LYS CE . 53325 1 78 . 1 . 1 8 8 ARG H H 1 8.138 0.002 . . . 6 . . . 8 ARG H . 53325 1 79 . 1 . 1 8 8 ARG HA H 1 4.297 0 . . . 4 . . . 8 ARG HA . 53325 1 80 . 1 . 1 8 8 ARG HB2 H 1 1.839 0.003 . . . 5 . . . 8 ARG HB2 . 53325 1 81 . 1 . 1 8 8 ARG HB3 H 1 1.752 0 . . . 1 . . . 8 ARG HB3 . 53325 1 82 . 1 . 1 8 8 ARG HG2 H 1 1.627 0.001 . . . 2 . . . 8 ARG HG . 53325 1 83 . 1 . 1 8 8 ARG HG3 H 1 1.627 0.001 . . . 2 . . . 8 ARG HG . 53325 1 84 . 1 . 1 8 8 ARG HD2 H 1 3.197 0.001 . . . 4 . . . 8 ARG HD . 53325 1 85 . 1 . 1 8 8 ARG HD3 H 1 3.197 0.001 . . . 4 . . . 8 ARG HD . 53325 1 86 . 1 . 1 8 8 ARG CA C 13 56.034 0 . . . 1 . . . 8 ARG CA . 53325 1 87 . 1 . 1 8 8 ARG CB C 13 30.698 0 . . . 1 . . . 8 ARG CB . 53325 1 88 . 1 . 1 8 8 ARG CG C 13 27.191 0 . . . 1 . . . 8 ARG CG . 53325 1 89 . 1 . 1 8 8 ARG CD C 13 43.344 0 . . . 1 . . . 8 ARG CD . 53325 1 90 . 1 . 1 9 9 VAL H H 1 8.082 0.002 . . . 5 . . . 9 VAL H . 53325 1 91 . 1 . 1 9 9 VAL HA H 1 4.148 0.001 . . . 9 . . . 9 VAL HA . 53325 1 92 . 1 . 1 9 9 VAL HB H 1 2.12 0.002 . . . 7 . . . 9 VAL HB . 53325 1 93 . 1 . 1 9 9 VAL HG11 H 1 0.939 0 . . . 1 . . . 9 VAL HG1 . 53325 1 94 . 1 . 1 9 9 VAL HG12 H 1 0.939 0 . . . 1 . . . 9 VAL HG1 . 53325 1 95 . 1 . 1 9 9 VAL HG13 H 1 0.939 0 . . . 1 . . . 9 VAL HG1 . 53325 1 96 . 1 . 1 9 9 VAL HG21 H 1 0.931 0 . . . 1 . . . 9 VAL HG2 . 53325 1 97 . 1 . 1 9 9 VAL HG22 H 1 0.931 0 . . . 1 . . . 9 VAL HG2 . 53325 1 98 . 1 . 1 9 9 VAL HG23 H 1 0.931 0 . . . 1 . . . 9 VAL HG2 . 53325 1 99 . 1 . 1 9 9 VAL CA C 13 62.392 0 . . . 1 . . . 9 VAL CA . 53325 1 100 . 1 . 1 9 9 VAL CB C 13 32.715 0 . . . 1 . . . 9 VAL CB . 53325 1 101 . 1 . 1 9 9 VAL CG1 C 13 20.456 0 . . . 1 . . . 9 VAL CG1 . 53325 1 102 . 1 . 1 9 9 VAL CG2 C 13 21.155 0 . . . 1 . . . 9 VAL CG2 . 53325 1 103 . 1 . 1 10 10 SER HA H 1 4.439 0 . . . 1 . . . 10 SER HA . 53325 1 104 . 1 . 1 10 10 SER HB2 H 1 3.886 0 . . . 1 . . . 10 SER HB2 . 53325 1 105 . 1 . 1 10 10 SER HB3 H 1 3.854 0 . . . 1 . . . 10 SER HB3 . 53325 1 106 . 1 . 1 10 10 SER CA C 13 58.323 0 . . . 1 . . . 10 SER CA . 53325 1 107 . 1 . 1 10 10 SER CB C 13 63.767 0.003 . . . 2 . . . 10 SER CB . 53325 1 108 . 1 . 1 11 11 GLY H H 1 7.852 0.001 . . . 5 . . . 11 GLY H . 53325 1 109 . 1 . 1 11 11 GLY HA2 H 1 3.757 0.002 . . . 4 . . . 11 GLY HA2 . 53325 1 110 . 1 . 1 11 11 GLY HA3 H 1 3.737 0.001 . . . 4 . . . 11 GLY HA3 . 53325 1 111 . 1 . 1 11 11 GLY CA C 13 46.123 0.009 . . . 2 . . . 11 GLY CA . 53325 1 112 . 1 . 1 12 12 LEU H H 1 8.125 0.003 . . . 9 . . . 12 LEU H . 53325 1 113 . 1 . 1 12 12 LEU HA H 1 4.323 0.001 . . . 7 . . . 12 LEU HA . 53325 1 114 . 1 . 1 12 12 LEU HB2 H 1 1.637 0.001 . . . 2 . . . 12 LEU HB2 . 53325 1 115 . 1 . 1 12 12 LEU HB3 H 1 1.59 0 . . . 1 . . . 12 LEU HB3 . 53325 1 116 . 1 . 1 12 12 LEU HG H 1 1.626 0 . . . 1 . . . 12 LEU HG . 53325 1 117 . 1 . 1 12 12 LEU HD11 H 1 0.921 0.001 . . . 4 . . . 12 LEU HD1 . 53325 1 118 . 1 . 1 12 12 LEU HD12 H 1 0.921 0.001 . . . 4 . . . 12 LEU HD1 . 53325 1 119 . 1 . 1 12 12 LEU HD13 H 1 0.921 0.001 . . . 4 . . . 12 LEU HD1 . 53325 1 120 . 1 . 1 12 12 LEU HD21 H 1 0.866 0.002 . . . 4 . . . 12 LEU HD2 . 53325 1 121 . 1 . 1 12 12 LEU HD22 H 1 0.866 0.002 . . . 4 . . . 12 LEU HD2 . 53325 1 122 . 1 . 1 12 12 LEU HD23 H 1 0.866 0.002 . . . 4 . . . 12 LEU HD2 . 53325 1 123 . 1 . 1 12 12 LEU CA C 13 55.442 0 . . . 1 . . . 12 LEU CA . 53325 1 124 . 1 . 1 12 12 LEU CB C 13 42.323 0.001 . . . 2 . . . 12 LEU CB . 53325 1 125 . 1 . 1 12 12 LEU CG C 13 26.807 0 . . . 1 . . . 12 LEU CG . 53325 1 126 . 1 . 1 12 12 LEU CD1 C 13 24.905 0 . . . 1 . . . 12 LEU CD1 . 53325 1 127 . 1 . 1 12 12 LEU CD2 C 13 23.488 0 . . . 1 . . . 12 LEU CD2 . 53325 1 128 . 1 . 1 13 13 ARG H H 1 8.363 0.001 . . . 3 . . . 13 ARG H . 53325 1 129 . 1 . 1 13 13 ARG HA H 1 4.294 0.004 . . . 3 . . . 13 ARG HA . 53325 1 130 . 1 . 1 13 13 ARG HB2 H 1 1.755 0 . . . 1 . . . 13 ARG HB . 53325 1 131 . 1 . 1 13 13 ARG HB3 H 1 1.755 0 . . . 1 . . . 13 ARG HB . 53325 1 132 . 1 . 1 13 13 ARG HG2 H 1 1.608 0 . . . 1 . . . 13 ARG HG . 53325 1 133 . 1 . 1 13 13 ARG HG3 H 1 1.608 0 . . . 1 . . . 13 ARG HG . 53325 1 134 . 1 . 1 13 13 ARG HD2 H 1 3.197 0.001 . . . 2 . . . 13 ARG HD . 53325 1 135 . 1 . 1 13 13 ARG HD3 H 1 3.197 0.001 . . . 2 . . . 13 ARG HD . 53325 1 136 . 1 . 1 13 13 ARG CA C 13 56.034 0 . . . 1 . . . 13 ARG CA . 53325 1 137 . 1 . 1 13 13 ARG CB C 13 30.829 0 . . . 1 . . . 13 ARG CB . 53325 1 138 . 1 . 1 13 13 ARG CG C 13 27.214 0 . . . 1 . . . 13 ARG CG . 53325 1 139 . 1 . 1 13 13 ARG CD C 13 43.344 0 . . . 1 . . . 13 ARG CD . 53325 1 140 . 1 . 1 14 14 SER H H 1 8.316 0 . . . 1 . . . 14 SER H . 53325 1 141 . 1 . 1 14 14 SER HA H 1 4.434 0 . . . 1 . . . 14 SER HA . 53325 1 142 . 1 . 1 14 14 SER HB2 H 1 3.886 0 . . . 1 . . . 14 SER HB2 . 53325 1 143 . 1 . 1 14 14 SER HB3 H 1 3.854 0 . . . 1 . . . 14 SER HB3 . 53325 1 144 . 1 . 1 14 14 SER CA C 13 58.51 0 . . . 1 . . . 14 SER CA . 53325 1 145 . 1 . 1 14 14 SER CB C 13 63.767 0.003 . . . 2 . . . 14 SER CB . 53325 1 146 . 1 . 1 15 15 LEU H H 1 8.328 0.001 . . . 3 . . . 15 LEU H . 53325 1 147 . 1 . 1 15 15 LEU HA H 1 4.408 0.002 . . . 9 . . . 15 LEU HA . 53325 1 148 . 1 . 1 15 15 LEU HB2 H 1 1.693 0.001 . . . 2 . . . 15 LEU HB2 . 53325 1 149 . 1 . 1 15 15 LEU HB3 H 1 1.644 0 . . . 1 . . . 15 LEU HB3 . 53325 1 150 . 1 . 1 15 15 LEU HG H 1 1.667 0 . . . 1 . . . 15 LEU HG . 53325 1 151 . 1 . 1 15 15 LEU HD11 H 1 0.937 0.002 . . . 4 . . . 15 LEU HD1 . 53325 1 152 . 1 . 1 15 15 LEU HD12 H 1 0.937 0.002 . . . 4 . . . 15 LEU HD1 . 53325 1 153 . 1 . 1 15 15 LEU HD13 H 1 0.937 0.002 . . . 4 . . . 15 LEU HD1 . 53325 1 154 . 1 . 1 15 15 LEU HD21 H 1 0.879 0 . . . 4 . . . 15 LEU HD2 . 53325 1 155 . 1 . 1 15 15 LEU HD22 H 1 0.879 0 . . . 4 . . . 15 LEU HD2 . 53325 1 156 . 1 . 1 15 15 LEU HD23 H 1 0.879 0 . . . 4 . . . 15 LEU HD2 . 53325 1 157 . 1 . 1 15 15 LEU CA C 13 55.649 0 . . . 1 . . . 15 LEU CA . 53325 1 158 . 1 . 1 15 15 LEU CB C 13 42.367 0 . . . 2 . . . 15 LEU CB . 53325 1 159 . 1 . 1 15 15 LEU CG C 13 26.867 0 . . . 1 . . . 15 LEU CG . 53325 1 160 . 1 . 1 15 15 LEU CD1 C 13 24.905 0 . . . 1 . . . 15 LEU CD1 . 53325 1 161 . 1 . 1 15 15 LEU CD2 C 13 23.488 0 . . . 1 . . . 15 LEU CD2 . 53325 1 162 . 1 . 1 16 16 THR H H 1 8.003 0.005 . . . 2 . . . 16 THR H . 53325 1 163 . 1 . 1 16 16 THR HA H 1 4.274 0.001 . . . 3 . . . 16 THR HA . 53325 1 164 . 1 . 1 16 16 THR HB H 1 4.21 0.001 . . . 7 . . . 16 THR HB . 53325 1 165 . 1 . 1 16 16 THR HG21 H 1 1.203 0 . . . 4 . . . 16 THR HG2 . 53325 1 166 . 1 . 1 16 16 THR HG22 H 1 1.203 0 . . . 4 . . . 16 THR HG2 . 53325 1 167 . 1 . 1 16 16 THR HG23 H 1 1.203 0 . . . 4 . . . 16 THR HG2 . 53325 1 168 . 1 . 1 16 16 THR CA C 13 62.431 0 . . . 1 . . . 16 THR CA . 53325 1 169 . 1 . 1 16 16 THR CB C 13 69.534 0 . . . 1 . . . 16 THR CB . 53325 1 170 . 1 . 1 16 16 THR CG2 C 13 21.63 0 . . . 1 . . . 16 THR CG2 . 53325 1 171 . 1 . 1 17 17 THR H H 1 8.09 0.001 . . . 2 . . . 17 THR H . 53325 1 172 . 1 . 1 17 17 THR HA H 1 4.335 0.002 . . . 5 . . . 17 THR HA . 53325 1 173 . 1 . 1 17 17 THR HB H 1 4.25 0.003 . . . 4 . . . 17 THR HB . 53325 1 174 . 1 . 1 17 17 THR HG21 H 1 1.209 0.001 . . . 4 . . . 17 THR HG2 . 53325 1 175 . 1 . 1 17 17 THR HG22 H 1 1.209 0.001 . . . 4 . . . 17 THR HG2 . 53325 1 176 . 1 . 1 17 17 THR HG23 H 1 1.209 0.001 . . . 4 . . . 17 THR HG2 . 53325 1 177 . 1 . 1 17 17 THR CA C 13 62.369 0 . . . 1 . . . 17 THR CA . 53325 1 178 . 1 . 1 17 17 THR CB C 13 69.587 0 . . . 1 . . . 17 THR CB . 53325 1 179 . 1 . 1 17 17 THR CG2 C 13 21.589 0 . . . 1 . . . 17 THR CG2 . 53325 1 180 . 1 . 1 20 20 ARG H H 1 8.325 0 . . . 2 . . . 20 ARG H . 53325 1 181 . 1 . 1 20 20 ARG HA H 1 4.341 0.003 . . . 7 . . . 20 ARG HA . 53325 1 182 . 1 . 1 20 20 ARG HB2 H 1 1.872 0 . . . 2 . . . 20 ARG HB2 . 53325 1 183 . 1 . 1 20 20 ARG HB3 H 1 1.788 0 . . . 3 . . . 20 ARG HB3 . 53325 1 184 . 1 . 1 20 20 ARG HG2 H 1 1.641 0 . . . 1 . . . 20 ARG HG . 53325 1 185 . 1 . 1 20 20 ARG HG3 H 1 1.641 0 . . . 1 . . . 20 ARG HG . 53325 1 186 . 1 . 1 20 20 ARG HD2 H 1 3.196 0 . . . 3 . . . 20 ARG HD . 53325 1 187 . 1 . 1 20 20 ARG HD3 H 1 3.196 0 . . . 3 . . . 20 ARG HD . 53325 1 188 . 1 . 1 20 20 ARG CA C 13 56.234 0 . . . 1 . . . 20 ARG CA . 53325 1 189 . 1 . 1 20 20 ARG CB C 13 30.623 0 . . . 2 . . . 20 ARG CB . 53325 1 190 . 1 . 1 20 20 ARG CG C 13 27.179 0 . . . 1 . . . 20 ARG CG . 53325 1 191 . 1 . 1 20 20 ARG CD C 13 43.344 0 . . . 1 . . . 20 ARG CD . 53325 1 192 . 1 . 1 21 21 ALA H H 1 8.23 0.001 . . . 4 . . . 21 ALA H . 53325 1 193 . 1 . 1 21 21 ALA HA H 1 4.314 0.001 . . . 4 . . . 21 ALA HA . 53325 1 194 . 1 . 1 21 21 ALA HB1 H 1 1.396 0.002 . . . 5 . . . 21 ALA HB . 53325 1 195 . 1 . 1 21 21 ALA HB2 H 1 1.396 0.002 . . . 5 . . . 21 ALA HB . 53325 1 196 . 1 . 1 21 21 ALA HB3 H 1 1.396 0.002 . . . 5 . . . 21 ALA HB . 53325 1 197 . 1 . 1 21 21 ALA CA C 13 52.56 0 . . . 1 . . . 21 ALA CA . 53325 1 198 . 1 . 1 21 21 ALA CB C 13 19.143 0 . . . 1 . . . 21 ALA CB . 53325 1 199 . 1 . 1 22 22 LEU H H 1 8.189 0.001 . . . 9 . . . 22 LEU H . 53325 1 200 . 1 . 1 22 22 LEU HA H 1 4.354 0.001 . . . 5 . . . 22 LEU HA . 53325 1 201 . 1 . 1 22 22 LEU HB2 H 1 1.675 0 . . . 1 . . . 22 LEU HB2 . 53325 1 202 . 1 . 1 22 22 LEU HB3 H 1 1.622 0 . . . 1 . . . 22 LEU HB3 . 53325 1 203 . 1 . 1 22 22 LEU HG H 1 1.626 0 . . . 1 . . . 22 LEU HG . 53325 1 204 . 1 . 1 22 22 LEU HD11 H 1 0.927 0.001 . . . 3 . . . 22 LEU HD1 . 53325 1 205 . 1 . 1 22 22 LEU HD12 H 1 0.927 0.001 . . . 3 . . . 22 LEU HD1 . 53325 1 206 . 1 . 1 22 22 LEU HD13 H 1 0.927 0.001 . . . 3 . . . 22 LEU HD1 . 53325 1 207 . 1 . 1 22 22 LEU HD21 H 1 0.869 0.001 . . . 3 . . . 22 LEU HD2 . 53325 1 208 . 1 . 1 22 22 LEU HD22 H 1 0.869 0.001 . . . 3 . . . 22 LEU HD2 . 53325 1 209 . 1 . 1 22 22 LEU HD23 H 1 0.869 0.001 . . . 3 . . . 22 LEU HD2 . 53325 1 210 . 1 . 1 22 22 LEU CA C 13 55.124 0 . . . 1 . . . 22 LEU CA . 53325 1 211 . 1 . 1 22 22 LEU CB C 13 42.458 0 . . . 2 . . . 22 LEU CB . 53325 1 212 . 1 . 1 22 22 LEU CG C 13 26.807 0 . . . 1 . . . 22 LEU CG . 53325 1 213 . 1 . 1 22 22 LEU CD1 C 13 24.906 0 . . . 1 . . . 22 LEU CD1 . 53325 1 214 . 1 . 1 22 22 LEU CD2 C 13 23.488 0 . . . 1 . . . 22 LEU CD2 . 53325 1 215 . 1 . 1 23 23 GLY HA2 H 1 3.971 0 . . . 1 . . . 23 GLY HA . 53325 1 216 . 1 . 1 23 23 GLY HA3 H 1 3.971 0 . . . 1 . . . 23 GLY HA . 53325 1 217 . 1 . 1 23 23 GLY CA C 13 45.383 0 . . . 1 . . . 23 GLY CA . 53325 1 stop_ save_