################################### # 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 30190 _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 $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 '1D 1H' . . . 30190 1 2 '2D 1H-1H TOCSY' . . . 30190 1 3 '2D 1H-1H NOESY' . . . 30190 1 4 '2D 1H-15N HSQC' . . . 30190 1 5 '2D 1H-13C HSQC' . . . 30190 1 6 '1D 1H' . . . 30190 1 7 '2D 1H-1H TOCSY' . . . 30190 1 8 '1D 1H' . . . 30190 1 9 '2D 1H-1H NOESY' . . . 30190 1 10 '2D 1H-1H TOCSY' . . . 30190 1 11 '2D E.COSY' . . . 30190 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 CYS H H 1 8.546 0.003 . . . . . A 2 CYS H . 30190 1 2 . 1 1 2 2 CYS HA H 1 5.036 0.004 . . . . . A 2 CYS HA . 30190 1 3 . 1 1 2 2 CYS HB2 H 1 3.179 0.010 . . . . . A 2 CYS HB2 . 30190 1 4 . 1 1 2 2 CYS HB3 H 1 3.296 0.005 . . . . . A 2 CYS HB3 . 30190 1 5 . 1 1 2 2 CYS CA C 13 54.651 0.000 . . . . . A 2 CYS CA . 30190 1 6 . 1 1 2 2 CYS CB C 13 44.239 0.008 . . . . . A 2 CYS CB . 30190 1 7 . 1 1 3 3 LEU H H 1 8.776 0.003 . . . . . A 3 LEU H . 30190 1 8 . 1 1 3 3 LEU HA H 1 4.349 0.002 . . . . . A 3 LEU HA . 30190 1 9 . 1 1 3 3 LEU HB2 H 1 1.373 0.003 . . . . . A 3 LEU HB2 . 30190 1 10 . 1 1 3 3 LEU HB3 H 1 1.749 0.005 . . . . . A 3 LEU HB3 . 30190 1 11 . 1 1 3 3 LEU HG H 1 1.565 0.004 . . . . . A 3 LEU HG . 30190 1 12 . 1 1 3 3 LEU HD11 H 1 0.947 0.002 . . . . . A 3 LEU HD11 . 30190 1 13 . 1 1 3 3 LEU HD12 H 1 0.947 0.002 . . . . . A 3 LEU HD12 . 30190 1 14 . 1 1 3 3 LEU HD13 H 1 0.947 0.002 . . . . . A 3 LEU HD13 . 30190 1 15 . 1 1 3 3 LEU HD21 H 1 0.947 0.002 . . . . . A 3 LEU HD21 . 30190 1 16 . 1 1 3 3 LEU HD22 H 1 0.947 0.002 . . . . . A 3 LEU HD22 . 30190 1 17 . 1 1 3 3 LEU HD23 H 1 0.947 0.002 . . . . . A 3 LEU HD23 . 30190 1 18 . 1 1 3 3 LEU CA C 13 54.436 0.000 . . . . . A 3 LEU CA . 30190 1 19 . 1 1 3 3 LEU CB C 13 44.629 0.001 . . . . . A 3 LEU CB . 30190 1 20 . 1 1 3 3 LEU CG C 13 26.174 0.000 . . . . . A 3 LEU CG . 30190 1 21 . 1 1 3 3 LEU CD1 C 13 26.153 0.000 . . . . . A 3 LEU CD1 . 30190 1 22 . 1 1 3 3 LEU CD2 C 13 26.153 0.000 . . . . . A 3 LEU CD2 . 30190 1 23 . 1 1 3 3 LEU N N 15 121.999 0.000 . . . . . A 3 LEU N . 30190 1 24 . 1 1 4 4 GLY H H 1 7.914 0.005 . . . . . A 4 GLY H . 30190 1 25 . 1 1 4 4 GLY HA2 H 1 4.019 0.001 . . . . . A 4 GLY HA2 . 30190 1 26 . 1 1 4 4 GLY HA3 H 1 3.527 0.005 . . . . . A 4 GLY HA3 . 30190 1 27 . 1 1 4 4 GLY CA C 13 42.879 0.015 . . . . . A 4 GLY CA . 30190 1 28 . 1 1 4 4 GLY N N 15 107.538 0.000 . . . . . A 4 GLY N . 30190 1 29 . 1 1 5 5 ILE H H 1 7.755 0.004 . . . . . A 5 ILE H . 30190 1 30 . 1 1 5 5 ILE HA H 1 3.100 0.004 . . . . . A 5 ILE HA . 30190 1 31 . 1 1 5 5 ILE HB H 1 1.107 0.006 . . . . . A 5 ILE HB . 30190 1 32 . 1 1 5 5 ILE HG12 H 1 0.731 0.005 . . . . . A 5 ILE HG12 . 30190 1 33 . 1 1 5 5 ILE HG13 H 1 0.735 0.006 . . . . . A 5 ILE HG13 . 30190 1 34 . 1 1 5 5 ILE HG21 H 1 0.549 0.006 . . . . . A 5 ILE HG21 . 30190 1 35 . 1 1 5 5 ILE HG22 H 1 0.549 0.006 . . . . . A 5 ILE HG22 . 30190 1 36 . 1 1 5 5 ILE HG23 H 1 0.549 0.006 . . . . . A 5 ILE HG23 . 30190 1 37 . 1 1 5 5 ILE HD11 H 1 -0.189 0.008 . . . . . A 5 ILE HD11 . 30190 1 38 . 1 1 5 5 ILE HD12 H 1 -0.189 0.008 . . . . . A 5 ILE HD12 . 30190 1 39 . 1 1 5 5 ILE HD13 H 1 -0.189 0.008 . . . . . A 5 ILE HD13 . 30190 1 40 . 1 1 5 5 ILE CA C 13 62.101 0.000 . . . . . A 5 ILE CA . 30190 1 41 . 1 1 5 5 ILE CB C 13 38.287 0.000 . . . . . A 5 ILE CB . 30190 1 42 . 1 1 5 5 ILE CG1 C 13 26.331 0.000 . . . . . A 5 ILE CG1 . 30190 1 43 . 1 1 5 5 ILE CG2 C 13 15.377 0.000 . . . . . A 5 ILE CG2 . 30190 1 44 . 1 1 5 5 ILE CD1 C 13 13.112 0.000 . . . . . A 5 ILE CD1 . 30190 1 45 . 1 1 5 5 ILE N N 15 117.552 0.000 . . . . . A 5 ILE N . 30190 1 46 . 1 1 6 6 TRP H H 1 8.280 0.003 . . . . . A 6 TRP H . 30190 1 47 . 1 1 6 6 TRP HA H 1 3.933 0.004 . . . . . A 6 TRP HA . 30190 1 48 . 1 1 6 6 TRP HB2 H 1 3.014 0.003 . . . . . A 6 TRP HB2 . 30190 1 49 . 1 1 6 6 TRP HB3 H 1 3.393 0.005 . . . . . A 6 TRP HB3 . 30190 1 50 . 1 1 6 6 TRP HD1 H 1 6.799 0.003 . . . . . A 6 TRP HD1 . 30190 1 51 . 1 1 6 6 TRP HE1 H 1 10.007 0.003 . . . . . A 6 TRP HE1 . 30190 1 52 . 1 1 6 6 TRP HE3 H 1 6.569 0.010 . . . . . A 6 TRP HE3 . 30190 1 53 . 1 1 6 6 TRP HZ2 H 1 7.449 0.003 . . . . . A 6 TRP HZ2 . 30190 1 54 . 1 1 6 6 TRP HZ3 H 1 6.977 0.008 . . . . . A 6 TRP HZ3 . 30190 1 55 . 1 1 6 6 TRP HH2 H 1 7.210 0.001 . . . . . A 6 TRP HH2 . 30190 1 56 . 1 1 6 6 TRP CA C 13 58.429 0.000 . . . . . A 6 TRP CA . 30190 1 57 . 1 1 6 6 TRP CB C 13 27.557 0.005 . . . . . A 6 TRP CB . 30190 1 58 . 1 1 6 6 TRP N N 15 116.811 0.000 . . . . . A 6 TRP N . 30190 1 59 . 1 1 7 7 LYS H H 1 7.632 0.004 . . . . . A 7 LYS H . 30190 1 60 . 1 1 7 7 LYS HA H 1 4.359 0.003 . . . . . A 7 LYS HA . 30190 1 61 . 1 1 7 7 LYS HB2 H 1 1.758 0.005 . . . . . A 7 LYS HB2 . 30190 1 62 . 1 1 7 7 LYS HB3 H 1 2.082 0.005 . . . . . A 7 LYS HB3 . 30190 1 63 . 1 1 7 7 LYS HG2 H 1 1.236 0.006 . . . . . A 7 LYS HG2 . 30190 1 64 . 1 1 7 7 LYS HG3 H 1 1.470 0.006 . . . . . A 7 LYS HG3 . 30190 1 65 . 1 1 7 7 LYS CA C 13 54.895 0.000 . . . . . A 7 LYS CA . 30190 1 66 . 1 1 7 7 LYS CB C 13 32.601 0.002 . . . . . A 7 LYS CB . 30190 1 67 . 1 1 7 7 LYS CG C 13 24.467 0.027 . . . . . A 7 LYS CG . 30190 1 68 . 1 1 7 7 LYS N N 15 119.740 0.000 . . . . . A 7 LYS N . 30190 1 69 . 1 1 8 8 ALA H H 1 8.365 0.002 . . . . . A 8 ALA H . 30190 1 70 . 1 1 8 8 ALA HA H 1 4.841 0.001 . . . . . A 8 ALA HA . 30190 1 71 . 1 1 8 8 ALA HB1 H 1 1.515 0.003 . . . . . A 8 ALA HB1 . 30190 1 72 . 1 1 8 8 ALA HB2 H 1 1.515 0.003 . . . . . A 8 ALA HB2 . 30190 1 73 . 1 1 8 8 ALA HB3 H 1 1.515 0.003 . . . . . A 8 ALA HB3 . 30190 1 74 . 1 1 8 8 ALA CB C 13 18.925 0.000 . . . . . A 8 ALA CB . 30190 1 75 . 1 1 8 8 ALA N N 15 123.863 0.000 . . . . . A 8 ALA N . 30190 1 76 . 1 1 9 9 CYS H H 1 8.334 0.004 . . . . . A 9 CYS H . 30190 1 77 . 1 1 9 9 CYS HA H 1 4.828 0.005 . . . . . A 9 CYS HA . 30190 1 78 . 1 1 9 9 CYS HB2 H 1 2.973 0.003 . . . . . A 9 CYS HB2 . 30190 1 79 . 1 1 9 9 CYS HB3 H 1 3.058 0.005 . . . . . A 9 CYS HB3 . 30190 1 80 . 1 1 9 9 CYS CB C 13 46.489 0.010 . . . . . A 9 CYS CB . 30190 1 81 . 1 1 9 9 CYS N N 15 116.537 0.000 . . . . . A 9 CYS N . 30190 1 82 . 1 1 10 10 ASN H H 1 9.114 0.004 . . . . . A 10 ASN H . 30190 1 83 . 1 1 10 10 ASN HA H 1 5.124 0.003 . . . . . A 10 ASN HA . 30190 1 84 . 1 1 10 10 ASN HB2 H 1 2.754 0.007 . . . . . A 10 ASN HB2 . 30190 1 85 . 1 1 10 10 ASN HB3 H 1 2.995 0.004 . . . . . A 10 ASN HB3 . 30190 1 86 . 1 1 10 10 ASN HD21 H 1 7.741 0.003 . . . . . A 10 ASN HD21 . 30190 1 87 . 1 1 10 10 ASN HD22 H 1 7.099 0.005 . . . . . A 10 ASN HD22 . 30190 1 88 . 1 1 10 10 ASN CA C 13 48.443 0.000 . . . . . A 10 ASN CA . 30190 1 89 . 1 1 10 10 ASN CB C 13 40.200 0.000 . . . . . A 10 ASN CB . 30190 1 90 . 1 1 10 10 ASN N N 15 119.173 0.000 . . . . . A 10 ASN N . 30190 1 91 . 1 1 10 10 ASN ND2 N 15 111.799 0.000 . . . . . A 10 ASN ND2 . 30190 1 92 . 1 1 11 11 PRO HB2 H 1 1.970 0.003 . . . . . A 11 PRO HB2 . 30190 1 93 . 1 1 11 11 PRO HB3 H 1 2.058 0.004 . . . . . A 11 PRO HB3 . 30190 1 94 . 1 1 11 11 PRO HG2 H 1 1.793 0.006 . . . . . A 11 PRO HG2 . 30190 1 95 . 1 1 11 11 PRO HG3 H 1 1.793 0.006 . . . . . A 11 PRO HG3 . 30190 1 96 . 1 1 11 11 PRO HD2 H 1 3.826 0.005 . . . . . A 11 PRO HD2 . 30190 1 97 . 1 1 11 11 PRO HD3 H 1 3.911 0.005 . . . . . A 11 PRO HD3 . 30190 1 98 . 1 1 11 11 PRO CB C 13 31.807 0.000 . . . . . A 11 PRO CB . 30190 1 99 . 1 1 11 11 PRO CG C 13 27.529 0.000 . . . . . A 11 PRO CG . 30190 1 100 . 1 1 11 11 PRO CD C 13 50.618 0.037 . . . . . A 11 PRO CD . 30190 1 101 . 1 1 12 12 SER H H 1 7.781 0.003 . . . . . A 12 SER H . 30190 1 102 . 1 1 12 12 SER HA H 1 4.397 0.001 . . . . . A 12 SER HA . 30190 1 103 . 1 1 12 12 SER HB2 H 1 3.794 0.007 . . . . . A 12 SER HB2 . 30190 1 104 . 1 1 12 12 SER HB3 H 1 3.907 0.003 . . . . . A 12 SER HB3 . 30190 1 105 . 1 1 12 12 SER CA C 13 59.363 0.000 . . . . . A 12 SER CA . 30190 1 106 . 1 1 12 12 SER CB C 13 63.294 0.007 . . . . . A 12 SER CB . 30190 1 107 . 1 1 12 12 SER N N 15 110.813 0.000 . . . . . A 12 SER N . 30190 1 108 . 1 1 13 13 ASN H H 1 7.575 0.002 . . . . . A 13 ASN H . 30190 1 109 . 1 1 13 13 ASN HA H 1 4.613 0.008 . . . . . A 13 ASN HA . 30190 1 110 . 1 1 13 13 ASN HB2 H 1 2.611 0.003 . . . . . A 13 ASN HB2 . 30190 1 111 . 1 1 13 13 ASN HB3 H 1 2.611 0.003 . . . . . A 13 ASN HB3 . 30190 1 112 . 1 1 13 13 ASN HD21 H 1 7.507 0.003 . . . . . A 13 ASN HD21 . 30190 1 113 . 1 1 13 13 ASN HD22 H 1 6.801 0.003 . . . . . A 13 ASN HD22 . 30190 1 114 . 1 1 13 13 ASN CA C 13 54.317 0.000 . . . . . A 13 ASN CA . 30190 1 115 . 1 1 13 13 ASN CB C 13 37.532 0.000 . . . . . A 13 ASN CB . 30190 1 116 . 1 1 13 13 ASN N N 15 120.545 0.000 . . . . . A 13 ASN N . 30190 1 117 . 1 1 13 13 ASN ND2 N 15 110.789 0.000 . . . . . A 13 ASN ND2 . 30190 1 118 . 1 1 14 14 ASP H H 1 8.648 0.003 . . . . . A 14 ASP H . 30190 1 119 . 1 1 14 14 ASP HA H 1 4.087 0.004 . . . . . A 14 ASP HA . 30190 1 120 . 1 1 14 14 ASP HB2 H 1 2.472 0.002 . . . . . A 14 ASP HB2 . 30190 1 121 . 1 1 14 14 ASP HB3 H 1 2.995 0.003 . . . . . A 14 ASP HB3 . 30190 1 122 . 1 1 14 14 ASP CA C 13 55.635 0.000 . . . . . A 14 ASP CA . 30190 1 123 . 1 1 14 14 ASP CB C 13 41.383 0.000 . . . . . A 14 ASP CB . 30190 1 124 . 1 1 14 14 ASP N N 15 123.810 0.000 . . . . . A 14 ASP N . 30190 1 125 . 1 1 15 15 GLN H H 1 8.073 0.003 . . . . . A 15 GLN H . 30190 1 126 . 1 1 15 15 GLN HA H 1 4.589 0.003 . . . . . A 15 GLN HA . 30190 1 127 . 1 1 15 15 GLN HB2 H 1 1.745 0.003 . . . . . A 15 GLN HB2 . 30190 1 128 . 1 1 15 15 GLN HB3 H 1 1.743 0.004 . . . . . A 15 GLN HB3 . 30190 1 129 . 1 1 15 15 GLN HG2 H 1 2.317 0.002 . . . . . A 15 GLN HG2 . 30190 1 130 . 1 1 15 15 GLN HG3 H 1 2.395 0.004 . . . . . A 15 GLN HG3 . 30190 1 131 . 1 1 15 15 GLN HE21 H 1 7.080 0.002 . . . . . A 15 GLN HE21 . 30190 1 132 . 1 1 15 15 GLN HE22 H 1 6.832 0.002 . . . . . A 15 GLN HE22 . 30190 1 133 . 1 1 15 15 GLN CA C 13 54.586 0.000 . . . . . A 15 GLN CA . 30190 1 134 . 1 1 15 15 GLN CB C 13 28.322 0.000 . . . . . A 15 GLN CB . 30190 1 135 . 1 1 15 15 GLN CG C 13 33.213 0.003 . . . . . A 15 GLN CG . 30190 1 136 . 1 1 15 15 GLN N N 15 127.071 0.000 . . . . . A 15 GLN N . 30190 1 137 . 1 1 16 16 CYS H H 1 9.302 0.002 . . . . . A 16 CYS H . 30190 1 138 . 1 1 16 16 CYS HA H 1 4.932 0.004 . . . . . A 16 CYS HA . 30190 1 139 . 1 1 16 16 CYS HB2 H 1 2.560 0.005 . . . . . A 16 CYS HB2 . 30190 1 140 . 1 1 16 16 CYS HB3 H 1 2.715 0.005 . . . . . A 16 CYS HB3 . 30190 1 141 . 1 1 16 16 CYS CA C 13 56.454 0.000 . . . . . A 16 CYS CA . 30190 1 142 . 1 1 16 16 CYS CB C 13 38.902 0.009 . . . . . A 16 CYS CB . 30190 1 143 . 1 1 16 16 CYS N N 15 122.577 0.000 . . . . . A 16 CYS N . 30190 1 144 . 1 1 17 17 CYS H H 1 9.264 0.004 . . . . . A 17 CYS H . 30190 1 145 . 1 1 17 17 CYS HA H 1 4.525 0.004 . . . . . A 17 CYS HA . 30190 1 146 . 1 1 17 17 CYS HB2 H 1 2.749 0.009 . . . . . A 17 CYS HB2 . 30190 1 147 . 1 1 17 17 CYS HB3 H 1 3.135 0.003 . . . . . A 17 CYS HB3 . 30190 1 148 . 1 1 17 17 CYS CA C 13 55.648 0.000 . . . . . A 17 CYS CA . 30190 1 149 . 1 1 17 17 CYS CB C 13 41.289 0.029 . . . . . A 17 CYS CB . 30190 1 150 . 1 1 17 17 CYS N N 15 119.442 0.000 . . . . . A 17 CYS N . 30190 1 151 . 1 1 18 18 LYS H H 1 8.889 0.005 . . . . . A 18 LYS H . 30190 1 152 . 1 1 18 18 LYS HA H 1 4.238 0.004 . . . . . A 18 LYS HA . 30190 1 153 . 1 1 18 18 LYS HB2 H 1 1.891 0.006 . . . . . A 18 LYS HB2 . 30190 1 154 . 1 1 18 18 LYS HB3 H 1 1.895 0.003 . . . . . A 18 LYS HB3 . 30190 1 155 . 1 1 18 18 LYS HG2 H 1 1.604 0.026 . . . . . A 18 LYS HG2 . 30190 1 156 . 1 1 18 18 LYS HG3 H 1 1.651 0.005 . . . . . A 18 LYS HG3 . 30190 1 157 . 1 1 18 18 LYS HD2 H 1 1.730 0.002 . . . . . A 18 LYS HD2 . 30190 1 158 . 1 1 18 18 LYS HD3 H 1 1.727 0.007 . . . . . A 18 LYS HD3 . 30190 1 159 . 1 1 18 18 LYS HE2 H 1 3.166 0.015 . . . . . A 18 LYS HE2 . 30190 1 160 . 1 1 18 18 LYS HE3 H 1 3.166 0.015 . . . . . A 18 LYS HE3 . 30190 1 161 . 1 1 18 18 LYS HZ1 H 1 7.181 0.004 . . . . . A 18 LYS HZ1 . 30190 1 162 . 1 1 18 18 LYS HZ2 H 1 7.181 0.004 . . . . . A 18 LYS HZ2 . 30190 1 163 . 1 1 18 18 LYS HZ3 H 1 7.181 0.004 . . . . . A 18 LYS HZ3 . 30190 1 164 . 1 1 18 18 LYS CA C 13 60.712 0.000 . . . . . A 18 LYS CA . 30190 1 165 . 1 1 18 18 LYS CB C 13 31.669 0.000 . . . . . A 18 LYS CB . 30190 1 166 . 1 1 18 18 LYS CG C 13 24.710 0.010 . . . . . A 18 LYS CG . 30190 1 167 . 1 1 18 18 LYS CD C 13 28.331 0.000 . . . . . A 18 LYS CD . 30190 1 168 . 1 1 18 18 LYS N N 15 130.714 0.000 . . . . . A 18 LYS N . 30190 1 169 . 1 1 19 19 SER H H 1 8.954 0.004 . . . . . A 19 SER H . 30190 1 170 . 1 1 19 19 SER HA H 1 4.252 0.007 . . . . . A 19 SER HA . 30190 1 171 . 1 1 19 19 SER HB2 H 1 3.918 0.005 . . . . . A 19 SER HB2 . 30190 1 172 . 1 1 19 19 SER HB3 H 1 3.991 0.003 . . . . . A 19 SER HB3 . 30190 1 173 . 1 1 19 19 SER CA C 13 58.520 0.000 . . . . . A 19 SER CA . 30190 1 174 . 1 1 19 19 SER CB C 13 61.892 0.012 . . . . . A 19 SER CB . 30190 1 175 . 1 1 20 20 SER H H 1 6.783 0.003 . . . . . A 20 SER H . 30190 1 176 . 1 1 20 20 SER HA H 1 4.677 0.004 . . . . . A 20 SER HA . 30190 1 177 . 1 1 20 20 SER HB2 H 1 3.604 0.004 . . . . . A 20 SER HB2 . 30190 1 178 . 1 1 20 20 SER HB3 H 1 4.087 0.006 . . . . . A 20 SER HB3 . 30190 1 179 . 1 1 20 20 SER CA C 13 57.607 0.000 . . . . . A 20 SER CA . 30190 1 180 . 1 1 20 20 SER CB C 13 63.678 0.013 . . . . . A 20 SER CB . 30190 1 181 . 1 1 20 20 SER N N 15 115.727 0.000 . . . . . A 20 SER N . 30190 1 182 . 1 1 21 21 LYS H H 1 7.979 0.002 . . . . . A 21 LYS H . 30190 1 183 . 1 1 21 21 LYS HA H 1 3.843 0.004 . . . . . A 21 LYS HA . 30190 1 184 . 1 1 21 21 LYS HB2 H 1 1.959 0.007 . . . . . A 21 LYS HB2 . 30190 1 185 . 1 1 21 21 LYS HB3 H 1 2.171 0.007 . . . . . A 21 LYS HB3 . 30190 1 186 . 1 1 21 21 LYS HG2 H 1 1.298 0.004 . . . . . A 21 LYS HG2 . 30190 1 187 . 1 1 21 21 LYS HG3 H 1 1.362 0.008 . . . . . A 21 LYS HG3 . 30190 1 188 . 1 1 21 21 LYS HD2 H 1 1.683 0.007 . . . . . A 21 LYS HD2 . 30190 1 189 . 1 1 21 21 LYS HD3 H 1 1.679 0.001 . . . . . A 21 LYS HD3 . 30190 1 190 . 1 1 21 21 LYS CA C 13 57.058 0.000 . . . . . A 21 LYS CA . 30190 1 191 . 1 1 21 21 LYS CB C 13 28.312 0.007 . . . . . A 21 LYS CB . 30190 1 192 . 1 1 21 21 LYS CG C 13 24.983 0.000 . . . . . A 21 LYS CG . 30190 1 193 . 1 1 21 21 LYS N N 15 114.305 0.000 . . . . . A 21 LYS N . 30190 1 194 . 1 1 22 22 LEU H H 1 6.960 0.004 . . . . . A 22 LEU H . 30190 1 195 . 1 1 22 22 LEU HA H 1 5.055 0.005 . . . . . A 22 LEU HA . 30190 1 196 . 1 1 22 22 LEU HB2 H 1 0.737 0.008 . . . . . A 22 LEU HB2 . 30190 1 197 . 1 1 22 22 LEU HB3 H 1 1.699 0.007 . . . . . A 22 LEU HB3 . 30190 1 198 . 1 1 22 22 LEU HG H 1 0.741 0.009 . . . . . A 22 LEU HG . 30190 1 199 . 1 1 22 22 LEU HD11 H 1 1.362 0.007 . . . . . A 22 LEU HD11 . 30190 1 200 . 1 1 22 22 LEU HD12 H 1 1.362 0.007 . . . . . A 22 LEU HD12 . 30190 1 201 . 1 1 22 22 LEU HD13 H 1 1.362 0.007 . . . . . A 22 LEU HD13 . 30190 1 202 . 1 1 22 22 LEU HD21 H 1 0.158 0.006 . . . . . A 22 LEU HD21 . 30190 1 203 . 1 1 22 22 LEU HD22 H 1 0.158 0.006 . . . . . A 22 LEU HD22 . 30190 1 204 . 1 1 22 22 LEU HD23 H 1 0.158 0.006 . . . . . A 22 LEU HD23 . 30190 1 205 . 1 1 22 22 LEU CA C 13 52.790 0.000 . . . . . A 22 LEU CA . 30190 1 206 . 1 1 22 22 LEU CB C 13 45.517 0.007 . . . . . A 22 LEU CB . 30190 1 207 . 1 1 22 22 LEU CG C 13 26.746 0.000 . . . . . A 22 LEU CG . 30190 1 208 . 1 1 22 22 LEU CD1 C 13 24.687 0.000 . . . . . A 22 LEU CD1 . 30190 1 209 . 1 1 22 22 LEU CD2 C 13 23.008 0.000 . . . . . A 22 LEU CD2 . 30190 1 210 . 1 1 22 22 LEU N N 15 114.813 0.000 . . . . . A 22 LEU N . 30190 1 211 . 1 1 23 23 VAL H H 1 8.985 0.008 . . . . . A 23 VAL H . 30190 1 212 . 1 1 23 23 VAL HA H 1 4.280 0.003 . . . . . A 23 VAL HA . 30190 1 213 . 1 1 23 23 VAL HB H 1 1.841 0.006 . . . . . A 23 VAL HB . 30190 1 214 . 1 1 23 23 VAL HG11 H 1 0.840 0.004 . . . . . A 23 VAL HG11 . 30190 1 215 . 1 1 23 23 VAL HG12 H 1 0.840 0.004 . . . . . A 23 VAL HG12 . 30190 1 216 . 1 1 23 23 VAL HG13 H 1 0.840 0.004 . . . . . A 23 VAL HG13 . 30190 1 217 . 1 1 23 23 VAL HG21 H 1 0.755 0.004 . . . . . A 23 VAL HG21 . 30190 1 218 . 1 1 23 23 VAL HG22 H 1 0.755 0.004 . . . . . A 23 VAL HG22 . 30190 1 219 . 1 1 23 23 VAL HG23 H 1 0.755 0.004 . . . . . A 23 VAL HG23 . 30190 1 220 . 1 1 23 23 VAL CA C 13 59.793 0.000 . . . . . A 23 VAL CA . 30190 1 221 . 1 1 23 23 VAL CB C 13 29.934 0.000 . . . . . A 23 VAL CB . 30190 1 222 . 1 1 23 23 VAL CG1 C 13 20.910 0.000 . . . . . A 23 VAL CG1 . 30190 1 223 . 1 1 23 23 VAL CG2 C 13 20.414 0.000 . . . . . A 23 VAL CG2 . 30190 1 224 . 1 1 23 23 VAL N N 15 117.571 0.000 . . . . . A 23 VAL N . 30190 1 225 . 1 1 24 24 CYS H H 1 9.635 0.007 . . . . . A 24 CYS H . 30190 1 226 . 1 1 24 24 CYS HA H 1 4.538 0.004 . . . . . A 24 CYS HA . 30190 1 227 . 1 1 24 24 CYS HB2 H 1 2.531 0.007 . . . . . A 24 CYS HB2 . 30190 1 228 . 1 1 24 24 CYS HB3 H 1 3.137 0.005 . . . . . A 24 CYS HB3 . 30190 1 229 . 1 1 24 24 CYS CA C 13 55.348 0.000 . . . . . A 24 CYS CA . 30190 1 230 . 1 1 24 24 CYS CB C 13 37.958 0.012 . . . . . A 24 CYS CB . 30190 1 231 . 1 1 24 24 CYS N N 15 126.022 0.000 . . . . . A 24 CYS N . 30190 1 232 . 1 1 25 25 SER H H 1 7.886 0.008 . . . . . A 25 SER H . 30190 1 233 . 1 1 25 25 SER HA H 1 4.327 0.004 . . . . . A 25 SER HA . 30190 1 234 . 1 1 25 25 SER HB2 H 1 3.838 0.004 . . . . . A 25 SER HB2 . 30190 1 235 . 1 1 25 25 SER HB3 H 1 4.027 0.003 . . . . . A 25 SER HB3 . 30190 1 236 . 1 1 25 25 SER CA C 13 57.693 0.000 . . . . . A 25 SER CA . 30190 1 237 . 1 1 25 25 SER CB C 13 63.684 0.003 . . . . . A 25 SER CB . 30190 1 238 . 1 1 25 25 SER N N 15 123.741 0.000 . . . . . A 25 SER N . 30190 1 239 . 1 1 26 26 ARG H H 1 7.854 0.009 . . . . . A 26 ARG H . 30190 1 240 . 1 1 26 26 ARG HA H 1 4.149 0.003 . . . . . A 26 ARG HA . 30190 1 241 . 1 1 26 26 ARG HB2 H 1 1.675 0.006 . . . . . A 26 ARG HB2 . 30190 1 242 . 1 1 26 26 ARG HB3 H 1 1.707 0.017 . . . . . A 26 ARG HB3 . 30190 1 243 . 1 1 26 26 ARG HG2 H 1 1.371 0.003 . . . . . A 26 ARG HG2 . 30190 1 244 . 1 1 26 26 ARG HG3 H 1 1.373 0.004 . . . . . A 26 ARG HG3 . 30190 1 245 . 1 1 26 26 ARG CA C 13 57.999 0.000 . . . . . A 26 ARG CA . 30190 1 246 . 1 1 26 26 ARG CB C 13 33.338 0.012 . . . . . A 26 ARG CB . 30190 1 247 . 1 1 26 26 ARG CG C 13 27.336 0.000 . . . . . A 26 ARG CG . 30190 1 248 . 1 1 27 27 LYS H H 1 8.916 0.001 . . . . . A 27 LYS H . 30190 1 249 . 1 1 27 27 LYS HA H 1 3.832 0.001 . . . . . A 27 LYS HA . 30190 1 250 . 1 1 27 27 LYS HB2 H 1 1.837 0.002 . . . . . A 27 LYS HB2 . 30190 1 251 . 1 1 27 27 LYS HB3 H 1 1.837 0.002 . . . . . A 27 LYS HB3 . 30190 1 252 . 1 1 27 27 LYS HG2 H 1 1.606 0.001 . . . . . A 27 LYS HG2 . 30190 1 253 . 1 1 27 27 LYS HG3 H 1 1.606 0.001 . . . . . A 27 LYS HG3 . 30190 1 254 . 1 1 27 27 LYS CA C 13 58.869 0.000 . . . . . A 27 LYS CA . 30190 1 255 . 1 1 27 27 LYS CB C 13 36.102 0.000 . . . . . A 27 LYS CB . 30190 1 256 . 1 1 27 27 LYS N N 15 130.721 0.000 . . . . . A 27 LYS N . 30190 1 257 . 1 1 28 28 THR H H 1 7.355 0.005 . . . . . A 28 THR H . 30190 1 258 . 1 1 28 28 THR HA H 1 3.903 0.003 . . . . . A 28 THR HA . 30190 1 259 . 1 1 28 28 THR HB H 1 2.625 0.009 . . . . . A 28 THR HB . 30190 1 260 . 1 1 28 28 THR HG21 H 1 0.648 0.009 . . . . . A 28 THR HG21 . 30190 1 261 . 1 1 28 28 THR HG22 H 1 0.648 0.009 . . . . . A 28 THR HG22 . 30190 1 262 . 1 1 28 28 THR HG23 H 1 0.648 0.009 . . . . . A 28 THR HG23 . 30190 1 263 . 1 1 28 28 THR CA C 13 60.964 0.000 . . . . . A 28 THR CA . 30190 1 264 . 1 1 28 28 THR CB C 13 69.740 0.000 . . . . . A 28 THR CB . 30190 1 265 . 1 1 28 28 THR CG2 C 13 21.722 0.000 . . . . . A 28 THR CG2 . 30190 1 266 . 1 1 29 29 ARG H H 1 7.989 0.005 . . . . . A 29 ARG H . 30190 1 267 . 1 1 29 29 ARG HA H 1 3.739 0.007 . . . . . A 29 ARG HA . 30190 1 268 . 1 1 29 29 ARG HB2 H 1 1.232 0.011 . . . . . A 29 ARG HB2 . 30190 1 269 . 1 1 29 29 ARG HB3 H 1 1.365 0.008 . . . . . A 29 ARG HB3 . 30190 1 270 . 1 1 29 29 ARG HG2 H 1 1.983 0.007 . . . . . A 29 ARG HG2 . 30190 1 271 . 1 1 29 29 ARG HG3 H 1 2.317 0.003 . . . . . A 29 ARG HG3 . 30190 1 272 . 1 1 29 29 ARG HD2 H 1 3.157 0.009 . . . . . A 29 ARG HD2 . 30190 1 273 . 1 1 29 29 ARG HD3 H 1 3.155 0.007 . . . . . A 29 ARG HD3 . 30190 1 274 . 1 1 29 29 ARG HH11 H 1 7.268 0.001 . . . . . A 29 ARG HH11 . 30190 1 275 . 1 1 29 29 ARG HH21 H 1 7.267 0.000 . . . . . A 29 ARG HH21 . 30190 1 276 . 1 1 29 29 ARG CA C 13 57.514 0.000 . . . . . A 29 ARG CA . 30190 1 277 . 1 1 29 29 ARG CB C 13 28.218 0.017 . . . . . A 29 ARG CB . 30190 1 278 . 1 1 29 29 ARG CG C 13 26.279 0.076 . . . . . A 29 ARG CG . 30190 1 279 . 1 1 29 29 ARG CD C 13 43.743 0.000 . . . . . A 29 ARG CD . 30190 1 280 . 1 1 29 29 ARG N N 15 115.712 0.000 . . . . . A 29 ARG N . 30190 1 281 . 1 1 30 30 TRP H H 1 7.052 0.004 . . . . . A 30 TRP H . 30190 1 282 . 1 1 30 30 TRP HA H 1 5.616 0.007 . . . . . A 30 TRP HA . 30190 1 283 . 1 1 30 30 TRP HB2 H 1 2.780 0.005 . . . . . A 30 TRP HB2 . 30190 1 284 . 1 1 30 30 TRP HB3 H 1 3.144 0.006 . . . . . A 30 TRP HB3 . 30190 1 285 . 1 1 30 30 TRP HD1 H 1 6.965 0.003 . . . . . A 30 TRP HD1 . 30190 1 286 . 1 1 30 30 TRP HE1 H 1 10.267 0.003 . . . . . A 30 TRP HE1 . 30190 1 287 . 1 1 30 30 TRP HE3 H 1 6.558 0.006 . . . . . A 30 TRP HE3 . 30190 1 288 . 1 1 30 30 TRP HZ2 H 1 7.527 0.002 . . . . . A 30 TRP HZ2 . 30190 1 289 . 1 1 30 30 TRP HZ3 H 1 7.604 0.001 . . . . . A 30 TRP HZ3 . 30190 1 290 . 1 1 30 30 TRP HH2 H 1 7.216 0.003 . . . . . A 30 TRP HH2 . 30190 1 291 . 1 1 30 30 TRP CA C 13 55.123 0.000 . . . . . A 30 TRP CA . 30190 1 292 . 1 1 30 30 TRP CB C 13 31.410 0.021 . . . . . A 30 TRP CB . 30190 1 293 . 1 1 30 30 TRP N N 15 112.383 0.000 . . . . . A 30 TRP N . 30190 1 294 . 1 1 31 31 CYS H H 1 8.675 0.003 . . . . . A 31 CYS H . 30190 1 295 . 1 1 31 31 CYS HA H 1 4.866 0.003 . . . . . A 31 CYS HA . 30190 1 296 . 1 1 31 31 CYS HB2 H 1 2.438 0.006 . . . . . A 31 CYS HB2 . 30190 1 297 . 1 1 31 31 CYS HB3 H 1 3.149 0.004 . . . . . A 31 CYS HB3 . 30190 1 298 . 1 1 31 31 CYS CB C 13 39.700 0.000 . . . . . A 31 CYS CB . 30190 1 299 . 1 1 31 31 CYS N N 15 119.681 0.000 . . . . . A 31 CYS N . 30190 1 300 . 1 1 32 32 LYS H H 1 9.334 0.007 . . . . . A 32 LYS H . 30190 1 301 . 1 1 32 32 LYS HA H 1 4.470 0.006 . . . . . A 32 LYS HA . 30190 1 302 . 1 1 32 32 LYS HB2 H 1 1.861 0.002 . . . . . A 32 LYS HB2 . 30190 1 303 . 1 1 32 32 LYS HB3 H 1 1.857 0.004 . . . . . A 32 LYS HB3 . 30190 1 304 . 1 1 32 32 LYS HG2 H 1 1.389 0.010 . . . . . A 32 LYS HG2 . 30190 1 305 . 1 1 32 32 LYS HG3 H 1 1.506 0.006 . . . . . A 32 LYS HG3 . 30190 1 306 . 1 1 32 32 LYS CA C 13 54.193 0.000 . . . . . A 32 LYS CA . 30190 1 307 . 1 1 32 32 LYS CB C 13 36.158 0.000 . . . . . A 32 LYS CB . 30190 1 308 . 1 1 32 32 LYS CG C 13 23.674 0.000 . . . . . A 32 LYS CG . 30190 1 309 . 1 1 32 32 LYS N N 15 123.811 0.000 . . . . . A 32 LYS N . 30190 1 310 . 1 1 33 33 TRP H H 1 7.622 0.005 . . . . . A 33 TRP H . 30190 1 311 . 1 1 33 33 TRP HA H 1 4.729 0.004 . . . . . A 33 TRP HA . 30190 1 312 . 1 1 33 33 TRP HB2 H 1 2.971 0.003 . . . . . A 33 TRP HB2 . 30190 1 313 . 1 1 33 33 TRP HB3 H 1 3.292 0.004 . . . . . A 33 TRP HB3 . 30190 1 314 . 1 1 33 33 TRP HD1 H 1 7.310 0.001 . . . . . A 33 TRP HD1 . 30190 1 315 . 1 1 33 33 TRP HE1 H 1 10.081 0.003 . . . . . A 33 TRP HE1 . 30190 1 316 . 1 1 33 33 TRP HZ2 H 1 7.394 0.003 . . . . . A 33 TRP HZ2 . 30190 1 317 . 1 1 33 33 TRP HZ3 H 1 7.053 0.000 . . . . . A 33 TRP HZ3 . 30190 1 318 . 1 1 33 33 TRP HH2 H 1 7.167 0.001 . . . . . A 33 TRP HH2 . 30190 1 319 . 1 1 33 33 TRP CB C 13 29.162 0.012 . . . . . A 33 TRP CB . 30190 1 320 . 1 1 33 33 TRP N N 15 121.096 0.000 . . . . . A 33 TRP N . 30190 1 321 . 1 1 34 34 GLN H H 1 8.778 0.003 . . . . . A 34 GLN H . 30190 1 322 . 1 1 34 34 GLN HA H 1 4.177 0.003 . . . . . A 34 GLN HA . 30190 1 323 . 1 1 34 34 GLN HB2 H 1 1.938 0.002 . . . . . A 34 GLN HB2 . 30190 1 324 . 1 1 34 34 GLN HB3 H 1 1.938 0.002 . . . . . A 34 GLN HB3 . 30190 1 325 . 1 1 34 34 GLN HG2 H 1 2.135 0.003 . . . . . A 34 GLN HG2 . 30190 1 326 . 1 1 34 34 GLN HG3 H 1 2.196 0.006 . . . . . A 34 GLN HG3 . 30190 1 327 . 1 1 34 34 GLN HE21 H 1 7.306 0.002 . . . . . A 34 GLN HE21 . 30190 1 328 . 1 1 34 34 GLN HE22 H 1 6.743 0.000 . . . . . A 34 GLN HE22 . 30190 1 329 . 1 1 34 34 GLN CA C 13 56.159 0.000 . . . . . A 34 GLN CA . 30190 1 330 . 1 1 34 34 GLN CB C 13 30.246 0.000 . . . . . A 34 GLN CB . 30190 1 331 . 1 1 34 34 GLN CG C 13 33.796 0.017 . . . . . A 34 GLN CG . 30190 1 332 . 1 1 34 34 GLN N N 15 125.460 0.000 . . . . . A 34 GLN N . 30190 1 333 . 1 1 35 35 ILE H H 1 7.927 0.008 . . . . . A 35 ILE H . 30190 1 334 . 1 1 35 35 ILE HA H 1 3.942 0.004 . . . . . A 35 ILE HA . 30190 1 335 . 1 1 35 35 ILE HB H 1 1.663 0.005 . . . . . A 35 ILE HB . 30190 1 336 . 1 1 35 35 ILE HG12 H 1 1.084 0.010 . . . . . A 35 ILE HG12 . 30190 1 337 . 1 1 35 35 ILE HG13 H 1 1.089 0.009 . . . . . A 35 ILE HG13 . 30190 1 338 . 1 1 35 35 ILE HG21 H 1 0.831 0.006 . . . . . A 35 ILE HG21 . 30190 1 339 . 1 1 35 35 ILE HG22 H 1 0.831 0.006 . . . . . A 35 ILE HG22 . 30190 1 340 . 1 1 35 35 ILE HG23 H 1 0.831 0.006 . . . . . A 35 ILE HG23 . 30190 1 341 . 1 1 35 35 ILE HD11 H 1 0.842 0.005 . . . . . A 35 ILE HD11 . 30190 1 342 . 1 1 35 35 ILE HD12 H 1 0.842 0.005 . . . . . A 35 ILE HD12 . 30190 1 343 . 1 1 35 35 ILE HD13 H 1 0.842 0.005 . . . . . A 35 ILE HD13 . 30190 1 344 . 1 1 35 35 ILE CA C 13 60.855 0.000 . . . . . A 35 ILE CA . 30190 1 345 . 1 1 35 35 ILE CB C 13 38.496 0.000 . . . . . A 35 ILE CB . 30190 1 346 . 1 1 35 35 ILE CG1 C 13 27.358 0.000 . . . . . A 35 ILE CG1 . 30190 1 347 . 1 1 35 35 ILE CG2 C 13 17.312 0.000 . . . . . A 35 ILE CG2 . 30190 1 348 . 1 1 35 35 ILE CD1 C 13 13.002 0.000 . . . . . A 35 ILE CD1 . 30190 1 349 . 1 1 35 35 ILE N N 15 122.343 0.000 . . . . . A 35 ILE N . 30190 1 stop_ save_