################################### # 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 34033 _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 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 34033 1 2 '2D 1H-1H NOESY' . . isotropic 34033 1 3 '2D 1H-1H TOCSY' . . isotropic 34033 1 4 '2D 1H-15N HSQC' . . isotropic 34033 1 5 '2D 1H-13C HSQC' . . isotropic 34033 1 6 '2D 1H-1H NOESY' . . isotropic 34033 1 7 '2D 1H-1H NOESY' . . isotropic 34033 1 8 '2D DQF-COSY' . . isotropic 34033 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 2.098 0.002 . 1 . . . A 0 ACE H1 . 34033 1 2 . 1 1 1 1 ACE H2 H 1 2.098 0.002 . 1 . . . A 0 ACE H2 . 34033 1 3 . 1 1 1 1 ACE H3 H 1 2.098 0.002 . 1 . . . A 0 ACE H3 . 34033 1 4 . 1 1 1 1 ACE CH3 C 13 26.034 0.000 . 1 . . . A 0 ACE CH3 . 34033 1 5 . 1 1 2 2 PRO HA H 1 3.664 0.001 . 1 . . . A 1 PRO HA . 34033 1 6 . 1 1 2 2 PRO HB2 H 1 1.757 0.001 . 2 . . . A 1 PRO HB2 . 34033 1 7 . 1 1 2 2 PRO HB3 H 1 1.896 0.004 . 2 . . . A 1 PRO HB3 . 34033 1 8 . 1 1 2 2 PRO HG2 H 1 1.897 0.003 . 2 . . . A 1 PRO HG2 . 34033 1 9 . 1 1 2 2 PRO HG3 H 1 1.758 0.003 . 2 . . . A 1 PRO HG3 . 34033 1 10 . 1 1 2 2 PRO HD2 H 1 3.496 0.003 . 2 . . . A 1 PRO HD2 . 34033 1 11 . 1 1 2 2 PRO HD3 H 1 3.573 0.001 . 2 . . . A 1 PRO HD3 . 34033 1 12 . 1 1 2 2 PRO CA C 13 62.591 0.000 . 1 . . . A 1 PRO CA . 34033 1 13 . 1 1 3 3 PRO HA H 1 4.549 0.002 . 1 . . . A 2 PRO HA . 34033 1 14 . 1 1 3 3 PRO HB2 H 1 2.372 0.005 . 2 . . . A 2 PRO HB2 . 34033 1 15 . 1 1 3 3 PRO HB3 H 1 2.103 0.002 . 2 . . . A 2 PRO HB3 . 34033 1 16 . 1 1 3 3 PRO HG2 H 1 1.760 0.002 . 2 . . . A 2 PRO HG2 . 34033 1 17 . 1 1 3 3 PRO HG3 H 1 1.708 0.007 . 2 . . . A 2 PRO HG3 . 34033 1 18 . 1 1 3 3 PRO HD2 H 1 3.207 0.002 . 2 . . . A 2 PRO HD2 . 34033 1 19 . 1 1 3 3 PRO HD3 H 1 3.302 0.006 . 2 . . . A 2 PRO HD3 . 34033 1 20 . 1 1 4 4 THR H H 1 8.672 0.008 . 1 . . . A 3 THR H . 34033 1 21 . 1 1 4 4 THR HA H 1 4.337 0.016 . 1 . . . A 3 THR HA . 34033 1 22 . 1 1 4 4 THR HB H 1 3.937 0.017 . 1 . . . A 3 THR HB . 34033 1 23 . 1 1 4 4 THR HG21 H 1 1.147 0.001 . 1 . . . A 3 THR HG21 . 34033 1 24 . 1 1 4 4 THR HG22 H 1 1.147 0.001 . 1 . . . A 3 THR HG22 . 34033 1 25 . 1 1 4 4 THR HG23 H 1 1.147 0.001 . 1 . . . A 3 THR HG23 . 34033 1 26 . 1 1 4 4 THR CA C 13 64.290 0.000 . 1 . . . A 3 THR CA . 34033 1 27 . 1 1 4 4 THR CG2 C 13 23.560 0.000 . 1 . . . A 3 THR CG2 . 34033 1 28 . 1 1 4 4 THR N N 15 114.567 0.000 . 1 . . . A 3 THR N . 34033 1 29 . 1 1 5 5 LYS H H 1 8.686 0.002 . 1 . . . A 4 LYS H . 34033 1 30 . 1 1 5 5 LYS HA H 1 2.870 0.004 . 1 . . . A 4 LYS HA . 34033 1 31 . 1 1 5 5 LYS HB2 H 1 1.425 0.003 . 2 . . . A 4 LYS HB2 . 34033 1 32 . 1 1 5 5 LYS HB3 H 1 1.370 0.005 . 2 . . . A 4 LYS HB3 . 34033 1 33 . 1 1 5 5 LYS HG2 H 1 1.122 0.005 . 2 . . . A 4 LYS HG2 . 34033 1 34 . 1 1 5 5 LYS HG3 H 1 0.647 0.003 . 2 . . . A 4 LYS HG3 . 34033 1 35 . 1 1 5 5 LYS HD2 H 1 1.370 0.004 . 1 . . . A 4 LYS HD2 . 34033 1 36 . 1 1 5 5 LYS HD3 H 1 1.370 0.004 . 1 . . . A 4 LYS HD3 . 34033 1 37 . 1 1 5 5 LYS HE2 H 1 2.864 0.002 . 2 . . . A 4 LYS HE2 . 34033 1 38 . 1 1 5 5 LYS HE3 H 1 2.903 0.000 . 2 . . . A 4 LYS HE3 . 34033 1 39 . 1 1 5 5 LYS N N 15 128.405 0.000 . 1 . . . A 4 LYS N . 34033 1 40 . 1 1 6 6 PRO HA H 1 4.495 0.002 . 1 . . . A 5 PRO HA . 34033 1 41 . 1 1 6 6 PRO HB2 H 1 2.398 0.001 . 1 . . . A 5 PRO HB2 . 34033 1 42 . 1 1 6 6 PRO HG2 H 1 1.664 0.003 . 2 . . . A 5 PRO HG2 . 34033 1 43 . 1 1 6 6 PRO HG3 H 1 1.561 0.008 . 2 . . . A 5 PRO HG3 . 34033 1 44 . 1 1 6 6 PRO HD2 H 1 3.421 0.003 . 2 . . . A 5 PRO HD2 . 34033 1 45 . 1 1 6 6 PRO HD3 H 1 3.101 0.005 . 2 . . . A 5 PRO HD3 . 34033 1 46 . 1 1 7 7 THR H H 1 8.584 0.002 . 1 . . . A 6 THR H . 34033 1 47 . 1 1 7 7 THR HG21 H 1 1.192 0.002 . 1 . . . A 6 THR HG21 . 34033 1 48 . 1 1 7 7 THR HG22 H 1 1.192 0.002 . 1 . . . A 6 THR HG22 . 34033 1 49 . 1 1 7 7 THR HG23 H 1 1.192 0.002 . 1 . . . A 6 THR HG23 . 34033 1 50 . 1 1 7 7 THR CB C 13 72.241 0.009 . 1 . . . A 6 THR CB . 34033 1 51 . 1 1 7 7 THR CG2 C 13 23.760 0.000 . 1 . . . A 6 THR CG2 . 34033 1 52 . 1 1 7 7 THR N N 15 115.866 0.000 . 1 . . . A 6 THR N . 34033 1 53 . 1 1 8 8 LYS H H 1 8.640 0.002 . 1 . . . A 7 LYS H . 34033 1 54 . 1 1 8 8 LYS HA H 1 3.258 0.004 . 1 . . . A 7 LYS HA . 34033 1 55 . 1 1 8 8 LYS HB2 H 1 1.539 0.000 . 1 . . . A 7 LYS HB2 . 34033 1 56 . 1 1 8 8 LYS HG2 H 1 0.952 0.003 . 1 . . . A 7 LYS HG2 . 34033 1 57 . 1 1 8 8 LYS HG3 H 1 0.952 0.003 . 1 . . . A 7 LYS HG3 . 34033 1 58 . 1 1 8 8 LYS HD2 H 1 1.451 0.002 . 2 . . . A 7 LYS HD2 . 34033 1 59 . 1 1 8 8 LYS HD3 H 1 1.334 0.004 . 2 . . . A 7 LYS HD3 . 34033 1 60 . 1 1 8 8 LYS HE2 H 1 2.929 0.004 . 1 . . . A 7 LYS HE2 . 34033 1 61 . 1 1 8 8 LYS HE3 H 1 2.929 0.004 . 1 . . . A 7 LYS HE3 . 34033 1 62 . 1 1 8 8 LYS CA C 13 56.791 0.000 . 1 . . . A 7 LYS CA . 34033 1 63 . 1 1 8 8 LYS N N 15 127.254 0.000 . 1 . . . A 7 LYS N . 34033 1 64 . 1 1 9 9 PRO HA H 1 4.354 0.017 . 1 . . . A 8 PRO HA . 34033 1 65 . 1 1 9 9 PRO HB2 H 1 2.181 0.014 . 2 . . . A 8 PRO HB2 . 34033 1 66 . 1 1 9 9 PRO HB3 H 1 1.777 0.013 . 2 . . . A 8 PRO HB3 . 34033 1 67 . 1 1 9 9 PRO HG2 H 1 1.704 0.014 . 2 . . . A 8 PRO HG2 . 34033 1 68 . 1 1 9 9 PRO HG3 H 1 1.696 0.005 . 2 . . . A 8 PRO HG3 . 34033 1 69 . 1 1 9 9 PRO HD2 H 1 3.006 0.013 . 2 . . . A 8 PRO HD2 . 34033 1 70 . 1 1 9 9 PRO HD3 H 1 2.849 0.007 . 2 . . . A 8 PRO HD3 . 34033 1 71 . 1 1 9 9 PRO CA C 13 64.748 0.000 . 1 . . . A 8 PRO CA . 34033 1 72 . 1 1 10 10 GLY H H 1 8.366 0.023 . 1 . . . A 9 GLY H . 34033 1 73 . 1 1 10 10 GLY HA2 H 1 3.866 0.020 . 2 . . . A 9 GLY HA2 . 34033 1 74 . 1 1 10 10 GLY HA3 H 1 4.009 0.023 . 2 . . . A 9 GLY HA3 . 34033 1 75 . 1 1 10 10 GLY N N 15 106.688 0.000 . 1 . . . A 9 GLY N . 34033 1 76 . 1 1 11 11 ASP H H 1 8.536 0.003 . 1 . . . A 10 ASP H . 34033 1 77 . 1 1 11 11 ASP HA H 1 4.344 0.008 . 1 . . . A 10 ASP HA . 34033 1 78 . 1 1 11 11 ASP HB2 H 1 2.654 0.005 . 2 . . . A 10 ASP HB2 . 34033 1 79 . 1 1 11 11 ASP HB3 H 1 2.530 0.002 . 2 . . . A 10 ASP HB3 . 34033 1 80 . 1 1 11 11 ASP N N 15 117.720 0.000 . 1 . . . A 10 ASP N . 34033 1 81 . 1 1 12 12 ASN H H 1 8.644 0.003 . 1 . . . A 11 ASN H . 34033 1 82 . 1 1 12 12 ASN HA H 1 4.670 0.004 . 1 . . . A 11 ASN HA . 34033 1 83 . 1 1 12 12 ASN HB2 H 1 2.862 0.005 . 2 . . . A 11 ASN HB2 . 34033 1 84 . 1 1 12 12 ASN HB3 H 1 2.863 0.004 . 2 . . . A 11 ASN HB3 . 34033 1 85 . 1 1 12 12 ASN HD21 H 1 7.726 0.002 . 1 . . . A 11 ASN HD21 . 34033 1 86 . 1 1 12 12 ASN HD22 H 1 7.028 0.003 . 1 . . . A 11 ASN HD22 . 34033 1 87 . 1 1 12 12 ASN CA C 13 54.809 0.000 . 1 . . . A 11 ASN CA . 34033 1 88 . 1 1 12 12 ASN CB C 13 39.586 0.000 . 1 . . . A 11 ASN CB . 34033 1 89 . 1 1 12 12 ASN N N 15 114.754 0.000 . 1 . . . A 11 ASN N . 34033 1 90 . 1 1 12 12 ASN ND2 N 15 111.990 0.007 . 1 . . . A 11 ASN ND2 . 34033 1 91 . 1 1 13 13 ALA H H 1 7.489 0.003 . 1 . . . A 12 ALA H . 34033 1 92 . 1 1 13 13 ALA HA H 1 4.288 0.001 . 1 . . . A 12 ALA HA . 34033 1 93 . 1 1 13 13 ALA HB1 H 1 1.397 0.003 . 1 . . . A 12 ALA HB1 . 34033 1 94 . 1 1 13 13 ALA HB2 H 1 1.397 0.003 . 1 . . . A 12 ALA HB2 . 34033 1 95 . 1 1 13 13 ALA HB3 H 1 1.397 0.003 . 1 . . . A 12 ALA HB3 . 34033 1 96 . 1 1 13 13 ALA CA C 13 54.706 0.000 . 1 . . . A 12 ALA CA . 34033 1 97 . 1 1 13 13 ALA CB C 13 21.868 0.000 . 1 . . . A 12 ALA CB . 34033 1 98 . 1 1 13 13 ALA N N 15 120.868 0.000 . 1 . . . A 12 ALA N . 34033 1 99 . 1 1 14 14 THR H H 1 7.700 0.002 . 1 . . . A 13 THR H . 34033 1 100 . 1 1 14 14 THR HA H 1 4.579 0.001 . 1 . . . A 13 THR HA . 34033 1 101 . 1 1 14 14 THR HB H 1 4.827 0.002 . 1 . . . A 13 THR HB . 34033 1 102 . 1 1 14 14 THR HG21 H 1 1.454 0.001 . 1 . . . A 13 THR HG21 . 34033 1 103 . 1 1 14 14 THR HG22 H 1 1.454 0.001 . 1 . . . A 13 THR HG22 . 34033 1 104 . 1 1 14 14 THR HG23 H 1 1.454 0.001 . 1 . . . A 13 THR HG23 . 34033 1 105 . 1 1 14 14 THR CB C 13 70.309 0.000 . 1 . . . A 13 THR CB . 34033 1 106 . 1 1 14 14 THR CG2 C 13 24.477 0.000 . 1 . . . A 13 THR CG2 . 34033 1 107 . 1 1 14 14 THR N N 15 110.064 0.000 . 1 . . . A 13 THR N . 34033 1 108 . 1 1 15 15 PRO HA H 1 4.257 0.000 . 1 . . . A 14 PRO HA . 34033 1 109 . 1 1 15 15 PRO HB2 H 1 1.980 0.004 . 2 . . . A 14 PRO HB2 . 34033 1 110 . 1 1 15 15 PRO HB3 H 1 1.982 0.002 . 2 . . . A 14 PRO HB3 . 34033 1 111 . 1 1 15 15 PRO HG2 H 1 2.261 0.001 . 2 . . . A 14 PRO HG2 . 34033 1 112 . 1 1 15 15 PRO HG3 H 1 2.091 0.007 . 2 . . . A 14 PRO HG3 . 34033 1 113 . 1 1 15 15 PRO HD2 H 1 3.925 0.004 . 2 . . . A 14 PRO HD2 . 34033 1 114 . 1 1 15 15 PRO HD3 H 1 3.985 0.001 . 2 . . . A 14 PRO HD3 . 34033 1 115 . 1 1 15 15 PRO CA C 13 67.775 0.000 . 1 . . . A 14 PRO CA . 34033 1 116 . 1 1 16 16 GLU H H 1 9.074 0.005 . 1 . . . A 15 GLU H . 34033 1 117 . 1 1 16 16 GLU HA H 1 4.167 0.004 . 1 . . . A 15 GLU HA . 34033 1 118 . 1 1 16 16 GLU HB2 H 1 1.973 0.003 . 2 . . . A 15 GLU HB2 . 34033 1 119 . 1 1 16 16 GLU HB3 H 1 2.141 0.003 . 2 . . . A 15 GLU HB3 . 34033 1 120 . 1 1 16 16 GLU HG2 H 1 2.345 0.002 . 2 . . . A 15 GLU HG2 . 34033 1 121 . 1 1 16 16 GLU HG3 H 1 2.420 0.014 . 2 . . . A 15 GLU HG3 . 34033 1 122 . 1 1 16 16 GLU N N 15 116.636 0.000 . 1 . . . A 15 GLU N . 34033 1 123 . 1 1 17 17 LYS H H 1 7.882 0.002 . 1 . . . A 16 LYS H . 34033 1 124 . 1 1 17 17 LYS HA H 1 4.179 0.013 . 1 . . . A 16 LYS HA . 34033 1 125 . 1 1 17 17 LYS HB2 H 1 1.830 0.003 . 2 . . . A 16 LYS HB2 . 34033 1 126 . 1 1 17 17 LYS HB3 H 1 2.076 0.003 . 2 . . . A 16 LYS HB3 . 34033 1 127 . 1 1 17 17 LYS N N 15 120.750 0.000 . 1 . . . A 16 LYS N . 34033 1 128 . 1 1 18 18 LEU H H 1 8.398 0.002 . 1 . . . A 17 LEU H . 34033 1 129 . 1 1 18 18 LEU HA H 1 4.157 0.004 . 1 . . . A 17 LEU HA . 34033 1 130 . 1 1 18 18 LEU HB2 H 1 1.893 0.002 . 2 . . . A 17 LEU HB2 . 34033 1 131 . 1 1 18 18 LEU HB3 H 1 1.653 0.004 . 2 . . . A 17 LEU HB3 . 34033 1 132 . 1 1 18 18 LEU HD11 H 1 0.863 0.001 . 2 . . . A 17 LEU HD11 . 34033 1 133 . 1 1 18 18 LEU HD12 H 1 0.863 0.001 . 2 . . . A 17 LEU HD12 . 34033 1 134 . 1 1 18 18 LEU HD13 H 1 0.863 0.001 . 2 . . . A 17 LEU HD13 . 34033 1 135 . 1 1 18 18 LEU HD21 H 1 0.892 0.001 . 2 . . . A 17 LEU HD21 . 34033 1 136 . 1 1 18 18 LEU HD22 H 1 0.892 0.001 . 2 . . . A 17 LEU HD22 . 34033 1 137 . 1 1 18 18 LEU HD23 H 1 0.892 0.001 . 2 . . . A 17 LEU HD23 . 34033 1 138 . 1 1 18 18 LEU CD1 C 13 25.004 0.000 . 2 . . . A 17 LEU CD1 . 34033 1 139 . 1 1 18 18 LEU CD2 C 13 26.959 0.000 . 2 . . . A 17 LEU CD2 . 34033 1 140 . 1 1 18 18 LEU N N 15 120.611 0.000 . 1 . . . A 17 LEU N . 34033 1 141 . 1 1 19 19 ALA H H 1 8.427 0.003 . 1 . . . A 18 ALA H . 34033 1 142 . 1 1 19 19 ALA HA H 1 4.261 0.003 . 1 . . . A 18 ALA HA . 34033 1 143 . 1 1 19 19 ALA HB1 H 1 1.521 0.005 . 1 . . . A 18 ALA HB1 . 34033 1 144 . 1 1 19 19 ALA HB2 H 1 1.521 0.005 . 1 . . . A 18 ALA HB2 . 34033 1 145 . 1 1 19 19 ALA HB3 H 1 1.521 0.005 . 1 . . . A 18 ALA HB3 . 34033 1 146 . 1 1 19 19 ALA N N 15 121.386 0.000 . 1 . . . A 18 ALA N . 34033 1 147 . 1 1 20 20 LYS H H 1 8.045 0.002 . 1 . . . A 19 LYS H . 34033 1 148 . 1 1 20 20 LYS HA H 1 4.210 0.011 . 1 . . . A 19 LYS HA . 34033 1 149 . 1 1 20 20 LYS HB2 H 1 1.972 0.002 . 2 . . . A 19 LYS HB2 . 34033 1 150 . 1 1 20 20 LYS HB3 H 1 2.045 0.002 . 2 . . . A 19 LYS HB3 . 34033 1 151 . 1 1 20 20 LYS HG2 H 1 1.523 0.007 . 2 . . . A 19 LYS HG2 . 34033 1 152 . 1 1 20 20 LYS HG3 H 1 1.526 0.007 . 2 . . . A 19 LYS HG3 . 34033 1 153 . 1 1 20 20 LYS N N 15 119.950 0.000 . 1 . . . A 19 LYS N . 34033 1 154 . 1 1 21 21 4PH H H 1 7.965 0.006 . 1 . . . A 20 4PH H . 34033 1 155 . 1 1 21 21 4PH H33 H 1 2.289 0.003 . 1 . . . A 20 4PH H33 . 34033 1 156 . 1 1 21 21 4PH H33A H 1 2.289 0.003 . 1 . . . A 20 4PH H33A . 34033 1 157 . 1 1 21 21 4PH H33B H 1 2.289 0.003 . 1 . . . A 20 4PH H33B . 34033 1 158 . 1 1 21 21 4PH C33 C 13 25.153 0.000 . 1 . . . A 20 4PH C33 . 34033 1 159 . 1 1 21 21 4PH N N 15 117.996 0.000 . 1 . . . A 20 4PH N . 34033 1 160 . 1 1 21 21 4PH CA C 13 61.713 0.000 . 1 . . . A 20 4PH CA . 34033 1 161 . 1 1 21 21 4PH CD1 C 13 133.980 0.000 . 1 . . . A 20 4PH CD1 . 34033 1 162 . 1 1 21 21 4PH CD2 C 13 133.980 0.000 . 1 . . . A 20 4PH CD2 . 34033 1 163 . 1 1 21 21 4PH CE1 C 13 134.191 0.000 . 1 . . . A 20 4PH CE1 . 34033 1 164 . 1 1 21 21 4PH CE2 C 13 134.191 0.000 . 1 . . . A 20 4PH CE2 . 34033 1 165 . 1 1 21 21 4PH HA H 1 4.588 0.002 . 1 . . . A 20 4PH HA . 34033 1 166 . 1 1 21 21 4PH HB2 H 1 3.249 0.005 . 2 . . . A 20 4PH HB2 . 34033 1 167 . 1 1 21 21 4PH HB3 H 1 3.174 0.009 . 2 . . . A 20 4PH HB3 . 34033 1 168 . 1 1 21 21 4PH HD1 H 1 7.194 0.003 . 1 . . . A 20 4PH HD1 . 34033 1 169 . 1 1 21 21 4PH HD2 H 1 7.195 0.003 . 1 . . . A 20 4PH HD2 . 34033 1 170 . 1 1 21 21 4PH HE1 H 1 6.974 0.003 . 1 . . . A 20 4PH HE1 . 34033 1 171 . 1 1 21 21 4PH HE2 H 1 6.975 0.005 . 1 . . . A 20 4PH HE2 . 34033 1 172 . 1 1 22 22 GLN H H 1 8.019 0.013 . 1 . . . A 21 GLN H . 34033 1 173 . 1 1 22 22 GLN HA H 1 3.705 0.005 . 1 . . . A 21 GLN HA . 34033 1 174 . 1 1 22 22 GLN HB2 H 1 2.193 0.014 . 2 . . . A 21 GLN HB2 . 34033 1 175 . 1 1 22 22 GLN HB3 H 1 2.180 0.007 . 2 . . . A 21 GLN HB3 . 34033 1 176 . 1 1 22 22 GLN HG2 H 1 2.688 0.000 . 2 . . . A 21 GLN HG2 . 34033 1 177 . 1 1 22 22 GLN HG3 H 1 2.620 0.002 . 2 . . . A 21 GLN HG3 . 34033 1 178 . 1 1 22 22 GLN HE21 H 1 7.092 0.002 . 1 . . . A 21 GLN HE21 . 34033 1 179 . 1 1 22 22 GLN HE22 H 1 7.773 0.002 . 1 . . . A 21 GLN HE22 . 34033 1 180 . 1 1 22 22 GLN CA C 13 60.682 0.000 . 1 . . . A 21 GLN CA . 34033 1 181 . 1 1 22 22 GLN N N 15 114.882 0.000 . 1 . . . A 21 GLN N . 34033 1 182 . 1 1 22 22 GLN NE2 N 15 111.268 0.010 . 1 . . . A 21 GLN NE2 . 34033 1 183 . 1 1 23 23 ALA H H 1 7.974 0.003 . 1 . . . A 22 ALA H . 34033 1 184 . 1 1 23 23 ALA HA H 1 4.235 0.002 . 1 . . . A 22 ALA HA . 34033 1 185 . 1 1 23 23 ALA HB1 H 1 1.563 0.004 . 1 . . . A 22 ALA HB1 . 34033 1 186 . 1 1 23 23 ALA HB2 H 1 1.563 0.004 . 1 . . . A 22 ALA HB2 . 34033 1 187 . 1 1 23 23 ALA HB3 H 1 1.563 0.004 . 1 . . . A 22 ALA HB3 . 34033 1 188 . 1 1 23 23 ALA CB C 13 19.965 0.000 . 1 . . . A 22 ALA CB . 34033 1 189 . 1 1 23 23 ALA N N 15 122.202 0.000 . 1 . . . A 22 ALA N . 34033 1 190 . 1 1 24 24 ASP H H 1 9.186 0.002 . 1 . . . A 23 ASP H . 34033 1 191 . 1 1 24 24 ASP HA H 1 4.427 0.002 . 1 . . . A 23 ASP HA . 34033 1 192 . 1 1 24 24 ASP HB2 H 1 2.845 0.006 . 2 . . . A 23 ASP HB2 . 34033 1 193 . 1 1 24 24 ASP HB3 H 1 2.475 0.005 . 2 . . . A 23 ASP HB3 . 34033 1 194 . 1 1 24 24 ASP N N 15 121.250 0.000 . 1 . . . A 23 ASP N . 34033 1 195 . 1 1 25 25 LEU H H 1 9.086 0.003 . 1 . . . A 24 LEU H . 34033 1 196 . 1 1 25 25 LEU HA H 1 3.916 0.002 . 1 . . . A 24 LEU HA . 34033 1 197 . 1 1 25 25 LEU HB2 H 1 1.571 0.008 . 2 . . . A 24 LEU HB2 . 34033 1 198 . 1 1 25 25 LEU HB3 H 1 0.931 0.003 . 2 . . . A 24 LEU HB3 . 34033 1 199 . 1 1 25 25 LEU HD11 H 1 0.807 0.003 . 2 . . . A 24 LEU HD11 . 34033 1 200 . 1 1 25 25 LEU HD12 H 1 0.807 0.003 . 2 . . . A 24 LEU HD12 . 34033 1 201 . 1 1 25 25 LEU HD13 H 1 0.807 0.003 . 2 . . . A 24 LEU HD13 . 34033 1 202 . 1 1 25 25 LEU HD21 H 1 0.809 0.002 . 2 . . . A 24 LEU HD21 . 34033 1 203 . 1 1 25 25 LEU HD22 H 1 0.809 0.002 . 2 . . . A 24 LEU HD22 . 34033 1 204 . 1 1 25 25 LEU HD23 H 1 0.809 0.002 . 2 . . . A 24 LEU HD23 . 34033 1 205 . 1 1 25 25 LEU CA C 13 59.713 0.000 . 1 . . . A 24 LEU CA . 34033 1 206 . 1 1 25 25 LEU N N 15 123.895 0.000 . 1 . . . A 24 LEU N . 34033 1 207 . 1 1 26 26 ALA H H 1 7.811 0.002 . 1 . . . A 25 ALA H . 34033 1 208 . 1 1 26 26 ALA HA H 1 4.200 0.001 . 1 . . . A 25 ALA HA . 34033 1 209 . 1 1 26 26 ALA HB1 H 1 1.522 0.006 . 1 . . . A 25 ALA HB1 . 34033 1 210 . 1 1 26 26 ALA HB2 H 1 1.522 0.006 . 1 . . . A 25 ALA HB2 . 34033 1 211 . 1 1 26 26 ALA HB3 H 1 1.522 0.006 . 1 . . . A 25 ALA HB3 . 34033 1 212 . 1 1 26 26 ALA N N 15 120.618 0.000 . 1 . . . A 25 ALA N . 34033 1 213 . 1 1 27 27 LYS H H 1 7.931 0.003 . 1 . . . A 26 LYS H . 34033 1 214 . 1 1 27 27 LYS HA H 1 4.108 0.006 . 1 . . . A 26 LYS HA . 34033 1 215 . 1 1 27 27 LYS HB2 H 1 1.928 0.007 . 2 . . . A 26 LYS HB2 . 34033 1 216 . 1 1 27 27 LYS HB3 H 1 2.018 0.007 . 2 . . . A 26 LYS HB3 . 34033 1 217 . 1 1 27 27 LYS HG2 H 1 1.521 0.007 . 2 . . . A 26 LYS HG2 . 34033 1 218 . 1 1 27 27 LYS HG3 H 1 1.520 0.008 . 2 . . . A 26 LYS HG3 . 34033 1 219 . 1 1 27 27 LYS N N 15 118.772 0.000 . 1 . . . A 26 LYS N . 34033 1 220 . 1 1 28 28 4PH H H 1 8.198 0.003 . 1 . . . A 27 4PH H . 34033 1 221 . 1 1 28 28 4PH H33 H 1 2.338 0.001 . 1 . . . A 27 4PH H33 . 34033 1 222 . 1 1 28 28 4PH H33A H 1 2.338 0.001 . 1 . . . A 27 4PH H33A . 34033 1 223 . 1 1 28 28 4PH H33B H 1 2.338 0.001 . 1 . . . A 27 4PH H33B . 34033 1 224 . 1 1 28 28 4PH C33 C 13 25.846 0.000 . 1 . . . A 27 4PH C33 . 34033 1 225 . 1 1 28 28 4PH N N 15 119.122 0.000 . 1 . . . A 27 4PH N . 34033 1 226 . 1 1 28 28 4PH CD1 C 13 133.969 0.000 . 1 . . . A 27 4PH CD1 . 34033 1 227 . 1 1 28 28 4PH CD2 C 13 133.969 0.000 . 1 . . . A 27 4PH CD2 . 34033 1 228 . 1 1 28 28 4PH CE1 C 13 134.237 0.000 . 1 . . . A 27 4PH CE1 . 34033 1 229 . 1 1 28 28 4PH CE2 C 13 134.237 0.000 . 1 . . . A 27 4PH CE2 . 34033 1 230 . 1 1 28 28 4PH HA H 1 4.444 0.007 . 1 . . . A 27 4PH HA . 34033 1 231 . 1 1 28 28 4PH HB2 H 1 3.249 0.004 . 2 . . . A 27 4PH HB2 . 34033 1 232 . 1 1 28 28 4PH HB3 H 1 3.317 0.002 . 2 . . . A 27 4PH HB3 . 34033 1 233 . 1 1 28 28 4PH HD1 H 1 7.066 0.005 . 1 . . . A 27 4PH HD1 . 34033 1 234 . 1 1 28 28 4PH HD2 H 1 7.065 0.005 . 1 . . . A 27 4PH HD2 . 34033 1 235 . 1 1 28 28 4PH HE1 H 1 7.038 0.005 . 1 . . . A 27 4PH HE1 . 34033 1 236 . 1 1 28 28 4PH HE2 H 1 7.038 0.004 . 1 . . . A 27 4PH HE2 . 34033 1 237 . 1 1 29 29 GLN H H 1 8.321 0.002 . 1 . . . A 28 GLN H . 34033 1 238 . 1 1 29 29 GLN HA H 1 3.641 0.003 . 1 . . . A 28 GLN HA . 34033 1 239 . 1 1 29 29 GLN HB2 H 1 2.050 0.003 . 2 . . . A 28 GLN HB2 . 34033 1 240 . 1 1 29 29 GLN HB3 H 1 2.184 0.003 . 2 . . . A 28 GLN HB3 . 34033 1 241 . 1 1 29 29 GLN HG2 H 1 2.561 0.011 . 2 . . . A 28 GLN HG2 . 34033 1 242 . 1 1 29 29 GLN HG3 H 1 2.681 0.015 . 2 . . . A 28 GLN HG3 . 34033 1 243 . 1 1 29 29 GLN HE21 H 1 7.490 0.015 . 1 . . . A 28 GLN HE21 . 34033 1 244 . 1 1 29 29 GLN HE22 H 1 6.997 0.003 . 1 . . . A 28 GLN HE22 . 34033 1 245 . 1 1 29 29 GLN CA C 13 60.727 0.000 . 1 . . . A 28 GLN CA . 34033 1 246 . 1 1 29 29 GLN N N 15 115.082 0.000 . 1 . . . A 28 GLN N . 34033 1 247 . 1 1 29 29 GLN NE2 N 15 109.316 0.002 . 1 . . . A 28 GLN NE2 . 34033 1 248 . 1 1 30 30 LYS H H 1 7.708 0.002 . 1 . . . A 29 LYS H . 34033 1 249 . 1 1 30 30 LYS HA H 1 4.099 0.004 . 1 . . . A 29 LYS HA . 34033 1 250 . 1 1 30 30 LYS HB2 H 1 1.906 0.002 . 2 . . . A 29 LYS HB2 . 34033 1 251 . 1 1 30 30 LYS HB3 H 1 2.046 0.006 . 2 . . . A 29 LYS HB3 . 34033 1 252 . 1 1 30 30 LYS N N 15 120.479 0.000 . 1 . . . A 29 LYS N . 34033 1 253 . 1 1 31 31 ASP H H 1 8.935 0.002 . 1 . . . A 30 ASP H . 34033 1 254 . 1 1 31 31 ASP HA H 1 4.325 0.007 . 1 . . . A 30 ASP HA . 34033 1 255 . 1 1 31 31 ASP HB2 H 1 2.756 0.003 . 2 . . . A 30 ASP HB2 . 34033 1 256 . 1 1 31 31 ASP HB3 H 1 2.525 0.003 . 2 . . . A 30 ASP HB3 . 34033 1 257 . 1 1 31 31 ASP N N 15 119.619 0.000 . 1 . . . A 30 ASP N . 34033 1 258 . 1 1 32 32 LEU H H 1 8.709 0.003 . 1 . . . A 31 LEU H . 34033 1 259 . 1 1 32 32 LEU HA H 1 3.840 0.003 . 1 . . . A 31 LEU HA . 34033 1 260 . 1 1 32 32 LEU HB2 H 1 1.481 0.002 . 2 . . . A 31 LEU HB2 . 34033 1 261 . 1 1 32 32 LEU HB3 H 1 1.381 0.001 . 2 . . . A 31 LEU HB3 . 34033 1 262 . 1 1 32 32 LEU HD11 H 1 1.013 0.004 . 2 . . . A 31 LEU HD11 . 34033 1 263 . 1 1 32 32 LEU HD12 H 1 1.013 0.004 . 2 . . . A 31 LEU HD12 . 34033 1 264 . 1 1 32 32 LEU HD13 H 1 1.013 0.004 . 2 . . . A 31 LEU HD13 . 34033 1 265 . 1 1 32 32 LEU HD21 H 1 0.762 0.003 . 2 . . . A 31 LEU HD21 . 34033 1 266 . 1 1 32 32 LEU HD22 H 1 0.762 0.003 . 2 . . . A 31 LEU HD22 . 34033 1 267 . 1 1 32 32 LEU HD23 H 1 0.762 0.003 . 2 . . . A 31 LEU HD23 . 34033 1 268 . 1 1 32 32 LEU CA C 13 59.492 0.000 . 1 . . . A 31 LEU CA . 34033 1 269 . 1 1 32 32 LEU N N 15 120.711 0.000 . 1 . . . A 31 LEU N . 34033 1 270 . 1 1 33 33 ALA H H 1 7.600 0.002 . 1 . . . A 32 ALA H . 34033 1 271 . 1 1 33 33 ALA HA H 1 4.111 0.002 . 1 . . . A 32 ALA HA . 34033 1 272 . 1 1 33 33 ALA HB1 H 1 1.509 0.003 . 1 . . . A 32 ALA HB1 . 34033 1 273 . 1 1 33 33 ALA HB2 H 1 1.509 0.003 . 1 . . . A 32 ALA HB2 . 34033 1 274 . 1 1 33 33 ALA HB3 H 1 1.509 0.003 . 1 . . . A 32 ALA HB3 . 34033 1 275 . 1 1 33 33 ALA N N 15 121.106 0.000 . 1 . . . A 32 ALA N . 34033 1 276 . 1 1 34 34 ASP H H 1 8.161 0.002 . 1 . . . A 33 ASP H . 34033 1 277 . 1 1 34 34 ASP HA H 1 4.433 0.001 . 1 . . . A 33 ASP HA . 34033 1 278 . 1 1 34 34 ASP HB2 H 1 2.677 0.007 . 2 . . . A 33 ASP HB2 . 34033 1 279 . 1 1 34 34 ASP HB3 H 1 2.679 0.004 . 2 . . . A 33 ASP HB3 . 34033 1 280 . 1 1 34 34 ASP N N 15 116.322 0.000 . 1 . . . A 33 ASP N . 34033 1 281 . 1 1 35 35 4PH H H 1 7.976 0.003 . 1 . . . A 34 4PH H . 34033 1 282 . 1 1 35 35 4PH H33 H 1 2.285 0.005 . 1 . . . A 34 4PH H33 . 34033 1 283 . 1 1 35 35 4PH H33A H 1 2.285 0.005 . 1 . . . A 34 4PH H33A . 34033 1 284 . 1 1 35 35 4PH H33B H 1 2.285 0.005 . 1 . . . A 34 4PH H33B . 34033 1 285 . 1 1 35 35 4PH C33 C 13 25.271 0.000 . 1 . . . A 34 4PH C33 . 34033 1 286 . 1 1 35 35 4PH N N 15 119.991 0.000 . 1 . . . A 34 4PH N . 34033 1 287 . 1 1 35 35 4PH CD1 C 13 134.080 0.000 . 1 . . . A 34 4PH CD1 . 34033 1 288 . 1 1 35 35 4PH CD2 C 13 134.080 0.000 . 1 . . . A 34 4PH CD2 . 34033 1 289 . 1 1 35 35 4PH CE1 C 13 134.034 0.000 . 1 . . . A 34 4PH CE1 . 34033 1 290 . 1 1 35 35 4PH CE2 C 13 134.034 0.000 . 1 . . . A 34 4PH CE2 . 34033 1 291 . 1 1 35 35 4PH HA H 1 4.235 0.007 . 1 . . . A 34 4PH HA . 34033 1 292 . 1 1 35 35 4PH HB2 H 1 3.197 0.005 . 2 . . . A 34 4PH HB2 . 34033 1 293 . 1 1 35 35 4PH HB3 H 1 3.092 0.004 . 2 . . . A 34 4PH HB3 . 34033 1 294 . 1 1 35 35 4PH HD1 H 1 7.186 0.007 . 1 . . . A 34 4PH HD1 . 34033 1 295 . 1 1 35 35 4PH HD2 H 1 7.189 0.004 . 1 . . . A 34 4PH HD2 . 34033 1 296 . 1 1 35 35 4PH HE1 H 1 7.168 0.004 . 1 . . . A 34 4PH HE1 . 34033 1 297 . 1 1 35 35 4PH HE2 H 1 7.167 0.004 . 1 . . . A 34 4PH HE2 . 34033 1 stop_ save_