################################### # 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 34031 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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-1H NOESY' . . isotropic 34031 1 2 '2D 1H-1H NOESY' . . isotropic 34031 1 3 '2D 1H-1H TOCSY' . . isotropic 34031 1 4 '2D 1H-15N HSQC' . . isotropic 34031 1 5 '2D 1H-13C HSQC' . . isotropic 34031 1 6 '2D 1H-1H NOESY' . . isotropic 34031 1 7 '2D 1H-1H NOESY' . . isotropic 34031 1 8 '2D 1H-1H NOESY' . . isotropic 34031 1 9 '2D DQF-COSY' . . isotropic 34031 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 1 1 ACE H1 H 1 2.095 0.001 . 1 . . . A 0 ACE H1 . 34031 1 2 . 1 1 1 1 ACE H2 H 1 2.095 0.001 . 1 . . . A 0 ACE H2 . 34031 1 3 . 1 1 1 1 ACE H3 H 1 2.095 0.001 . 1 . . . A 0 ACE H3 . 34031 1 4 . 1 1 1 1 ACE CH3 H 1 26.026 0.000 . 1 . . . A 0 ACE CH3 . 34031 1 5 . 1 1 2 2 PRO HA H 1 3.396 0.003 . 1 . . . A 1 PRO HA . 34031 1 6 . 1 1 2 2 PRO HB2 H 1 1.889 0.000 . 2 . . . A 1 PRO HB2 . 34031 1 7 . 1 1 2 2 PRO HB3 H 1 1.708 0.000 . 2 . . . A 1 PRO HB3 . 34031 1 8 . 1 1 2 2 PRO HG2 H 1 1.935 0.006 . 2 . . . A 1 PRO HG2 . 34031 1 9 . 1 1 2 2 PRO HG3 H 1 1.880 0.005 . 2 . . . A 1 PRO HG3 . 34031 1 10 . 1 1 2 2 PRO HD2 H 1 3.568 0.003 . 2 . . . A 1 PRO HD2 . 34031 1 11 . 1 1 2 2 PRO HD3 H 1 3.504 0.003 . 2 . . . A 1 PRO HD3 . 34031 1 12 . 1 1 2 2 PRO CA C 13 62.422 0.000 . 1 . . . A 1 PRO CA . 34031 1 13 . 1 1 2 2 PRO CD C 13 53.212 0.007 . 1 . . . A 1 PRO CD . 34031 1 14 . 1 1 3 3 PRO HA H 1 4.538 0.002 . 1 . . . A 2 PRO HA . 34031 1 15 . 1 1 3 3 PRO HB2 H 1 2.365 0.000 . 2 . . . A 2 PRO HB2 . 34031 1 16 . 1 1 3 3 PRO HB3 H 1 2.101 0.000 . 2 . . . A 2 PRO HB3 . 34031 1 17 . 1 1 3 3 PRO HG2 H 1 1.725 0.000 . 2 . . . A 2 PRO HG2 . 34031 1 18 . 1 1 3 3 PRO HG3 H 1 1.638 0.002 . 2 . . . A 2 PRO HG3 . 34031 1 19 . 1 1 3 3 PRO HD2 H 1 3.216 0.002 . 2 . . . A 2 PRO HD2 . 34031 1 20 . 1 1 3 3 PRO HD3 H 1 3.166 0.002 . 2 . . . A 2 PRO HD3 . 34031 1 21 . 1 1 4 4 THR H H 1 8.869 0.001 . 1 . . . A 3 THR H . 34031 1 22 . 1 1 4 4 THR HA H 1 4.279 0.004 . 1 . . . A 3 THR HA . 34031 1 23 . 1 1 4 4 THR HB H 1 3.926 0.001 . 1 . . . A 3 THR HB . 34031 1 24 . 1 1 4 4 THR HG21 H 1 1.132 0.002 . 1 . . . A 3 THR HG21 . 34031 1 25 . 1 1 4 4 THR HG22 H 1 1.132 0.002 . 1 . . . A 3 THR HG22 . 34031 1 26 . 1 1 4 4 THR HG23 H 1 1.132 0.002 . 1 . . . A 3 THR HG23 . 34031 1 27 . 1 1 4 4 THR CA C 13 63.880 0.000 . 1 . . . A 3 THR CA . 34031 1 28 . 1 1 4 4 THR CB C 13 71.911 0.000 . 1 . . . A 3 THR CB . 34031 1 29 . 1 1 4 4 THR CG2 C 13 23.571 0.000 . 1 . . . A 3 THR CG2 . 34031 1 30 . 1 1 4 4 THR N N 15 116.483 0.000 . 1 . . . A 3 THR N . 34031 1 31 . 1 1 5 5 LYS H H 1 8.782 0.002 . 1 . . . A 4 LYS H . 34031 1 32 . 1 1 5 5 LYS HA H 1 3.074 0.004 . 1 . . . A 4 LYS HA . 34031 1 33 . 1 1 5 5 LYS HB2 H 1 1.461 0.000 . 2 . . . A 4 LYS HB2 . 34031 1 34 . 1 1 5 5 LYS HB3 H 1 1.264 0.000 . 2 . . . A 4 LYS HB3 . 34031 1 35 . 1 1 5 5 LYS HG2 H 1 1.215 0.001 . 2 . . . A 4 LYS HG2 . 34031 1 36 . 1 1 5 5 LYS HG3 H 1 1.550 0.000 . 2 . . . A 4 LYS HG3 . 34031 1 37 . 1 1 5 5 LYS HD2 H 1 0.711 0.006 . 2 . . . A 4 LYS HD2 . 34031 1 38 . 1 1 5 5 LYS HD3 H 1 1.269 0.006 . 2 . . . A 4 LYS HD3 . 34031 1 39 . 1 1 5 5 LYS HE2 H 1 2.972 0.000 . 1 . . . A 4 LYS HE2 . 34031 1 40 . 1 1 5 5 LYS HE3 H 1 2.972 0.000 . 1 . . . A 4 LYS HE3 . 34031 1 41 . 1 1 5 5 LYS CA C 13 56.565 0.000 . 1 . . . A 4 LYS CA . 34031 1 42 . 1 1 5 5 LYS CD C 13 26.452 0.000 . 1 . . . A 4 LYS CD . 34031 1 43 . 1 1 5 5 LYS N N 15 129.223 0.000 . 1 . . . A 4 LYS N . 34031 1 44 . 1 1 6 6 PRO HA H 1 4.511 0.001 . 1 . . . A 5 PRO HA . 34031 1 45 . 1 1 6 6 PRO HB2 H 1 2.400 0.000 . 2 . . . A 5 PRO HB2 . 34031 1 46 . 1 1 6 6 PRO HB3 H 1 2.036 0.000 . 2 . . . A 5 PRO HB3 . 34031 1 47 . 1 1 6 6 PRO HG2 H 1 1.718 0.000 . 2 . . . A 5 PRO HG2 . 34031 1 48 . 1 1 6 6 PRO HG3 H 1 1.596 0.000 . 2 . . . A 5 PRO HG3 . 34031 1 49 . 1 1 6 6 PRO HD2 H 1 3.072 0.003 . 2 . . . A 5 PRO HD2 . 34031 1 50 . 1 1 6 6 PRO HD3 H 1 3.470 0.005 . 2 . . . A 5 PRO HD3 . 34031 1 51 . 1 1 6 6 PRO CD C 13 52.338 0.000 . 1 . . . A 5 PRO CD . 34031 1 52 . 1 1 7 7 THR H H 1 8.802 0.001 . 1 . . . A 6 THR H . 34031 1 53 . 1 1 7 7 THR HA H 1 4.126 0.005 . 1 . . . A 6 THR HA . 34031 1 54 . 1 1 7 7 THR HB H 1 3.936 0.002 . 1 . . . A 6 THR HB . 34031 1 55 . 1 1 7 7 THR HG21 H 1 1.177 0.003 . 1 . . . A 6 THR HG21 . 34031 1 56 . 1 1 7 7 THR HG22 H 1 1.177 0.003 . 1 . . . A 6 THR HG22 . 34031 1 57 . 1 1 7 7 THR HG23 H 1 1.177 0.003 . 1 . . . A 6 THR HG23 . 34031 1 58 . 1 1 7 7 THR CA C 13 64.357 0.000 . 1 . . . A 6 THR CA . 34031 1 59 . 1 1 7 7 THR CG2 C 13 23.766 0.000 . 1 . . . A 6 THR CG2 . 34031 1 60 . 1 1 7 7 THR N N 15 117.999 0.000 . 1 . . . A 6 THR N . 34031 1 61 . 1 1 8 8 LYS H H 1 8.727 0.001 . 1 . . . A 7 LYS H . 34031 1 62 . 1 1 8 8 LYS HA H 1 3.476 0.004 . 1 . . . A 7 LYS HA . 34031 1 63 . 1 1 8 8 LYS HB2 H 1 1.520 0.003 . 2 . . . A 7 LYS HB2 . 34031 1 64 . 1 1 8 8 LYS HB3 H 1 1.583 0.008 . 2 . . . A 7 LYS HB3 . 34031 1 65 . 1 1 8 8 LYS HG2 H 1 1.340 0.002 . 2 . . . A 7 LYS HG2 . 34031 1 66 . 1 1 8 8 LYS HG3 H 1 1.018 0.004 . 2 . . . A 7 LYS HG3 . 34031 1 67 . 1 1 8 8 LYS HD2 H 1 1.569 0.000 . 1 . . . A 7 LYS HD2 . 34031 1 68 . 1 1 8 8 LYS HD3 H 1 1.569 0.000 . 1 . . . A 7 LYS HD3 . 34031 1 69 . 1 1 8 8 LYS HE2 H 1 2.946 0.001 . 2 . . . A 7 LYS HE2 . 34031 1 70 . 1 1 8 8 LYS HE3 H 1 2.810 0.000 . 2 . . . A 7 LYS HE3 . 34031 1 71 . 1 1 8 8 LYS CA C 13 56.994 0.000 . 1 . . . A 7 LYS CA . 34031 1 72 . 1 1 8 8 LYS N N 15 128.051 0.000 . 1 . . . A 7 LYS N . 34031 1 73 . 1 1 9 9 PRO HA H 1 4.363 0.004 . 1 . . . A 8 PRO HA . 34031 1 74 . 1 1 9 9 PRO HB2 H 1 2.163 0.002 . 2 . . . A 8 PRO HB2 . 34031 1 75 . 1 1 9 9 PRO HB3 H 1 1.782 0.005 . 2 . . . A 8 PRO HB3 . 34031 1 76 . 1 1 9 9 PRO HG2 H 1 1.692 0.001 . 2 . . . A 8 PRO HG2 . 34031 1 77 . 1 1 9 9 PRO HG3 H 1 1.694 0.000 . 2 . . . A 8 PRO HG3 . 34031 1 78 . 1 1 9 9 PRO HD2 H 1 3.050 0.006 . 2 . . . A 8 PRO HD2 . 34031 1 79 . 1 1 9 9 PRO HD3 H 1 2.810 0.003 . 2 . . . A 8 PRO HD3 . 34031 1 80 . 1 1 9 9 PRO CA C 13 64.618 0.000 . 1 . . . A 8 PRO CA . 34031 1 81 . 1 1 9 9 PRO CD C 13 52.290 0.013 . 1 . . . A 8 PRO CD . 34031 1 82 . 1 1 10 10 GLY H H 1 8.372 0.002 . 1 . . . A 9 GLY H . 34031 1 83 . 1 1 10 10 GLY HA2 H 1 4.036 0.011 . 2 . . . A 9 GLY HA2 . 34031 1 84 . 1 1 10 10 GLY HA3 H 1 3.867 0.011 . 2 . . . A 9 GLY HA3 . 34031 1 85 . 1 1 10 10 GLY CA C 13 46.268 0.022 . 1 . . . A 9 GLY CA . 34031 1 86 . 1 1 10 10 GLY N N 15 106.627 0.000 . 1 . . . A 9 GLY N . 34031 1 87 . 1 1 11 11 ASP H H 1 8.543 0.002 . 1 . . . A 10 ASP H . 34031 1 88 . 1 1 11 11 ASP HA H 1 4.337 0.005 . 1 . . . A 10 ASP HA . 34031 1 89 . 1 1 11 11 ASP HB2 H 1 2.603 0.000 . 2 . . . A 10 ASP HB2 . 34031 1 90 . 1 1 11 11 ASP HB3 H 1 2.527 0.000 . 2 . . . A 10 ASP HB3 . 34031 1 91 . 1 1 11 11 ASP CA C 13 58.105 0.000 . 1 . . . A 10 ASP CA . 34031 1 92 . 1 1 11 11 ASP N N 15 117.579 0.000 . 1 . . . A 10 ASP N . 34031 1 93 . 1 1 12 12 ASN H H 1 8.642 0.002 . 1 . . . A 11 ASN H . 34031 1 94 . 1 1 12 12 ASN HA H 1 4.677 0.004 . 1 . . . A 11 ASN HA . 34031 1 95 . 1 1 12 12 ASN HB2 H 1 2.860 0.001 . 1 . . . A 11 ASN HB2 . 34031 1 96 . 1 1 12 12 ASN HB3 H 1 2.860 0.001 . 1 . . . A 11 ASN HB3 . 34031 1 97 . 1 1 12 12 ASN HD21 H 1 7.729 0.002 . 1 . . . A 11 ASN HD21 . 34031 1 98 . 1 1 12 12 ASN HD22 H 1 7.027 0.003 . 1 . . . A 11 ASN HD22 . 34031 1 99 . 1 1 12 12 ASN CA C 13 54.784 0.000 . 1 . . . A 11 ASN CA . 34031 1 100 . 1 1 12 12 ASN N N 15 114.637 0.000 . 1 . . . A 11 ASN N . 34031 1 101 . 1 1 12 12 ASN ND2 N 15 112.004 0.003 . 1 . . . A 11 ASN ND2 . 34031 1 102 . 1 1 13 13 ALA H H 1 7.437 0.002 . 1 . . . A 12 ALA H . 34031 1 103 . 1 1 13 13 ALA HA H 1 4.297 0.004 . 1 . . . A 12 ALA HA . 34031 1 104 . 1 1 13 13 ALA HB1 H 1 1.397 0.003 . 1 . . . A 12 ALA HB1 . 34031 1 105 . 1 1 13 13 ALA HB2 H 1 1.397 0.003 . 1 . . . A 12 ALA HB2 . 34031 1 106 . 1 1 13 13 ALA HB3 H 1 1.397 0.003 . 1 . . . A 12 ALA HB3 . 34031 1 107 . 1 1 13 13 ALA CA C 13 54.501 0.000 . 1 . . . A 12 ALA CA . 34031 1 108 . 1 1 13 13 ALA CB C 13 21.949 0.000 . 1 . . . A 12 ALA CB . 34031 1 109 . 1 1 13 13 ALA N N 15 120.776 0.000 . 1 . . . A 12 ALA N . 34031 1 110 . 1 1 14 14 THR H H 1 7.735 0.002 . 1 . . . A 13 THR H . 34031 1 111 . 1 1 14 14 THR HA H 1 4.572 0.003 . 1 . . . A 13 THR HA . 34031 1 112 . 1 1 14 14 THR HB H 1 4.830 0.003 . 1 . . . A 13 THR HB . 34031 1 113 . 1 1 14 14 THR HG21 H 1 1.454 0.002 . 1 . . . A 13 THR HG21 . 34031 1 114 . 1 1 14 14 THR HG22 H 1 1.454 0.002 . 1 . . . A 13 THR HG22 . 34031 1 115 . 1 1 14 14 THR HG23 H 1 1.454 0.002 . 1 . . . A 13 THR HG23 . 34031 1 116 . 1 1 14 14 THR CB C 13 70.310 0.000 . 1 . . . A 13 THR CB . 34031 1 117 . 1 1 14 14 THR CG2 C 13 24.583 0.000 . 1 . . . A 13 THR CG2 . 34031 1 118 . 1 1 14 14 THR N N 15 110.025 0.000 . 1 . . . A 13 THR N . 34031 1 119 . 1 1 15 15 PRO HA H 1 4.248 0.003 . 1 . . . A 14 PRO HA . 34031 1 120 . 1 1 15 15 PRO HB2 H 1 2.089 0.002 . 2 . . . A 14 PRO HB2 . 34031 1 121 . 1 1 15 15 PRO HB3 H 1 1.974 0.001 . 2 . . . A 14 PRO HB3 . 34031 1 122 . 1 1 15 15 PRO HG2 H 1 2.260 0.004 . 2 . . . A 14 PRO HG2 . 34031 1 123 . 1 1 15 15 PRO HG3 H 1 2.430 0.002 . 2 . . . A 14 PRO HG3 . 34031 1 124 . 1 1 15 15 PRO HD2 H 1 3.984 0.002 . 2 . . . A 14 PRO HD2 . 34031 1 125 . 1 1 15 15 PRO HD3 H 1 3.924 0.006 . 2 . . . A 14 PRO HD3 . 34031 1 126 . 1 1 15 15 PRO CA C 13 67.781 0.000 . 1 . . . A 14 PRO CA . 34031 1 127 . 1 1 15 15 PRO CD C 13 52.411 0.042 . 1 . . . A 14 PRO CD . 34031 1 128 . 1 1 16 16 GLU H H 1 9.072 0.002 . 1 . . . A 15 GLU H . 34031 1 129 . 1 1 16 16 GLU HA H 1 4.162 0.002 . 1 . . . A 15 GLU HA . 34031 1 130 . 1 1 16 16 GLU HB2 H 1 2.137 0.004 . 2 . . . A 15 GLU HB2 . 34031 1 131 . 1 1 16 16 GLU HB3 H 1 1.970 0.002 . 2 . . . A 15 GLU HB3 . 34031 1 132 . 1 1 16 16 GLU HG2 H 1 2.399 0.002 . 2 . . . A 15 GLU HG2 . 34031 1 133 . 1 1 16 16 GLU HG3 H 1 2.330 0.004 . 2 . . . A 15 GLU HG3 . 34031 1 134 . 1 1 16 16 GLU CG C 13 38.623 0.005 . 1 . . . A 15 GLU CG . 34031 1 135 . 1 1 16 16 GLU N N 15 116.535 0.000 . 1 . . . A 15 GLU N . 34031 1 136 . 1 1 17 17 LYS H H 1 7.868 0.002 . 1 . . . A 16 LYS H . 34031 1 137 . 1 1 17 17 LYS HA H 1 4.175 0.000 . 1 . . . A 16 LYS HA . 34031 1 138 . 1 1 17 17 LYS HB2 H 1 2.069 0.000 . 2 . . . A 16 LYS HB2 . 34031 1 139 . 1 1 17 17 LYS HB3 H 1 1.832 0.000 . 2 . . . A 16 LYS HB3 . 34031 1 140 . 1 1 17 17 LYS N N 15 120.854 0.000 . 1 . . . A 16 LYS N . 34031 1 141 . 1 1 18 18 LEU H H 1 8.415 0.003 . 1 . . . A 17 LEU H . 34031 1 142 . 1 1 18 18 LEU HA H 1 4.145 0.006 . 1 . . . A 17 LEU HA . 34031 1 143 . 1 1 18 18 LEU HB2 H 1 1.872 0.000 . 2 . . . A 17 LEU HB2 . 34031 1 144 . 1 1 18 18 LEU HB3 H 1 1.647 0.000 . 2 . . . A 17 LEU HB3 . 34031 1 145 . 1 1 18 18 LEU HD11 H 1 0.865 0.001 . 2 . . . A 17 LEU HD11 . 34031 1 146 . 1 1 18 18 LEU HD12 H 1 0.865 0.001 . 2 . . . A 17 LEU HD12 . 34031 1 147 . 1 1 18 18 LEU HD13 H 1 0.865 0.001 . 2 . . . A 17 LEU HD13 . 34031 1 148 . 1 1 18 18 LEU HD21 H 1 0.889 0.003 . 2 . . . A 17 LEU HD21 . 34031 1 149 . 1 1 18 18 LEU HD22 H 1 0.889 0.003 . 2 . . . A 17 LEU HD22 . 34031 1 150 . 1 1 18 18 LEU HD23 H 1 0.889 0.003 . 2 . . . A 17 LEU HD23 . 34031 1 151 . 1 1 18 18 LEU N N 15 120.506 0.000 . 1 . . . A 17 LEU N . 34031 1 152 . 1 1 19 19 ALA H H 1 8.421 0.001 . 1 . . . A 18 ALA H . 34031 1 153 . 1 1 19 19 ALA HA H 1 4.250 0.001 . 1 . . . A 18 ALA HA . 34031 1 154 . 1 1 19 19 ALA HB1 H 1 1.515 0.000 . 1 . . . A 18 ALA HB1 . 34031 1 155 . 1 1 19 19 ALA HB2 H 1 1.515 0.000 . 1 . . . A 18 ALA HB2 . 34031 1 156 . 1 1 19 19 ALA HB3 H 1 1.515 0.000 . 1 . . . A 18 ALA HB3 . 34031 1 157 . 1 1 19 19 ALA N N 15 121.147 0.000 . 1 . . . A 18 ALA N . 34031 1 158 . 1 1 20 20 LYS H H 1 8.015 0.002 . 1 . . . A 19 LYS H . 34031 1 159 . 1 1 20 20 LYS HA H 1 4.208 0.000 . 1 . . . A 19 LYS HA . 34031 1 160 . 1 1 20 20 LYS HB2 H 1 2.024 0.001 . 2 . . . A 19 LYS HB2 . 34031 1 161 . 1 1 20 20 LYS HB3 H 1 1.967 0.001 . 2 . . . A 19 LYS HB3 . 34031 1 162 . 1 1 20 20 LYS N N 15 119.801 0.000 . 1 . . . A 19 LYS N . 34031 1 163 . 1 1 21 21 TYR H H 1 7.948 0.002 . 1 . . . A 20 TYR H . 34031 1 164 . 1 1 21 21 TYR HA H 1 4.563 0.001 . 1 . . . A 20 TYR HA . 34031 1 165 . 1 1 21 21 TYR HB2 H 1 3.132 0.001 . 2 . . . A 20 TYR HB2 . 34031 1 166 . 1 1 21 21 TYR HB3 H 1 3.221 0.001 . 2 . . . A 20 TYR HB3 . 34031 1 167 . 1 1 21 21 TYR HD1 H 1 7.157 0.001 . 1 . . . A 20 TYR HD1 . 34031 1 168 . 1 1 21 21 TYR HD2 H 1 7.157 0.001 . 1 . . . A 20 TYR HD2 . 34031 1 169 . 1 1 21 21 TYR HE1 H 1 6.813 0.000 . 1 . . . A 20 TYR HE1 . 34031 1 170 . 1 1 21 21 TYR HE2 H 1 6.813 0.000 . 1 . . . A 20 TYR HE2 . 34031 1 171 . 1 1 21 21 TYR CA C 13 61.731 0.000 . 1 . . . A 20 TYR CA . 34031 1 172 . 1 1 21 21 TYR CD1 C 13 135.299 0.000 . 1 . . . A 20 TYR CD1 . 34031 1 173 . 1 1 21 21 TYR CD2 C 13 135.299 0.000 . 1 . . . A 20 TYR CD2 . 34031 1 174 . 1 1 21 21 TYR CE1 C 13 120.231 0.000 . 1 . . . A 20 TYR CE1 . 34031 1 175 . 1 1 21 21 TYR CE2 C 13 120.231 0.000 . 1 . . . A 20 TYR CE2 . 34031 1 176 . 1 1 21 21 TYR N N 15 117.805 0.000 . 1 . . . A 20 TYR N . 34031 1 177 . 1 1 22 22 GLN H H 1 8.105 0.002 . 1 . . . A 21 GLN H . 34031 1 178 . 1 1 22 22 GLN HA H 1 3.670 0.004 . 1 . . . A 21 GLN HA . 34031 1 179 . 1 1 22 22 GLN HB2 H 1 2.204 0.001 . 2 . . . A 21 GLN HB2 . 34031 1 180 . 1 1 22 22 GLN HB3 H 1 2.167 0.000 . 2 . . . A 21 GLN HB3 . 34031 1 181 . 1 1 22 22 GLN HG2 H 1 2.621 0.003 . 1 . . . A 21 GLN HG2 . 34031 1 182 . 1 1 22 22 GLN HG3 H 1 2.621 0.003 . 1 . . . A 21 GLN HG3 . 34031 1 183 . 1 1 22 22 GLN HE21 H 1 7.749 0.001 . 1 . . . A 21 GLN HE21 . 34031 1 184 . 1 1 22 22 GLN HE22 H 1 7.096 0.000 . 1 . . . A 21 GLN HE22 . 34031 1 185 . 1 1 22 22 GLN CA C 13 60.802 0.000 . 1 . . . A 21 GLN CA . 34031 1 186 . 1 1 22 22 GLN CG C 13 35.715 0.000 . 1 . . . A 21 GLN CG . 34031 1 187 . 1 1 22 22 GLN N N 15 115.182 0.000 . 1 . . . A 21 GLN N . 34031 1 188 . 1 1 22 22 GLN NE2 N 15 110.989 0.021 . 1 . . . A 21 GLN NE2 . 34031 1 189 . 1 1 23 23 ALA H H 1 7.928 0.000 . 1 . . . A 22 ALA H . 34031 1 190 . 1 1 23 23 ALA HA H 1 4.246 0.004 . 1 . . . A 22 ALA HA . 34031 1 191 . 1 1 23 23 ALA HB1 H 1 1.563 0.000 . 1 . . . A 22 ALA HB1 . 34031 1 192 . 1 1 23 23 ALA HB2 H 1 1.563 0.000 . 1 . . . A 22 ALA HB2 . 34031 1 193 . 1 1 23 23 ALA HB3 H 1 1.563 0.000 . 1 . . . A 22 ALA HB3 . 34031 1 194 . 1 1 23 23 ALA N N 15 121.988 0.000 . 1 . . . A 22 ALA N . 34031 1 195 . 1 1 24 24 ASP H H 1 9.182 0.002 . 1 . . . A 23 ASP H . 34031 1 196 . 1 1 24 24 ASP HA H 1 4.418 0.002 . 1 . . . A 23 ASP HA . 34031 1 197 . 1 1 24 24 ASP HB2 H 1 2.856 0.000 . 2 . . . A 23 ASP HB2 . 34031 1 198 . 1 1 24 24 ASP HB3 H 1 2.448 0.004 . 2 . . . A 23 ASP HB3 . 34031 1 199 . 1 1 24 24 ASP N N 15 121.151 0.000 . 1 . . . A 23 ASP N . 34031 1 200 . 1 1 25 25 LEU H H 1 9.211 0.001 . 1 . . . A 24 LEU H . 34031 1 201 . 1 1 25 25 LEU HA H 1 3.943 0.004 . 1 . . . A 24 LEU HA . 34031 1 202 . 1 1 25 25 LEU HB2 H 1 1.567 0.002 . 2 . . . A 24 LEU HB2 . 34031 1 203 . 1 1 25 25 LEU HB3 H 1 1.404 0.000 . 2 . . . A 24 LEU HB3 . 34031 1 204 . 1 1 25 25 LEU HD11 H 1 0.974 0.002 . 2 . . . A 24 LEU HD11 . 34031 1 205 . 1 1 25 25 LEU HD12 H 1 0.974 0.002 . 2 . . . A 24 LEU HD12 . 34031 1 206 . 1 1 25 25 LEU HD13 H 1 0.974 0.002 . 2 . . . A 24 LEU HD13 . 34031 1 207 . 1 1 25 25 LEU HD21 H 1 0.829 0.002 . 2 . . . A 24 LEU HD21 . 34031 1 208 . 1 1 25 25 LEU HD22 H 1 0.829 0.002 . 2 . . . A 24 LEU HD22 . 34031 1 209 . 1 1 25 25 LEU HD23 H 1 0.829 0.002 . 2 . . . A 24 LEU HD23 . 34031 1 210 . 1 1 25 25 LEU CA C 13 59.899 0.000 . 1 . . . A 24 LEU CA . 34031 1 211 . 1 1 25 25 LEU N N 15 123.853 0.000 . 1 . . . A 24 LEU N . 34031 1 212 . 1 1 26 26 ALA H H 1 7.771 0.002 . 1 . . . A 25 ALA H . 34031 1 213 . 1 1 26 26 ALA HA H 1 4.203 0.001 . 1 . . . A 25 ALA HA . 34031 1 214 . 1 1 26 26 ALA HB1 H 1 1.518 0.000 . 1 . . . A 25 ALA HB1 . 34031 1 215 . 1 1 26 26 ALA HB2 H 1 1.518 0.000 . 1 . . . A 25 ALA HB2 . 34031 1 216 . 1 1 26 26 ALA HB3 H 1 1.518 0.000 . 1 . . . A 25 ALA HB3 . 34031 1 217 . 1 1 26 26 ALA N N 15 120.513 0.000 . 1 . . . A 25 ALA N . 34031 1 218 . 1 1 27 27 LYS H H 1 7.896 0.002 . 1 . . . A 26 LYS H . 34031 1 219 . 1 1 27 27 LYS HA H 1 4.114 0.000 . 1 . . . A 26 LYS HA . 34031 1 220 . 1 1 27 27 LYS HB2 H 1 2.002 0.004 . 2 . . . A 26 LYS HB2 . 34031 1 221 . 1 1 27 27 LYS HB3 H 1 1.930 0.002 . 2 . . . A 26 LYS HB3 . 34031 1 222 . 1 1 27 27 LYS N N 15 118.682 0.000 . 1 . . . A 26 LYS N . 34031 1 223 . 1 1 28 28 TYR H H 1 8.260 0.002 . 1 . . . A 27 TYR H . 34031 1 224 . 1 1 28 28 TYR HA H 1 4.428 0.002 . 1 . . . A 27 TYR HA . 34031 1 225 . 1 1 28 28 TYR HB2 H 1 3.276 0.003 . 2 . . . A 27 TYR HB2 . 34031 1 226 . 1 1 28 28 TYR HB3 H 1 3.225 0.003 . 2 . . . A 27 TYR HB3 . 34031 1 227 . 1 1 28 28 TYR HD1 H 1 7.033 0.004 . 1 . . . A 27 TYR HD1 . 34031 1 228 . 1 1 28 28 TYR HD2 H 1 7.033 0.004 . 1 . . . A 27 TYR HD2 . 34031 1 229 . 1 1 28 28 TYR HE1 H 1 6.629 0.003 . 1 . . . A 27 TYR HE1 . 34031 1 230 . 1 1 28 28 TYR HE2 H 1 6.629 0.003 . 1 . . . A 27 TYR HE2 . 34031 1 231 . 1 1 28 28 TYR CD1 C 13 135.496 0.000 . 1 . . . A 27 TYR CD1 . 34031 1 232 . 1 1 28 28 TYR CD2 C 13 135.496 0.000 . 1 . . . A 27 TYR CD2 . 34031 1 233 . 1 1 28 28 TYR CE1 C 13 119.793 0.000 . 1 . . . A 27 TYR CE1 . 34031 1 234 . 1 1 28 28 TYR CE2 C 13 119.793 0.000 . 1 . . . A 27 TYR CE2 . 34031 1 235 . 1 1 28 28 TYR N N 15 119.014 0.000 . 1 . . . A 27 TYR N . 34031 1 236 . 1 1 29 29 GLN H H 1 8.407 0.001 . 1 . . . A 28 GLN H . 34031 1 237 . 1 1 29 29 GLN HA H 1 3.616 0.004 . 1 . . . A 28 GLN HA . 34031 1 238 . 1 1 29 29 GLN HB2 H 1 2.193 0.000 . 2 . . . A 28 GLN HB2 . 34031 1 239 . 1 1 29 29 GLN HB3 H 1 2.044 0.000 . 2 . . . A 28 GLN HB3 . 34031 1 240 . 1 1 29 29 GLN HG2 H 1 2.701 0.005 . 2 . . . A 28 GLN HG2 . 34031 1 241 . 1 1 29 29 GLN HG3 H 1 2.576 0.002 . 2 . . . A 28 GLN HG3 . 34031 1 242 . 1 1 29 29 GLN HE21 H 1 7.507 0.001 . 1 . . . A 28 GLN HE21 . 34031 1 243 . 1 1 29 29 GLN HE22 H 1 7.028 0.000 . 1 . . . A 28 GLN HE22 . 34031 1 244 . 1 1 29 29 GLN CA C 13 60.871 0.000 . 1 . . . A 28 GLN CA . 34031 1 245 . 1 1 29 29 GLN N N 15 115.373 0.000 . 1 . . . A 28 GLN N . 34031 1 246 . 1 1 29 29 GLN NE2 N 15 109.304 0.001 . 1 . . . A 28 GLN NE2 . 34031 1 247 . 1 1 30 30 LYS H H 1 7.601 0.002 . 1 . . . A 29 LYS H . 34031 1 248 . 1 1 30 30 LYS HA H 1 4.106 0.003 . 1 . . . A 29 LYS HA . 34031 1 249 . 1 1 30 30 LYS HB2 H 1 2.057 0.000 . 2 . . . A 29 LYS HB2 . 34031 1 250 . 1 1 30 30 LYS HB3 H 1 1.911 0.000 . 2 . . . A 29 LYS HB3 . 34031 1 251 . 1 1 30 30 LYS N N 15 120.365 0.000 . 1 . . . A 29 LYS N . 34031 1 252 . 1 1 31 31 ASP H H 1 8.988 0.002 . 1 . . . A 30 ASP H . 34031 1 253 . 1 1 31 31 ASP HA H 1 4.327 0.000 . 1 . . . A 30 ASP HA . 34031 1 254 . 1 1 31 31 ASP HB2 H 1 2.744 0.000 . 2 . . . A 30 ASP HB2 . 34031 1 255 . 1 1 31 31 ASP HB3 H 1 2.510 0.001 . 2 . . . A 30 ASP HB3 . 34031 1 256 . 1 1 31 31 ASP N N 15 119.696 0.000 . 1 . . . A 30 ASP N . 34031 1 257 . 1 1 32 32 LEU H H 1 8.986 0.002 . 1 . . . A 31 LEU H . 34031 1 258 . 1 1 32 32 LEU HA H 1 3.825 0.003 . 1 . . . A 31 LEU HA . 34031 1 259 . 1 1 32 32 LEU HB2 H 1 1.498 0.003 . 2 . . . A 31 LEU HB2 . 34031 1 260 . 1 1 32 32 LEU HB3 H 1 1.379 0.000 . 2 . . . A 31 LEU HB3 . 34031 1 261 . 1 1 32 32 LEU HD11 H 1 0.964 0.002 . 2 . . . A 31 LEU HD11 . 34031 1 262 . 1 1 32 32 LEU HD12 H 1 0.964 0.002 . 2 . . . A 31 LEU HD12 . 34031 1 263 . 1 1 32 32 LEU HD13 H 1 0.964 0.002 . 2 . . . A 31 LEU HD13 . 34031 1 264 . 1 1 32 32 LEU HD21 H 1 0.820 0.001 . 2 . . . A 31 LEU HD21 . 34031 1 265 . 1 1 32 32 LEU HD22 H 1 0.820 0.001 . 2 . . . A 31 LEU HD22 . 34031 1 266 . 1 1 32 32 LEU HD23 H 1 0.820 0.001 . 2 . . . A 31 LEU HD23 . 34031 1 267 . 1 1 32 32 LEU CA C 13 59.772 0.000 . 1 . . . A 31 LEU CA . 34031 1 268 . 1 1 32 32 LEU N N 15 121.186 0.000 . 1 . . . A 31 LEU N . 34031 1 269 . 1 1 33 33 ALA H H 1 7.584 0.003 . 1 . . . A 32 ALA H . 34031 1 270 . 1 1 33 33 ALA HA H 1 4.109 0.000 . 1 . . . A 32 ALA HA . 34031 1 271 . 1 1 33 33 ALA HB1 H 1 1.522 0.000 . 1 . . . A 32 ALA HB1 . 34031 1 272 . 1 1 33 33 ALA HB2 H 1 1.522 0.000 . 1 . . . A 32 ALA HB2 . 34031 1 273 . 1 1 33 33 ALA HB3 H 1 1.522 0.000 . 1 . . . A 32 ALA HB3 . 34031 1 274 . 1 1 33 33 ALA N N 15 121.270 0.000 . 1 . . . A 32 ALA N . 34031 1 275 . 1 1 34 34 ASP H H 1 8.152 0.002 . 1 . . . A 33 ASP H . 34031 1 276 . 1 1 34 34 ASP HA H 1 4.424 0.001 . 1 . . . A 33 ASP HA . 34031 1 277 . 1 1 34 34 ASP HB2 H 1 2.707 0.003 . 1 . . . A 33 ASP HB2 . 34031 1 278 . 1 1 34 34 ASP HB3 H 1 2.707 0.003 . 1 . . . A 33 ASP HB3 . 34031 1 279 . 1 1 34 34 ASP N N 15 116.230 0.000 . 1 . . . A 33 ASP N . 34031 1 280 . 1 1 35 35 TYR H H 1 7.957 0.003 . 1 . . . A 34 TYR H . 34031 1 281 . 1 1 35 35 TYR HA H 1 4.164 0.002 . 1 . . . A 34 TYR HA . 34031 1 282 . 1 1 35 35 TYR HB2 H 1 3.033 0.000 . 2 . . . A 34 TYR HB2 . 34031 1 283 . 1 1 35 35 TYR HB3 H 1 3.221 0.000 . 2 . . . A 34 TYR HB3 . 34031 1 284 . 1 1 35 35 TYR HD1 H 1 7.162 0.001 . 1 . . . A 34 TYR HD1 . 34031 1 285 . 1 1 35 35 TYR HD2 H 1 7.162 0.001 . 1 . . . A 34 TYR HD2 . 34031 1 286 . 1 1 35 35 TYR HE1 H 1 6.766 0.002 . 1 . . . A 34 TYR HE1 . 34031 1 287 . 1 1 35 35 TYR HE2 H 1 6.766 0.002 . 1 . . . A 34 TYR HE2 . 34031 1 288 . 1 1 35 35 TYR CD1 C 13 135.304 0.000 . 1 . . . A 34 TYR CD1 . 34031 1 289 . 1 1 35 35 TYR CD2 C 13 135.304 0.000 . 1 . . . A 34 TYR CD2 . 34031 1 290 . 1 1 35 35 TYR CE1 C 13 120.077 0.000 . 1 . . . A 34 TYR CE1 . 34031 1 291 . 1 1 35 35 TYR CE2 C 13 120.077 0.000 . 1 . . . A 34 TYR CE2 . 34031 1 292 . 1 1 35 35 TYR N N 15 120.249 0.000 . 1 . . . A 34 TYR N . 34031 1 stop_ save_