################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 25742 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/5aaz/ebi/opt.nmr.data.csh' _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 NOESY 1 $sample_1 solution 25742 1 2 TOCSY 1 $sample_1 solution 25742 1 3 DQF-COSY 1 $sample_1 solution 25742 1 4 HSQC 1 $sample_1 solution 25742 1 5 HNCACB 1 $sample_1 solution 25742 1 6 CBCACONH 1 $sample_1 solution 25742 1 7 HNCO 1 $sample_1 solution 25742 1 8 HNCACO 1 $sample_1 solution 25742 1 9 HNHB 1 $sample_1 solution 25742 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 3 $CNS . . 25742 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 3 3 ARG H H 1 8.150 0.01 . 1 . 1 . . 3 ARG H . 25742 1 2 . 1 1 3 3 ARG HA H 1 4.046 0.01 . 1 . 2 . . 3 ARG HA . 25742 1 3 . 1 1 3 3 ARG HB2 H 1 1.794 0.01 . 1 . 3 . . 3 ARG HB2 . 25742 1 4 . 1 1 3 3 ARG HB3 H 1 1.794 0.01 . 1 . 4 . . 3 ARG HB3 . 25742 1 5 . 1 1 3 3 ARG HG2 H 1 1.624 0.01 . 1 . 5 . . 3 ARG HG2 . 25742 1 6 . 1 1 3 3 ARG HG3 H 1 1.624 0.01 . 1 . 6 . . 3 ARG HG3 . 25742 1 7 . 1 1 3 3 ARG HD2 H 1 3.169 0.01 . 2 . 7 . . 3 ARG HD2 . 25742 1 8 . 1 1 3 3 ARG HD3 H 1 2.938 0.01 . 2 . 8 . . 3 ARG HD3 . 25742 1 9 . 1 1 4 4 ASN H H 1 8.399 0.01 . 1 . 9 . . 4 ASN H . 25742 1 10 . 1 1 4 4 ASN HA H 1 4.606 0.01 . 1 . 11 . . 4 ASN HA . 25742 1 11 . 1 1 4 4 ASN HB2 H 1 2.624 0.01 . 2 . 14 . . 4 ASN HB2 . 25742 1 12 . 1 1 4 4 ASN HB3 H 1 2.686 0.01 . 2 . 15 . . 4 ASN HB3 . 25742 1 13 . 1 1 4 4 ASN HD21 H 1 6.858 0.01 . 1 . 16 . . 4 ASN HD21 . 25742 1 14 . 1 1 4 4 ASN HD22 H 1 7.537 0.01 . 1 . 17 . . 4 ASN HD22 . 25742 1 15 . 1 1 4 4 ASN C C 13 172.640 0.10 . 1 . 12 . . 4 ASN C . 25742 1 16 . 1 1 4 4 ASN CA C 13 53.340 0.10 . 1 . 10 . . 4 ASN CA . 25742 1 17 . 1 1 4 4 ASN CB C 13 38.790 0.10 . 1 . 13 . . 4 ASN CB . 25742 1 18 . 1 1 5 5 ILE H H 1 8.023 0.01 . 1 . 19 . . 5 ILE H . 25742 1 19 . 1 1 5 5 ILE HA H 1 4.619 0.01 . 1 . 21 . . 5 ILE HA . 25742 1 20 . 1 1 5 5 ILE HB H 1 1.591 0.01 . 1 . 24 . . 5 ILE HB . 25742 1 21 . 1 1 5 5 ILE HG21 H 1 0.867 0.01 . 1 . 25 . . 5 ILE HG21 . 25742 1 22 . 1 1 5 5 ILE HG22 H 1 0.867 0.01 . 1 . 25 . . 5 ILE HG22 . 25742 1 23 . 1 1 5 5 ILE HG23 H 1 0.867 0.01 . 1 . 25 . . 5 ILE HG23 . 25742 1 24 . 1 1 5 5 ILE C C 13 172.390 0.10 . 1 . 22 . . 5 ILE C . 25742 1 25 . 1 1 5 5 ILE CA C 13 58.680 0.10 . 1 . 20 . . 5 ILE CA . 25742 1 26 . 1 1 5 5 ILE CB C 13 38.590 0.10 . 1 . 23 . . 5 ILE CB . 25742 1 27 . 1 1 5 5 ILE N N 15 122.760 0.10 . 1 . 18 . . 5 ILE N . 25742 1 28 . 1 1 6 6 PRO HA H 1 4.274 0.01 . 1 . 27 . . 6 PRO HA . 25742 1 29 . 1 1 6 6 PRO HB2 H 1 1.572 0.01 . 2 . 30 . . 6 PRO HB2 . 25742 1 30 . 1 1 6 6 PRO HB3 H 1 2.122 0.01 . 2 . 31 . . 6 PRO HB3 . 25742 1 31 . 1 1 6 6 PRO HG2 H 1 1.977 0.01 . 2 . 32 . . 6 PRO HG2 . 25742 1 32 . 1 1 6 6 PRO HG3 H 1 1.922 0.01 . 2 . 33 . . 6 PRO HG3 . 25742 1 33 . 1 1 6 6 PRO HD2 H 1 3.635 0.01 . 2 . 34 . . 6 PRO HD2 . 25742 1 34 . 1 1 6 6 PRO HD3 H 1 3.811 0.01 . 2 . 35 . . 6 PRO HD3 . 25742 1 35 . 1 1 6 6 PRO C C 13 173.990 0.10 . 1 . 28 . . 6 PRO C . 25742 1 36 . 1 1 6 6 PRO CA C 13 63.100 0.10 . 1 . 26 . . 6 PRO CA . 25742 1 37 . 1 1 6 6 PRO CB C 13 32.280 0.10 . 1 . 29 . . 6 PRO CB . 25742 1 38 . 1 1 7 7 ILE H H 1 7.938 0.01 . 1 . 37 . . 7 ILE H . 25742 1 39 . 1 1 7 7 ILE HA H 1 3.932 0.01 . 1 . 39 . . 7 ILE HA . 25742 1 40 . 1 1 7 7 ILE HB H 1 1.626 0.01 . 1 . 42 . . 7 ILE HB . 25742 1 41 . 1 1 7 7 ILE HG12 H 1 1.299 0.01 . 2 . 43 . . 7 ILE HG12 . 25742 1 42 . 1 1 7 7 ILE HG13 H 1 0.999 0.01 . 2 . 44 . . 7 ILE HG13 . 25742 1 43 . 1 1 7 7 ILE HG21 H 1 0.701 0.01 . 1 . 46 . . 7 ILE HG21 . 25742 1 44 . 1 1 7 7 ILE HG22 H 1 0.701 0.01 . 1 . 46 . . 7 ILE HG22 . 25742 1 45 . 1 1 7 7 ILE HG23 H 1 0.701 0.01 . 1 . 46 . . 7 ILE HG23 . 25742 1 46 . 1 1 7 7 ILE HD11 H 1 0.743 0.01 . 1 . 48 . . 7 ILE HD11 . 25742 1 47 . 1 1 7 7 ILE HD12 H 1 0.743 0.01 . 1 . 48 . . 7 ILE HD12 . 25742 1 48 . 1 1 7 7 ILE HD13 H 1 0.743 0.01 . 1 . 48 . . 7 ILE HD13 . 25742 1 49 . 1 1 7 7 ILE C C 13 173.940 0.10 . 1 . 40 . . 7 ILE C . 25742 1 50 . 1 1 7 7 ILE CA C 13 60.700 0.10 . 1 . 38 . . 7 ILE CA . 25742 1 51 . 1 1 7 7 ILE CB C 13 39.250 0.10 . 1 . 41 . . 7 ILE CB . 25742 1 52 . 1 1 7 7 ILE CG2 C 13 15.720 0.10 . 1 . 45 . . 7 ILE CG2 . 25742 1 53 . 1 1 7 7 ILE CD1 C 13 10.910 0.10 . 1 . 47 . . 7 ILE CD1 . 25742 1 54 . 1 1 7 7 ILE N N 15 120.240 0.10 . 1 . 36 . . 7 ILE N . 25742 1 55 . 1 1 8 8 HIS H H 1 8.462 0.01 . 1 . 50 . . 8 HIS H . 25742 1 56 . 1 1 8 8 HIS HA H 1 4.688 0.01 . 1 . 52 . . 8 HIS HA . 25742 1 57 . 1 1 8 8 HIS HB2 H 1 2.674 0.01 . 1 . 55 . . 8 HIS HB2 . 25742 1 58 . 1 1 8 8 HIS HB3 H 1 3.206 0.01 . 1 . 56 . . 8 HIS HB3 . 25742 1 59 . 1 1 8 8 HIS HD2 H 1 6.648 0.01 . 1 . 57 . . 8 HIS HD2 . 25742 1 60 . 1 1 8 8 HIS HE1 H 1 7.661 0.01 . 1 . 58 . . 8 HIS HE1 . 25742 1 61 . 1 1 8 8 HIS C C 13 171.730 0.10 . 1 . 53 . . 8 HIS C . 25742 1 62 . 1 1 8 8 HIS CA C 13 55.030 0.10 . 1 . 51 . . 8 HIS CA . 25742 1 63 . 1 1 8 8 HIS CB C 13 29.440 0.10 . 1 . 54 . . 8 HIS CB . 25742 1 64 . 1 1 8 8 HIS N N 15 125.820 0.10 . 1 . 49 . . 8 HIS N . 25742 1 65 . 1 1 9 9 SER H H 1 8.014 0.01 . 1 . 60 . . 9 SER H . 25742 1 66 . 1 1 9 9 SER HA H 1 5.257 0.01 . 1 . 62 . . 9 SER HA . 25742 1 67 . 1 1 9 9 SER HB2 H 1 3.420 0.01 . 1 . 65 . . 9 SER HB2 . 25742 1 68 . 1 1 9 9 SER HB3 H 1 3.420 0.01 . 1 . 66 . . 9 SER HB3 . 25742 1 69 . 1 1 9 9 SER C C 13 171.680 0.10 . 1 . 63 . . 9 SER C . 25742 1 70 . 1 1 9 9 SER CA C 13 55.570 0.10 . 1 . 61 . . 9 SER CA . 25742 1 71 . 1 1 9 9 SER CB C 13 65.600 0.10 . 1 . 64 . . 9 SER CB . 25742 1 72 . 1 1 9 9 SER N N 15 115.860 0.10 . 1 . 59 . . 9 SER N . 25742 1 73 . 1 1 10 10 CYS H H 1 8.950 0.01 . 1 . 68 . . 10 CYS H . 25742 1 74 . 1 1 10 10 CYS HA H 1 4.459 0.01 . 1 . 70 . . 10 CYS HA . 25742 1 75 . 1 1 10 10 CYS HB2 H 1 3.114 0.01 . 1 . 73 . . 10 CYS HB2 . 25742 1 76 . 1 1 10 10 CYS HB3 H 1 2.366 0.01 . 1 . 74 . . 10 CYS HB3 . 25742 1 77 . 1 1 10 10 CYS C C 13 174.890 0.10 . 1 . 71 . . 10 CYS C . 25742 1 78 . 1 1 10 10 CYS CA C 13 56.860 0.10 . 1 . 69 . . 10 CYS CA . 25742 1 79 . 1 1 10 10 CYS CB C 13 31.290 0.10 . 1 . 72 . . 10 CYS CB . 25742 1 80 . 1 1 10 10 CYS N N 15 127.290 0.10 . 1 . 67 . . 10 CYS N . 25742 1 81 . 1 1 11 11 PRO HA H 1 4.431 0.01 . 1 . 76 . . 11 PRO HA . 25742 1 82 . 1 1 11 11 PRO HB2 H 1 2.030 0.01 . 2 . 79 . . 11 PRO HB2 . 25742 1 83 . 1 1 11 11 PRO HB3 H 1 2.367 0.01 . 2 . 80 . . 11 PRO HB3 . 25742 1 84 . 1 1 11 11 PRO HG2 H 1 2.150 0.01 . 1 . 81 . . 11 PRO HG2 . 25742 1 85 . 1 1 11 11 PRO HG3 H 1 2.150 0.01 . 1 . 82 . . 11 PRO HG3 . 25742 1 86 . 1 1 11 11 PRO HD2 H 1 4.218 0.01 . 2 . 83 . . 11 PRO HD2 . 25742 1 87 . 1 1 11 11 PRO HD3 H 1 4.083 0.01 . 2 . 84 . . 11 PRO HD3 . 25742 1 88 . 1 1 11 11 PRO C C 13 174.810 0.10 . 1 . 77 . . 11 PRO C . 25742 1 89 . 1 1 11 11 PRO CA C 13 64.420 0.10 . 1 . 75 . . 11 PRO CA . 25742 1 90 . 1 1 11 11 PRO CB C 13 32.280 0.10 . 1 . 78 . . 11 PRO CB . 25742 1 91 . 1 1 12 12 LYS H H 1 9.291 0.01 . 1 . 86 . . 12 LYS H . 25742 1 92 . 1 1 12 12 LYS HA H 1 4.329 0.01 . 1 . 88 . . 12 LYS HA . 25742 1 93 . 1 1 12 12 LYS HB2 H 1 1.897 0.01 . 1 . 91 . . 12 LYS HB2 . 25742 1 94 . 1 1 12 12 LYS HB3 H 1 2.103 0.01 . 1 . 92 . . 12 LYS HB3 . 25742 1 95 . 1 1 12 12 LYS HG2 H 1 1.372 0.01 . 1 . 93 . . 12 LYS HG2 . 25742 1 96 . 1 1 12 12 LYS HG3 H 1 1.372 0.01 . 1 . 94 . . 12 LYS HG3 . 25742 1 97 . 1 1 12 12 LYS HD2 H 1 1.812 0.01 . 2 . 95 . . 12 LYS HD2 . 25742 1 98 . 1 1 12 12 LYS HD3 H 1 1.682 0.01 . 2 . 96 . . 12 LYS HD3 . 25742 1 99 . 1 1 12 12 LYS HE2 H 1 2.961 0.01 . 2 . 97 . . 12 LYS HE2 . 25742 1 100 . 1 1 12 12 LYS HE3 H 1 3.062 0.01 . 2 . 98 . . 12 LYS HE3 . 25742 1 101 . 1 1 12 12 LYS C C 13 175.500 0.10 . 1 . 89 . . 12 LYS C . 25742 1 102 . 1 1 12 12 LYS CA C 13 58.640 0.10 . 1 . 87 . . 12 LYS CA . 25742 1 103 . 1 1 12 12 LYS CB C 13 33.570 0.10 . 1 . 90 . . 12 LYS CB . 25742 1 104 . 1 1 12 12 LYS N N 15 121.770 0.10 . 1 . 85 . . 12 LYS N . 25742 1 105 . 1 1 13 13 CYS H H 1 8.550 0.01 . 1 . 100 . . 13 CYS H . 25742 1 106 . 1 1 13 13 CYS HA H 1 4.956 0.01 . 1 . 102 . . 13 CYS HA . 25742 1 107 . 1 1 13 13 CYS HB2 H 1 2.467 0.01 . 1 . 105 . . 13 CYS HB2 . 25742 1 108 . 1 1 13 13 CYS HB3 H 1 3.294 0.01 . 1 . 106 . . 13 CYS HB3 . 25742 1 109 . 1 1 13 13 CYS C C 13 175.210 0.10 . 1 . 103 . . 13 CYS C . 25742 1 110 . 1 1 13 13 CYS CA C 13 58.670 0.10 . 1 . 101 . . 13 CYS CA . 25742 1 111 . 1 1 13 13 CYS CB C 13 32.740 0.10 . 1 . 104 . . 13 CYS CB . 25742 1 112 . 1 1 13 13 CYS N N 15 117.130 0.10 . 1 . 99 . . 13 CYS N . 25742 1 113 . 1 1 14 14 GLY H H 1 7.961 0.01 . 1 . 108 . . 14 GLY H . 25742 1 114 . 1 1 14 14 GLY HA2 H 1 3.729 0.01 . 2 . 110 . . 14 GLY HA2 . 25742 1 115 . 1 1 14 14 GLY HA3 H 1 4.147 0.01 . 2 . 111 . . 14 GLY HA3 . 25742 1 116 . 1 1 14 14 GLY C C 13 171.850 0.10 . 1 . 112 . . 14 GLY C . 25742 1 117 . 1 1 14 14 GLY CA C 13 46.090 0.10 . 1 . 109 . . 14 GLY CA . 25742 1 118 . 1 1 14 14 GLY N N 15 112.980 0.10 . 1 . 107 . . 14 GLY N . 25742 1 119 . 1 1 15 15 GLU H H 1 8.654 0.01 . 1 . 114 . . 15 GLU H . 25742 1 120 . 1 1 15 15 GLU HA H 1 3.915 0.01 . 1 . 116 . . 15 GLU HA . 25742 1 121 . 1 1 15 15 GLU HB2 H 1 1.136 0.01 . 2 . 119 . . 15 GLU HB2 . 25742 1 122 . 1 1 15 15 GLU HB3 H 1 2.039 0.01 . 2 . 120 . . 15 GLU HB3 . 25742 1 123 . 1 1 15 15 GLU HG2 H 1 2.149 0.01 . 2 . 121 . . 15 GLU HG2 . 25742 1 124 . 1 1 15 15 GLU HG3 H 1 1.990 0.01 . 2 . 122 . . 15 GLU HG3 . 25742 1 125 . 1 1 15 15 GLU C C 13 172.940 0.10 . 1 . 117 . . 15 GLU C . 25742 1 126 . 1 1 15 15 GLU CA C 13 58.060 0.10 . 1 . 115 . . 15 GLU CA . 25742 1 127 . 1 1 15 15 GLU CB C 13 30.200 0.10 . 1 . 118 . . 15 GLU CB . 25742 1 128 . 1 1 15 15 GLU N N 15 125.070 0.10 . 1 . 113 . . 15 GLU N . 25742 1 129 . 1 1 16 16 VAL H H 1 8.348 0.01 . 1 . 124 . . 16 VAL H . 25742 1 130 . 1 1 16 16 VAL HA H 1 4.141 0.01 . 1 . 126 . . 16 VAL HA . 25742 1 131 . 1 1 16 16 VAL HB H 1 1.849 0.01 . 1 . 129 . . 16 VAL HB . 25742 1 132 . 1 1 16 16 VAL HG11 H 1 0.790 0.01 . 2 . 131 . . 16 VAL HG11 . 25742 1 133 . 1 1 16 16 VAL HG12 H 1 0.790 0.01 . 2 . 131 . . 16 VAL HG12 . 25742 1 134 . 1 1 16 16 VAL HG13 H 1 0.790 0.01 . 2 . 131 . . 16 VAL HG13 . 25742 1 135 . 1 1 16 16 VAL HG21 H 1 0.865 0.01 . 2 . 133 . . 16 VAL HG21 . 25742 1 136 . 1 1 16 16 VAL HG22 H 1 0.865 0.01 . 2 . 133 . . 16 VAL HG22 . 25742 1 137 . 1 1 16 16 VAL HG23 H 1 0.865 0.01 . 2 . 133 . . 16 VAL HG23 . 25742 1 138 . 1 1 16 16 VAL C C 13 174.010 0.10 . 1 . 127 . . 16 VAL C . 25742 1 139 . 1 1 16 16 VAL CA C 13 62.830 0.10 . 1 . 125 . . 16 VAL CA . 25742 1 140 . 1 1 16 16 VAL CB C 13 32.230 0.10 . 1 . 128 . . 16 VAL CB . 25742 1 141 . 1 1 16 16 VAL CG1 C 13 20.070 0.10 . 1 . 130 . . 16 VAL CG1 . 25742 1 142 . 1 1 16 16 VAL CG2 C 13 19.750 0.10 . 1 . 132 . . 16 VAL CG2 . 25742 1 143 . 1 1 16 16 VAL N N 15 124.460 0.10 . 1 . 123 . . 16 VAL N . 25742 1 144 . 1 1 17 17 LEU H H 1 8.694 0.01 . 1 . 135 . . 17 LEU H . 25742 1 145 . 1 1 17 17 LEU HA H 1 4.917 0.01 . 1 . 137 . . 17 LEU HA . 25742 1 146 . 1 1 17 17 LEU HB2 H 1 1.754 0.01 . 1 . 140 . . 17 LEU HB2 . 25742 1 147 . 1 1 17 17 LEU HB3 H 1 1.583 0.01 . 1 . 141 . . 17 LEU HB3 . 25742 1 148 . 1 1 17 17 LEU HG H 1 1.624 0.01 . 1 . 142 . . 17 LEU HG . 25742 1 149 . 1 1 17 17 LEU HD11 H 1 0.836 0.01 . 2 . 144 . . 17 LEU HD11 . 25742 1 150 . 1 1 17 17 LEU HD12 H 1 0.836 0.01 . 2 . 144 . . 17 LEU HD12 . 25742 1 151 . 1 1 17 17 LEU HD13 H 1 0.836 0.01 . 2 . 144 . . 17 LEU HD13 . 25742 1 152 . 1 1 17 17 LEU HD21 H 1 0.483 0.01 . 2 . 146 . . 17 LEU HD21 . 25742 1 153 . 1 1 17 17 LEU HD22 H 1 0.483 0.01 . 2 . 146 . . 17 LEU HD22 . 25742 1 154 . 1 1 17 17 LEU HD23 H 1 0.483 0.01 . 2 . 146 . . 17 LEU HD23 . 25742 1 155 . 1 1 17 17 LEU C C 13 174.230 0.10 . 1 . 138 . . 17 LEU C . 25742 1 156 . 1 1 17 17 LEU CA C 13 50.380 0.10 . 1 . 136 . . 17 LEU CA . 25742 1 157 . 1 1 17 17 LEU CB C 13 41.100 0.10 . 1 . 139 . . 17 LEU CB . 25742 1 158 . 1 1 17 17 LEU CD1 C 13 21.350 0.10 . 1 . 143 . . 17 LEU CD1 . 25742 1 159 . 1 1 17 17 LEU CD2 C 13 22.330 0.10 . 1 . 145 . . 17 LEU CD2 . 25742 1 160 . 1 1 17 17 LEU N N 15 132.310 0.10 . 1 . 134 . . 17 LEU N . 25742 1 161 . 1 1 18 18 PRO HA H 1 4.368 0.01 . 1 . 148 . . 18 PRO HA . 25742 1 162 . 1 1 18 18 PRO HB2 H 1 2.305 0.01 . 2 . 151 . . 18 PRO HB2 . 25742 1 163 . 1 1 18 18 PRO HB3 H 1 1.954 0.01 . 2 . 152 . . 18 PRO HB3 . 25742 1 164 . 1 1 18 18 PRO HG2 H 1 2.069 0.01 . 2 . 153 . . 18 PRO HG2 . 25742 1 165 . 1 1 18 18 PRO HG3 H 1 2.004 0.01 . 2 . 154 . . 18 PRO HG3 . 25742 1 166 . 1 1 18 18 PRO HD2 H 1 3.709 0.01 . 2 . 155 . . 18 PRO HD2 . 25742 1 167 . 1 1 18 18 PRO HD3 H 1 3.652 0.01 . 2 . 156 . . 18 PRO HD3 . 25742 1 168 . 1 1 18 18 PRO C C 13 174.390 0.10 . 1 . 149 . . 18 PRO C . 25742 1 169 . 1 1 18 18 PRO CA C 13 64.720 0.10 . 1 . 147 . . 18 PRO CA . 25742 1 170 . 1 1 18 18 PRO CB C 13 32.520 0.10 . 1 . 150 . . 18 PRO CB . 25742 1 171 . 1 1 19 19 ASP H H 1 7.103 0.01 . 1 . 158 . . 19 ASP H . 25742 1 172 . 1 1 19 19 ASP HA H 1 4.247 0.01 . 1 . 160 . . 19 ASP HA . 25742 1 173 . 1 1 19 19 ASP HB2 H 1 2.883 0.01 . 1 . 163 . . 19 ASP HB2 . 25742 1 174 . 1 1 19 19 ASP HB3 H 1 2.883 0.01 . 1 . 164 . . 19 ASP HB3 . 25742 1 175 . 1 1 19 19 ASP C C 13 172.670 0.10 . 1 . 161 . . 19 ASP C . 25742 1 176 . 1 1 19 19 ASP CA C 13 52.610 0.10 . 1 . 159 . . 19 ASP CA . 25742 1 177 . 1 1 19 19 ASP CB C 13 42.310 0.10 . 1 . 162 . . 19 ASP CB . 25742 1 178 . 1 1 19 19 ASP N N 15 111.370 0.10 . 1 . 157 . . 19 ASP N . 25742 1 179 . 1 1 20 20 ILE H H 1 8.088 0.01 . 1 . 166 . . 20 ILE H . 25742 1 180 . 1 1 20 20 ILE HA H 1 3.544 0.01 . 1 . 168 . . 20 ILE HA . 25742 1 181 . 1 1 20 20 ILE HB H 1 1.582 0.01 . 1 . 171 . . 20 ILE HB . 25742 1 182 . 1 1 20 20 ILE HG12 H 1 1.170 0.01 . 2 . 172 . . 20 ILE HG12 . 25742 1 183 . 1 1 20 20 ILE HG13 H 1 1.324 0.01 . 2 . 173 . . 20 ILE HG13 . 25742 1 184 . 1 1 20 20 ILE HG21 H 1 0.828 0.01 . 1 . 175 . . 20 ILE HG21 . 25742 1 185 . 1 1 20 20 ILE HG22 H 1 0.828 0.01 . 1 . 175 . . 20 ILE HG22 . 25742 1 186 . 1 1 20 20 ILE HG23 H 1 0.828 0.01 . 1 . 175 . . 20 ILE HG23 . 25742 1 187 . 1 1 20 20 ILE HD11 H 1 0.882 0.01 . 1 . 177 . . 20 ILE HD11 . 25742 1 188 . 1 1 20 20 ILE HD12 H 1 0.882 0.01 . 1 . 177 . . 20 ILE HD12 . 25742 1 189 . 1 1 20 20 ILE HD13 H 1 0.882 0.01 . 1 . 177 . . 20 ILE HD13 . 25742 1 190 . 1 1 20 20 ILE C C 13 174.750 0.10 . 1 . 169 . . 20 ILE C . 25742 1 191 . 1 1 20 20 ILE CA C 13 63.210 0.10 . 1 . 167 . . 20 ILE CA . 25742 1 192 . 1 1 20 20 ILE CB C 13 38.450 0.10 . 1 . 170 . . 20 ILE CB . 25742 1 193 . 1 1 20 20 ILE CG2 C 13 15.560 0.10 . 1 . 174 . . 20 ILE CG2 . 25742 1 194 . 1 1 20 20 ILE CD1 C 13 11.820 0.10 . 1 . 176 . . 20 ILE CD1 . 25742 1 195 . 1 1 20 20 ILE N N 15 117.790 0.10 . 1 . 165 . . 20 ILE N . 25742 1 196 . 1 1 21 21 ASP H H 1 7.916 0.01 . 1 . 179 . . 21 ASP H . 25742 1 197 . 1 1 21 21 ASP HA H 1 4.359 0.01 . 1 . 181 . . 21 ASP HA . 25742 1 198 . 1 1 21 21 ASP HB2 H 1 2.576 0.01 . 1 . 184 . . 21 ASP HB2 . 25742 1 199 . 1 1 21 21 ASP HB3 H 1 2.576 0.01 . 1 . 185 . . 21 ASP HB3 . 25742 1 200 . 1 1 21 21 ASP C C 13 177.280 0.10 . 1 . 182 . . 21 ASP C . 25742 1 201 . 1 1 21 21 ASP CA C 13 57.680 0.10 . 1 . 180 . . 21 ASP CA . 25742 1 202 . 1 1 21 21 ASP CB C 13 40.510 0.10 . 1 . 183 . . 21 ASP CB . 25742 1 203 . 1 1 21 21 ASP N N 15 122.870 0.10 . 1 . 178 . . 21 ASP N . 25742 1 204 . 1 1 22 22 THR H H 1 8.741 0.01 . 1 . 187 . . 22 THR H . 25742 1 205 . 1 1 22 22 THR HA H 1 3.913 0.01 . 1 . 189 . . 22 THR HA . 25742 1 206 . 1 1 22 22 THR HB H 1 3.915 0.01 . 1 . 192 . . 22 THR HB . 25742 1 207 . 1 1 22 22 THR HG21 H 1 1.357 0.01 . 1 . 194 . . 22 THR HG21 . 25742 1 208 . 1 1 22 22 THR HG22 H 1 1.357 0.01 . 1 . 194 . . 22 THR HG22 . 25742 1 209 . 1 1 22 22 THR HG23 H 1 1.357 0.01 . 1 . 194 . . 22 THR HG23 . 25742 1 210 . 1 1 22 22 THR C C 13 176.190 0.10 . 1 . 190 . . 22 THR C . 25742 1 211 . 1 1 22 22 THR CA C 13 66.340 0.10 . 1 . 188 . . 22 THR CA . 25742 1 212 . 1 1 22 22 THR CB C 13 68.430 0.10 . 1 . 191 . . 22 THR CB . 25742 1 213 . 1 1 22 22 THR CG2 C 13 21.070 0.10 . 1 . 193 . . 22 THR CG2 . 25742 1 214 . 1 1 22 22 THR N N 15 115.170 0.10 . 1 . 186 . . 22 THR N . 25742 1 215 . 1 1 23 23 LEU H H 1 7.951 0.01 . 1 . 196 . . 23 LEU H . 25742 1 216 . 1 1 23 23 LEU HA H 1 4.080 0.01 . 1 . 198 . . 23 LEU HA . 25742 1 217 . 1 1 23 23 LEU HB2 H 1 2.153 0.01 . 1 . 201 . . 23 LEU HB2 . 25742 1 218 . 1 1 23 23 LEU HB3 H 1 1.383 0.01 . 1 . 202 . . 23 LEU HB3 . 25742 1 219 . 1 1 23 23 LEU HG H 1 1.625 0.01 . 1 . 203 . . 23 LEU HG . 25742 1 220 . 1 1 23 23 LEU HD11 H 1 0.804 0.01 . 2 . 205 . . 23 LEU HD11 . 25742 1 221 . 1 1 23 23 LEU HD12 H 1 0.804 0.01 . 2 . 205 . . 23 LEU HD12 . 25742 1 222 . 1 1 23 23 LEU HD13 H 1 0.804 0.01 . 2 . 205 . . 23 LEU HD13 . 25742 1 223 . 1 1 23 23 LEU HD21 H 1 0.970 0.01 . 2 . 207 . . 23 LEU HD21 . 25742 1 224 . 1 1 23 23 LEU HD22 H 1 0.970 0.01 . 2 . 207 . . 23 LEU HD22 . 25742 1 225 . 1 1 23 23 LEU HD23 H 1 0.970 0.01 . 2 . 207 . . 23 LEU HD23 . 25742 1 226 . 1 1 23 23 LEU C C 13 175.300 0.10 . 1 . 199 . . 23 LEU C . 25742 1 227 . 1 1 23 23 LEU CA C 13 59.140 0.10 . 1 . 197 . . 23 LEU CA . 25742 1 228 . 1 1 23 23 LEU CB C 13 41.310 0.10 . 1 . 200 . . 23 LEU CB . 25742 1 229 . 1 1 23 23 LEU CD1 C 13 21.840 0.10 . 1 . 204 . . 23 LEU CD1 . 25742 1 230 . 1 1 23 23 LEU CD2 C 13 24.610 0.10 . 1 . 206 . . 23 LEU CD2 . 25742 1 231 . 1 1 23 23 LEU N N 15 123.840 0.10 . 1 . 195 . . 23 LEU N . 25742 1 232 . 1 1 24 24 GLN H H 1 8.138 0.01 . 1 . 209 . . 24 GLN H . 25742 1 233 . 1 1 24 24 GLN HA H 1 4.005 0.01 . 1 . 211 . . 24 GLN HA . 25742 1 234 . 1 1 24 24 GLN HB2 H 1 2.133 0.01 . 1 . 214 . . 24 GLN HB2 . 25742 1 235 . 1 1 24 24 GLN HB3 H 1 2.233 0.01 . 1 . 215 . . 24 GLN HB3 . 25742 1 236 . 1 1 24 24 GLN HG2 H 1 2.578 0.01 . 2 . 216 . . 24 GLN HG2 . 25742 1 237 . 1 1 24 24 GLN HG3 H 1 2.451 0.01 . 2 . 217 . . 24 GLN HG3 . 25742 1 238 . 1 1 24 24 GLN HE21 H 1 6.865 0.01 . 1 . 218 . . 24 GLN HE21 . 25742 1 239 . 1 1 24 24 GLN HE22 H 1 7.248 0.01 . 1 . 219 . . 24 GLN HE22 . 25742 1 240 . 1 1 24 24 GLN C C 13 176.840 0.10 . 1 . 212 . . 24 GLN C . 25742 1 241 . 1 1 24 24 GLN CA C 13 59.390 0.10 . 1 . 210 . . 24 GLN CA . 25742 1 242 . 1 1 24 24 GLN CB C 13 28.050 0.10 . 1 . 213 . . 24 GLN CB . 25742 1 243 . 1 1 24 24 GLN N N 15 117.160 0.10 . 1 . 208 . . 24 GLN N . 25742 1 244 . 1 1 25 25 ILE H H 1 7.415 0.01 . 1 . 221 . . 25 ILE H . 25742 1 245 . 1 1 25 25 ILE HA H 1 3.756 0.01 . 1 . 223 . . 25 ILE HA . 25742 1 246 . 1 1 25 25 ILE HB H 1 1.853 0.01 . 1 . 226 . . 25 ILE HB . 25742 1 247 . 1 1 25 25 ILE HG12 H 1 1.685 0.01 . 2 . 227 . . 25 ILE HG12 . 25742 1 248 . 1 1 25 25 ILE HG13 H 1 1.208 0.01 . 2 . 228 . . 25 ILE HG13 . 25742 1 249 . 1 1 25 25 ILE HG21 H 1 0.931 0.01 . 1 . 230 . . 25 ILE HG21 . 25742 1 250 . 1 1 25 25 ILE HG22 H 1 0.931 0.01 . 1 . 230 . . 25 ILE HG22 . 25742 1 251 . 1 1 25 25 ILE HG23 H 1 0.931 0.01 . 1 . 230 . . 25 ILE HG23 . 25742 1 252 . 1 1 25 25 ILE HD11 H 1 0.815 0.01 . 1 . 232 . . 25 ILE HD11 . 25742 1 253 . 1 1 25 25 ILE HD12 H 1 0.815 0.01 . 1 . 232 . . 25 ILE HD12 . 25742 1 254 . 1 1 25 25 ILE HD13 H 1 0.815 0.01 . 1 . 232 . . 25 ILE HD13 . 25742 1 255 . 1 1 25 25 ILE C C 13 176.320 0.10 . 1 . 224 . . 25 ILE C . 25742 1 256 . 1 1 25 25 ILE CA C 13 64.460 0.10 . 1 . 222 . . 25 ILE CA . 25742 1 257 . 1 1 25 25 ILE CB C 13 38.410 0.10 . 1 . 225 . . 25 ILE CB . 25742 1 258 . 1 1 25 25 ILE CG2 C 13 15.500 0.10 . 1 . 229 . . 25 ILE CG2 . 25742 1 259 . 1 1 25 25 ILE CD1 C 13 10.740 0.10 . 1 . 231 . . 25 ILE CD1 . 25742 1 260 . 1 1 25 25 ILE N N 15 118.330 0.10 . 1 . 220 . . 25 ILE N . 25742 1 261 . 1 1 26 26 HIS H H 1 8.217 0.01 . 1 . 234 . . 26 HIS H . 25742 1 262 . 1 1 26 26 HIS HA H 1 4.175 0.01 . 1 . 236 . . 26 HIS HA . 25742 1 263 . 1 1 26 26 HIS HB2 H 1 3.555 0.01 . 1 . 239 . . 26 HIS HB2 . 25742 1 264 . 1 1 26 26 HIS HB3 H 1 3.190 0.01 . 1 . 240 . . 26 HIS HB3 . 25742 1 265 . 1 1 26 26 HIS HD2 H 1 7.028 0.01 . 1 . 241 . . 26 HIS HD2 . 25742 1 266 . 1 1 26 26 HIS HE1 H 1 7.850 0.01 . 1 . 242 . . 26 HIS HE1 . 25742 1 267 . 1 1 26 26 HIS C C 13 176.730 0.10 . 1 . 237 . . 26 HIS C . 25742 1 268 . 1 1 26 26 HIS CA C 13 60.290 0.10 . 1 . 235 . . 26 HIS CA . 25742 1 269 . 1 1 26 26 HIS CB C 13 28.130 0.10 . 1 . 238 . . 26 HIS CB . 25742 1 270 . 1 1 26 26 HIS N N 15 119.050 0.10 . 1 . 233 . . 26 HIS N . 25742 1 271 . 1 1 27 27 VAL H H 1 9.060 0.01 . 1 . 244 . . 27 VAL H . 25742 1 272 . 1 1 27 27 VAL HA H 1 3.692 0.01 . 1 . 246 . . 27 VAL HA . 25742 1 273 . 1 1 27 27 VAL HB H 1 2.252 0.01 . 1 . 249 . . 27 VAL HB . 25742 1 274 . 1 1 27 27 VAL HG11 H 1 1.178 0.01 . 2 . 251 . . 27 VAL HG11 . 25742 1 275 . 1 1 27 27 VAL HG12 H 1 1.178 0.01 . 2 . 251 . . 27 VAL HG12 . 25742 1 276 . 1 1 27 27 VAL HG13 H 1 1.178 0.01 . 2 . 251 . . 27 VAL HG13 . 25742 1 277 . 1 1 27 27 VAL HG21 H 1 1.379 0.01 . 2 . 253 . . 27 VAL HG21 . 25742 1 278 . 1 1 27 27 VAL HG22 H 1 1.379 0.01 . 2 . 253 . . 27 VAL HG22 . 25742 1 279 . 1 1 27 27 VAL HG23 H 1 1.379 0.01 . 2 . 253 . . 27 VAL HG23 . 25742 1 280 . 1 1 27 27 VAL C C 13 175.980 0.10 . 1 . 247 . . 27 VAL C . 25742 1 281 . 1 1 27 27 VAL CA C 13 66.580 0.10 . 1 . 245 . . 27 VAL CA . 25742 1 282 . 1 1 27 27 VAL CB C 13 32.140 0.10 . 1 . 248 . . 27 VAL CB . 25742 1 283 . 1 1 27 27 VAL CG1 C 13 19.710 0.10 . 1 . 250 . . 27 VAL CG1 . 25742 1 284 . 1 1 27 27 VAL CG2 C 13 20.820 0.10 . 1 . 252 . . 27 VAL CG2 . 25742 1 285 . 1 1 27 27 VAL N N 15 116.700 0.10 . 1 . 243 . . 27 VAL N . 25742 1 286 . 1 1 28 28 MET H H 1 7.369 0.01 . 1 . 255 . . 28 MET H . 25742 1 287 . 1 1 28 28 MET HA H 1 4.155 0.01 . 1 . 257 . . 28 MET HA . 25742 1 288 . 1 1 28 28 MET HB2 H 1 2.113 0.01 . 2 . 260 . . 28 MET HB2 . 25742 1 289 . 1 1 28 28 MET HB3 H 1 2.146 0.01 . 2 . 261 . . 28 MET HB3 . 25742 1 290 . 1 1 28 28 MET HG2 H 1 2.728 0.01 . 2 . 262 . . 28 MET HG2 . 25742 1 291 . 1 1 28 28 MET HG3 H 1 2.650 0.01 . 2 . 263 . . 28 MET HG3 . 25742 1 292 . 1 1 28 28 MET HE1 H 1 2.074 0.01 . 1 . 264 . . 28 MET HE1 . 25742 1 293 . 1 1 28 28 MET HE2 H 1 2.074 0.01 . 1 . 264 . . 28 MET HE2 . 25742 1 294 . 1 1 28 28 MET HE3 H 1 2.074 0.01 . 1 . 264 . . 28 MET HE3 . 25742 1 295 . 1 1 28 28 MET C C 13 174.920 0.10 . 1 . 258 . . 28 MET C . 25742 1 296 . 1 1 28 28 MET CA C 13 58.250 0.10 . 1 . 256 . . 28 MET CA . 25742 1 297 . 1 1 28 28 MET CB C 13 32.350 0.10 . 1 . 259 . . 28 MET CB . 25742 1 298 . 1 1 28 28 MET N N 15 117.220 0.10 . 1 . 254 . . 28 MET N . 25742 1 299 . 1 1 29 29 ASP H H 1 6.864 0.01 . 1 . 266 . . 29 ASP H . 25742 1 300 . 1 1 29 29 ASP HA H 1 4.797 0.01 . 1 . 268 . . 29 ASP HA . 25742 1 301 . 1 1 29 29 ASP HB2 H 1 2.389 0.01 . 2 . 271 . . 29 ASP HB2 . 25742 1 302 . 1 1 29 29 ASP HB3 H 1 2.696 0.01 . 2 . 272 . . 29 ASP HB3 . 25742 1 303 . 1 1 29 29 ASP C C 13 172.890 0.10 . 1 . 269 . . 29 ASP C . 25742 1 304 . 1 1 29 29 ASP CA C 13 53.970 0.10 . 1 . 267 . . 29 ASP CA . 25742 1 305 . 1 1 29 29 ASP CB C 13 42.540 0.10 . 1 . 270 . . 29 ASP CB . 25742 1 306 . 1 1 29 29 ASP N N 15 115.600 0.10 . 1 . 265 . . 29 ASP N . 25742 1 307 . 1 1 30 30 CYS H H 1 7.364 0.01 . 1 . 274 . . 30 CYS H . 25742 1 308 . 1 1 30 30 CYS HA H 1 3.944 0.01 . 1 . 276 . . 30 CYS HA . 25742 1 309 . 1 1 30 30 CYS HB2 H 1 2.596 0.01 . 1 . 279 . . 30 CYS HB2 . 25742 1 310 . 1 1 30 30 CYS HB3 H 1 2.186 0.01 . 1 . 280 . . 30 CYS HB3 . 25742 1 311 . 1 1 30 30 CYS C C 13 173.670 0.10 . 1 . 277 . . 30 CYS C . 25742 1 312 . 1 1 30 30 CYS CA C 13 61.440 0.10 . 1 . 275 . . 30 CYS CA . 25742 1 313 . 1 1 30 30 CYS CB C 13 29.000 0.10 . 1 . 278 . . 30 CYS CB . 25742 1 314 . 1 1 30 30 CYS N N 15 123.980 0.10 . 1 . 273 . . 30 CYS N . 25742 1 315 . 1 1 31 31 ILE H H 1 8.116 0.01 . 1 . 282 . . 31 ILE H . 25742 1 316 . 1 1 31 31 ILE HA H 1 4.296 0.01 . 1 . 284 . . 31 ILE HA . 25742 1 317 . 1 1 31 31 ILE HB H 1 1.957 0.01 . 1 . 287 . . 31 ILE HB . 25742 1 318 . 1 1 31 31 ILE HG12 H 1 1.405 0.01 . 2 . 288 . . 31 ILE HG12 . 25742 1 319 . 1 1 31 31 ILE HG13 H 1 1.114 0.01 . 2 . 289 . . 31 ILE HG13 . 25742 1 320 . 1 1 31 31 ILE HG21 H 1 0.859 0.01 . 1 . 290 . . 31 ILE HG21 . 25742 1 321 . 1 1 31 31 ILE HG22 H 1 0.859 0.01 . 1 . 290 . . 31 ILE HG22 . 25742 1 322 . 1 1 31 31 ILE HG23 H 1 0.859 0.01 . 1 . 290 . . 31 ILE HG23 . 25742 1 323 . 1 1 31 31 ILE HD11 H 1 0.861 0.01 . 1 . 292 . . 31 ILE HD11 . 25742 1 324 . 1 1 31 31 ILE HD12 H 1 0.861 0.01 . 1 . 292 . . 31 ILE HD12 . 25742 1 325 . 1 1 31 31 ILE HD13 H 1 0.861 0.01 . 1 . 292 . . 31 ILE HD13 . 25742 1 326 . 1 1 31 31 ILE C C 13 173.290 0.10 . 1 . 285 . . 31 ILE C . 25742 1 327 . 1 1 31 31 ILE CA C 13 61.210 0.10 . 1 . 283 . . 31 ILE CA . 25742 1 328 . 1 1 31 31 ILE CB C 13 38.970 0.10 . 1 . 286 . . 31 ILE CB . 25742 1 329 . 1 1 31 31 ILE CD1 C 13 11.610 0.10 . 1 . 291 . . 31 ILE CD1 . 25742 1 330 . 1 1 31 31 ILE N N 15 124.690 0.10 . 1 . 281 . . 31 ILE N . 25742 1 331 . 1 1 32 32 ILE H H 1 7.557 0.01 . 1 . 294 . . 32 ILE H . 25742 1 332 . 1 1 32 32 ILE HA H 1 4.000 0.01 . 1 . 296 . . 32 ILE HA . 25742 1 333 . 1 1 32 32 ILE HB H 1 1.769 0.01 . 1 . 299 . . 32 ILE HB . 25742 1 334 . 1 1 32 32 ILE HG12 H 1 1.187 0.01 . 2 . 300 . . 32 ILE HG12 . 25742 1 335 . 1 1 32 32 ILE HG13 H 1 1.372 0.01 . 2 . 301 . . 32 ILE HG13 . 25742 1 336 . 1 1 32 32 ILE HG21 H 1 0.855 0.01 . 1 . 303 . . 32 ILE HG21 . 25742 1 337 . 1 1 32 32 ILE HG22 H 1 0.855 0.01 . 1 . 303 . . 32 ILE HG22 . 25742 1 338 . 1 1 32 32 ILE HG23 H 1 0.855 0.01 . 1 . 303 . . 32 ILE HG23 . 25742 1 339 . 1 1 32 32 ILE HD11 H 1 0.829 0.01 . 1 . 305 . . 32 ILE HD11 . 25742 1 340 . 1 1 32 32 ILE HD12 H 1 0.829 0.01 . 1 . 305 . . 32 ILE HD12 . 25742 1 341 . 1 1 32 32 ILE HD13 H 1 0.829 0.01 . 1 . 305 . . 32 ILE HD13 . 25742 1 342 . 1 1 32 32 ILE C C 13 179.070 0.10 . 1 . 297 . . 32 ILE C . 25742 1 343 . 1 1 32 32 ILE CA C 13 62.710 0.10 . 1 . 295 . . 32 ILE CA . 25742 1 344 . 1 1 32 32 ILE CB C 13 39.190 0.10 . 1 . 298 . . 32 ILE CB . 25742 1 345 . 1 1 32 32 ILE CG2 C 13 16.390 0.10 . 1 . 302 . . 32 ILE CG2 . 25742 1 346 . 1 1 32 32 ILE CD1 C 13 11.040 0.10 . 1 . 304 . . 32 ILE CD1 . 25742 1 347 . 1 1 32 32 ILE N N 15 128.970 0.10 . 1 . 293 . . 32 ILE N . 25742 1 stop_ save_