################################### # 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 34335 _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 '2D 1H-15N HSQC' . . . 34335 1 2 '3D HNCA' . . . 34335 1 3 '3D HN(CO)CA' . . . 34335 1 4 '3D HNCO' . . . 34335 1 5 '3D HN(CA)CO' . . . 34335 1 6 '3D CBCA(CO)NH' . . . 34335 1 7 '2D 1H-1H TOCSY' . . . 34335 1 8 '2D 1H-1H NOESY' . . . 34335 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.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 GLY CA C 13 43.388 0.073 . 1 . . . . A 1 GLY CA . 34335 1 2 . 1 1 2 2 ALA H H 1 8.566 0.011 . 1 . . . . A 2 ALA H . 34335 1 3 . 1 1 2 2 ALA HA H 1 4.309 0.001 . 1 . . . . A 2 ALA HA . 34335 1 4 . 1 1 2 2 ALA HB1 H 1 1.331 0.000 . 1 . . . . A 2 ALA HB1 . 34335 1 5 . 1 1 2 2 ALA HB2 H 1 1.331 0.000 . 1 . . . . A 2 ALA HB2 . 34335 1 6 . 1 1 2 2 ALA HB3 H 1 1.331 0.000 . 1 . . . . A 2 ALA HB3 . 34335 1 7 . 1 1 2 2 ALA C C 13 177.760 0.014 . 1 . . . . A 2 ALA C . 34335 1 8 . 1 1 2 2 ALA CA C 13 52.572 0.093 . 1 . . . . A 2 ALA CA . 34335 1 9 . 1 1 2 2 ALA CB C 13 19.423 0.051 . 1 . . . . A 2 ALA CB . 34335 1 10 . 1 1 2 2 ALA N N 15 123.719 0.075 . 1 . . . . A 2 ALA N . 34335 1 11 . 1 1 3 3 MET H H 1 8.444 0.003 . 1 . . . . A 3 MET H . 34335 1 12 . 1 1 3 3 MET HA H 1 4.449 0.003 . 1 . . . . A 3 MET HA . 34335 1 13 . 1 1 3 3 MET HB2 H 1 1.911 0.001 . 2 . . . . A 3 MET HB2 . 34335 1 14 . 1 1 3 3 MET HB3 H 1 1.944 0.003 . 2 . . . . A 3 MET HB3 . 34335 1 15 . 1 1 3 3 MET HG2 H 1 2.442 0.003 . 2 . . . . A 3 MET HG2 . 34335 1 16 . 1 1 3 3 MET HE1 H 1 1.983 0.000 . 1 . . . . A 3 MET HE1 . 34335 1 17 . 1 1 3 3 MET HE2 H 1 1.983 0.000 . 1 . . . . A 3 MET HE2 . 34335 1 18 . 1 1 3 3 MET HE3 H 1 1.983 0.000 . 1 . . . . A 3 MET HE3 . 34335 1 19 . 1 1 3 3 MET C C 13 176.639 0.002 . 1 . . . . A 3 MET C . 34335 1 20 . 1 1 3 3 MET CA C 13 55.224 0.058 . 1 . . . . A 3 MET CA . 34335 1 21 . 1 1 3 3 MET CB C 13 32.949 0.000 . 1 . . . . A 3 MET CB . 34335 1 22 . 1 1 3 3 MET CE C 13 16.946 0.000 . 1 . . . . A 3 MET CE . 34335 1 23 . 1 1 3 3 MET N N 15 119.494 0.049 . 1 . . . . A 3 MET N . 34335 1 24 . 1 1 4 4 GLY H H 1 8.322 0.002 . 1 . . . . A 4 GLY H . 34335 1 25 . 1 1 4 4 GLY HA2 H 1 3.899 0.003 . 2 . . . . A 4 GLY HA2 . 34335 1 26 . 1 1 4 4 GLY HA3 H 1 3.982 0.006 . 2 . . . . A 4 GLY HA3 . 34335 1 27 . 1 1 4 4 GLY C C 13 173.279 0.003 . 1 . . . . A 4 GLY C . 34335 1 28 . 1 1 4 4 GLY CA C 13 45.242 0.088 . 1 . . . . A 4 GLY CA . 34335 1 29 . 1 1 4 4 GLY N N 15 109.739 0.043 . 1 . . . . A 4 GLY N . 34335 1 30 . 1 1 5 5 ASN H H 1 8.282 0.006 . 1 . . . . A 5 ASN H . 34335 1 31 . 1 1 5 5 ASN HA H 1 5.032 0.003 . 1 . . . . A 5 ASN HA . 34335 1 32 . 1 1 5 5 ASN HB2 H 1 2.624 0.029 . 2 . . . . A 5 ASN HB2 . 34335 1 33 . 1 1 5 5 ASN HB3 H 1 2.580 0.004 . 2 . . . . A 5 ASN HB3 . 34335 1 34 . 1 1 5 5 ASN HD21 H 1 6.811 0.003 . 2 . . . . A 5 ASN HD21 . 34335 1 35 . 1 1 5 5 ASN HD22 H 1 7.358 0.002 . 2 . . . . A 5 ASN HD22 . 34335 1 36 . 1 1 5 5 ASN C C 13 175.342 0.000 . 1 . . . . A 5 ASN C . 34335 1 37 . 1 1 5 5 ASN CA C 13 52.887 0.046 . 1 . . . . A 5 ASN CA . 34335 1 38 . 1 1 5 5 ASN N N 15 118.520 0.016 . 1 . . . . A 5 ASN N . 34335 1 39 . 1 1 5 5 ASN ND2 N 15 111.897 0.000 . 1 . . . . A 5 ASN ND2 . 34335 1 40 . 1 1 6 6 VAL HA H 1 4.446 0.005 . 1 . . . . A 6 VAL HA . 34335 1 41 . 1 1 6 6 VAL HB H 1 2.130 0.001 . 1 . . . . A 6 VAL HB . 34335 1 42 . 1 1 6 6 VAL HG11 H 1 0.970 0.004 . 2 . . . . A 6 VAL HG11 . 34335 1 43 . 1 1 6 6 VAL HG12 H 1 0.970 0.004 . 2 . . . . A 6 VAL HG12 . 34335 1 44 . 1 1 6 6 VAL HG13 H 1 0.970 0.004 . 2 . . . . A 6 VAL HG13 . 34335 1 45 . 1 1 6 6 VAL HG21 H 1 0.846 0.002 . 2 . . . . A 6 VAL HG21 . 34335 1 46 . 1 1 6 6 VAL HG22 H 1 0.846 0.002 . 2 . . . . A 6 VAL HG22 . 34335 1 47 . 1 1 6 6 VAL HG23 H 1 0.846 0.002 . 2 . . . . A 6 VAL HG23 . 34335 1 48 . 1 1 6 6 VAL CA C 13 60.066 0.000 . 1 . . . . A 6 VAL CA . 34335 1 49 . 1 1 6 6 VAL CG1 C 13 21.862 0.000 . 2 . . . . A 6 VAL CG1 . 34335 1 50 . 1 1 6 6 VAL CG2 C 13 19.512 0.000 . 2 . . . . A 6 VAL CG2 . 34335 1 51 . 1 1 7 7 ASN H H 1 8.529 0.002 . 1 . . . . A 7 ASN H . 34335 1 52 . 1 1 7 7 ASN HA H 1 4.478 0.003 . 1 . . . . A 7 ASN HA . 34335 1 53 . 1 1 7 7 ASN HB2 H 1 2.664 0.027 . 2 . . . . A 7 ASN HB2 . 34335 1 54 . 1 1 7 7 ASN HB3 H 1 2.614 0.003 . 2 . . . . A 7 ASN HB3 . 34335 1 55 . 1 1 7 7 ASN HD21 H 1 7.421 0.004 . 2 . . . . A 7 ASN HD21 . 34335 1 56 . 1 1 7 7 ASN HD22 H 1 6.778 0.003 . 2 . . . . A 7 ASN HD22 . 34335 1 57 . 1 1 7 7 ASN CA C 13 53.857 0.000 . 1 . . . . A 7 ASN CA . 34335 1 58 . 1 1 7 7 ASN ND2 N 15 111.203 0.209 . 1 . . . . A 7 ASN ND2 . 34335 1 59 . 1 1 8 8 CYS H H 1 9.008 0.005 . 1 . . . . A 8 CYS H . 34335 1 60 . 1 1 8 8 CYS HA H 1 4.869 0.009 . 1 . . . . A 8 CYS HA . 34335 1 61 . 1 1 8 8 CYS HB2 H 1 2.418 0.006 . 2 . . . . A 8 CYS HB2 . 34335 1 62 . 1 1 8 8 CYS HB3 H 1 3.173 0.004 . 2 . . . . A 8 CYS HB3 . 34335 1 63 . 1 1 8 8 CYS CA C 13 54.465 0.000 . 1 . . . . A 8 CYS CA . 34335 1 64 . 1 1 8 8 CYS N N 15 127.018 0.000 . 1 . . . . A 8 CYS N . 34335 1 65 . 1 1 9 9 GLY H H 1 9.160 0.044 . 1 . . . . A 9 GLY H . 34335 1 66 . 1 1 9 9 GLY HA2 H 1 3.930 0.001 . 2 . . . . A 9 GLY HA2 . 34335 1 67 . 1 1 9 9 GLY HA3 H 1 3.857 0.006 . 2 . . . . A 9 GLY HA3 . 34335 1 68 . 1 1 9 9 GLY C C 13 175.018 0.003 . 1 . . . . A 9 GLY C . 34335 1 69 . 1 1 9 9 GLY CA C 13 47.408 0.047 . 1 . . . . A 9 GLY CA . 34335 1 70 . 1 1 9 9 GLY N N 15 117.689 0.034 . 1 . . . . A 9 GLY N . 34335 1 71 . 1 1 10 10 GLY H H 1 7.829 0.003 . 1 . . . . A 10 GLY H . 34335 1 72 . 1 1 10 10 GLY HA2 H 1 4.330 0.005 . 2 . . . . A 10 GLY HA2 . 34335 1 73 . 1 1 10 10 GLY HA3 H 1 3.652 0.004 . 2 . . . . A 10 GLY HA3 . 34335 1 74 . 1 1 10 10 GLY C C 13 173.931 0.016 . 1 . . . . A 10 GLY C . 34335 1 75 . 1 1 10 10 GLY CA C 13 44.931 0.048 . 1 . . . . A 10 GLY CA . 34335 1 76 . 1 1 10 10 GLY N N 15 104.431 0.019 . 1 . . . . A 10 GLY N . 34335 1 77 . 1 1 11 11 VAL H H 1 7.222 0.012 . 1 . . . . A 11 VAL H . 34335 1 78 . 1 1 11 11 VAL HA H 1 4.736 0.008 . 1 . . . . A 11 VAL HA . 34335 1 79 . 1 1 11 11 VAL HB H 1 2.166 0.002 . 1 . . . . A 11 VAL HB . 34335 1 80 . 1 1 11 11 VAL HG11 H 1 0.889 0.001 . 2 . . . . A 11 VAL HG11 . 34335 1 81 . 1 1 11 11 VAL HG12 H 1 0.889 0.001 . 2 . . . . A 11 VAL HG12 . 34335 1 82 . 1 1 11 11 VAL HG13 H 1 0.889 0.001 . 2 . . . . A 11 VAL HG13 . 34335 1 83 . 1 1 11 11 VAL HG21 H 1 0.944 0.002 . 2 . . . . A 11 VAL HG21 . 34335 1 84 . 1 1 11 11 VAL HG22 H 1 0.944 0.002 . 2 . . . . A 11 VAL HG22 . 34335 1 85 . 1 1 11 11 VAL HG23 H 1 0.944 0.002 . 2 . . . . A 11 VAL HG23 . 34335 1 86 . 1 1 11 11 VAL C C 13 173.235 0.000 . 1 . . . . A 11 VAL C . 34335 1 87 . 1 1 11 11 VAL CA C 13 58.264 0.063 . 1 . . . . A 11 VAL CA . 34335 1 88 . 1 1 11 11 VAL CG1 C 13 19.618 0.000 . 2 . . . . A 11 VAL CG1 . 34335 1 89 . 1 1 11 11 VAL CG2 C 13 20.961 0.000 . 2 . . . . A 11 VAL CG2 . 34335 1 90 . 1 1 11 11 VAL N N 15 117.360 0.048 . 1 . . . . A 11 VAL N . 34335 1 91 . 1 1 12 12 PRO HA H 1 4.559 0.003 . 1 . . . . A 12 PRO HA . 34335 1 92 . 1 1 12 12 PRO HB2 H 1 2.153 0.006 . 2 . . . . A 12 PRO HB2 . 34335 1 93 . 1 1 12 12 PRO HB3 H 1 2.084 0.003 . 2 . . . . A 12 PRO HB3 . 34335 1 94 . 1 1 12 12 PRO HG2 H 1 1.911 0.002 . 2 . . . . A 12 PRO HG2 . 34335 1 95 . 1 1 12 12 PRO HG3 H 1 1.808 0.002 . 2 . . . . A 12 PRO HG3 . 34335 1 96 . 1 1 12 12 PRO HD2 H 1 3.791 0.005 . 2 . . . . A 12 PRO HD2 . 34335 1 97 . 1 1 12 12 PRO HD3 H 1 3.660 0.002 . 2 . . . . A 12 PRO HD3 . 34335 1 98 . 1 1 12 12 PRO C C 13 176.552 0.000 . 1 . . . . A 12 PRO C . 34335 1 99 . 1 1 12 12 PRO CA C 13 63.105 0.103 . 1 . . . . A 12 PRO CA . 34335 1 100 . 1 1 12 12 PRO CD C 13 50.907 0.009 . 1 . . . . A 12 PRO CD . 34335 1 101 . 1 1 13 13 CYS H H 1 8.761 0.003 . 1 . . . . A 13 CYS H . 34335 1 102 . 1 1 13 13 CYS HA H 1 4.804 0.000 . 1 . . . . A 13 CYS HA . 34335 1 103 . 1 1 13 13 CYS HB2 H 1 2.727 0.001 . 2 . . . . A 13 CYS HB2 . 34335 1 104 . 1 1 13 13 CYS C C 13 172.827 0.000 . 1 . . . . A 13 CYS C . 34335 1 105 . 1 1 13 13 CYS CA C 13 54.644 0.025 . 1 . . . . A 13 CYS CA . 34335 1 106 . 1 1 13 13 CYS N N 15 122.810 0.064 . 1 . . . . A 13 CYS N . 34335 1 107 . 1 1 14 14 LYS H H 1 8.507 0.001 . 1 . . . . A 14 LYS H . 34335 1 108 . 1 1 14 14 LYS HA H 1 4.253 0.009 . 1 . . . . A 14 LYS HA . 34335 1 109 . 1 1 14 14 LYS HB2 H 1 1.671 0.001 . 2 . . . . A 14 LYS HB2 . 34335 1 110 . 1 1 14 14 LYS HG2 H 1 1.539 0.003 . 2 . . . . A 14 LYS HG2 . 34335 1 111 . 1 1 14 14 LYS HD2 H 1 1.728 0.000 . 2 . . . . A 14 LYS HD2 . 34335 1 112 . 1 1 14 14 LYS HE2 H 1 3.040 0.000 . 2 . . . . A 14 LYS HE2 . 34335 1 113 . 1 1 14 14 LYS CA C 13 58.140 0.000 . 1 . . . . A 14 LYS CA . 34335 1 114 . 1 1 15 15 PHE HA H 1 4.017 0.006 . 1 . . . . A 15 PHE HA . 34335 1 115 . 1 1 15 15 PHE HB2 H 1 3.100 0.003 . 2 . . . . A 15 PHE HB2 . 34335 1 116 . 1 1 15 15 PHE HB3 H 1 2.951 0.003 . 2 . . . . A 15 PHE HB3 . 34335 1 117 . 1 1 15 15 PHE HD1 H 1 7.193 0.002 . 3 . . . . A 15 PHE HD1 . 34335 1 118 . 1 1 15 15 PHE HD2 H 1 7.193 0.002 . 3 . . . . A 15 PHE HD2 . 34335 1 119 . 1 1 15 15 PHE HE1 H 1 7.359 0.003 . 3 . . . . A 15 PHE HE1 . 34335 1 120 . 1 1 15 15 PHE HE2 H 1 7.359 0.003 . 3 . . . . A 15 PHE HE2 . 34335 1 121 . 1 1 15 15 PHE HZ H 1 7.327 0.002 . 1 . . . . A 15 PHE HZ . 34335 1 122 . 1 1 16 16 GLY HA2 H 1 4.137 0.007 . 2 . . . . A 16 GLY HA2 . 34335 1 123 . 1 1 16 16 GLY HA3 H 1 3.549 0.008 . 2 . . . . A 16 GLY HA3 . 34335 1 124 . 1 1 16 16 GLY CA C 13 45.234 0.003 . 1 . . . . A 16 GLY CA . 34335 1 125 . 1 1 18 18 CYS HA H 1 5.130 0.003 . 1 . . . . A 18 CYS HA . 34335 1 126 . 1 1 18 18 CYS HB2 H 1 3.089 0.002 . 2 . . . . A 18 CYS HB2 . 34335 1 127 . 1 1 18 18 CYS HB3 H 1 2.526 0.001 . 2 . . . . A 18 CYS HB3 . 34335 1 128 . 1 1 18 18 CYS CA C 13 55.084 0.000 . 1 . . . . A 18 CYS CA . 34335 1 129 . 1 1 19 19 ARG H H 1 8.805 0.006 . 1 . . . . A 19 ARG H . 34335 1 130 . 1 1 19 19 ARG HA H 1 4.627 0.003 . 1 . . . . A 19 ARG HA . 34335 1 131 . 1 1 19 19 ARG HB2 H 1 1.773 0.001 . 2 . . . . A 19 ARG HB2 . 34335 1 132 . 1 1 19 19 ARG HB3 H 1 1.716 0.001 . 2 . . . . A 19 ARG HB3 . 34335 1 133 . 1 1 19 19 ARG HG2 H 1 1.594 0.001 . 2 . . . . A 19 ARG HG2 . 34335 1 134 . 1 1 19 19 ARG HG3 H 1 1.485 0.005 . 2 . . . . A 19 ARG HG3 . 34335 1 135 . 1 1 19 19 ARG HD2 H 1 3.203 0.001 . 2 . . . . A 19 ARG HD2 . 34335 1 136 . 1 1 19 19 ARG HD3 H 1 3.150 0.001 . 2 . . . . A 19 ARG HD3 . 34335 1 137 . 1 1 19 19 ARG HE H 1 7.212 0.001 . 1 . . . . A 19 ARG HE . 34335 1 138 . 1 1 19 19 ARG C C 13 175.550 0.003 . 1 . . . . A 19 ARG C . 34335 1 139 . 1 1 19 19 ARG CA C 13 55.122 0.039 . 1 . . . . A 19 ARG CA . 34335 1 140 . 1 1 19 19 ARG N N 15 130.535 0.027 . 1 . . . . A 19 ARG N . 34335 1 141 . 1 1 20 20 GLU H H 1 9.392 0.003 . 1 . . . . A 20 GLU H . 34335 1 142 . 1 1 20 20 GLU HA H 1 3.787 0.007 . 1 . . . . A 20 GLU HA . 34335 1 143 . 1 1 20 20 GLU HB2 H 1 2.138 0.000 . 2 . . . . A 20 GLU HB2 . 34335 1 144 . 1 1 20 20 GLU HB3 H 1 2.030 0.003 . 2 . . . . A 20 GLU HB3 . 34335 1 145 . 1 1 20 20 GLU HG2 H 1 2.262 0.000 . 2 . . . . A 20 GLU HG2 . 34335 1 146 . 1 1 20 20 GLU HG3 H 1 2.211 0.002 . 2 . . . . A 20 GLU HG3 . 34335 1 147 . 1 1 20 20 GLU C C 13 175.007 0.017 . 1 . . . . A 20 GLU C . 34335 1 148 . 1 1 20 20 GLU CA C 13 57.682 0.114 . 1 . . . . A 20 GLU CA . 34335 1 149 . 1 1 20 20 GLU CB C 13 27.186 0.000 . 1 . . . . A 20 GLU CB . 34335 1 150 . 1 1 20 20 GLU N N 15 125.976 0.065 . 1 . . . . A 20 GLU N . 34335 1 151 . 1 1 21 21 ASP H H 1 8.421 0.027 . 1 . . . . A 21 ASP H . 34335 1 152 . 1 1 21 21 ASP HA H 1 3.968 0.004 . 1 . . . . A 21 ASP HA . 34335 1 153 . 1 1 21 21 ASP HB2 H 1 2.933 0.003 . 2 . . . . A 21 ASP HB2 . 34335 1 154 . 1 1 21 21 ASP HB3 H 1 2.767 0.001 . 2 . . . . A 21 ASP HB3 . 34335 1 155 . 1 1 21 21 ASP C C 13 174.049 0.010 . 1 . . . . A 21 ASP C . 34335 1 156 . 1 1 21 21 ASP CA C 13 56.235 0.064 . 1 . . . . A 21 ASP CA . 34335 1 157 . 1 1 21 21 ASP CB C 13 39.762 0.000 . 1 . . . . A 21 ASP CB . 34335 1 158 . 1 1 21 21 ASP N N 15 110.903 0.053 . 1 . . . . A 21 ASP N . 34335 1 159 . 1 1 22 22 ARG H H 1 7.586 0.007 . 1 . . . . A 22 ARG H . 34335 1 160 . 1 1 22 22 ARG HA H 1 4.533 0.007 . 1 . . . . A 22 ARG HA . 34335 1 161 . 1 1 22 22 ARG HB2 H 1 1.723 0.003 . 2 . . . . A 22 ARG HB2 . 34335 1 162 . 1 1 22 22 ARG HG2 H 1 1.555 0.001 . 2 . . . . A 22 ARG HG2 . 34335 1 163 . 1 1 22 22 ARG HG3 H 1 1.643 0.002 . 2 . . . . A 22 ARG HG3 . 34335 1 164 . 1 1 22 22 ARG C C 13 174.963 0.028 . 1 . . . . A 22 ARG C . 34335 1 165 . 1 1 22 22 ARG CA C 13 54.639 0.083 . 1 . . . . A 22 ARG CA . 34335 1 166 . 1 1 22 22 ARG CB C 13 32.712 0.000 . 1 . . . . A 22 ARG CB . 34335 1 167 . 1 1 22 22 ARG N N 15 117.335 0.048 . 1 . . . . A 22 ARG N . 34335 1 168 . 1 1 23 23 CYS H H 1 9.110 0.007 . 1 . . . . A 23 CYS H . 34335 1 169 . 1 1 23 23 CYS HA H 1 4.896 0.006 . 1 . . . . A 23 CYS HA . 34335 1 170 . 1 1 23 23 CYS HB2 H 1 3.029 0.002 . 2 . . . . A 23 CYS HB2 . 34335 1 171 . 1 1 23 23 CYS HB3 H 1 2.554 0.005 . 2 . . . . A 23 CYS HB3 . 34335 1 172 . 1 1 23 23 CYS CA C 13 55.526 0.041 . 1 . . . . A 23 CYS CA . 34335 1 173 . 1 1 23 23 CYS CB C 13 39.081 0.024 . 1 . . . . A 23 CYS CB . 34335 1 174 . 1 1 23 23 CYS N N 15 124.792 0.073 . 1 . . . . A 23 CYS N . 34335 1 175 . 1 1 24 24 ARG H H 1 8.871 0.010 . 1 . . . . A 24 ARG H . 34335 1 176 . 1 1 24 24 ARG HA H 1 4.547 0.002 . 1 . . . . A 24 ARG HA . 34335 1 177 . 1 1 24 24 ARG HB2 H 1 1.973 0.003 . 2 . . . . A 24 ARG HB2 . 34335 1 178 . 1 1 24 24 ARG HB3 H 1 1.910 0.003 . 2 . . . . A 24 ARG HB3 . 34335 1 179 . 1 1 24 24 ARG HG2 H 1 1.718 0.003 . 2 . . . . A 24 ARG HG2 . 34335 1 180 . 1 1 24 24 ARG HD2 H 1 3.144 0.001 . 2 . . . . A 24 ARG HD2 . 34335 1 181 . 1 1 24 24 ARG HD3 H 1 3.174 0.001 . 2 . . . . A 24 ARG HD3 . 34335 1 182 . 1 1 24 24 ARG HE H 1 7.151 0.001 . 1 . . . . A 24 ARG HE . 34335 1 183 . 1 1 24 24 ARG CA C 13 55.119 0.033 . 1 . . . . A 24 ARG CA . 34335 1 184 . 1 1 24 24 ARG N N 15 131.277 0.040 . 1 . . . . A 24 ARG N . 34335 1 185 . 1 1 25 25 GLU H H 1 8.500 0.006 . 1 . . . . A 25 GLU H . 34335 1 186 . 1 1 25 25 GLU HA H 1 4.371 0.013 . 1 . . . . A 25 GLU HA . 34335 1 187 . 1 1 25 25 GLU HB2 H 1 1.945 0.033 . 2 . . . . A 25 GLU HB2 . 34335 1 188 . 1 1 25 25 GLU HB3 H 1 2.148 0.011 . 2 . . . . A 25 GLU HB3 . 34335 1 189 . 1 1 25 25 GLU HG2 H 1 2.293 0.002 . 2 . . . . A 25 GLU HG2 . 34335 1 190 . 1 1 25 25 GLU HG3 H 1 2.396 0.003 . 2 . . . . A 25 GLU HG3 . 34335 1 191 . 1 1 25 25 GLU C C 13 176.726 0.006 . 1 . . . . A 25 GLU C . 34335 1 192 . 1 1 25 25 GLU CA C 13 57.456 0.129 . 1 . . . . A 25 GLU CA . 34335 1 193 . 1 1 25 25 GLU CB C 13 30.559 0.060 . 1 . . . . A 25 GLU CB . 34335 1 194 . 1 1 25 25 GLU N N 15 121.149 0.043 . 1 . . . . A 25 GLU N . 34335 1 195 . 1 1 26 26 ILE H H 1 7.656 0.004 . 1 . . . . A 26 ILE H . 34335 1 196 . 1 1 26 26 ILE HA H 1 4.252 0.003 . 1 . . . . A 26 ILE HA . 34335 1 197 . 1 1 26 26 ILE HB H 1 1.819 0.004 . 1 . . . . A 26 ILE HB . 34335 1 198 . 1 1 26 26 ILE HG12 H 1 1.139 0.003 . 2 . . . . A 26 ILE HG12 . 34335 1 199 . 1 1 26 26 ILE HG13 H 1 1.396 0.002 . 2 . . . . A 26 ILE HG13 . 34335 1 200 . 1 1 26 26 ILE HG21 H 1 0.866 0.003 . 1 . . . . A 26 ILE HG21 . 34335 1 201 . 1 1 26 26 ILE HG22 H 1 0.866 0.003 . 1 . . . . A 26 ILE HG22 . 34335 1 202 . 1 1 26 26 ILE HG23 H 1 0.866 0.003 . 1 . . . . A 26 ILE HG23 . 34335 1 203 . 1 1 26 26 ILE HD11 H 1 0.854 0.000 . 1 . . . . A 26 ILE HD11 . 34335 1 204 . 1 1 26 26 ILE HD12 H 1 0.854 0.000 . 1 . . . . A 26 ILE HD12 . 34335 1 205 . 1 1 26 26 ILE HD13 H 1 0.854 0.000 . 1 . . . . A 26 ILE HD13 . 34335 1 206 . 1 1 26 26 ILE C C 13 174.928 0.031 . 1 . . . . A 26 ILE C . 34335 1 207 . 1 1 26 26 ILE CA C 13 60.806 0.125 . 1 . . . . A 26 ILE CA . 34335 1 208 . 1 1 26 26 ILE CB C 13 39.838 0.027 . 1 . . . . A 26 ILE CB . 34335 1 209 . 1 1 26 26 ILE CG1 C 13 27.348 0.032 . 1 . . . . A 26 ILE CG1 . 34335 1 210 . 1 1 26 26 ILE CG2 C 13 17.590 0.000 . 1 . . . . A 26 ILE CG2 . 34335 1 211 . 1 1 26 26 ILE CD1 C 13 13.266 0.000 . 1 . . . . A 26 ILE CD1 . 34335 1 212 . 1 1 26 26 ILE N N 15 117.120 0.014 . 1 . . . . A 26 ILE N . 34335 1 213 . 1 1 27 27 ASP H H 1 8.489 0.040 . 1 . . . . A 27 ASP H . 34335 1 214 . 1 1 27 27 ASP HA H 1 4.458 0.006 . 1 . . . . A 27 ASP HA . 34335 1 215 . 1 1 27 27 ASP HB2 H 1 2.728 0.003 . 2 . . . . A 27 ASP HB2 . 34335 1 216 . 1 1 27 27 ASP HB3 H 1 2.823 0.003 . 2 . . . . A 27 ASP HB3 . 34335 1 217 . 1 1 27 27 ASP C C 13 175.200 0.005 . 1 . . . . A 27 ASP C . 34335 1 218 . 1 1 27 27 ASP CA C 13 54.400 0.088 . 1 . . . . A 27 ASP CA . 34335 1 219 . 1 1 27 27 ASP CB C 13 39.362 0.000 . 1 . . . . A 27 ASP CB . 34335 1 220 . 1 1 27 27 ASP N N 15 120.930 0.016 . 1 . . . . A 27 ASP N . 34335 1 221 . 1 1 28 28 CYS H H 1 7.983 0.004 . 1 . . . . A 28 CYS H . 34335 1 222 . 1 1 28 28 CYS HA H 1 4.523 0.004 . 1 . . . . A 28 CYS HA . 34335 1 223 . 1 1 28 28 CYS HB2 H 1 3.042 0.002 . 2 . . . . A 28 CYS HB2 . 34335 1 224 . 1 1 28 28 CYS HB3 H 1 3.126 0.003 . 2 . . . . A 28 CYS HB3 . 34335 1 225 . 1 1 28 28 CYS C C 13 173.045 0.030 . 1 . . . . A 28 CYS C . 34335 1 226 . 1 1 28 28 CYS CA C 13 56.245 0.040 . 1 . . . . A 28 CYS CA . 34335 1 227 . 1 1 28 28 CYS N N 15 118.108 0.042 . 1 . . . . A 28 CYS N . 34335 1 228 . 1 1 29 29 ASP H H 1 8.084 0.033 . 1 . . . . A 29 ASP H . 34335 1 229 . 1 1 29 29 ASP HA H 1 4.415 0.020 . 1 . . . . A 29 ASP HA . 34335 1 230 . 1 1 29 29 ASP HB2 H 1 2.671 0.004 . 2 . . . . A 29 ASP HB2 . 34335 1 231 . 1 1 29 29 ASP HB3 H 1 2.771 0.003 . 2 . . . . A 29 ASP HB3 . 34335 1 232 . 1 1 29 29 ASP C C 13 180.447 0.000 . 1 . . . . A 29 ASP C . 34335 1 233 . 1 1 29 29 ASP CA C 13 56.174 0.053 . 1 . . . . A 29 ASP CA . 34335 1 234 . 1 1 29 29 ASP N N 15 128.029 0.046 . 1 . . . . A 29 ASP N . 34335 1 stop_ save_