################################### # 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_Lunasin16-43_pH35 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Lunasin16-43_pH35 _Assigned_chem_shift_list.Entry_ID 26820 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH35 _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 '2D 1H-1H TOCSY' . . . 26820 1 3 '2D 1H-1H NOESY' . . . 26820 1 4 '3D 1H-15N NOESY' . . . 26820 1 5 '2D 1H-13C HSQC aliphatic' . . . 26820 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.882 0.020 . 1 . . . . 1 GLY HA2 . 26820 1 2 . 1 1 1 1 GLY HA3 H 1 3.882 0.020 . 1 . . . . 1 GLY HA3 . 26820 1 3 . 1 1 2 2 VAL H H 1 8.448 0.020 . 1 . . . . 2 VAL H . 26820 1 4 . 1 1 2 2 VAL HA H 1 4.162 0.020 . 1 . . . . 2 VAL HA . 26820 1 5 . 1 1 2 2 VAL HB H 1 2.067 0.020 . 1 . . . . 2 VAL HB . 26820 1 6 . 1 1 2 2 VAL HG11 H 1 0.932 0.020 . 2 . . . . 2 VAL QG1 . 26820 1 7 . 1 1 2 2 VAL HG12 H 1 0.932 0.020 . 2 . . . . 2 VAL QG1 . 26820 1 8 . 1 1 2 2 VAL HG13 H 1 0.932 0.020 . 2 . . . . 2 VAL QG1 . 26820 1 9 . 1 1 2 2 VAL HG21 H 1 0.911 0.020 . 2 . . . . 2 VAL QG2 . 26820 1 10 . 1 1 2 2 VAL HG22 H 1 0.911 0.020 . 2 . . . . 2 VAL QG2 . 26820 1 11 . 1 1 2 2 VAL HG23 H 1 0.911 0.020 . 2 . . . . 2 VAL QG2 . 26820 1 12 . 1 1 2 2 VAL CA C 13 62.298 0.3 . 1 . . . . 2 VAL CA . 26820 1 13 . 1 1 2 2 VAL CB C 13 33.018 0.3 . 1 . . . . 2 VAL CB . 26820 1 14 . 1 1 2 2 VAL CG1 C 13 21.141 0.3 . 1 . . . . 2 VAL CG1 . 26820 1 15 . 1 1 2 2 VAL CG2 C 13 20.302 0.3 . 1 . . . . 2 VAL CG2 . 26820 1 16 . 1 1 2 2 VAL N N 15 118.828 0.3 . 1 . . . . 2 VAL N . 26820 1 17 . 1 1 3 3 ASN H H 1 8.608 0.020 . 1 . . . . 3 ASN H . 26820 1 18 . 1 1 3 3 ASN HA H 1 4.740 0.020 . 1 . . . . 3 ASN HA . 26820 1 19 . 1 1 3 3 ASN HB2 H 1 2.825 0.020 . 2 . . . . 3 ASN HB2 . 26820 1 20 . 1 1 3 3 ASN HB3 H 1 2.719 0.020 . 2 . . . . 3 ASN HB3 . 26820 1 21 . 1 1 3 3 ASN HD21 H 1 7.533 0.020 . 1 . . . . 3 ASN HD21 . 26820 1 22 . 1 1 3 3 ASN HD22 H 1 6.860 0.020 . 1 . . . . 3 ASN HD22 . 26820 1 23 . 1 1 3 3 ASN CB C 13 39.031 0.3 . 1 . . . . 3 ASN CB . 26820 1 24 . 1 1 3 3 ASN N N 15 122.960 0.3 . 1 . . . . 3 ASN N . 26820 1 25 . 1 1 3 3 ASN ND2 N 15 112.416 0.3 . 1 . . . . 3 ASN ND2 . 26820 1 26 . 1 1 4 4 LEU H H 1 8.415 0.020 . 1 . . . . 4 LEU H . 26820 1 27 . 1 1 4 4 LEU HA H 1 4.420 0.020 . 1 . . . . 4 LEU HA . 26820 1 28 . 1 1 4 4 LEU HB2 H 1 1.625 0.020 . 2 . . . . 4 LEU HB2 . 26820 1 29 . 1 1 4 4 LEU HB3 H 1 1.570 0.020 . 2 . . . . 4 LEU HB3 . 26820 1 30 . 1 1 4 4 LEU HG H 1 1.586 0.020 . 1 . . . . 4 LEU HG . 26820 1 31 . 1 1 4 4 LEU HD11 H 1 0.901 0.020 . 2 . . . . 4 LEU QD1 . 26820 1 32 . 1 1 4 4 LEU HD12 H 1 0.901 0.020 . 2 . . . . 4 LEU QD1 . 26820 1 33 . 1 1 4 4 LEU HD13 H 1 0.901 0.020 . 2 . . . . 4 LEU QD1 . 26820 1 34 . 1 1 4 4 LEU HD21 H 1 0.841 0.020 . 2 . . . . 4 LEU QD2 . 26820 1 35 . 1 1 4 4 LEU HD22 H 1 0.841 0.020 . 2 . . . . 4 LEU QD2 . 26820 1 36 . 1 1 4 4 LEU HD23 H 1 0.841 0.020 . 2 . . . . 4 LEU QD2 . 26820 1 37 . 1 1 4 4 LEU CA C 13 55.046 0.3 . 1 . . . . 4 LEU CA . 26820 1 38 . 1 1 4 4 LEU CB C 13 42.740 0.3 . 1 . . . . 4 LEU CB . 26820 1 39 . 1 1 4 4 LEU CG C 13 26.965 0.3 . 1 . . . . 4 LEU CG . 26820 1 40 . 1 1 4 4 LEU CD1 C 13 25.323 0.3 . 1 . . . . 4 LEU CD1 . 26820 1 41 . 1 1 4 4 LEU CD2 C 13 23.441 0.3 . 1 . . . . 4 LEU CD2 . 26820 1 42 . 1 1 4 4 LEU N N 15 123.997 0.3 . 1 . . . . 4 LEU N . 26820 1 43 . 1 1 5 5 THR H H 1 8.194 0.020 . 1 . . . . 5 THR H . 26820 1 44 . 1 1 5 5 THR HA H 1 4.575 0.020 . 1 . . . . 5 THR HA . 26820 1 45 . 1 1 5 5 THR HB H 1 4.254 0.020 . 1 . . . . 5 THR HB . 26820 1 46 . 1 1 5 5 THR HG21 H 1 1.241 0.020 . 1 . . . . 5 THR QG2 . 26820 1 47 . 1 1 5 5 THR HG22 H 1 1.241 0.020 . 1 . . . . 5 THR QG2 . 26820 1 48 . 1 1 5 5 THR HG23 H 1 1.241 0.020 . 1 . . . . 5 THR QG2 . 26820 1 49 . 1 1 5 5 THR CA C 13 59.982 0.3 . 1 . . . . 5 THR CA . 26820 1 50 . 1 1 5 5 THR CB C 13 69.340 0.3 . 1 . . . . 5 THR CB . 26820 1 51 . 1 1 5 5 THR CG2 C 13 21.673 0.3 . 1 . . . . 5 THR CG2 . 26820 1 52 . 1 1 5 5 THR N N 15 116.992 0.3 . 1 . . . . 5 THR N . 26820 1 53 . 1 1 6 6 PRO HA H 1 4.372 0.020 . 1 . . . . 6 PRO HA . 26820 1 54 . 1 1 6 6 PRO HB2 H 1 2.311 0.020 . 2 . . . . 6 PRO HB2 . 26820 1 55 . 1 1 6 6 PRO HB3 H 1 1.932 0.020 . 2 . . . . 6 PRO HB3 . 26820 1 56 . 1 1 6 6 PRO HG2 H 1 2.074 0.020 . 2 . . . . 6 PRO HG2 . 26820 1 57 . 1 1 6 6 PRO HG3 H 1 1.993 0.020 . 2 . . . . 6 PRO HG3 . 26820 1 58 . 1 1 6 6 PRO HD2 H 1 3.835 0.020 . 2 . . . . 6 PRO HD2 . 26820 1 59 . 1 1 6 6 PRO HD3 H 1 3.728 0.020 . 2 . . . . 6 PRO HD3 . 26820 1 60 . 1 1 6 6 PRO CA C 13 64.249 0.3 . 1 . . . . 6 PRO CA . 26820 1 61 . 1 1 6 6 PRO CB C 13 32.136 0.3 . 1 . . . . 6 PRO CB . 26820 1 62 . 1 1 6 6 PRO CG C 13 27.735 0.3 . 1 . . . . 6 PRO CG . 26820 1 63 . 1 1 6 6 PRO CD C 13 50.969 0.3 . 1 . . . . 6 PRO CD . 26820 1 64 . 1 1 7 7 CYS H H 1 8.421 0.020 . 1 . . . . 7 CYS H . 26820 1 65 . 1 1 7 7 CYS HA H 1 4.422 0.020 . 1 . . . . 7 CYS HA . 26820 1 66 . 1 1 7 7 CYS HB2 H 1 2.928 0.020 . 1 . . . . 7 CYS HB2 . 26820 1 67 . 1 1 7 7 CYS HB3 H 1 2.928 0.020 . 1 . . . . 7 CYS HB3 . 26820 1 68 . 1 1 7 7 CYS CA C 13 59.415 0.3 . 1 . . . . 7 CYS CA . 26820 1 69 . 1 1 7 7 CYS CB C 13 27.684 0.3 . 1 . . . . 7 CYS CB . 26820 1 70 . 1 1 7 7 CYS N N 15 118.836 0.3 . 1 . . . . 7 CYS N . 26820 1 71 . 1 1 8 8 GLU H H 1 8.306 0.020 . 1 . . . . 8 GLU H . 26820 1 72 . 1 1 8 8 GLU HA H 1 4.290 0.020 . 1 . . . . 8 GLU HA . 26820 1 73 . 1 1 8 8 GLU HB2 H 1 2.057 0.020 . 2 . . . . 8 GLU HB2 . 26820 1 74 . 1 1 8 8 GLU HB3 H 1 2.012 0.020 . 2 . . . . 8 GLU HB3 . 26820 1 75 . 1 1 8 8 GLU HG2 H 1 2.528 0.020 . 1 . . . . 8 GLU HG2 . 26820 1 76 . 1 1 8 8 GLU HG3 H 1 2.528 0.020 . 1 . . . . 8 GLU HG3 . 26820 1 77 . 1 1 8 8 GLU CA C 13 56.508 0.3 . 1 . . . . 8 GLU CA . 26820 1 78 . 1 1 8 8 GLU CB C 13 28.887 0.3 . 1 . . . . 8 GLU CB . 26820 1 79 . 1 1 8 8 GLU CG C 13 33.150 0.3 . 1 . . . . 8 GLU CG . 26820 1 80 . 1 1 8 8 GLU N N 15 122.971 0.3 . 1 . . . . 8 GLU N . 26820 1 81 . 1 1 9 9 LYS H H 1 8.295 0.020 . 1 . . . . 9 LYS H . 26820 1 82 . 1 1 9 9 LYS HA H 1 4.199 0.020 . 1 . . . . 9 LYS HA . 26820 1 83 . 1 1 9 9 LYS HB2 H 1 1.743 0.020 . 1 . . . . 9 LYS HB2 . 26820 1 84 . 1 1 9 9 LYS HB3 H 1 1.743 0.020 . 1 . . . . 9 LYS HB3 . 26820 1 85 . 1 1 9 9 LYS HG2 H 1 1.416 0.020 . 2 . . . . 9 LYS HG2 . 26820 1 86 . 1 1 9 9 LYS HG3 H 1 1.345 0.020 . 2 . . . . 9 LYS HG3 . 26820 1 87 . 1 1 9 9 LYS HD2 H 1 1.697 0.020 . 1 . . . . 9 LYS HD2 . 26820 1 88 . 1 1 9 9 LYS HD3 H 1 1.697 0.020 . 1 . . . . 9 LYS HD3 . 26820 1 89 . 1 1 9 9 LYS HE2 H 1 3.004 0.020 . 1 . . . . 9 LYS HE2 . 26820 1 90 . 1 1 9 9 LYS HE3 H 1 3.004 0.020 . 1 . . . . 9 LYS HE3 . 26820 1 91 . 1 1 9 9 LYS CA C 13 57.334 0.3 . 1 . . . . 9 LYS CA . 26820 1 92 . 1 1 9 9 LYS CB C 13 33.037 0.3 . 1 . . . . 9 LYS CB . 26820 1 93 . 1 1 9 9 LYS CG C 13 25.197 0.3 . 1 . . . . 9 LYS CG . 26820 1 94 . 1 1 9 9 LYS CD C 13 29.258 0.3 . 1 . . . . 9 LYS CD . 26820 1 95 . 1 1 9 9 LYS CE C 13 42.209 0.3 . 1 . . . . 9 LYS CE . 26820 1 96 . 1 1 9 9 LYS N N 15 121.986 0.3 . 1 . . . . 9 LYS N . 26820 1 97 . 1 1 10 10 HIS H H 1 8.467 0.020 . 1 . . . . 10 HIS H . 26820 1 98 . 1 1 10 10 HIS HA H 1 4.676 0.020 . 1 . . . . 10 HIS HA . 26820 1 99 . 1 1 10 10 HIS HB2 H 1 3.268 0.020 . 2 . . . . 10 HIS HB2 . 26820 1 100 . 1 1 10 10 HIS HB3 H 1 3.184 0.020 . 2 . . . . 10 HIS HB3 . 26820 1 101 . 1 1 10 10 HIS HD2 H 1 7.281 0.020 . 1 . . . . 10 HIS HD2 . 26820 1 102 . 1 1 10 10 HIS HE1 H 1 8.624 0.020 . 1 . . . . 10 HIS HE1 . 26820 1 103 . 1 1 10 10 HIS CB C 13 28.778 0.3 . 1 . . . . 10 HIS CB . 26820 1 104 . 1 1 10 10 HIS N N 15 119.422 0.3 . 1 . . . . 10 HIS N . 26820 1 105 . 1 1 11 11 ILE H H 1 8.162 0.020 . 1 . . . . 11 ILE H . 26820 1 106 . 1 1 11 11 ILE HA H 1 4.080 0.020 . 1 . . . . 11 ILE HA . 26820 1 107 . 1 1 11 11 ILE HB H 1 1.846 0.020 . 1 . . . . 11 ILE HB . 26820 1 108 . 1 1 11 11 ILE HG12 H 1 1.470 0.020 . 2 . . . . 11 ILE HG12 . 26820 1 109 . 1 1 11 11 ILE HG13 H 1 1.158 0.020 . 2 . . . . 11 ILE HG13 . 26820 1 110 . 1 1 11 11 ILE HG21 H 1 0.889 0.020 . 1 . . . . 11 ILE QG2 . 26820 1 111 . 1 1 11 11 ILE HG22 H 1 0.889 0.020 . 1 . . . . 11 ILE QG2 . 26820 1 112 . 1 1 11 11 ILE HG23 H 1 0.889 0.020 . 1 . . . . 11 ILE QG2 . 26820 1 113 . 1 1 11 11 ILE HD11 H 1 0.837 0.020 . 1 . . . . 11 ILE QD1 . 26820 1 114 . 1 1 11 11 ILE HD12 H 1 0.837 0.020 . 1 . . . . 11 ILE QD1 . 26820 1 115 . 1 1 11 11 ILE HD13 H 1 0.837 0.020 . 1 . . . . 11 ILE QD1 . 26820 1 116 . 1 1 11 11 ILE CA C 13 62.090 0.3 . 1 . . . . 11 ILE CA . 26820 1 117 . 1 1 11 11 ILE CB C 13 38.656 0.3 . 1 . . . . 11 ILE CB . 26820 1 118 . 1 1 11 11 ILE CG1 C 13 27.713 0.3 . 1 . . . . 11 ILE CG1 . 26820 1 119 . 1 1 11 11 ILE CG2 C 13 17.607 0.3 . 1 . . . . 11 ILE CG2 . 26820 1 120 . 1 1 11 11 ILE CD1 C 13 13.040 0.3 . 1 . . . . 11 ILE CD1 . 26820 1 121 . 1 1 11 11 ILE N N 15 122.378 0.3 . 1 . . . . 11 ILE N . 26820 1 122 . 1 1 12 12 MET H H 1 8.409 0.020 . 1 . . . . 12 MET H . 26820 1 123 . 1 1 12 12 MET HA H 1 4.444 0.020 . 1 . . . . 12 MET HA . 26820 1 124 . 1 1 12 12 MET HB2 H 1 2.074 0.020 . 2 . . . . 12 MET HB2 . 26820 1 125 . 1 1 12 12 MET HB3 H 1 2.016 0.020 . 2 . . . . 12 MET HB3 . 26820 1 126 . 1 1 12 12 MET HG2 H 1 2.601 0.020 . 2 . . . . 12 MET HG2 . 26820 1 127 . 1 1 12 12 MET HG3 H 1 2.529 0.020 . 2 . . . . 12 MET HG3 . 26820 1 128 . 1 1 12 12 MET HE1 H 1 2.093 0.020 . 1 . . . . 12 MET QE . 26820 1 129 . 1 1 12 12 MET HE2 H 1 2.093 0.020 . 1 . . . . 12 MET QE . 26820 1 130 . 1 1 12 12 MET HE3 H 1 2.093 0.020 . 1 . . . . 12 MET QE . 26820 1 131 . 1 1 12 12 MET CA C 13 56.098 0.3 . 1 . . . . 12 MET CA . 26820 1 132 . 1 1 12 12 MET CB C 13 32.618 0.3 . 1 . . . . 12 MET CB . 26820 1 133 . 1 1 12 12 MET CG C 13 32.181 0.3 . 1 . . . . 12 MET CG . 26820 1 134 . 1 1 12 12 MET CE C 13 17.045 0.3 . 1 . . . . 12 MET CE . 26820 1 135 . 1 1 12 12 MET N N 15 123.949 0.3 . 1 . . . . 12 MET N . 26820 1 136 . 1 1 13 13 GLU H H 1 8.270 0.020 . 1 . . . . 13 GLU H . 26820 1 137 . 1 1 13 13 GLU HA H 1 4.312 0.020 . 1 . . . . 13 GLU HA . 26820 1 138 . 1 1 13 13 GLU HB2 H 1 2.064 0.020 . 2 . . . . 13 GLU HB2 . 26820 1 139 . 1 1 13 13 GLU HB3 H 1 1.987 0.020 . 2 . . . . 13 GLU HB3 . 26820 1 140 . 1 1 13 13 GLU HG2 H 1 2.430 0.020 . 1 . . . . 13 GLU HG2 . 26820 1 141 . 1 1 13 13 GLU HG3 H 1 2.430 0.020 . 1 . . . . 13 GLU HG3 . 26820 1 142 . 1 1 13 13 GLU CA C 13 56.365 0.3 . 1 . . . . 13 GLU CA . 26820 1 143 . 1 1 13 13 GLU CB C 13 29.474 0.3 . 1 . . . . 13 GLU CB . 26820 1 144 . 1 1 13 13 GLU CG C 13 33.094 0.3 . 1 . . . . 13 GLU CG . 26820 1 145 . 1 1 13 13 GLU N N 15 121.847 0.3 . 1 . . . . 13 GLU N . 26820 1 146 . 1 1 14 14 LYS H H 1 8.282 0.020 . 1 . . . . 14 LYS H . 26820 1 147 . 1 1 14 14 LYS HA H 1 4.289 0.020 . 1 . . . . 14 LYS HA . 26820 1 148 . 1 1 14 14 LYS HB2 H 1 1.807 0.020 . 2 . . . . 14 LYS HB2 . 26820 1 149 . 1 1 14 14 LYS HB3 H 1 1.757 0.020 . 2 . . . . 14 LYS HB3 . 26820 1 150 . 1 1 14 14 LYS HG2 H 1 1.494 0.020 . 2 . . . . 14 LYS HG2 . 26820 1 151 . 1 1 14 14 LYS HG3 H 1 1.428 0.020 . 2 . . . . 14 LYS HG3 . 26820 1 152 . 1 1 14 14 LYS HD2 H 1 1.673 0.020 . 1 . . . . 14 LYS HD2 . 26820 1 153 . 1 1 14 14 LYS HD3 H 1 1.673 0.020 . 1 . . . . 14 LYS HD3 . 26820 1 154 . 1 1 14 14 LYS HE2 H 1 3.035 0.020 . 1 . . . . 14 LYS HE2 . 26820 1 155 . 1 1 14 14 LYS HE3 H 1 3.035 0.020 . 1 . . . . 14 LYS HE3 . 26820 1 156 . 1 1 14 14 LYS CA C 13 56.809 0.3 . 1 . . . . 14 LYS CA . 26820 1 157 . 1 1 14 14 LYS CB C 13 32.878 0.3 . 1 . . . . 14 LYS CB . 26820 1 158 . 1 1 14 14 LYS CG C 13 24.948 0.3 . 1 . . . . 14 LYS CG . 26820 1 159 . 1 1 14 14 LYS CD C 13 29.214 0.3 . 1 . . . . 14 LYS CD . 26820 1 160 . 1 1 14 14 LYS CE C 13 42.294 0.3 . 1 . . . . 14 LYS CE . 26820 1 161 . 1 1 14 14 LYS N N 15 122.668 0.3 . 1 . . . . 14 LYS N . 26820 1 162 . 1 1 15 15 ILE H H 1 8.159 0.020 . 1 . . . . 15 ILE H . 26820 1 163 . 1 1 15 15 ILE HA H 1 4.130 0.020 . 1 . . . . 15 ILE HA . 26820 1 164 . 1 1 15 15 ILE HB H 1 1.841 0.020 . 1 . . . . 15 ILE HB . 26820 1 165 . 1 1 15 15 ILE HG12 H 1 1.465 0.020 . 2 . . . . 15 ILE HG12 . 26820 1 166 . 1 1 15 15 ILE HG13 H 1 1.173 0.020 . 2 . . . . 15 ILE HG13 . 26820 1 167 . 1 1 15 15 ILE HG21 H 1 0.885 0.020 . 1 . . . . 15 ILE QG2 . 26820 1 168 . 1 1 15 15 ILE HG22 H 1 0.885 0.020 . 1 . . . . 15 ILE QG2 . 26820 1 169 . 1 1 15 15 ILE HG23 H 1 0.885 0.020 . 1 . . . . 15 ILE QG2 . 26820 1 170 . 1 1 15 15 ILE HD11 H 1 0.842 0.020 . 1 . . . . 15 ILE QD1 . 26820 1 171 . 1 1 15 15 ILE HD12 H 1 0.842 0.020 . 1 . . . . 15 ILE QD1 . 26820 1 172 . 1 1 15 15 ILE HD13 H 1 0.842 0.020 . 1 . . . . 15 ILE QD1 . 26820 1 173 . 1 1 15 15 ILE CA C 13 61.575 0.3 . 1 . . . . 15 ILE CA . 26820 1 174 . 1 1 15 15 ILE CB C 13 38.694 0.3 . 1 . . . . 15 ILE CB . 26820 1 175 . 1 1 15 15 ILE CG1 C 13 27.580 0.3 . 1 . . . . 15 ILE CG1 . 26820 1 176 . 1 1 15 15 ILE CG2 C 13 17.607 0.3 . 1 . . . . 15 ILE CG2 . 26820 1 177 . 1 1 15 15 ILE CD1 C 13 13.058 0.3 . 1 . . . . 15 ILE CD1 . 26820 1 178 . 1 1 15 15 ILE N N 15 122.428 0.3 . 1 . . . . 15 ILE N . 26820 1 179 . 1 1 16 16 GLN H H 1 8.473 0.020 . 1 . . . . 16 GLN H . 26820 1 180 . 1 1 16 16 GLN HA H 1 4.327 0.020 . 1 . . . . 16 GLN HA . 26820 1 181 . 1 1 16 16 GLN HB2 H 1 2.088 0.020 . 2 . . . . 16 GLN HB2 . 26820 1 182 . 1 1 16 16 GLN HB3 H 1 2.004 0.020 . 2 . . . . 16 GLN HB3 . 26820 1 183 . 1 1 16 16 GLN HG2 H 1 2.382 0.020 . 1 . . . . 16 GLN HG2 . 26820 1 184 . 1 1 16 16 GLN HG3 H 1 2.382 0.020 . 1 . . . . 16 GLN HG3 . 26820 1 185 . 1 1 16 16 GLN HE21 H 1 7.586 0.020 . 1 . . . . 16 GLN HE21 . 26820 1 186 . 1 1 16 16 GLN HE22 H 1 6.911 0.020 . 1 . . . . 16 GLN HE22 . 26820 1 187 . 1 1 16 16 GLN CA C 13 56.313 0.3 . 1 . . . . 16 GLN CA . 26820 1 188 . 1 1 16 16 GLN CB C 13 28.934 0.3 . 1 . . . . 16 GLN CB . 26820 1 189 . 1 1 16 16 GLN CG C 13 33.950 0.3 . 1 . . . . 16 GLN CG . 26820 1 190 . 1 1 16 16 GLN N N 15 124.653 0.3 . 1 . . . . 16 GLN N . 26820 1 191 . 1 1 16 16 GLN NE2 N 15 113.059 0.3 . 1 . . . . 16 GLN NE2 . 26820 1 192 . 1 1 17 17 GLY H H 1 8.433 0.020 . 1 . . . . 17 GLY H . 26820 1 193 . 1 1 17 17 GLY HA2 H 1 3.973 0.020 . 1 . . . . 17 GLY HA2 . 26820 1 194 . 1 1 17 17 GLY HA3 H 1 3.973 0.020 . 1 . . . . 17 GLY HA3 . 26820 1 195 . 1 1 17 17 GLY CA C 13 45.585 0.3 . 1 . . . . 17 GLY CA . 26820 1 196 . 1 1 17 17 GLY N N 15 110.654 0.3 . 1 . . . . 17 GLY N . 26820 1 197 . 1 1 18 18 ARG H H 1 8.249 0.020 . 1 . . . . 18 ARG H . 26820 1 198 . 1 1 18 18 ARG HA H 1 4.375 0.020 . 1 . . . . 18 ARG HA . 26820 1 199 . 1 1 18 18 ARG HB2 H 1 1.903 0.020 . 2 . . . . 18 ARG HB2 . 26820 1 200 . 1 1 18 18 ARG HB3 H 1 1.761 0.020 . 2 . . . . 18 ARG HB3 . 26820 1 201 . 1 1 18 18 ARG HG2 H 1 1.639 0.020 . 1 . . . . 18 ARG HG2 . 26820 1 202 . 1 1 18 18 ARG HG3 H 1 1.639 0.020 . 1 . . . . 18 ARG HG3 . 26820 1 203 . 1 1 18 18 ARG HD2 H 1 3.202 0.020 . 1 . . . . 18 ARG HD2 . 26820 1 204 . 1 1 18 18 ARG HD3 H 1 3.202 0.020 . 1 . . . . 18 ARG HD3 . 26820 1 205 . 1 1 18 18 ARG HE H 1 7.225 0.020 . 1 . . . . 18 ARG HE . 26820 1 206 . 1 1 18 18 ARG CA C 13 56.363 0.3 . 1 . . . . 18 ARG CA . 26820 1 207 . 1 1 18 18 ARG CB C 13 30.851 0.3 . 1 . . . . 18 ARG CB . 26820 1 208 . 1 1 18 18 ARG CG C 13 27.228 0.3 . 1 . . . . 18 ARG CG . 26820 1 209 . 1 1 18 18 ARG CD C 13 43.519 0.3 . 1 . . . . 18 ARG CD . 26820 1 210 . 1 1 18 18 ARG N N 15 120.550 0.3 . 1 . . . . 18 ARG N . 26820 1 211 . 1 1 18 18 ARG NE N 15 84.822 0.3 . 1 . . . . 18 ARG NE . 26820 1 212 . 1 1 19 19 GLY H H 1 8.504 0.020 . 1 . . . . 19 GLY H . 26820 1 213 . 1 1 19 19 GLY HA2 H 1 3.957 0.020 . 1 . . . . 19 GLY HA2 . 26820 1 214 . 1 1 19 19 GLY HA3 H 1 3.957 0.020 . 1 . . . . 19 GLY HA3 . 26820 1 215 . 1 1 19 19 GLY CA C 13 45.551 0.3 . 1 . . . . 19 GLY CA . 26820 1 216 . 1 1 19 19 GLY N N 15 110.141 0.3 . 1 . . . . 19 GLY N . 26820 1 217 . 1 1 20 20 ASP H H 1 8.332 0.020 . 1 . . . . 20 ASP H . 26820 1 218 . 1 1 20 20 ASP HA H 1 4.678 0.020 . 1 . . . . 20 ASP HA . 26820 1 219 . 1 1 20 20 ASP HB2 H 1 2.889 0.020 . 2 . . . . 20 ASP HB2 . 26820 1 220 . 1 1 20 20 ASP HB3 H 1 2.783 0.020 . 2 . . . . 20 ASP HB3 . 26820 1 221 . 1 1 20 20 ASP CA C 13 53.070 0.3 . 1 . . . . 20 ASP CA . 26820 1 222 . 1 1 20 20 ASP CB C 13 38.345 0.3 . 1 . . . . 20 ASP CB . 26820 1 223 . 1 1 20 20 ASP N N 15 119.318 0.3 . 1 . . . . 20 ASP N . 26820 1 224 . 1 1 21 21 ASP H H 1 8.437 0.020 . 1 . . . . 21 ASP H . 26820 1 225 . 1 1 21 21 ASP HA H 1 4.673 0.020 . 1 . . . . 21 ASP HA . 26820 1 226 . 1 1 21 21 ASP HB2 H 1 2.887 0.020 . 2 . . . . 21 ASP HB2 . 26820 1 227 . 1 1 21 21 ASP HB3 H 1 2.781 0.020 . 2 . . . . 21 ASP HB3 . 26820 1 228 . 1 1 21 21 ASP CA C 13 53.419 0.3 . 1 . . . . 21 ASP CA . 26820 1 229 . 1 1 21 21 ASP CB C 13 38.347 0.3 . 1 . . . . 21 ASP CB . 26820 1 230 . 1 1 21 21 ASP N N 15 119.535 0.3 . 1 . . . . 21 ASP N . 26820 1 231 . 1 1 22 22 ASP H H 1 8.314 0.020 . 1 . . . . 22 ASP H . 26820 1 232 . 1 1 22 22 ASP HA H 1 4.671 0.020 . 1 . . . . 22 ASP HA . 26820 1 233 . 1 1 22 22 ASP HB2 H 1 2.888 0.020 . 2 . . . . 22 ASP HB2 . 26820 1 234 . 1 1 22 22 ASP HB3 H 1 2.797 0.020 . 2 . . . . 22 ASP HB3 . 26820 1 235 . 1 1 22 22 ASP CA C 13 53.421 0.3 . 1 . . . . 22 ASP CA . 26820 1 236 . 1 1 22 22 ASP CB C 13 38.345 0.3 . 1 . . . . 22 ASP CB . 26820 1 237 . 1 1 22 22 ASP N N 15 119.221 0.3 . 1 . . . . 22 ASP N . 26820 1 238 . 1 1 23 23 ASP H H 1 8.314 0.020 . 1 . . . . 23 ASP H . 26820 1 239 . 1 1 23 23 ASP HA H 1 4.671 0.020 . 1 . . . . 23 ASP HA . 26820 1 240 . 1 1 23 23 ASP HB2 H 1 2.888 0.020 . 2 . . . . 23 ASP HB2 . 26820 1 241 . 1 1 23 23 ASP HB3 H 1 2.797 0.020 . 2 . . . . 23 ASP HB3 . 26820 1 242 . 1 1 23 23 ASP CA C 13 53.421 0.3 . 1 . . . . 23 ASP CA . 26820 1 243 . 1 1 23 23 ASP CB C 13 38.345 0.3 . 1 . . . . 23 ASP CB . 26820 1 244 . 1 1 23 23 ASP N N 15 119.221 0.3 . 1 . . . . 23 ASP N . 26820 1 245 . 1 1 24 24 ASP H H 1 8.314 0.020 . 1 . . . . 24 ASP H . 26820 1 246 . 1 1 24 24 ASP HA H 1 4.671 0.020 . 1 . . . . 24 ASP HA . 26820 1 247 . 1 1 24 24 ASP HB2 H 1 2.888 0.020 . 2 . . . . 24 ASP HB2 . 26820 1 248 . 1 1 24 24 ASP HB3 H 1 2.797 0.020 . 2 . . . . 24 ASP HB3 . 26820 1 249 . 1 1 24 24 ASP CA C 13 53.421 0.3 . 1 . . . . 24 ASP CA . 26820 1 250 . 1 1 24 24 ASP CB C 13 38.345 0.3 . 1 . . . . 24 ASP CB . 26820 1 251 . 1 1 24 24 ASP N N 15 119.221 0.3 . 1 . . . . 24 ASP N . 26820 1 252 . 1 1 25 25 ASP H H 1 8.314 0.020 . 1 . . . . 25 ASP H . 26820 1 253 . 1 1 25 25 ASP HA H 1 4.671 0.020 . 1 . . . . 25 ASP HA . 26820 1 254 . 1 1 25 25 ASP HB2 H 1 2.888 0.020 . 2 . . . . 25 ASP HB2 . 26820 1 255 . 1 1 25 25 ASP HB3 H 1 2.797 0.020 . 2 . . . . 25 ASP HB3 . 26820 1 256 . 1 1 25 25 ASP CA C 13 53.421 0.3 . 1 . . . . 25 ASP CA . 26820 1 257 . 1 1 25 25 ASP CB C 13 38.345 0.3 . 1 . . . . 25 ASP CB . 26820 1 258 . 1 1 25 25 ASP N N 15 119.221 0.3 . 1 . . . . 25 ASP N . 26820 1 259 . 1 1 26 26 ASP H H 1 8.314 0.020 . 1 . . . . 26 ASP H . 26820 1 260 . 1 1 26 26 ASP HA H 1 4.671 0.020 . 1 . . . . 26 ASP HA . 26820 1 261 . 1 1 26 26 ASP HB2 H 1 2.888 0.020 . 2 . . . . 26 ASP HB2 . 26820 1 262 . 1 1 26 26 ASP HB3 H 1 2.797 0.020 . 2 . . . . 26 ASP HB3 . 26820 1 263 . 1 1 26 26 ASP CA C 13 53.421 0.3 . 1 . . . . 26 ASP CA . 26820 1 264 . 1 1 26 26 ASP CB C 13 38.345 0.3 . 1 . . . . 26 ASP CB . 26820 1 265 . 1 1 26 26 ASP N N 15 119.221 0.3 . 1 . . . . 26 ASP N . 26820 1 266 . 1 1 27 27 ASP H H 1 8.293 0.020 . 1 . . . . 27 ASP H . 26820 1 267 . 1 1 27 27 ASP HA H 1 4.737 0.020 . 1 . . . . 27 ASP HA . 26820 1 268 . 1 1 27 27 ASP HB2 H 1 2.898 0.020 . 2 . . . . 27 ASP HB2 . 26820 1 269 . 1 1 27 27 ASP HB3 H 1 2.794 0.020 . 2 . . . . 27 ASP HB3 . 26820 1 270 . 1 1 27 27 ASP CA C 13 53.422 0.3 . 1 . . . . 27 ASP CA . 26820 1 271 . 1 1 27 27 ASP CB C 13 38.347 0.3 . 1 . . . . 27 ASP CB . 26820 1 272 . 1 1 27 27 ASP N N 15 119.307 0.3 . 1 . . . . 27 ASP N . 26820 1 273 . 1 1 28 28 ASP H H 1 8.011 0.020 . 1 . . . . 28 ASP H . 26820 1 274 . 1 1 28 28 ASP HA H 1 4.573 0.020 . 1 . . . . 28 ASP HA . 26820 1 275 . 1 1 28 28 ASP HB2 H 1 2.835 0.020 . 1 . . . . 28 ASP HB2 . 26820 1 276 . 1 1 28 28 ASP HB3 H 1 2.835 0.020 . 1 . . . . 28 ASP HB3 . 26820 1 277 . 1 1 28 28 ASP CB C 13 39.131 0.3 . 1 . . . . 28 ASP CB . 26820 1 278 . 1 1 28 28 ASP N N 15 122.591 0.3 . 1 . . . . 28 ASP N . 26820 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_Lunasin16-43_pH65 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Lunasin16-43_pH65 _Assigned_chem_shift_list.Entry_ID 26820 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $pH65 _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 6 '2D 1H-15N HSQC' . . . 26820 2 10 '2D 1H-13C HSQC aliphatic' . . . 26820 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 2 2 VAL H H 1 8.460 0.020 . 1 . . . . 2 VAL H . 26820 2 2 . 1 1 2 2 VAL HA H 1 4.142 0.020 . 1 . . . . 2 VAL HA . 26820 2 3 . 1 1 2 2 VAL HB H 1 2.047 0.020 . 1 . . . . 2 VAL HB . 26820 2 4 . 1 1 2 2 VAL HG11 H 1 0.905 0.020 . 1 . . . . 2 VAL QG1 . 26820 2 5 . 1 1 2 2 VAL HG12 H 1 0.905 0.020 . 1 . . . . 2 VAL QG1 . 26820 2 6 . 1 1 2 2 VAL HG13 H 1 0.905 0.020 . 1 . . . . 2 VAL QG1 . 26820 2 7 . 1 1 2 2 VAL HG21 H 1 0.905 0.020 . 1 . . . . 2 VAL QG2 . 26820 2 8 . 1 1 2 2 VAL HG22 H 1 0.905 0.020 . 1 . . . . 2 VAL QG2 . 26820 2 9 . 1 1 2 2 VAL HG23 H 1 0.905 0.020 . 1 . . . . 2 VAL QG2 . 26820 2 10 . 1 1 2 2 VAL CA C 13 62.276 0.3 . 1 . . . . 2 VAL CA . 26820 2 11 . 1 1 2 2 VAL CB C 13 32.962 0.3 . 1 . . . . 2 VAL CB . 26820 2 12 . 1 1 2 2 VAL CG1 C 13 21.054 0.3 . 1 . . . . 2 VAL CG1 . 26820 2 13 . 1 1 2 2 VAL CG2 C 13 20.179 0.3 . 1 . . . . 2 VAL CG2 . 26820 2 14 . 1 1 2 2 VAL N N 15 118.837 0.3 . 1 . . . . 2 VAL N . 26820 2 15 . 1 1 3 3 ASN H H 1 8.614 0.020 . 1 . . . . 3 ASN H . 26820 2 16 . 1 1 3 3 ASN HA H 1 4.720 0.020 . 1 . . . . 3 ASN HA . 26820 2 17 . 1 1 3 3 ASN HB2 H 1 2.810 0.020 . 2 . . . . 3 ASN HB2 . 26820 2 18 . 1 1 3 3 ASN HB3 H 1 2.700 0.020 . 2 . . . . 3 ASN HB3 . 26820 2 19 . 1 1 3 3 ASN HD21 H 1 7.595 0.020 . 1 . . . . 3 ASN HD21 . 26820 2 20 . 1 1 3 3 ASN HD22 H 1 6.906 0.020 . 1 . . . . 3 ASN HD22 . 26820 2 21 . 1 1 3 3 ASN CA C 13 53.084 0.3 . 1 . . . . 3 ASN CA . 26820 2 22 . 1 1 3 3 ASN CB C 13 38.921 0.3 . 1 . . . . 3 ASN CB . 26820 2 23 . 1 1 3 3 ASN N N 15 122.813 0.3 . 1 . . . . 3 ASN N . 26820 2 24 . 1 1 3 3 ASN ND2 N 15 113.086 0.3 . 1 . . . . 3 ASN ND2 . 26820 2 25 . 1 1 4 4 LEU H H 1 8.410 0.020 . 1 . . . . 4 LEU H . 26820 2 26 . 1 1 4 4 LEU HA H 1 4.389 0.020 . 1 . . . . 4 LEU HA . 26820 2 27 . 1 1 4 4 LEU HB2 H 1 1.621 0.020 . 2 . . . . 4 LEU HB2 . 26820 2 28 . 1 1 4 4 LEU HB3 H 1 1.600 0.020 . 2 . . . . 4 LEU HB3 . 26820 2 29 . 1 1 4 4 LEU HG H 1 1.576 0.020 . 1 . . . . 4 LEU HG . 26820 2 30 . 1 1 4 4 LEU HD11 H 1 0.890 0.020 . 2 . . . . 4 LEU QD1 . 26820 2 31 . 1 1 4 4 LEU HD12 H 1 0.890 0.020 . 2 . . . . 4 LEU QD1 . 26820 2 32 . 1 1 4 4 LEU HD13 H 1 0.890 0.020 . 2 . . . . 4 LEU QD1 . 26820 2 33 . 1 1 4 4 LEU HD21 H 1 0.827 0.020 . 2 . . . . 4 LEU QD2 . 26820 2 34 . 1 1 4 4 LEU HD22 H 1 0.827 0.020 . 2 . . . . 4 LEU QD2 . 26820 2 35 . 1 1 4 4 LEU HD23 H 1 0.827 0.020 . 2 . . . . 4 LEU QD2 . 26820 2 36 . 1 1 4 4 LEU CA C 13 55.129 0.3 . 1 . . . . 4 LEU CA . 26820 2 37 . 1 1 4 4 LEU CB C 13 42.586 0.3 . 1 . . . . 4 LEU CB . 26820 2 38 . 1 1 4 4 LEU CG C 13 26.948 0.3 . 1 . . . . 4 LEU CG . 26820 2 39 . 1 1 4 4 LEU CD1 C 13 25.097 0.3 . 1 . . . . 4 LEU CD1 . 26820 2 40 . 1 1 4 4 LEU CD2 C 13 23.268 0.3 . 1 . . . . 4 LEU CD2 . 26820 2 41 . 1 1 4 4 LEU N N 15 123.493 0.3 . 1 . . . . 4 LEU N . 26820 2 42 . 1 1 5 5 THR H H 1 8.269 0.020 . 1 . . . . 5 THR H . 26820 2 43 . 1 1 5 5 THR HA H 1 4.570 0.020 . 1 . . . . 5 THR HA . 26820 2 44 . 1 1 5 5 THR HB H 1 4.204 0.020 . 1 . . . . 5 THR HB . 26820 2 45 . 1 1 5 5 THR HG21 H 1 1.224 0.020 . 1 . . . . 5 THR QG2 . 26820 2 46 . 1 1 5 5 THR HG22 H 1 1.224 0.020 . 1 . . . . 5 THR QG2 . 26820 2 47 . 1 1 5 5 THR HG23 H 1 1.224 0.020 . 1 . . . . 5 THR QG2 . 26820 2 48 . 1 1 5 5 THR CA C 13 59.926 0.3 . 1 . . . . 5 THR CA . 26820 2 49 . 1 1 5 5 THR CB C 13 69.556 0.3 . 1 . . . . 5 THR CB . 26820 2 50 . 1 1 5 5 THR CG2 C 13 21.507 0.3 . 1 . . . . 5 THR CG2 . 26820 2 51 . 1 1 5 5 THR N N 15 117.158 0.3 . 1 . . . . 5 THR N . 26820 2 52 . 1 1 6 6 PRO HA H 1 4.376 0.020 . 1 . . . . 6 PRO HA . 26820 2 53 . 1 1 6 6 PRO HB2 H 1 2.291 0.020 . 2 . . . . 6 PRO HB2 . 26820 2 54 . 1 1 6 6 PRO HB3 H 1 1.921 0.020 . 2 . . . . 6 PRO HB3 . 26820 2 55 . 1 1 6 6 PRO HG2 H 1 2.052 0.020 . 2 . . . . 6 PRO HG2 . 26820 2 56 . 1 1 6 6 PRO HG3 H 1 1.973 0.020 . 2 . . . . 6 PRO HG3 . 26820 2 57 . 1 1 6 6 PRO HD2 H 1 3.821 0.020 . 2 . . . . 6 PRO HD2 . 26820 2 58 . 1 1 6 6 PRO HD3 H 1 3.700 0.020 . 2 . . . . 6 PRO HD3 . 26820 2 59 . 1 1 6 6 PRO CA C 13 63.727 0.3 . 1 . . . . 6 PRO CA . 26820 2 60 . 1 1 6 6 PRO CB C 13 32.126 0.3 . 1 . . . . 6 PRO CB . 26820 2 61 . 1 1 6 6 PRO CG C 13 27.545 0.3 . 1 . . . . 6 PRO CG . 26820 2 62 . 1 1 6 6 PRO CD C 13 51.009 0.3 . 1 . . . . 6 PRO CD . 26820 2 63 . 1 1 7 7 CYS H H 1 8.420 0.020 . 1 . . . . 7 CYS H . 26820 2 64 . 1 1 7 7 CYS HA H 1 4.428 0.020 . 1 . . . . 7 CYS HA . 26820 2 65 . 1 1 7 7 CYS HB2 H 1 2.910 0.020 . 1 . . . . 7 CYS HB2 . 26820 2 66 . 1 1 7 7 CYS HB3 H 1 2.910 0.020 . 1 . . . . 7 CYS HB3 . 26820 2 67 . 1 1 7 7 CYS CA C 13 58.848 0.3 . 1 . . . . 7 CYS CA . 26820 2 68 . 1 1 7 7 CYS CB C 13 27.967 0.3 . 1 . . . . 7 CYS CB . 26820 2 69 . 1 1 7 7 CYS N N 15 119.247 0.3 . 1 . . . . 7 CYS N . 26820 2 70 . 1 1 8 8 GLU H H 1 8.410 0.020 . 1 . . . . 8 GLU H . 26820 2 71 . 1 1 8 8 GLU HA H 1 4.214 0.020 . 1 . . . . 8 GLU HA . 26820 2 72 . 1 1 8 8 GLU HB2 H 1 1.994 0.020 . 2 . . . . 8 GLU HB2 . 26820 2 73 . 1 1 8 8 GLU HB3 H 1 1.944 0.020 . 2 . . . . 8 GLU HB3 . 26820 2 74 . 1 1 8 8 GLU HG2 H 1 2.261 0.020 . 1 . . . . 8 GLU HG2 . 26820 2 75 . 1 1 8 8 GLU HG3 H 1 2.261 0.020 . 1 . . . . 8 GLU HG3 . 26820 2 76 . 1 1 8 8 GLU CA C 13 56.978 0.3 . 1 . . . . 8 GLU CA . 26820 2 77 . 1 1 8 8 GLU CB C 13 30.411 0.3 . 1 . . . . 8 GLU CB . 26820 2 78 . 1 1 8 8 GLU CG C 13 36.364 0.3 . 1 . . . . 8 GLU CG . 26820 2 79 . 1 1 8 8 GLU N N 15 123.868 0.3 . 1 . . . . 8 GLU N . 26820 2 80 . 1 1 9 9 LYS H H 1 8.296 0.020 . 1 . . . . 9 LYS H . 26820 2 81 . 1 1 9 9 LYS HA H 1 4.192 0.020 . 1 . . . . 9 LYS HA . 26820 2 82 . 1 1 9 9 LYS HB2 H 1 1.725 0.020 . 2 . . . . 9 LYS HB2 . 26820 2 83 . 1 1 9 9 LYS HB3 H 1 1.709 0.020 . 2 . . . . 9 LYS HB3 . 26820 2 84 . 1 1 9 9 LYS HG2 H 1 1.388 0.020 . 2 . . . . 9 LYS HG2 . 26820 2 85 . 1 1 9 9 LYS HG3 H 1 1.324 0.020 . 2 . . . . 9 LYS HG3 . 26820 2 86 . 1 1 9 9 LYS HD2 H 1 1.630 0.020 . 1 . . . . 9 LYS HD2 . 26820 2 87 . 1 1 9 9 LYS HD3 H 1 1.630 0.020 . 1 . . . . 9 LYS HD3 . 26820 2 88 . 1 1 9 9 LYS HE2 H 1 2.947 0.020 . 1 . . . . 9 LYS HE2 . 26820 2 89 . 1 1 9 9 LYS HE3 H 1 2.947 0.020 . 1 . . . . 9 LYS HE3 . 26820 2 90 . 1 1 9 9 LYS CA C 13 56.849 0.3 . 1 . . . . 9 LYS CA . 26820 2 91 . 1 1 9 9 LYS CB C 13 33.147 0.3 . 1 . . . . 9 LYS CB . 26820 2 92 . 1 1 9 9 LYS CG C 13 24.846 0.3 . 1 . . . . 9 LYS CG . 26820 2 93 . 1 1 9 9 LYS CD C 13 29.202 0.3 . 1 . . . . 9 LYS CD . 26820 2 94 . 1 1 9 9 LYS CE C 13 42.129 0.3 . 1 . . . . 9 LYS CE . 26820 2 95 . 1 1 9 9 LYS N N 15 122.055 0.3 . 1 . . . . 9 LYS N . 26820 2 96 . 1 1 10 10 HIS H H 1 8.452 0.020 . 1 . . . . 10 HIS H . 26820 2 97 . 1 1 10 10 HIS HA H 1 4.640 0.020 . 1 . . . . 10 HIS HA . 26820 2 98 . 1 1 10 10 HIS HB2 H 1 3.191 0.020 . 2 . . . . 10 HIS HB2 . 26820 2 99 . 1 1 10 10 HIS HB3 H 1 3.127 0.020 . 2 . . . . 10 HIS HB3 . 26820 2 100 . 1 1 10 10 HIS HD1 H 1 7.150 0.020 . 1 . . . . 10 HIS HD1 . 26820 2 101 . 1 1 10 10 HIS HE1 H 1 8.080 0.020 . 1 . . . . 10 HIS HE1 . 26820 2 102 . 1 1 10 10 HIS CA C 13 55.900 0.3 . 1 . . . . 10 HIS CA . 26820 2 103 . 1 1 10 10 HIS CB C 13 29.573 0.3 . 1 . . . . 10 HIS CB . 26820 2 104 . 1 1 10 10 HIS CD2 C 13 120.013 0.3 . 1 . . . . 10 HIS CD2 . 26820 2 105 . 1 1 10 10 HIS N N 15 120.001 0.3 . 1 . . . . 10 HIS N . 26820 2 106 . 1 1 11 11 ILE H H 1 8.078 0.020 . 1 . . . . 11 ILE H . 26820 2 107 . 1 1 11 11 ILE HA H 1 4.060 0.020 . 1 . . . . 11 ILE HA . 26820 2 108 . 1 1 11 11 ILE HB H 1 1.835 0.020 . 1 . . . . 11 ILE HB . 26820 2 109 . 1 1 11 11 ILE HG12 H 1 1.433 0.020 . 2 . . . . 11 ILE HG12 . 26820 2 110 . 1 1 11 11 ILE HG13 H 1 1.143 0.020 . 2 . . . . 11 ILE HG13 . 26820 2 111 . 1 1 11 11 ILE HG21 H 1 0.870 0.020 . 1 . . . . 11 ILE QG2 . 26820 2 112 . 1 1 11 11 ILE HG22 H 1 0.870 0.020 . 1 . . . . 11 ILE QG2 . 26820 2 113 . 1 1 11 11 ILE HG23 H 1 0.870 0.020 . 1 . . . . 11 ILE QG2 . 26820 2 114 . 1 1 11 11 ILE HD11 H 1 0.830 0.020 . 1 . . . . 11 ILE QD1 . 26820 2 115 . 1 1 11 11 ILE HD12 H 1 0.830 0.020 . 1 . . . . 11 ILE QD1 . 26820 2 116 . 1 1 11 11 ILE HD13 H 1 0.830 0.020 . 1 . . . . 11 ILE QD1 . 26820 2 117 . 1 1 11 11 ILE CA C 13 61.648 0.3 . 1 . . . . 11 ILE CA . 26820 2 118 . 1 1 11 11 ILE CB C 13 38.563 0.3 . 1 . . . . 11 ILE CB . 26820 2 119 . 1 1 11 11 ILE CG1 C 13 27.427 0.3 . 1 . . . . 11 ILE CG1 . 26820 2 120 . 1 1 11 11 ILE CG2 C 13 17.514 0.3 . 1 . . . . 11 ILE CG2 . 26820 2 121 . 1 1 11 11 ILE CD1 C 13 12.860 0.3 . 1 . . . . 11 ILE CD1 . 26820 2 122 . 1 1 11 11 ILE N N 15 122.277 0.3 . 1 . . . . 11 ILE N . 26820 2 123 . 1 1 12 12 MET H H 1 8.381 0.020 . 1 . . . . 12 MET H . 26820 2 124 . 1 1 12 12 MET HA H 1 4.423 0.020 . 1 . . . . 12 MET HA . 26820 2 125 . 1 1 12 12 MET HB2 H 1 2.067 0.020 . 2 . . . . 12 MET HB2 . 26820 2 126 . 1 1 12 12 MET HB3 H 1 1.998 0.020 . 2 . . . . 12 MET HB3 . 26820 2 127 . 1 1 12 12 MET HG2 H 1 2.593 0.020 . 2 . . . . 12 MET HG2 . 26820 2 128 . 1 1 12 12 MET HG3 H 1 2.519 0.020 . 2 . . . . 12 MET HG3 . 26820 2 129 . 1 1 12 12 MET HE1 H 1 2.082 0.020 . 1 . . . . 12 MET QE . 26820 2 130 . 1 1 12 12 MET HE2 H 1 2.082 0.020 . 1 . . . . 12 MET QE . 26820 2 131 . 1 1 12 12 MET HE3 H 1 2.082 0.020 . 1 . . . . 12 MET QE . 26820 2 132 . 1 1 12 12 MET CA C 13 55.703 0.3 . 1 . . . . 12 MET CA . 26820 2 133 . 1 1 12 12 MET CB C 13 32.762 0.3 . 1 . . . . 12 MET CB . 26820 2 134 . 1 1 12 12 MET CG C 13 32.022 0.3 . 1 . . . . 12 MET CG . 26820 2 135 . 1 1 12 12 MET CE C 13 16.942 0.3 . 1 . . . . 12 MET CE . 26820 2 136 . 1 1 12 12 MET N N 15 123.671 0.3 . 1 . . . . 12 MET N . 26820 2 137 . 1 1 13 13 GLU H H 1 8.323 0.020 . 1 . . . . 13 GLU H . 26820 2 138 . 1 1 13 13 GLU HA H 1 4.215 0.020 . 1 . . . . 13 GLU HA . 26820 2 139 . 1 1 13 13 GLU HB2 H 1 1.992 0.020 . 2 . . . . 13 GLU HB2 . 26820 2 140 . 1 1 13 13 GLU HB3 H 1 1.931 0.020 . 2 . . . . 13 GLU HB3 . 26820 2 141 . 1 1 13 13 GLU HG2 H 1 2.229 0.020 . 1 . . . . 13 GLU HG2 . 26820 2 142 . 1 1 13 13 GLU HG3 H 1 2.229 0.020 . 1 . . . . 13 GLU HG3 . 26820 2 143 . 1 1 13 13 GLU CA C 13 56.829 0.3 . 1 . . . . 13 GLU CA . 26820 2 144 . 1 1 13 13 GLU CB C 13 30.364 0.3 . 1 . . . . 13 GLU CB . 26820 2 145 . 1 1 13 13 GLU CG C 13 36.310 0.3 . 1 . . . . 13 GLU CG . 26820 2 146 . 1 1 13 13 GLU N N 15 122.082 0.3 . 1 . . . . 13 GLU N . 26820 2 147 . 1 1 14 14 LYS H H 1 8.253 0.020 . 1 . . . . 14 LYS H . 26820 2 148 . 1 1 14 14 LYS HA H 1 4.282 0.020 . 1 . . . . 14 LYS HA . 26820 2 149 . 1 1 14 14 LYS HB2 H 1 1.789 0.020 . 2 . . . . 14 LYS HB2 . 26820 2 150 . 1 1 14 14 LYS HB3 H 1 1.741 0.020 . 2 . . . . 14 LYS HB3 . 26820 2 151 . 1 1 14 14 LYS HG2 H 1 1.406 0.020 . 2 . . . . 14 LYS HG2 . 26820 2 152 . 1 1 14 14 LYS HG3 H 1 1.364 0.020 . 2 . . . . 14 LYS HG3 . 26820 2 153 . 1 1 14 14 LYS HD2 H 1 1.653 0.020 . 1 . . . . 14 LYS HD2 . 26820 2 154 . 1 1 14 14 LYS HD3 H 1 1.653 0.020 . 1 . . . . 14 LYS HD3 . 26820 2 155 . 1 1 14 14 LYS HE2 H 1 2.971 0.020 . 1 . . . . 14 LYS HE2 . 26820 2 156 . 1 1 14 14 LYS HE3 H 1 2.971 0.020 . 1 . . . . 14 LYS HE3 . 26820 2 157 . 1 1 14 14 LYS CA C 13 56.478 0.3 . 1 . . . . 14 LYS CA . 26820 2 158 . 1 1 14 14 LYS CB C 13 32.963 0.3 . 1 . . . . 14 LYS CB . 26820 2 159 . 1 1 14 14 LYS CG C 13 24.802 0.3 . 1 . . . . 14 LYS CG . 26820 2 160 . 1 1 14 14 LYS CD C 13 29.154 0.3 . 1 . . . . 14 LYS CD . 26820 2 161 . 1 1 14 14 LYS CE C 13 42.167 0.3 . 1 . . . . 14 LYS CE . 26820 2 162 . 1 1 14 14 LYS N N 15 122.561 0.3 . 1 . . . . 14 LYS N . 26820 2 163 . 1 1 15 15 ILE H H 1 8.229 0.020 . 1 . . . . 15 ILE H . 26820 2 164 . 1 1 15 15 ILE HA H 1 4.102 0.020 . 1 . . . . 15 ILE HA . 26820 2 165 . 1 1 15 15 ILE HB H 1 1.830 0.020 . 1 . . . . 15 ILE HB . 26820 2 166 . 1 1 15 15 ILE HG12 H 1 1.467 0.020 . 2 . . . . 15 ILE HG12 . 26820 2 167 . 1 1 15 15 ILE HG13 H 1 1.176 0.020 . 2 . . . . 15 ILE HG13 . 26820 2 168 . 1 1 15 15 ILE HG21 H 1 0.879 0.020 . 1 . . . . 15 ILE QG2 . 26820 2 169 . 1 1 15 15 ILE HG22 H 1 0.879 0.020 . 1 . . . . 15 ILE QG2 . 26820 2 170 . 1 1 15 15 ILE HG23 H 1 0.879 0.020 . 1 . . . . 15 ILE QG2 . 26820 2 171 . 1 1 15 15 ILE HD11 H 1 0.832 0.020 . 1 . . . . 15 ILE QD1 . 26820 2 172 . 1 1 15 15 ILE HD12 H 1 0.832 0.020 . 1 . . . . 15 ILE QD1 . 26820 2 173 . 1 1 15 15 ILE HD13 H 1 0.832 0.020 . 1 . . . . 15 ILE QD1 . 26820 2 174 . 1 1 15 15 ILE CA C 13 61.341 0.3 . 1 . . . . 15 ILE CA . 26820 2 175 . 1 1 15 15 ILE CB C 13 38.642 0.3 . 1 . . . . 15 ILE CB . 26820 2 176 . 1 1 15 15 ILE CG1 C 13 27.462 0.3 . 1 . . . . 15 ILE CG1 . 26820 2 177 . 1 1 15 15 ILE CG2 C 13 17.451 0.3 . 1 . . . . 15 ILE CG2 . 26820 2 178 . 1 1 15 15 ILE CD1 C 13 12.791 0.3 . 1 . . . . 15 ILE CD1 . 26820 2 179 . 1 1 15 15 ILE N N 15 122.922 0.3 . 1 . . . . 15 ILE N . 26820 2 180 . 1 1 16 16 GLN H H 1 8.461 0.020 . 1 . . . . 16 GLN H . 26820 2 181 . 1 1 16 16 GLN HA H 1 4.289 0.020 . 1 . . . . 16 GLN HA . 26820 2 182 . 1 1 16 16 GLN HB2 H 1 2.089 0.020 . 2 . . . . 16 GLN HB2 . 26820 2 183 . 1 1 16 16 GLN HB3 H 1 1.999 0.020 . 2 . . . . 16 GLN HB3 . 26820 2 184 . 1 1 16 16 GLN HG2 H 1 2.376 0.020 . 1 . . . . 16 GLN HG2 . 26820 2 185 . 1 1 16 16 GLN HG3 H 1 2.376 0.020 . 1 . . . . 16 GLN HG3 . 26820 2 186 . 1 1 16 16 GLN HE21 H 1 7.554 0.020 . 1 . . . . 16 GLN HE21 . 26820 2 187 . 1 1 16 16 GLN HE22 H 1 6.859 0.020 . 1 . . . . 16 GLN HE22 . 26820 2 188 . 1 1 16 16 GLN CA C 13 56.273 0.3 . 1 . . . . 16 GLN CA . 26820 2 189 . 1 1 16 16 GLN CB C 13 29.368 0.3 . 1 . . . . 16 GLN CB . 26820 2 190 . 1 1 16 16 GLN CG C 13 33.844 0.3 . 1 . . . . 16 GLN CG . 26820 2 191 . 1 1 16 16 GLN N N 15 124.464 0.3 . 1 . . . . 16 GLN N . 26820 2 192 . 1 1 16 16 GLN NE2 N 15 112.475 0.3 . 1 . . . . 16 GLN NE2 . 26820 2 193 . 1 1 17 17 GLY H H 1 8.501 0.020 . 1 . . . . 17 GLY H . 26820 2 194 . 1 1 17 17 GLY HA2 H 1 3.969 0.020 . 2 . . . . 17 GLY HA2 . 26820 2 195 . 1 1 17 17 GLY HA3 H 1 3.952 0.020 . 2 . . . . 17 GLY HA3 . 26820 2 196 . 1 1 17 17 GLY CA C 13 45.367 0.3 . 1 . . . . 17 GLY CA . 26820 2 197 . 1 1 17 17 GLY N N 15 110.919 0.3 . 1 . . . . 17 GLY N . 26820 2 198 . 1 1 18 18 ARG H H 1 8.253 0.020 . 1 . . . . 18 ARG H . 26820 2 199 . 1 1 18 18 ARG HA H 1 4.377 0.020 . 1 . . . . 18 ARG HA . 26820 2 200 . 1 1 18 18 ARG HB2 H 1 1.902 0.020 . 2 . . . . 18 ARG HB2 . 26820 2 201 . 1 1 18 18 ARG HB3 H 1 1.764 0.020 . 2 . . . . 18 ARG HB3 . 26820 2 202 . 1 1 18 18 ARG HG2 H 1 1.628 0.020 . 1 . . . . 18 ARG HG2 . 26820 2 203 . 1 1 18 18 ARG HG3 H 1 1.628 0.020 . 1 . . . . 18 ARG HG3 . 26820 2 204 . 1 1 18 18 ARG HD2 H 1 3.185 0.020 . 1 . . . . 18 ARG HD2 . 26820 2 205 . 1 1 18 18 ARG HD3 H 1 3.185 0.020 . 1 . . . . 18 ARG HD3 . 26820 2 206 . 1 1 18 18 ARG HE H 1 7.351 0.020 . 1 . . . . 18 ARG HE . 26820 2 207 . 1 1 18 18 ARG CA C 13 56.140 0.3 . 1 . . . . 18 ARG CA . 26820 2 208 . 1 1 18 18 ARG CB C 13 31.060 0.3 . 1 . . . . 18 ARG CB . 26820 2 209 . 1 1 18 18 ARG CG C 13 27.065 0.3 . 1 . . . . 18 ARG CG . 26820 2 210 . 1 1 18 18 ARG CD C 13 43.377 0.3 . 1 . . . . 18 ARG CD . 26820 2 211 . 1 1 18 18 ARG CZ C 13 113.281 0.3 . 1 . . . . 18 ARG CZ . 26820 2 212 . 1 1 18 18 ARG N N 15 120.690 0.3 . 1 . . . . 18 ARG N . 26820 2 213 . 1 1 18 18 ARG NE N 15 84.873 0.3 . 1 . . . . 18 ARG NE . 26820 2 214 . 1 1 19 19 GLY H H 1 8.644 0.020 . 1 . . . . 19 GLY H . 26820 2 215 . 1 1 19 19 GLY HA2 H 1 3.930 0.020 . 2 . . . . 19 GLY HA2 . 26820 2 216 . 1 1 19 19 GLY HA3 H 1 4.018 0.020 . 2 . . . . 19 GLY HA3 . 26820 2 217 . 1 1 19 19 GLY CA C 13 45.308 0.3 . 1 . . . . 19 GLY CA . 26820 2 218 . 1 1 19 19 GLY N N 15 110.800 0.3 . 1 . . . . 19 GLY N . 26820 2 219 . 1 1 20 20 ASP H H 1 8.334 0.020 . 1 . . . . 20 ASP H . 26820 2 220 . 1 1 20 20 ASP HA H 1 4.575 0.020 . 1 . . . . 20 ASP HA . 26820 2 221 . 1 1 20 20 ASP HB2 H 1 2.691 0.020 . 2 . . . . 20 ASP HB2 . 26820 2 222 . 1 1 20 20 ASP HB3 H 1 2.575 0.020 . 2 . . . . 20 ASP HB3 . 26820 2 223 . 1 1 20 20 ASP CA C 13 54.776 0.3 . 1 . . . . 20 ASP CA . 26820 2 224 . 1 1 20 20 ASP CB C 13 41.386 0.3 . 1 . . . . 20 ASP CB . 26820 2 225 . 1 1 20 20 ASP N N 15 120.589 0.3 . 1 . . . . 20 ASP N . 26820 2 226 . 1 1 21 21 ASP H H 1 8.321 0.020 . 1 . . . . 21 ASP H . 26820 2 227 . 1 1 21 21 ASP HA H 1 4.601 0.020 . 1 . . . . 21 ASP HA . 26820 2 228 . 1 1 21 21 ASP HB2 H 1 2.694 0.020 . 1 . . . . 21 ASP HB2 . 26820 2 229 . 1 1 21 21 ASP HB3 H 1 2.578 0.020 . 1 . . . . 21 ASP HB3 . 26820 2 230 . 1 1 21 21 ASP CA C 13 54.335 0.3 . 1 . . . . 21 ASP CA . 26820 2 231 . 1 1 21 21 ASP CB C 13 41.377 0.3 . 1 . . . . 21 ASP CB . 26820 2 232 . 1 1 21 21 ASP N N 15 119.376 0.3 . 1 . . . . 21 ASP N . 26820 2 233 . 1 1 22 22 ASP H H 1 8.269 0.020 . 1 . . . . 22 ASP H . 26820 2 234 . 1 1 22 22 ASP HA H 1 4.585 0.020 . 1 . . . . 22 ASP HA . 26820 2 235 . 1 1 22 22 ASP HB2 H 1 2.696 0.020 . 2 . . . . 22 ASP HB2 . 26820 2 236 . 1 1 22 22 ASP HB3 H 1 2.580 0.020 . 2 . . . . 22 ASP HB3 . 26820 2 237 . 1 1 22 22 ASP CA C 13 54.345 0.3 . 1 . . . . 22 ASP CA . 26820 2 238 . 1 1 22 22 ASP CB C 13 41.376 0.3 . 1 . . . . 22 ASP CB . 26820 2 239 . 1 1 22 22 ASP N N 15 120.826 0.3 . 1 . . . . 22 ASP N . 26820 2 240 . 1 1 23 23 ASP H H 1 8.134 0.020 . 1 . . . . 23 ASP H . 26820 2 241 . 1 1 23 23 ASP HA H 1 4.577 0.020 . 1 . . . . 23 ASP HA . 26820 2 242 . 1 1 23 23 ASP HB2 H 1 2.704 0.020 . 2 . . . . 23 ASP HB2 . 26820 2 243 . 1 1 23 23 ASP HB3 H 1 2.576 0.020 . 2 . . . . 23 ASP HB3 . 26820 2 244 . 1 1 23 23 ASP CA C 13 54.345 0.3 . 1 . . . . 23 ASP CA . 26820 2 245 . 1 1 23 23 ASP CB C 13 41.374 0.3 . 1 . . . . 23 ASP CB . 26820 2 246 . 1 1 23 23 ASP N N 15 120.360 0.3 . 1 . . . . 23 ASP N . 26820 2 247 . 1 1 24 24 ASP H H 1 8.316 0.020 . 1 . . . . 24 ASP H . 26820 2 248 . 1 1 24 24 ASP HA H 1 4.600 0.020 . 1 . . . . 24 ASP HA . 26820 2 249 . 1 1 24 24 ASP HB2 H 1 2.697 0.020 . 2 . . . . 24 ASP HB2 . 26820 2 250 . 1 1 24 24 ASP HB3 H 1 2.577 0.020 . 2 . . . . 24 ASP HB3 . 26820 2 251 . 1 1 24 24 ASP CA C 13 54.345 0.3 . 1 . . . . 24 ASP CA . 26820 2 252 . 1 1 24 24 ASP CB C 13 41.385 0.3 . 1 . . . . 24 ASP CB . 26820 2 253 . 1 1 24 24 ASP N N 15 120.806 0.3 . 1 . . . . 24 ASP N . 26820 2 254 . 1 1 25 25 ASP H H 1 8.316 0.020 . 1 . . . . 25 ASP H . 26820 2 255 . 1 1 25 25 ASP HA H 1 4.600 0.020 . 1 . . . . 25 ASP HA . 26820 2 256 . 1 1 25 25 ASP HB2 H 1 2.697 0.020 . 2 . . . . 25 ASP HB2 . 26820 2 257 . 1 1 25 25 ASP HB3 H 1 2.577 0.020 . 2 . . . . 25 ASP HB3 . 26820 2 258 . 1 1 25 25 ASP CA C 13 54.345 0.3 . 1 . . . . 25 ASP CA . 26820 2 259 . 1 1 25 25 ASP CB C 13 41.385 0.3 . 1 . . . . 25 ASP CB . 26820 2 260 . 1 1 25 25 ASP N N 15 120.806 0.3 . 1 . . . . 25 ASP N . 26820 2 261 . 1 1 26 26 ASP H H 1 8.316 0.020 . 1 . . . . 26 ASP H . 26820 2 262 . 1 1 26 26 ASP HA H 1 4.600 0.020 . 1 . . . . 26 ASP HA . 26820 2 263 . 1 1 26 26 ASP HB2 H 1 2.697 0.020 . 2 . . . . 26 ASP HB2 . 26820 2 264 . 1 1 26 26 ASP HB3 H 1 2.577 0.020 . 2 . . . . 26 ASP HB3 . 26820 2 265 . 1 1 26 26 ASP CA C 13 54.345 0.3 . 1 . . . . 26 ASP CA . 26820 2 266 . 1 1 26 26 ASP CB C 13 41.385 0.3 . 1 . . . . 26 ASP CB . 26820 2 267 . 1 1 26 26 ASP N N 15 120.806 0.3 . 1 . . . . 26 ASP N . 26820 2 268 . 1 1 27 27 ASP H H 1 8.308 0.020 . 1 . . . . 27 ASP H . 26820 2 269 . 1 1 27 27 ASP HA H 1 4.635 0.020 . 1 . . . . 27 ASP HA . 26820 2 270 . 1 1 27 27 ASP HB2 H 1 2.696 0.020 . 2 . . . . 27 ASP HB2 . 26820 2 271 . 1 1 27 27 ASP HB3 H 1 2.579 0.020 . 2 . . . . 27 ASP HB3 . 26820 2 272 . 1 1 27 27 ASP CA C 13 54.316 0.3 . 1 . . . . 27 ASP CA . 26820 2 273 . 1 1 27 27 ASP CB C 13 41.207 0.3 . 1 . . . . 27 ASP CB . 26820 2 274 . 1 1 27 27 ASP N N 15 121.345 0.3 . 1 . . . . 27 ASP N . 26820 2 275 . 1 1 28 28 ASP H H 1 7.954 0.020 . 1 . . . . 28 ASP H . 26820 2 276 . 1 1 28 28 ASP HA H 1 4.354 0.020 . 1 . . . . 28 ASP HA . 26820 2 277 . 1 1 28 28 ASP HB2 H 1 2.636 0.020 . 2 . . . . 28 ASP HB2 . 26820 2 278 . 1 1 28 28 ASP HB3 H 1 2.557 0.020 . 2 . . . . 28 ASP HB3 . 26820 2 279 . 1 1 28 28 ASP CA C 13 55.905 0.3 . 1 . . . . 28 ASP CA . 26820 2 280 . 1 1 28 28 ASP CB C 13 42.121 0.3 . 1 . . . . 28 ASP CB . 26820 2 281 . 1 1 28 28 ASP N N 15 125.908 0.3 . 1 . . . . 28 ASP N . 26820 2 stop_ save_