################################### # 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 34510 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 1H-1H-NOESY . . . 34510 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 SER HA H 1 4.398 . . . . . . . A 26 SER HA . 34510 1 2 . 1 . 1 1 1 SER HB2 H 1 3.966 . . . . . . . A 26 SER HB2 . 34510 1 3 . 1 . 1 1 1 SER HB3 H 1 3.836 . . . . . . . A 26 SER HB3 . 34510 1 4 . 1 . 1 1 1 SER HG H 1 7.781 . . . . . . . A 26 SER HG . 34510 1 5 . 1 . 1 1 1 SER CA C 13 58.028 . . . . . . . A 26 SER CA . 34510 1 6 . 1 . 1 1 1 SER CB C 13 63.128 . . . . . . . A 26 SER CB . 34510 1 7 . 1 . 1 2 2 ASN H H 1 8.164 . . . . . . . A 27 ASN H . 34510 1 8 . 1 . 1 2 2 ASN HA H 1 4.796 . . . . . . . A 27 ASN HA . 34510 1 9 . 1 . 1 2 2 ASN HB2 H 1 2.920 . . . . . . . A 27 ASN HB2 . 34510 1 10 . 1 . 1 2 2 ASN HB3 H 1 2.920 . . . . . . . A 27 ASN HB3 . 34510 1 11 . 1 . 1 2 2 ASN HD21 H 1 7.157 . . . . . . . A 27 ASN HD21 . 34510 1 12 . 1 . 1 2 2 ASN CA C 13 52.456 . . . . . . . A 27 ASN CA . 34510 1 13 . 1 . 1 2 2 ASN CB C 13 37.106 . . . . . . . A 27 ASN CB . 34510 1 14 . 1 . 1 3 3 LYS H H 1 8.030 . . . . . . . A 28 LYS H . 34510 1 15 . 1 . 1 3 3 LYS HA H 1 4.110 . . . . . . . A 28 LYS HA . 34510 1 16 . 1 . 1 3 3 LYS HB2 H 1 1.881 . . . . . . . A 28 LYS HB2 . 34510 1 17 . 1 . 1 3 3 LYS HB3 H 1 1.881 . . . . . . . A 28 LYS HB3 . 34510 1 18 . 1 . 1 3 3 LYS HD2 H 1 1.724 . . . . . . . A 28 LYS HD2 . 34510 1 19 . 1 . 1 3 3 LYS HD3 H 1 1.724 . . . . . . . A 28 LYS HD3 . 34510 1 20 . 1 . 1 3 3 LYS CA C 13 58.252 . . . . . . . A 28 LYS CA . 34510 1 21 . 1 . 1 3 3 LYS CB C 13 31.544 . . . . . . . A 28 LYS CB . 34510 1 22 . 1 . 1 3 3 LYS CD C 13 28.168 . . . . . . . A 28 LYS CD . 34510 1 23 . 1 . 1 4 4 GLY H H 1 8.236 . . . . . . . A 29 GLY H . 34510 1 24 . 1 . 1 4 4 GLY HA2 H 1 3.852 . . . . . . . A 29 GLY HA2 . 34510 1 25 . 1 . 1 4 4 GLY HA3 H 1 3.852 . . . . . . . A 29 GLY HA3 . 34510 1 26 . 1 . 1 4 4 GLY CA C 13 45.876 . . . . . . . A 29 GLY CA . 34510 1 27 . 1 . 1 5 5 ALA H H 1 7.643 . . . . . . . A 30 ALA H . 34510 1 28 . 1 . 1 5 5 ALA HA H 1 4.228 . . . . . . . A 30 ALA HA . 34510 1 29 . 1 . 1 5 5 ALA HB1 H 1 1.499 . . . . . . . A 30 ALA HB1 . 34510 1 30 . 1 . 1 5 5 ALA HB2 H 1 1.499 . . . . . . . A 30 ALA HB2 . 34510 1 31 . 1 . 1 5 5 ALA HB3 H 1 1.499 . . . . . . . A 30 ALA HB3 . 34510 1 32 . 1 . 1 5 5 ALA CA C 13 53.736 . . . . . . . A 30 ALA CA . 34510 1 33 . 1 . 1 5 5 ALA CB C 13 17.202 . . . . . . . A 30 ALA CB . 34510 1 34 . 1 . 1 6 6 ILE H H 1 7.494 . . . . . . . A 31 ILE H . 34510 1 35 . 1 . 1 6 6 ILE HA H 1 3.913 . . . . . . . A 31 ILE HA . 34510 1 36 . 1 . 1 6 6 ILE HB H 1 2.032 . . . . . . . A 31 ILE HB . 34510 1 37 . 1 . 1 6 6 ILE HG12 H 1 1.306 . . . . . . . A 31 ILE HG12 . 34510 1 38 . 1 . 1 6 6 ILE HG13 H 1 1.649 . . . . . . . A 31 ILE HG13 . 34510 1 39 . 1 . 1 6 6 ILE HG21 H 1 0.998 . . . . . . . A 31 ILE HG21 . 34510 1 40 . 1 . 1 6 6 ILE HG22 H 1 0.998 . . . . . . . A 31 ILE HG22 . 34510 1 41 . 1 . 1 6 6 ILE HG23 H 1 0.998 . . . . . . . A 31 ILE HG23 . 34510 1 42 . 1 . 1 6 6 ILE HD11 H 1 0.902 . . . . . . . A 31 ILE HD11 . 34510 1 43 . 1 . 1 6 6 ILE HD12 H 1 0.902 . . . . . . . A 31 ILE HD12 . 34510 1 44 . 1 . 1 6 6 ILE HD13 H 1 0.902 . . . . . . . A 31 ILE HD13 . 34510 1 45 . 1 . 1 6 6 ILE CA C 13 63.222 . . . . . . . A 31 ILE CA . 34510 1 46 . 1 . 1 6 6 ILE CB C 13 37.283 . . . . . . . A 31 ILE CB . 34510 1 47 . 1 . 1 6 6 ILE CG1 C 13 27.653 . . . . . . . A 31 ILE CG1 . 34510 1 48 . 1 . 1 6 6 ILE CG2 C 13 16.177 . . . . . . . A 31 ILE CG2 . 34510 1 49 . 1 . 1 6 6 ILE CD1 C 13 11.145 . . . . . . . A 31 ILE CD1 . 34510 1 50 . 1 . 1 7 7 ILE H H 1 7.878 . . . . . . . A 32 ILE H . 34510 1 51 . 1 . 1 7 7 ILE HA H 1 3.847 . . . . . . . A 32 ILE HA . 34510 1 52 . 1 . 1 7 7 ILE HB H 1 1.942 . . . . . . . A 32 ILE HB . 34510 1 53 . 1 . 1 7 7 ILE HG12 H 1 1.708 . . . . . . . A 32 ILE HG12 . 34510 1 54 . 1 . 1 7 7 ILE HG13 H 1 1.271 . . . . . . . A 32 ILE HG13 . 34510 1 55 . 1 . 1 7 7 ILE HG21 H 1 0.946 . . . . . . . A 32 ILE HG21 . 34510 1 56 . 1 . 1 7 7 ILE HG22 H 1 0.946 . . . . . . . A 32 ILE HG22 . 34510 1 57 . 1 . 1 7 7 ILE HG23 H 1 0.946 . . . . . . . A 32 ILE HG23 . 34510 1 58 . 1 . 1 7 7 ILE HD11 H 1 0.855 . . . . . . . A 32 ILE HD11 . 34510 1 59 . 1 . 1 7 7 ILE HD12 H 1 0.855 . . . . . . . A 32 ILE HD12 . 34510 1 60 . 1 . 1 7 7 ILE HD13 H 1 0.855 . . . . . . . A 32 ILE HD13 . 34510 1 61 . 1 . 1 7 7 ILE CA C 13 64.092 . . . . . . . A 32 ILE CA . 34510 1 62 . 1 . 1 7 7 ILE CB C 13 36.983 . . . . . . . A 32 ILE CB . 34510 1 63 . 1 . 1 7 7 ILE CG1 C 13 27.992 . . . . . . . A 32 ILE CG1 . 34510 1 64 . 1 . 1 7 7 ILE CG2 C 13 15.924 . . . . . . . A 32 ILE CG2 . 34510 1 65 . 1 . 1 7 7 ILE CD1 C 13 10.907 . . . . . . . A 32 ILE CD1 . 34510 1 66 . 1 . 1 8 8 GLY H H 1 7.933 . . . . . . . A 33 GLY H . 34510 1 67 . 1 . 1 8 8 GLY HA2 H 1 3.850 . . . . . . . A 33 GLY HA2 . 34510 1 68 . 1 . 1 8 8 GLY HA3 H 1 3.850 . . . . . . . A 33 GLY HA3 . 34510 1 69 . 1 . 1 8 8 GLY CA C 13 46.420 . . . . . . . A 33 GLY CA . 34510 1 70 . 1 . 1 9 9 LEU H H 1 7.881 . . . . . . . A 34 LEU H . 34510 1 71 . 1 . 1 9 9 LEU HA H 1 4.253 . . . . . . . A 34 LEU HA . 34510 1 72 . 1 . 1 9 9 LEU HB2 H 1 2.014 . . . . . . . A 34 LEU HB2 . 34510 1 73 . 1 . 1 9 9 LEU HB3 H 1 1.645 . . . . . . . A 34 LEU HB3 . 34510 1 74 . 1 . 1 9 9 LEU HG H 1 1.847 . . . . . . . A 34 LEU HG . 34510 1 75 . 1 . 1 9 9 LEU HD11 H 1 0.893 . . . . . . . A 34 LEU HD11 . 34510 1 76 . 1 . 1 9 9 LEU HD12 H 1 0.893 . . . . . . . A 34 LEU HD12 . 34510 1 77 . 1 . 1 9 9 LEU HD13 H 1 0.893 . . . . . . . A 34 LEU HD13 . 34510 1 78 . 1 . 1 9 9 LEU HD21 H 1 0.956 . . . . . . . A 34 LEU HD21 . 34510 1 79 . 1 . 1 9 9 LEU HD22 H 1 0.956 . . . . . . . A 34 LEU HD22 . 34510 1 80 . 1 . 1 9 9 LEU HD23 H 1 0.956 . . . . . . . A 34 LEU HD23 . 34510 1 81 . 1 . 1 9 9 LEU CA C 13 57.035 . . . . . . . A 34 LEU CA . 34510 1 82 . 1 . 1 9 9 LEU CB C 13 41.372 . . . . . . . A 34 LEU CB . 34510 1 83 . 1 . 1 9 9 LEU CG C 13 26.088 . . . . . . . A 34 LEU CG . 34510 1 84 . 1 . 1 10 10 MET H H 1 8.243 . . . . . . . A 35 MET H . 34510 1 85 . 1 . 1 10 10 MET HA H 1 4.264 . . . . . . . A 35 MET HA . 34510 1 86 . 1 . 1 10 10 MET HB2 H 1 2.371 . . . . . . . A 35 MET HB2 . 34510 1 87 . 1 . 1 10 10 MET HB3 H 1 2.187 . . . . . . . A 35 MET HB3 . 34510 1 88 . 1 . 1 10 10 MET HG2 H 1 2.783 . . . . . . . A 35 MET HG2 . 34510 1 89 . 1 . 1 10 10 MET HG3 H 1 2.577 . . . . . . . A 35 MET HG3 . 34510 1 90 . 1 . 1 10 10 MET CA C 13 58.044 . . . . . . . A 35 MET CA . 34510 1 91 . 1 . 1 10 10 MET CB C 13 31.871 . . . . . . . A 35 MET CB . 34510 1 92 . 1 . 1 10 10 MET CG C 13 31.441 . . . . . . . A 35 MET CG . 34510 1 93 . 1 . 1 11 11 VAL H H 1 8.654 . . . . . . . A 36 VAL H . 34510 1 94 . 1 . 1 11 11 VAL HA H 1 3.775 . . . . . . . A 36 VAL HA . 34510 1 95 . 1 . 1 11 11 VAL HB H 1 2.167 . . . . . . . A 36 VAL HB . 34510 1 96 . 1 . 1 11 11 VAL HG11 H 1 1.084 . . . . . . . A 36 VAL HG11 . 34510 1 97 . 1 . 1 11 11 VAL HG12 H 1 1.084 . . . . . . . A 36 VAL HG12 . 34510 1 98 . 1 . 1 11 11 VAL HG13 H 1 1.084 . . . . . . . A 36 VAL HG13 . 34510 1 99 . 1 . 1 11 11 VAL HG21 H 1 0.965 . . . . . . . A 36 VAL HG21 . 34510 1 100 . 1 . 1 11 11 VAL HG22 H 1 0.965 . . . . . . . A 36 VAL HG22 . 34510 1 101 . 1 . 1 11 11 VAL HG23 H 1 0.965 . . . . . . . A 36 VAL HG23 . 34510 1 102 . 1 . 1 11 11 VAL CA C 13 65.568 . . . . . . . A 36 VAL CA . 34510 1 103 . 1 . 1 11 11 VAL CB C 13 31.243 . . . . . . . A 36 VAL CB . 34510 1 104 . 1 . 1 11 11 VAL CG1 C 13 21.104 . . . . . . . A 36 VAL CG1 . 34510 1 105 . 1 . 1 11 11 VAL CG2 C 13 19.674 . . . . . . . A 36 VAL CG2 . 34510 1 106 . 1 . 1 12 12 GLY H H 1 8.167 . . . . . . . A 37 GLY H . 34510 1 107 . 1 . 1 12 12 GLY HA2 H 1 3.826 . . . . . . . A 37 GLY HA2 . 34510 1 108 . 1 . 1 12 12 GLY HA3 H 1 3.896 . . . . . . . A 37 GLY HA3 . 34510 1 109 . 1 . 1 12 12 GLY CA C 13 46.438 . . . . . . . A 37 GLY CA . 34510 1 110 . 1 . 1 13 13 GLY H H 1 7.918 . . . . . . . A 38 GLY H . 34510 1 111 . 1 . 1 13 13 GLY HA2 H 1 3.956 . . . . . . . A 38 GLY HA2 . 34510 1 112 . 1 . 1 13 13 GLY HA3 H 1 3.917 . . . . . . . A 38 GLY HA3 . 34510 1 113 . 1 . 1 13 13 GLY CA C 13 46.429 . . . . . . . A 38 GLY CA . 34510 1 114 . 1 . 1 14 14 VAL H H 1 7.791 . . . . . . . A 39 VAL H . 34510 1 115 . 1 . 1 14 14 VAL HA H 1 3.825 . . . . . . . A 39 VAL HA . 34510 1 116 . 1 . 1 14 14 VAL HB H 1 2.407 . . . . . . . A 39 VAL HB . 34510 1 117 . 1 . 1 14 14 VAL HG11 H 1 1.129 . . . . . . . A 39 VAL HG11 . 34510 1 118 . 1 . 1 14 14 VAL HG12 H 1 1.129 . . . . . . . A 39 VAL HG12 . 34510 1 119 . 1 . 1 14 14 VAL HG13 H 1 1.129 . . . . . . . A 39 VAL HG13 . 34510 1 120 . 1 . 1 14 14 VAL HG21 H 1 0.996 . . . . . . . A 39 VAL HG21 . 34510 1 121 . 1 . 1 14 14 VAL HG22 H 1 0.996 . . . . . . . A 39 VAL HG22 . 34510 1 122 . 1 . 1 14 14 VAL HG23 H 1 0.996 . . . . . . . A 39 VAL HG23 . 34510 1 123 . 1 . 1 14 14 VAL CA C 13 65.740 . . . . . . . A 39 VAL CA . 34510 1 124 . 1 . 1 14 14 VAL CB C 13 31.017 . . . . . . . A 39 VAL CB . 34510 1 125 . 1 . 1 14 14 VAL CG1 C 13 21.160 . . . . . . . A 39 VAL CG1 . 34510 1 126 . 1 . 1 14 14 VAL CG2 C 13 19.831 . . . . . . . A 39 VAL CG2 . 34510 1 127 . 1 . 1 15 15 VAL H H 1 8.367 . . . . . . . A 40 VAL H . 34510 1 128 . 1 . 1 15 15 VAL HA H 1 3.598 . . . . . . . A 40 VAL HA . 34510 1 129 . 1 . 1 15 15 VAL HB H 1 2.361 . . . . . . . A 40 VAL HB . 34510 1 130 . 1 . 1 15 15 VAL HG11 H 1 1.088 . . . . . . . A 40 VAL HG11 . 34510 1 131 . 1 . 1 15 15 VAL HG12 H 1 1.088 . . . . . . . A 40 VAL HG12 . 34510 1 132 . 1 . 1 15 15 VAL HG13 H 1 1.088 . . . . . . . A 40 VAL HG13 . 34510 1 133 . 1 . 1 15 15 VAL HG21 H 1 0.952 . . . . . . . A 40 VAL HG21 . 34510 1 134 . 1 . 1 15 15 VAL HG22 H 1 0.952 . . . . . . . A 40 VAL HG22 . 34510 1 135 . 1 . 1 15 15 VAL HG23 H 1 0.952 . . . . . . . A 40 VAL HG23 . 34510 1 136 . 1 . 1 15 15 VAL CA C 13 67.176 . . . . . . . A 40 VAL CA . 34510 1 137 . 1 . 1 15 15 VAL CB C 13 30.867 . . . . . . . A 40 VAL CB . 34510 1 138 . 1 . 1 15 15 VAL CG1 C 13 21.104 . . . . . . . A 40 VAL CG1 . 34510 1 139 . 1 . 1 15 15 VAL CG2 C 13 19.970 . . . . . . . A 40 VAL CG2 . 34510 1 140 . 1 . 1 16 16 ILE H H 1 8.377 . . . . . . . A 41 ILE H . 34510 1 141 . 1 . 1 16 16 ILE HA H 1 3.761 . . . . . . . A 41 ILE HA . 34510 1 142 . 1 . 1 16 16 ILE HB H 1 1.955 . . . . . . . A 41 ILE HB . 34510 1 143 . 1 . 1 16 16 ILE HG12 H 1 1.260 . . . . . . . A 41 ILE HG12 . 34510 1 144 . 1 . 1 16 16 ILE HG13 H 1 1.757 . . . . . . . A 41 ILE HG13 . 34510 1 145 . 1 . 1 16 16 ILE HG21 H 1 0.943 . . . . . . . A 41 ILE HG21 . 34510 1 146 . 1 . 1 16 16 ILE HG22 H 1 0.943 . . . . . . . A 41 ILE HG22 . 34510 1 147 . 1 . 1 16 16 ILE HG23 H 1 0.943 . . . . . . . A 41 ILE HG23 . 34510 1 148 . 1 . 1 16 16 ILE HD11 H 1 0.853 . . . . . . . A 41 ILE HD11 . 34510 1 149 . 1 . 1 16 16 ILE HD12 H 1 0.853 . . . . . . . A 41 ILE HD12 . 34510 1 150 . 1 . 1 16 16 ILE HD13 H 1 0.853 . . . . . . . A 41 ILE HD13 . 34510 1 151 . 1 . 1 16 16 ILE CA C 13 64.294 . . . . . . . A 41 ILE CA . 34510 1 152 . 1 . 1 16 16 ILE CB C 13 36.983 . . . . . . . A 41 ILE CB . 34510 1 153 . 1 . 1 16 16 ILE CG1 C 13 28.201 . . . . . . . A 41 ILE CG1 . 34510 1 154 . 1 . 1 16 16 ILE CG2 C 13 15.924 . . . . . . . A 41 ILE CG2 . 34510 1 155 . 1 . 1 16 16 ILE CD1 C 13 11.622 . . . . . . . A 41 ILE CD1 . 34510 1 156 . 1 . 1 17 17 ALA H H 1 8.380 . . . . . . . A 42 ALA H . 34510 1 157 . 1 . 1 17 17 ALA HA H 1 4.085 . . . . . . . A 42 ALA HA . 34510 1 158 . 1 . 1 17 17 ALA HB1 H 1 1.580 . . . . . . . A 42 ALA HB1 . 34510 1 159 . 1 . 1 17 17 ALA HB2 H 1 1.580 . . . . . . . A 42 ALA HB2 . 34510 1 160 . 1 . 1 17 17 ALA HB3 H 1 1.580 . . . . . . . A 42 ALA HB3 . 34510 1 161 . 1 . 1 17 17 ALA CA C 13 55.358 . . . . . . . A 42 ALA CA . 34510 1 162 . 1 . 1 17 17 ALA CB C 13 16.970 . . . . . . . A 42 ALA CB . 34510 1 163 . 1 . 1 18 18 THR H H 1 8.169 . . . . . . . A 43 THR H . 34510 1 164 . 1 . 1 18 18 THR HA H 1 3.899 . . . . . . . A 43 THR HA . 34510 1 165 . 1 . 1 18 18 THR HB H 1 4.520 . . . . . . . A 43 THR HB . 34510 1 166 . 1 . 1 18 18 THR HG1 H 1 5.430 . . . . . . . A 43 THR HG1 . 34510 1 167 . 1 . 1 18 18 THR HG21 H 1 1.276 . . . . . . . A 43 THR HG21 . 34510 1 168 . 1 . 1 18 18 THR HG22 H 1 1.276 . . . . . . . A 43 THR HG22 . 34510 1 169 . 1 . 1 18 18 THR HG23 H 1 1.276 . . . . . . . A 43 THR HG23 . 34510 1 170 . 1 . 1 18 18 THR CA C 13 67.098 . . . . . . . A 43 THR CA . 34510 1 171 . 1 . 1 18 18 THR CB C 13 68.176 . . . . . . . A 43 THR CB . 34510 1 172 . 1 . 1 18 18 THR CG2 C 13 19.325 . . . . . . . A 43 THR CG2 . 34510 1 173 . 1 . 1 19 19 VAL H H 1 8.741 . . . . . . . A 44 VAL H . 34510 1 174 . 1 . 1 19 19 VAL HA H 1 3.688 . . . . . . . A 44 VAL HA . 34510 1 175 . 1 . 1 19 19 VAL HB H 1 2.184 . . . . . . . A 44 VAL HB . 34510 1 176 . 1 . 1 19 19 VAL HG11 H 1 1.103 . . . . . . . A 44 VAL HG11 . 34510 1 177 . 1 . 1 19 19 VAL HG12 H 1 1.103 . . . . . . . A 44 VAL HG12 . 34510 1 178 . 1 . 1 19 19 VAL HG13 H 1 1.103 . . . . . . . A 44 VAL HG13 . 34510 1 179 . 1 . 1 19 19 VAL HG21 H 1 0.965 . . . . . . . A 44 VAL HG21 . 34510 1 180 . 1 . 1 19 19 VAL HG22 H 1 0.965 . . . . . . . A 44 VAL HG22 . 34510 1 181 . 1 . 1 19 19 VAL HG23 H 1 0.965 . . . . . . . A 44 VAL HG23 . 34510 1 182 . 1 . 1 19 19 VAL CA C 13 66.100 . . . . . . . A 44 VAL CA . 34510 1 183 . 1 . 1 19 19 VAL CB C 13 31.073 . . . . . . . A 44 VAL CB . 34510 1 184 . 1 . 1 19 19 VAL CG1 C 13 21.627 . . . . . . . A 44 VAL CG1 . 34510 1 185 . 1 . 1 19 19 VAL CG2 C 13 19.674 . . . . . . . A 44 VAL CG2 . 34510 1 186 . 1 . 1 20 20 THR H H 1 8.291 . . . . . . . A 45 THR H . 34510 1 187 . 1 . 1 20 20 THR HA H 1 3.858 . . . . . . . A 45 THR HA . 34510 1 188 . 1 . 1 20 20 THR HB H 1 4.550 . . . . . . . A 45 THR HB . 34510 1 189 . 1 . 1 20 20 THR HG1 H 1 5.449 . . . . . . . A 45 THR HG1 . 34510 1 190 . 1 . 1 20 20 THR HG21 H 1 1.249 . . . . . . . A 45 THR HG21 . 34510 1 191 . 1 . 1 20 20 THR HG22 H 1 1.249 . . . . . . . A 45 THR HG22 . 34510 1 192 . 1 . 1 20 20 THR HG23 H 1 1.249 . . . . . . . A 45 THR HG23 . 34510 1 193 . 1 . 1 20 20 THR CA C 13 67.594 . . . . . . . A 45 THR CA . 34510 1 194 . 1 . 1 20 20 THR CB C 13 67.915 . . . . . . . A 45 THR CB . 34510 1 195 . 1 . 1 20 20 THR CG2 C 13 19.084 . . . . . . . A 45 THR CG2 . 34510 1 196 . 1 . 1 21 21 VAL H H 1 8.205 . . . . . . . A 46 VAL H . 34510 1 197 . 1 . 1 21 21 VAL HA H 1 3.670 . . . . . . . A 46 VAL HA . 34510 1 198 . 1 . 1 21 21 VAL HB H 1 2.277 . . . . . . . A 46 VAL HB . 34510 1 199 . 1 . 1 21 21 VAL HG11 H 1 1.136 . . . . . . . A 46 VAL HG11 . 34510 1 200 . 1 . 1 21 21 VAL HG12 H 1 1.136 . . . . . . . A 46 VAL HG12 . 34510 1 201 . 1 . 1 21 21 VAL HG13 H 1 1.136 . . . . . . . A 46 VAL HG13 . 34510 1 202 . 1 . 1 21 21 VAL HG21 H 1 0.988 . . . . . . . A 46 VAL HG21 . 34510 1 203 . 1 . 1 21 21 VAL HG22 H 1 0.988 . . . . . . . A 46 VAL HG22 . 34510 1 204 . 1 . 1 21 21 VAL HG23 H 1 0.988 . . . . . . . A 46 VAL HG23 . 34510 1 205 . 1 . 1 21 21 VAL CA C 13 67.240 . . . . . . . A 46 VAL CA . 34510 1 206 . 1 . 1 21 21 VAL CB C 13 30.929 . . . . . . . A 46 VAL CB . 34510 1 207 . 1 . 1 21 21 VAL CG1 C 13 21.644 . . . . . . . A 46 VAL CG1 . 34510 1 208 . 1 . 1 21 21 VAL CG2 C 13 19.831 . . . . . . . A 46 VAL CG2 . 34510 1 209 . 1 . 1 22 22 ILE H H 1 8.396 . . . . . . . A 47 ILE H . 34510 1 210 . 1 . 1 22 22 ILE HA H 1 3.673 . . . . . . . A 47 ILE HA . 34510 1 211 . 1 . 1 22 22 ILE HB H 1 1.937 . . . . . . . A 47 ILE HB . 34510 1 212 . 1 . 1 22 22 ILE HG12 H 1 1.224 . . . . . . . A 47 ILE HG12 . 34510 1 213 . 1 . 1 22 22 ILE HG13 H 1 1.865 . . . . . . . A 47 ILE HG13 . 34510 1 214 . 1 . 1 22 22 ILE HG21 H 1 0.952 . . . . . . . A 47 ILE HG21 . 34510 1 215 . 1 . 1 22 22 ILE HG22 H 1 0.952 . . . . . . . A 47 ILE HG22 . 34510 1 216 . 1 . 1 22 22 ILE HG23 H 1 0.952 . . . . . . . A 47 ILE HG23 . 34510 1 217 . 1 . 1 22 22 ILE HD11 H 1 0.849 . . . . . . . A 47 ILE HD11 . 34510 1 218 . 1 . 1 22 22 ILE HD12 H 1 0.849 . . . . . . . A 47 ILE HD12 . 34510 1 219 . 1 . 1 22 22 ILE HD13 H 1 0.849 . . . . . . . A 47 ILE HD13 . 34510 1 220 . 1 . 1 22 22 ILE CA C 13 64.968 . . . . . . . A 47 ILE CA . 34510 1 221 . 1 . 1 22 22 ILE CB C 13 37.109 . . . . . . . A 47 ILE CB . 34510 1 222 . 1 . 1 22 22 ILE CG1 C 13 28.185 . . . . . . . A 47 ILE CG1 . 34510 1 223 . 1 . 1 22 22 ILE CG2 C 13 15.924 . . . . . . . A 47 ILE CG2 . 34510 1 224 . 1 . 1 22 22 ILE CD1 C 13 11.622 . . . . . . . A 47 ILE CD1 . 34510 1 225 . 1 . 1 23 23 THR H H 1 8.108 . . . . . . . A 48 THR H . 34510 1 226 . 1 . 1 23 23 THR HA H 1 3.855 . . . . . . . A 48 THR HA . 34510 1 227 . 1 . 1 23 23 THR HB H 1 4.513 . . . . . . . A 48 THR HB . 34510 1 228 . 1 . 1 23 23 THR HG1 H 1 5.470 . . . . . . . A 48 THR HG1 . 34510 1 229 . 1 . 1 23 23 THR HG21 H 1 1.261 . . . . . . . A 48 THR HG21 . 34510 1 230 . 1 . 1 23 23 THR HG22 H 1 1.261 . . . . . . . A 48 THR HG22 . 34510 1 231 . 1 . 1 23 23 THR HG23 H 1 1.261 . . . . . . . A 48 THR HG23 . 34510 1 232 . 1 . 1 23 23 THR CA C 13 67.261 . . . . . . . A 48 THR CA . 34510 1 233 . 1 . 1 23 23 THR CB C 13 68.327 . . . . . . . A 48 THR CB . 34510 1 234 . 1 . 1 23 23 THR CG2 C 13 19.375 . . . . . . . A 48 THR CG2 . 34510 1 235 . 1 . 1 24 24 LEU H H 1 8.287 . . . . . . . A 49 LEU H . 34510 1 236 . 1 . 1 24 24 LEU HA H 1 4.112 . . . . . . . A 49 LEU HA . 34510 1 237 . 1 . 1 24 24 LEU HB2 H 1 1.564 . . . . . . . A 49 LEU HB2 . 34510 1 238 . 1 . 1 24 24 LEU HB3 H 1 2.084 . . . . . . . A 49 LEU HB3 . 34510 1 239 . 1 . 1 24 24 LEU HG H 1 1.942 . . . . . . . A 49 LEU HG . 34510 1 240 . 1 . 1 24 24 LEU HD11 H 1 0.906 . . . . . . . A 49 LEU HD11 . 34510 1 241 . 1 . 1 24 24 LEU HD12 H 1 0.906 . . . . . . . A 49 LEU HD12 . 34510 1 242 . 1 . 1 24 24 LEU HD13 H 1 0.906 . . . . . . . A 49 LEU HD13 . 34510 1 243 . 1 . 1 24 24 LEU CA C 13 58.014 . . . . . . . A 49 LEU CA . 34510 1 244 . 1 . 1 24 24 LEU CB C 13 41.108 . . . . . . . A 49 LEU CB . 34510 1 245 . 1 . 1 24 24 LEU CG C 13 25.996 . . . . . . . A 49 LEU CG . 34510 1 246 . 1 . 1 24 24 LEU CD1 C 13 23.825 . . . . . . . A 49 LEU CD1 . 34510 1 247 . 1 . 1 25 25 VAL H H 1 8.594 . . . . . . . A 50 VAL H . 34510 1 248 . 1 . 1 25 25 VAL HA H 1 3.605 . . . . . . . A 50 VAL HA . 34510 1 249 . 1 . 1 25 25 VAL HB H 1 2.329 . . . . . . . A 50 VAL HB . 34510 1 250 . 1 . 1 25 25 VAL HG11 H 1 1.102 . . . . . . . A 50 VAL HG11 . 34510 1 251 . 1 . 1 25 25 VAL HG12 H 1 1.102 . . . . . . . A 50 VAL HG12 . 34510 1 252 . 1 . 1 25 25 VAL HG13 H 1 1.102 . . . . . . . A 50 VAL HG13 . 34510 1 253 . 1 . 1 25 25 VAL HG21 H 1 0.952 . . . . . . . A 50 VAL HG21 . 34510 1 254 . 1 . 1 25 25 VAL HG22 H 1 0.952 . . . . . . . A 50 VAL HG22 . 34510 1 255 . 1 . 1 25 25 VAL HG23 H 1 0.952 . . . . . . . A 50 VAL HG23 . 34510 1 256 . 1 . 1 25 25 VAL CA C 13 66.590 . . . . . . . A 50 VAL CA . 34510 1 257 . 1 . 1 25 25 VAL CB C 13 30.855 . . . . . . . A 50 VAL CB . 34510 1 258 . 1 . 1 25 25 VAL CG1 C 13 21.188 . . . . . . . A 50 VAL CG1 . 34510 1 259 . 1 . 1 25 25 VAL CG2 C 13 19.992 . . . . . . . A 50 VAL CG2 . 34510 1 260 . 1 . 1 26 26 MET H H 1 8.519 . . . . . . . A 51 MET H . 34510 1 261 . 1 . 1 26 26 MET HA H 1 4.204 . . . . . . . A 51 MET HA . 34510 1 262 . 1 . 1 26 26 MET HB2 H 1 2.427 . . . . . . . A 51 MET HB2 . 34510 1 263 . 1 . 1 26 26 MET HB3 H 1 2.112 . . . . . . . A 51 MET HB3 . 34510 1 264 . 1 . 1 26 26 MET HG2 H 1 2.803 . . . . . . . A 51 MET HG2 . 34510 1 265 . 1 . 1 26 26 MET HG3 H 1 2.675 . . . . . . . A 51 MET HG3 . 34510 1 266 . 1 . 1 26 26 MET CA C 13 58.048 . . . . . . . A 51 MET CA . 34510 1 267 . 1 . 1 26 26 MET CB C 13 31.021 . . . . . . . A 51 MET CB . 34510 1 268 . 1 . 1 26 26 MET CG C 13 31.923 . . . . . . . A 51 MET CG . 34510 1 269 . 1 . 1 27 27 LEU H H 1 8.542 . . . . . . . A 52 LEU H . 34510 1 270 . 1 . 1 27 27 LEU HA H 1 4.144 . . . . . . . A 52 LEU HA . 34510 1 271 . 1 . 1 27 27 LEU HB2 H 1 2.025 . . . . . . . A 52 LEU HB2 . 34510 1 272 . 1 . 1 27 27 LEU HB3 H 1 1.567 . . . . . . . A 52 LEU HB3 . 34510 1 273 . 1 . 1 27 27 LEU HG H 1 1.939 . . . . . . . A 52 LEU HG . 34510 1 274 . 1 . 1 27 27 LEU HD11 H 1 0.900 . . . . . . . A 52 LEU HD11 . 34510 1 275 . 1 . 1 27 27 LEU HD12 H 1 0.900 . . . . . . . A 52 LEU HD12 . 34510 1 276 . 1 . 1 27 27 LEU HD13 H 1 0.900 . . . . . . . A 52 LEU HD13 . 34510 1 277 . 1 . 1 27 27 LEU CA C 13 57.162 . . . . . . . A 52 LEU CA . 34510 1 278 . 1 . 1 27 27 LEU CB C 13 41.364 . . . . . . . A 52 LEU CB . 34510 1 279 . 1 . 1 27 27 LEU CG C 13 25.996 . . . . . . . A 52 LEU CG . 34510 1 280 . 1 . 1 27 27 LEU CD1 C 13 23.825 . . . . . . . A 52 LEU CD1 . 34510 1 281 . 1 . 1 28 28 LYS H H 1 8.217 . . . . . . . A 53 LYS H . 34510 1 282 . 1 . 1 28 28 LYS HA H 1 4.130 . . . . . . . A 53 LYS HA . 34510 1 283 . 1 . 1 28 28 LYS HB2 H 1 2.081 . . . . . . . A 53 LYS HB2 . 34510 1 284 . 1 . 1 28 28 LYS HB3 H 1 1.990 . . . . . . . A 53 LYS HB3 . 34510 1 285 . 1 . 1 28 28 LYS HD2 H 1 1.718 . . . . . . . A 53 LYS HD2 . 34510 1 286 . 1 . 1 28 28 LYS HD3 H 1 1.718 . . . . . . . A 53 LYS HD3 . 34510 1 287 . 1 . 1 28 28 LYS CA C 13 57.637 . . . . . . . A 53 LYS CA . 34510 1 288 . 1 . 1 28 28 LYS CB C 13 31.293 . . . . . . . A 53 LYS CB . 34510 1 289 . 1 . 1 28 28 LYS CD C 13 28.168 . . . . . . . A 53 LYS CD . 34510 1 290 . 1 . 1 29 29 LYS H H 1 8.252 . . . . . . . A 54 LYS H . 34510 1 291 . 1 . 1 29 29 LYS HA H 1 4.188 . . . . . . . A 54 LYS HA . 34510 1 292 . 1 . 1 29 29 LYS HB2 H 1 1.999 . . . . . . . A 54 LYS HB2 . 34510 1 293 . 1 . 1 29 29 LYS HB3 H 1 1.960 . . . . . . . A 54 LYS HB3 . 34510 1 294 . 1 . 1 29 29 LYS HD2 H 1 1.716 . . . . . . . A 54 LYS HD2 . 34510 1 295 . 1 . 1 29 29 LYS HD3 H 1 1.716 . . . . . . . A 54 LYS HD3 . 34510 1 296 . 1 . 1 29 29 LYS CA C 13 57.242 . . . . . . . A 54 LYS CA . 34510 1 297 . 1 . 1 29 29 LYS CB C 13 31.702 . . . . . . . A 54 LYS CB . 34510 1 298 . 1 . 1 29 29 LYS CD C 13 28.168 . . . . . . . A 54 LYS CD . 34510 1 299 . 1 . 1 30 30 LYS H H 1 8.000 . . . . . . . A 55 LYS H . 34510 1 300 . 1 . 1 30 30 LYS HA H 1 4.227 . . . . . . . A 55 LYS HA . 34510 1 301 . 1 . 1 30 30 LYS HB2 H 1 1.954 . . . . . . . A 55 LYS HB2 . 34510 1 302 . 1 . 1 30 30 LYS HB3 H 1 1.952 . . . . . . . A 55 LYS HB3 . 34510 1 303 . 1 . 1 30 30 LYS HD2 H 1 1.723 . . . . . . . A 55 LYS HD2 . 34510 1 304 . 1 . 1 30 30 LYS HD3 H 1 1.721 . . . . . . . A 55 LYS HD3 . 34510 1 305 . 1 . 1 30 30 LYS HZ1 H 1 7.259 . . . . . . . A 55 LYS HZ1 . 34510 1 306 . 1 . 1 30 30 LYS HZ2 H 1 7.259 . . . . . . . A 55 LYS HZ2 . 34510 1 307 . 1 . 1 30 30 LYS HZ3 H 1 7.259 . . . . . . . A 55 LYS HZ3 . 34510 1 308 . 1 . 1 30 30 LYS CA C 13 56.206 . . . . . . . A 55 LYS CA . 34510 1 309 . 1 . 1 30 30 LYS CB C 13 32.018 . . . . . . . A 55 LYS CB . 34510 1 310 . 1 . 1 30 30 LYS CD C 13 28.168 . . . . . . . A 55 LYS CD . 34510 1 stop_ save_