################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25548 _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 . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 25548 1 2 '3D CBCA(CO)NH' 1 $sample_1 isotropic 25548 1 3 '3D HNCO' 1 $sample_1 isotropic 25548 1 4 '3D HNCACB' 1 $sample_1 isotropic 25548 1 6 '3D C(CO)NH' 1 $sample_1 isotropic 25548 1 7 '3D HCCH-TOCSY' 1 $sample_1 isotropic 25548 1 8 '3D HNHA' 1 $sample_1 isotropic 25548 1 11 '3D H(CCO)NH' 1 $sample_1 isotropic 25548 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 2 2 MET HA H 1 4.275 0.000 . . . . . A 2 MET HA . 25548 1 2 . 1 1 2 2 MET HB2 H 1 1.755 0.000 . . . . . A 2 MET HB2 . 25548 1 3 . 1 1 2 2 MET HB3 H 1 1.755 0.000 . . . . . A 2 MET HB3 . 25548 1 4 . 1 1 2 2 MET HG2 H 1 2.306 0.000 . . . . . A 2 MET HG2 . 25548 1 5 . 1 1 2 2 MET HG3 H 1 2.288 0.000 . . . . . A 2 MET HG3 . 25548 1 6 . 1 1 2 2 MET C C 13 175.533 0.000 . . . . . A 2 MET C . 25548 1 7 . 1 1 2 2 MET CA C 13 57.589 0.037 . . . . . A 2 MET CA . 25548 1 8 . 1 1 2 2 MET CB C 13 35.224 0.235 . . . . . A 2 MET CB . 25548 1 9 . 1 1 2 2 MET CG C 13 33.982 0.026 . . . . . A 2 MET CG . 25548 1 10 . 1 1 3 3 HIS H H 1 8.147 0.002 . . . . . A 3 HIS H . 25548 1 11 . 1 1 3 3 HIS CA C 13 56.245 0.000 . . . . . A 3 HIS CA . 25548 1 12 . 1 1 3 3 HIS CB C 13 31.960 0.000 . . . . . A 3 HIS CB . 25548 1 13 . 1 1 3 3 HIS N N 15 121.993 0.014 . . . . . A 3 HIS N . 25548 1 14 . 1 1 4 4 PRO HA H 1 4.138 0.000 . . . . . A 4 PRO HA . 25548 1 15 . 1 1 4 4 PRO HB2 H 1 1.655 0.000 . . . . . A 4 PRO HB2 . 25548 1 16 . 1 1 4 4 PRO HB3 H 1 2.038 0.000 . . . . . A 4 PRO HB3 . 25548 1 17 . 1 1 4 4 PRO HG2 H 1 1.724 0.000 . . . . . A 4 PRO HG2 . 25548 1 18 . 1 1 4 4 PRO HG3 H 1 1.724 0.000 . . . . . A 4 PRO HG3 . 25548 1 19 . 1 1 4 4 PRO HD2 H 1 3.285 0.000 . . . . . A 4 PRO HD2 . 25548 1 20 . 1 1 4 4 PRO HD3 H 1 2.959 0.000 . . . . . A 4 PRO HD3 . 25548 1 21 . 1 1 4 4 PRO C C 13 177.913 0.000 . . . . . A 4 PRO C . 25548 1 22 . 1 1 4 4 PRO CA C 13 65.714 0.048 . . . . . A 4 PRO CA . 25548 1 23 . 1 1 4 4 PRO CB C 13 34.256 0.125 . . . . . A 4 PRO CB . 25548 1 24 . 1 1 4 4 PRO CG C 13 29.635 0.011 . . . . . A 4 PRO CG . 25548 1 25 . 1 1 4 4 PRO CD C 13 52.592 0.061 . . . . . A 4 PRO CD . 25548 1 26 . 1 1 5 5 GLY H H 1 8.649 0.001 . . . . . A 5 GLY H . 25548 1 27 . 1 1 5 5 GLY HA2 H 1 3.733 0.000 . . . . . A 5 GLY HA2 . 25548 1 28 . 1 1 5 5 GLY HA3 H 1 3.733 0.000 . . . . . A 5 GLY HA3 . 25548 1 29 . 1 1 5 5 GLY C C 13 174.775 0.000 . . . . . A 5 GLY C . 25548 1 30 . 1 1 5 5 GLY CA C 13 47.686 0.038 . . . . . A 5 GLY CA . 25548 1 31 . 1 1 5 5 GLY N N 15 109.568 0.010 . . . . . A 5 GLY N . 25548 1 32 . 1 1 6 6 HIS H H 1 8.192 0.002 . . . . . A 6 HIS H . 25548 1 33 . 1 1 6 6 HIS HA H 1 4.405 0.000 . . . . . A 6 HIS HA . 25548 1 34 . 1 1 6 6 HIS HB2 H 1 2.895 0.000 . . . . . A 6 HIS HB2 . 25548 1 35 . 1 1 6 6 HIS HB3 H 1 2.895 0.000 . . . . . A 6 HIS HB3 . 25548 1 36 . 1 1 6 6 HIS HD1 H 1 7.750 0.000 . . . . . A 6 HIS HD1 . 25548 1 37 . 1 1 6 6 HIS HE1 H 1 6.825 0.000 . . . . . A 6 HIS HE1 . 25548 1 38 . 1 1 6 6 HIS C C 13 175.517 0.000 . . . . . A 6 HIS C . 25548 1 39 . 1 1 6 6 HIS CA C 13 58.447 0.092 . . . . . A 6 HIS CA . 25548 1 40 . 1 1 6 6 HIS CB C 13 32.588 0.088 . . . . . A 6 HIS CB . 25548 1 41 . 1 1 6 6 HIS CE1 C 13 135.505 0.000 . . . . . A 6 HIS CE1 . 25548 1 42 . 1 1 6 6 HIS N N 15 121.370 0.007 . . . . . A 6 HIS N . 25548 1 43 . 1 1 7 7 LEU H H 1 7.787 0.002 . . . . . A 7 LEU H . 25548 1 44 . 1 1 7 7 LEU HA H 1 4.072 0.000 . . . . . A 7 LEU HA . 25548 1 45 . 1 1 7 7 LEU HB2 H 1 1.203 0.000 . . . . . A 7 LEU HB2 . 25548 1 46 . 1 1 7 7 LEU HB3 H 1 1.360 0.000 . . . . . A 7 LEU HB3 . 25548 1 47 . 1 1 7 7 LEU HG H 1 1.146 0.000 . . . . . A 7 LEU HG . 25548 1 48 . 1 1 7 7 LEU HD11 H 1 0.619 0.000 . . . . . A 7 LEU HD11 . 25548 1 49 . 1 1 7 7 LEU HD12 H 1 0.619 0.000 . . . . . A 7 LEU HD12 . 25548 1 50 . 1 1 7 7 LEU HD13 H 1 0.619 0.000 . . . . . A 7 LEU HD13 . 25548 1 51 . 1 1 7 7 LEU HD21 H 1 0.564 0.000 . . . . . A 7 LEU HD21 . 25548 1 52 . 1 1 7 7 LEU HD22 H 1 0.564 0.000 . . . . . A 7 LEU HD22 . 25548 1 53 . 1 1 7 7 LEU HD23 H 1 0.564 0.000 . . . . . A 7 LEU HD23 . 25548 1 54 . 1 1 7 7 LEU C C 13 177.062 0.000 . . . . . A 7 LEU C . 25548 1 55 . 1 1 7 7 LEU CA C 13 57.159 0.039 . . . . . A 7 LEU CA . 25548 1 56 . 1 1 7 7 LEU CB C 13 44.346 0.056 . . . . . A 7 LEU CB . 25548 1 57 . 1 1 7 7 LEU CG C 13 28.970 0.005 . . . . . A 7 LEU CG . 25548 1 58 . 1 1 7 7 LEU CD1 C 13 27.465 0.182 . . . . . A 7 LEU CD1 . 25548 1 59 . 1 1 7 7 LEU CD2 C 13 25.279 0.137 . . . . . A 7 LEU CD2 . 25548 1 60 . 1 1 7 7 LEU N N 15 122.760 0.013 . . . . . A 7 LEU N . 25548 1 61 . 1 1 8 8 LYS H H 1 8.262 0.002 . . . . . A 8 LYS H . 25548 1 62 . 1 1 8 8 LYS HA H 1 4.110 0.000 . . . . . A 8 LYS HA . 25548 1 63 . 1 1 8 8 LYS HB2 H 1 1.586 0.000 . . . . . A 8 LYS HB2 . 25548 1 64 . 1 1 8 8 LYS HB3 H 1 1.586 0.000 . . . . . A 8 LYS HB3 . 25548 1 65 . 1 1 8 8 LYS HG2 H 1 1.219 0.000 . . . . . A 8 LYS HG2 . 25548 1 66 . 1 1 8 8 LYS HG3 H 1 1.219 0.000 . . . . . A 8 LYS HG3 . 25548 1 67 . 1 1 8 8 LYS HD2 H 1 1.474 0.000 . . . . . A 8 LYS HD2 . 25548 1 68 . 1 1 8 8 LYS HD3 H 1 1.474 0.000 . . . . . A 8 LYS HD3 . 25548 1 69 . 1 1 8 8 LYS HE2 H 1 2.763 0.000 . . . . . A 8 LYS HE2 . 25548 1 70 . 1 1 8 8 LYS HE3 H 1 2.763 0.000 . . . . . A 8 LYS HE3 . 25548 1 71 . 1 1 8 8 LYS C C 13 177.223 0.000 . . . . . A 8 LYS C . 25548 1 72 . 1 1 8 8 LYS CA C 13 58.360 0.076 . . . . . A 8 LYS CA . 25548 1 73 . 1 1 8 8 LYS CB C 13 35.454 0.096 . . . . . A 8 LYS CB . 25548 1 74 . 1 1 8 8 LYS CG C 13 26.925 0.066 . . . . . A 8 LYS CG . 25548 1 75 . 1 1 8 8 LYS CD C 13 31.150 0.013 . . . . . A 8 LYS CD . 25548 1 76 . 1 1 8 8 LYS CE C 13 44.340 0.017 . . . . . A 8 LYS CE . 25548 1 77 . 1 1 8 8 LYS N N 15 121.567 0.016 . . . . . A 8 LYS N . 25548 1 78 . 1 1 9 9 GLY H H 1 8.415 0.002 . . . . . A 9 GLY H . 25548 1 79 . 1 1 9 9 GLY HA2 H 1 3.693 0.000 . . . . . A 9 GLY HA2 . 25548 1 80 . 1 1 9 9 GLY HA3 H 1 3.693 0.000 . . . . . A 9 GLY HA3 . 25548 1 81 . 1 1 9 9 GLY C C 13 174.269 0.000 . . . . . A 9 GLY C . 25548 1 82 . 1 1 9 9 GLY CA C 13 47.678 0.101 . . . . . A 9 GLY CA . 25548 1 83 . 1 1 9 9 GLY N N 15 110.184 0.017 . . . . . A 9 GLY N . 25548 1 84 . 1 1 10 10 ARG H H 1 7.911 0.002 . . . . . A 10 ARG H . 25548 1 85 . 1 1 10 10 ARG HA H 1 4.072 0.000 . . . . . A 10 ARG HA . 25548 1 86 . 1 1 10 10 ARG HB2 H 1 1.629 0.000 . . . . . A 10 ARG HB2 . 25548 1 87 . 1 1 10 10 ARG HB3 H 1 1.629 0.000 . . . . . A 10 ARG HB3 . 25548 1 88 . 1 1 10 10 ARG HG2 H 1 1.376 0.000 . . . . . A 10 ARG HG2 . 25548 1 89 . 1 1 10 10 ARG HG3 H 1 1.376 0.000 . . . . . A 10 ARG HG3 . 25548 1 90 . 1 1 10 10 ARG HD2 H 1 2.907 0.000 . . . . . A 10 ARG HD2 . 25548 1 91 . 1 1 10 10 ARG HD3 H 1 2.907 0.000 . . . . . A 10 ARG HD3 . 25548 1 92 . 1 1 10 10 ARG C C 13 176.625 0.000 . . . . . A 10 ARG C . 25548 1 93 . 1 1 10 10 ARG CA C 13 58.519 0.093 . . . . . A 10 ARG CA . 25548 1 94 . 1 1 10 10 ARG CB C 13 32.665 0.094 . . . . . A 10 ARG CB . 25548 1 95 . 1 1 10 10 ARG CG C 13 29.316 0.089 . . . . . A 10 ARG CG . 25548 1 96 . 1 1 10 10 ARG CD C 13 45.468 0.069 . . . . . A 10 ARG CD . 25548 1 97 . 1 1 10 10 ARG N N 15 118.255 0.015 . . . . . A 10 ARG N . 25548 1 98 . 1 1 11 11 GLU H H 1 8.288 0.002 . . . . . A 11 GLU H . 25548 1 99 . 1 1 11 11 GLU HA H 1 4.021 0.000 . . . . . A 11 GLU HA . 25548 1 100 . 1 1 11 11 GLU HB2 H 1 1.782 0.000 . . . . . A 11 GLU HB2 . 25548 1 101 . 1 1 11 11 GLU HB3 H 1 1.816 0.000 . . . . . A 11 GLU HB3 . 25548 1 102 . 1 1 11 11 GLU HG2 H 1 2.088 0.000 . . . . . A 11 GLU HG2 . 25548 1 103 . 1 1 11 11 GLU HG3 H 1 2.039 0.000 . . . . . A 11 GLU HG3 . 25548 1 104 . 1 1 11 11 GLU C C 13 177.107 0.000 . . . . . A 11 GLU C . 25548 1 105 . 1 1 11 11 GLU CA C 13 59.045 0.058 . . . . . A 11 GLU CA . 25548 1 106 . 1 1 11 11 GLU CB C 13 32.094 0.061 . . . . . A 11 GLU CB . 25548 1 107 . 1 1 11 11 GLU CG C 13 38.470 0.013 . . . . . A 11 GLU CG . 25548 1 108 . 1 1 11 11 GLU N N 15 120.928 0.012 . . . . . A 11 GLU N . 25548 1 109 . 1 1 12 12 ILE H H 1 7.881 0.002 . . . . . A 12 ILE H . 25548 1 110 . 1 1 12 12 ILE HA H 1 3.763 0.000 . . . . . A 12 ILE HA . 25548 1 111 . 1 1 12 12 ILE HB H 1 1.616 0.000 . . . . . A 12 ILE HB . 25548 1 112 . 1 1 12 12 ILE HG13 H 1 0.808 0.000 . . . . . A 12 ILE HG13 . 25548 1 113 . 1 1 12 12 ILE C C 13 176.972 0.000 . . . . . A 12 ILE C . 25548 1 114 . 1 1 12 12 ILE CA C 13 64.453 0.046 . . . . . A 12 ILE CA . 25548 1 115 . 1 1 12 12 ILE CB C 13 40.467 0.049 . . . . . A 12 ILE CB . 25548 1 116 . 1 1 12 12 ILE CG1 C 13 30.189 0.225 . . . . . A 12 ILE CG1 . 25548 1 117 . 1 1 12 12 ILE CG2 C 13 19.591 0.061 . . . . . A 12 ILE CG2 . 25548 1 118 . 1 1 12 12 ILE CD1 C 13 15.422 0.001 . . . . . A 12 ILE CD1 . 25548 1 119 . 1 1 12 12 ILE N N 15 121.246 0.019 . . . . . A 12 ILE N . 25548 1 120 . 1 1 13 13 GLY H H 1 8.155 0.002 . . . . . A 13 GLY H . 25548 1 121 . 1 1 13 13 GLY HA2 H 1 3.693 0.000 . . . . . A 13 GLY HA2 . 25548 1 122 . 1 1 13 13 GLY HA3 H 1 3.693 0.000 . . . . . A 13 GLY HA3 . 25548 1 123 . 1 1 13 13 GLY C C 13 174.855 0.000 . . . . . A 13 GLY C . 25548 1 124 . 1 1 13 13 GLY CA C 13 47.788 0.065 . . . . . A 13 GLY CA . 25548 1 125 . 1 1 13 13 GLY N N 15 111.012 0.012 . . . . . A 13 GLY N . 25548 1 126 . 1 1 14 14 MET H H 1 7.833 0.002 . . . . . A 14 MET H . 25548 1 127 . 1 1 14 14 MET HA H 1 4.151 0.000 . . . . . A 14 MET HA . 25548 1 128 . 1 1 14 14 MET HB2 H 1 2.237 0.000 . . . . . A 14 MET HB2 . 25548 1 129 . 1 1 14 14 MET HB3 H 1 2.237 0.000 . . . . . A 14 MET HB3 . 25548 1 130 . 1 1 14 14 MET HG2 H 1 2.190 0.000 . . . . . A 14 MET HG2 . 25548 1 131 . 1 1 14 14 MET HG3 H 1 2.190 0.000 . . . . . A 14 MET HG3 . 25548 1 132 . 1 1 14 14 MET C C 13 176.375 0.000 . . . . . A 14 MET C . 25548 1 133 . 1 1 14 14 MET CA C 13 58.087 0.045 . . . . . A 14 MET CA . 25548 1 134 . 1 1 14 14 MET CB C 13 34.595 0.067 . . . . . A 14 MET CB . 25548 1 135 . 1 1 14 14 MET CG C 13 33.756 0.214 . . . . . A 14 MET CG . 25548 1 136 . 1 1 14 14 MET N N 15 119.414 0.018 . . . . . A 14 MET N . 25548 1 137 . 1 1 15 15 TRP H H 1 7.870 0.002 . . . . . A 15 TRP H . 25548 1 138 . 1 1 15 15 TRP HA H 1 4.236 0.000 . . . . . A 15 TRP HA . 25548 1 139 . 1 1 15 15 TRP HB2 H 1 2.969 0.000 . . . . . A 15 TRP HB2 . 25548 1 140 . 1 1 15 15 TRP HB3 H 1 2.991 0.000 . . . . . A 15 TRP HB3 . 25548 1 141 . 1 1 15 15 TRP HD1 H 1 6.901 0.000 . . . . . A 15 TRP HD1 . 25548 1 142 . 1 1 15 15 TRP HE3 H 1 7.242 0.000 . . . . . A 15 TRP HE3 . 25548 1 143 . 1 1 15 15 TRP C C 13 176.189 0.000 . . . . . A 15 TRP C . 25548 1 144 . 1 1 15 15 TRP CA C 13 60.442 0.067 . . . . . A 15 TRP CA . 25548 1 145 . 1 1 15 15 TRP CB C 13 31.399 0.061 . . . . . A 15 TRP CB . 25548 1 146 . 1 1 15 15 TRP CD1 C 13 128.915 0.000 . . . . . A 15 TRP CD1 . 25548 1 147 . 1 1 15 15 TRP CE3 C 13 116.730 0.000 . . . . . A 15 TRP CE3 . 25548 1 148 . 1 1 15 15 TRP N N 15 121.827 0.014 . . . . . A 15 TRP N . 25548 1 149 . 1 1 16 16 TYR H H 1 7.369 0.002 . . . . . A 16 TYR H . 25548 1 150 . 1 1 16 16 TYR HA H 1 4.071 0.000 . . . . . A 16 TYR HA . 25548 1 151 . 1 1 16 16 TYR HB2 H 1 2.538 0.000 . . . . . A 16 TYR HB2 . 25548 1 152 . 1 1 16 16 TYR HB3 H 1 2.657 0.000 . . . . . A 16 TYR HB3 . 25548 1 153 . 1 1 16 16 TYR HD1 H 1 6.802 0.000 . . . . . A 16 TYR HD1 . 25548 1 154 . 1 1 16 16 TYR HD2 H 1 6.802 0.000 . . . . . A 16 TYR HD2 . 25548 1 155 . 1 1 16 16 TYR HE1 H 1 6.592 0.000 . . . . . A 16 TYR HE1 . 25548 1 156 . 1 1 16 16 TYR HE2 H 1 6.592 0.000 . . . . . A 16 TYR HE2 . 25548 1 157 . 1 1 16 16 TYR C C 13 175.244 0.000 . . . . . A 16 TYR C . 25548 1 158 . 1 1 16 16 TYR CA C 13 60.102 0.025 . . . . . A 16 TYR CA . 25548 1 159 . 1 1 16 16 TYR CB C 13 41.000 0.028 . . . . . A 16 TYR CB . 25548 1 160 . 1 1 16 16 TYR N N 15 119.868 0.019 . . . . . A 16 TYR N . 25548 1 161 . 1 1 17 17 ALA H H 1 7.708 0.001 . . . . . A 17 ALA H . 25548 1 162 . 1 1 17 17 ALA HA H 1 3.917 0.000 . . . . . A 17 ALA HA . 25548 1 163 . 1 1 17 17 ALA HB1 H 1 1.121 0.000 . . . . . A 17 ALA HB1 . 25548 1 164 . 1 1 17 17 ALA HB2 H 1 1.121 0.000 . . . . . A 17 ALA HB2 . 25548 1 165 . 1 1 17 17 ALA HB3 H 1 1.121 0.000 . . . . . A 17 ALA HB3 . 25548 1 166 . 1 1 17 17 ALA C C 13 177.410 0.000 . . . . . A 17 ALA C . 25548 1 167 . 1 1 17 17 ALA CA C 13 54.594 0.038 . . . . . A 17 ALA CA . 25548 1 168 . 1 1 17 17 ALA CB C 13 21.282 0.101 . . . . . A 17 ALA CB . 25548 1 169 . 1 1 17 17 ALA N N 15 124.210 0.012 . . . . . A 17 ALA N . 25548 1 170 . 1 1 18 18 LYS H H 1 7.830 0.002 . . . . . A 18 LYS H . 25548 1 171 . 1 1 18 18 LYS HA H 1 4.019 0.000 . . . . . A 18 LYS HA . 25548 1 172 . 1 1 18 18 LYS HB2 H 1 1.563 0.000 . . . . . A 18 LYS HB2 . 25548 1 173 . 1 1 18 18 LYS HB3 H 1 1.563 0.000 . . . . . A 18 LYS HB3 . 25548 1 174 . 1 1 18 18 LYS HG2 H 1 1.186 0.000 . . . . . A 18 LYS HG2 . 25548 1 175 . 1 1 18 18 LYS HG3 H 1 1.186 0.000 . . . . . A 18 LYS HG3 . 25548 1 176 . 1 1 18 18 LYS HD2 H 1 1.454 0.000 . . . . . A 18 LYS HD2 . 25548 1 177 . 1 1 18 18 LYS HD3 H 1 1.454 0.000 . . . . . A 18 LYS HD3 . 25548 1 178 . 1 1 18 18 LYS HE2 H 1 2.743 0.000 . . . . . A 18 LYS HE2 . 25548 1 179 . 1 1 18 18 LYS HE3 H 1 2.743 0.000 . . . . . A 18 LYS HE3 . 25548 1 180 . 1 1 18 18 LYS C C 13 176.438 0.000 . . . . . A 18 LYS C . 25548 1 181 . 1 1 18 18 LYS CA C 13 58.436 0.142 . . . . . A 18 LYS CA . 25548 1 182 . 1 1 18 18 LYS CB C 13 35.150 0.069 . . . . . A 18 LYS CB . 25548 1 183 . 1 1 18 18 LYS CG C 13 26.933 0.001 . . . . . A 18 LYS CG . 25548 1 184 . 1 1 18 18 LYS CD C 13 31.249 0.000 . . . . . A 18 LYS CD . 25548 1 185 . 1 1 18 18 LYS CE C 13 44.278 0.034 . . . . . A 18 LYS CE . 25548 1 186 . 1 1 18 18 LYS N N 15 120.235 0.014 . . . . . A 18 LYS N . 25548 1 187 . 1 1 19 19 LYS H H 1 8.137 0.002 . . . . . A 19 LYS H . 25548 1 188 . 1 1 19 19 LYS HA H 1 4.031 0.000 . . . . . A 19 LYS HA . 25548 1 189 . 1 1 19 19 LYS HB2 H 1 1.600 0.000 . . . . . A 19 LYS HB2 . 25548 1 190 . 1 1 19 19 LYS HB3 H 1 1.600 0.000 . . . . . A 19 LYS HB3 . 25548 1 191 . 1 1 19 19 LYS HG2 H 1 1.193 0.000 . . . . . A 19 LYS HG2 . 25548 1 192 . 1 1 19 19 LYS HG3 H 1 1.193 0.000 . . . . . A 19 LYS HG3 . 25548 1 193 . 1 1 19 19 LYS HD2 H 1 1.447 0.000 . . . . . A 19 LYS HD2 . 25548 1 194 . 1 1 19 19 LYS HD3 H 1 1.447 0.000 . . . . . A 19 LYS HD3 . 25548 1 195 . 1 1 19 19 LYS HE2 H 1 2.743 0.000 . . . . . A 19 LYS HE2 . 25548 1 196 . 1 1 19 19 LYS HE3 H 1 2.743 0.000 . . . . . A 19 LYS HE3 . 25548 1 197 . 1 1 19 19 LYS C C 13 175.744 0.000 . . . . . A 19 LYS C . 25548 1 198 . 1 1 19 19 LYS CA C 13 58.570 0.087 . . . . . A 19 LYS CA . 25548 1 199 . 1 1 19 19 LYS CB C 13 34.929 0.022 . . . . . A 19 LYS CB . 25548 1 200 . 1 1 19 19 LYS CG C 13 26.737 0.002 . . . . . A 19 LYS CG . 25548 1 201 . 1 1 19 19 LYS CD C 13 31.166 0.055 . . . . . A 19 LYS CD . 25548 1 202 . 1 1 19 19 LYS CE C 13 44.237 0.075 . . . . . A 19 LYS CE . 25548 1 203 . 1 1 19 19 LYS N N 15 123.625 0.011 . . . . . A 19 LYS N . 25548 1 204 . 1 1 20 20 GLN H H 1 7.874 0.002 . . . . . A 20 GLN H . 25548 1 205 . 1 1 20 20 GLN CA C 13 59.535 0.000 . . . . . A 20 GLN CA . 25548 1 206 . 1 1 20 20 GLN CB C 13 32.413 0.000 . . . . . A 20 GLN CB . 25548 1 207 . 1 1 20 20 GLN N N 15 126.996 0.013 . . . . . A 20 GLN N . 25548 1 stop_ save_