################################### # 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 36115 _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-1H NOESY' 2 $sample_2 isotropic 36115 1 2 '3D 1H-15N TOCSY' 1 $sample_1 isotropic 36115 1 3 '3D 1H-15N NOESY' 1 $sample_1 isotropic 36115 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 SER H H 1 8.133 0.00 . 1 . . . . A 8 SER H1 . 36115 1 2 . 1 1 1 1 SER HA H 1 4.490 0.00 . 1 . . . . A 8 SER HA . 36115 1 3 . 1 1 1 1 SER HB3 H 1 3.807 0.00 . 2 . . . . A 8 SER HB3 . 36115 1 4 . 1 1 1 1 SER N N 15 114.007 0.01 . 1 . . . . A 8 SER N . 36115 1 5 . 1 1 2 2 GLY H H 1 8.122 0.00 . 1 . . . . A 9 GLY H . 36115 1 6 . 1 1 2 2 GLY HA3 H 1 4.092 0.00 . 2 . . . . A 9 GLY HA3 . 36115 1 7 . 1 1 2 2 GLY N N 15 110.144 0.00 . 1 . . . . A 9 GLY N . 36115 1 8 . 1 1 3 3 PRO HA H 1 4.461 0.00 . 1 . . . . A 10 PRO HA . 36115 1 9 . 1 1 3 3 PRO HB2 H 1 2.265 0.00 . 2 . . . . A 10 PRO HB2 . 36115 1 10 . 1 1 3 3 PRO HB3 H 1 1.917 0.00 . 2 . . . . A 10 PRO HB3 . 36115 1 11 . 1 1 3 3 PRO HD2 H 1 3.571 0.00 . 2 . . . . A 10 PRO HD2 . 36115 1 12 . 1 1 3 3 PRO HD3 H 1 3.470 0.10 . 2 . . . . A 10 PRO HD3 . 36115 1 13 . 1 1 4 4 LEU H H 1 8.648 0.00 . 1 . . . . A 11 LEU H . 36115 1 14 . 1 1 4 4 LEU HA H 1 4.150 0.00 . 1 . . . . A 11 LEU HA . 36115 1 15 . 1 1 4 4 LEU HB2 H 1 1.786 0.01 . 2 . . . . A 11 LEU HB2 . 36115 1 16 . 1 1 4 4 LEU HB3 H 1 1.366 0.01 . 2 . . . . A 11 LEU HB3 . 36115 1 17 . 1 1 4 4 LEU HD11 H 1 0.766 0.01 . 2 . . . . A 11 LEU HD11 . 36115 1 18 . 1 1 4 4 LEU HD12 H 1 0.766 0.01 . 2 . . . . A 11 LEU HD12 . 36115 1 19 . 1 1 4 4 LEU HD13 H 1 0.766 0.01 . 2 . . . . A 11 LEU HD13 . 36115 1 20 . 1 1 4 4 LEU HD21 H 1 1.058 0.00 . 2 . . . . A 11 LEU HD21 . 36115 1 21 . 1 1 4 4 LEU HD22 H 1 1.058 0.00 . 2 . . . . A 11 LEU HD22 . 36115 1 22 . 1 1 4 4 LEU HD23 H 1 1.058 0.00 . 2 . . . . A 11 LEU HD23 . 36115 1 23 . 1 1 4 4 LEU N N 15 122.191 0.00 . 1 . . . . A 11 LEU N . 36115 1 24 . 1 1 5 5 PRO HA H 1 4.461 0.00 . 1 . . . . A 12 PRO HA . 36115 1 25 . 1 1 5 5 PRO HB2 H 1 2.417 0.01 . 2 . . . . A 12 PRO HB2 . 36115 1 26 . 1 1 5 5 PRO HB3 H 1 1.986 0.00 . 2 . . . . A 12 PRO HB3 . 36115 1 27 . 1 1 5 5 PRO HG2 H 1 1.543 0.00 . 2 . . . . A 12 PRO HG2 . 36115 1 28 . 1 1 5 5 PRO HD2 H 1 3.365 0.00 . 2 . . . . A 12 PRO HD2 . 36115 1 29 . 1 1 5 5 PRO HD3 H 1 2.901 0.00 . 2 . . . . A 12 PRO HD3 . 36115 1 30 . 1 1 6 6 ASP H H 1 8.378 0.00 . 1 . . . . A 13 ASP H . 36115 1 31 . 1 1 6 6 ASP HA H 1 4.416 0.00 . 1 . . . . A 13 ASP HA . 36115 1 32 . 1 1 6 6 ASP HB2 H 1 2.699 0.00 . 2 . . . . A 13 ASP HB2 . 36115 1 33 . 1 1 6 6 ASP HB3 H 1 2.589 0.00 . 2 . . . . A 13 ASP HB3 . 36115 1 34 . 1 1 6 6 ASP N N 15 119.879 0.01 . 1 . . . . A 13 ASP N . 36115 1 35 . 1 1 7 7 GLY H H 1 8.795 0.00 . 1 . . . . A 14 GLY H . 36115 1 36 . 1 1 7 7 GLY HA2 H 1 4.209 0.01 . 2 . . . . A 14 GLY HA2 . 36115 1 37 . 1 1 7 7 GLY HA3 H 1 3.779 0.00 . 2 . . . . A 14 GLY HA3 . 36115 1 38 . 1 1 7 7 GLY N N 15 112.773 0.01 . 1 . . . . A 14 GLY N . 36115 1 39 . 1 1 8 8 TRP H H 1 7.910 0.00 . 1 . . . . A 15 TRP H . 36115 1 40 . 1 1 8 8 TRP HA H 1 5.999 0.00 . 1 . . . . A 15 TRP HA . 36115 1 41 . 1 1 8 8 TRP HB2 H 1 3.283 0.00 . 2 . . . . A 15 TRP HB2 . 36115 1 42 . 1 1 8 8 TRP HB3 H 1 2.987 0.00 . 2 . . . . A 15 TRP HB3 . 36115 1 43 . 1 1 8 8 TRP HD1 H 1 7.025 0.00 . 1 . . . . A 15 TRP HD1 . 36115 1 44 . 1 1 8 8 TRP HE1 H 1 10.329 0.00 . 1 . . . . A 15 TRP HE1 . 36115 1 45 . 1 1 8 8 TRP HE3 H 1 7.414 0.00 . 1 . . . . A 15 TRP HE3 . 36115 1 46 . 1 1 8 8 TRP HZ2 H 1 7.475 0.00 . 1 . . . . A 15 TRP HZ2 . 36115 1 47 . 1 1 8 8 TRP HZ3 H 1 6.825 0.00 . 1 . . . . A 15 TRP HZ3 . 36115 1 48 . 1 1 8 8 TRP HH2 H 1 7.179 0.00 . 1 . . . . A 15 TRP HH2 . 36115 1 49 . 1 1 8 8 TRP N N 15 117.741 0.01 . 1 . . . . A 15 TRP N . 36115 1 50 . 1 1 8 8 TRP NE1 N 15 108.226 0.01 . 1 . . . . A 15 TRP NE1 . 36115 1 51 . 1 1 9 9 GLU H H 1 9.519 0.00 . 1 . . . . A 16 GLU H . 36115 1 52 . 1 1 9 9 GLU HA H 1 4.729 0.01 . 1 . . . . A 16 GLU HA . 36115 1 53 . 1 1 9 9 GLU HB2 H 1 2.068 0.01 . 2 . . . . A 16 GLU HB2 . 36115 1 54 . 1 1 9 9 GLU HB3 H 1 1.986 0.00 . 2 . . . . A 16 GLU HB3 . 36115 1 55 . 1 1 9 9 GLU HG2 H 1 2.353 0.00 . 2 . . . . A 16 GLU HG2 . 36115 1 56 . 1 1 9 9 GLU HG3 H 1 2.217 0.01 . 2 . . . . A 16 GLU HG3 . 36115 1 57 . 1 1 9 9 GLU N N 15 121.266 0.01 . 1 . . . . A 16 GLU N . 36115 1 58 . 1 1 10 10 GLN H H 1 8.956 0.00 . 1 . . . . A 17 GLN H . 36115 1 59 . 1 1 10 10 GLN HA H 1 4.499 0.00 . 1 . . . . A 17 GLN HA . 36115 1 60 . 1 1 10 10 GLN HB3 H 1 1.945 0.01 . 2 . . . . A 17 GLN HB3 . 36115 1 61 . 1 1 10 10 GLN HG3 H 1 2.125 0.01 . 2 . . . . A 17 GLN HG3 . 36115 1 62 . 1 1 10 10 GLN HE21 H 1 7.003 0.00 . 2 . . . . A 17 GLN HE21 . 36115 1 63 . 1 1 10 10 GLN HE22 H 1 7.266 0.00 . 2 . . . . A 17 GLN HE22 . 36115 1 64 . 1 1 10 10 GLN N N 15 125.626 0.00 . 1 . . . . A 17 GLN N . 36115 1 65 . 1 1 10 10 GLN NE2 N 15 112.651 0.00 . 1 . . . . A 17 GLN NE2 . 36115 1 66 . 1 1 11 11 ALA H H 1 8.694 0.00 . 1 . . . . A 18 ALA H . 36115 1 67 . 1 1 11 11 ALA HA H 1 4.410 0.00 . 1 . . . . A 18 ALA HA . 36115 1 68 . 1 1 11 11 ALA HB1 H 1 0.465 0.00 . 1 . . . . A 18 ALA HB1 . 36115 1 69 . 1 1 11 11 ALA HB2 H 1 0.465 0.00 . 1 . . . . A 18 ALA HB2 . 36115 1 70 . 1 1 11 11 ALA HB3 H 1 0.465 0.00 . 1 . . . . A 18 ALA HB3 . 36115 1 71 . 1 1 11 11 ALA N N 15 109.133 0.00 . 1 . . . . A 18 ALA N . 36115 1 72 . 1 1 12 12 MET H H 1 8.005 0.00 . 1 . . . . A 19 MET H . 36115 1 73 . 1 1 12 12 MET HA H 1 5.575 0.00 . 1 . . . . A 19 MET HA . 36115 1 74 . 1 1 12 12 MET HB2 H 1 1.922 0.00 . 2 . . . . A 19 MET HB2 . 36115 1 75 . 1 1 12 12 MET HB3 H 1 1.800 0.00 . 2 . . . . A 19 MET HB3 . 36115 1 76 . 1 1 12 12 MET HG2 H 1 2.616 0.00 . 2 . . . . A 19 MET HG2 . 36115 1 77 . 1 1 12 12 MET HG3 H 1 2.303 0.00 . 2 . . . . A 19 MET HG3 . 36115 1 78 . 1 1 12 12 MET N N 15 116.340 0.00 . 1 . . . . A 19 MET N . 36115 1 79 . 1 1 13 13 THR H H 1 9.652 0.00 . 1 . . . . A 20 THR H . 36115 1 80 . 1 1 13 13 THR HA H 1 4.658 0.01 . 1 . . . . A 20 THR HA . 36115 1 81 . 1 1 13 13 THR HB H 1 4.876 0.00 . 1 . . . . A 20 THR HB . 36115 1 82 . 1 1 13 13 THR HG21 H 1 1.470 0.00 . 1 . . . . A 20 THR HG21 . 36115 1 83 . 1 1 13 13 THR HG22 H 1 1.470 0.00 . 1 . . . . A 20 THR HG22 . 36115 1 84 . 1 1 13 13 THR HG23 H 1 1.470 0.00 . 1 . . . . A 20 THR HG23 . 36115 1 85 . 1 1 13 13 THR N N 15 116.387 0.01 . 1 . . . . A 20 THR N . 36115 1 86 . 1 1 14 14 GLN H H 1 7.709 0.00 . 1 . . . . A 21 GLN H . 36115 1 87 . 1 1 14 14 GLN HB3 H 1 2.146 0.00 . 2 . . . . A 21 GLN HB3 . 36115 1 88 . 1 1 14 14 GLN HE21 H 1 6.887 0.00 . 2 . . . . A 21 GLN HE21 . 36115 1 89 . 1 1 14 14 GLN HE22 H 1 7.577 0.00 . 2 . . . . A 21 GLN HE22 . 36115 1 90 . 1 1 14 14 GLN N N 15 119.386 0.00 . 1 . . . . A 21 GLN N . 36115 1 91 . 1 1 14 14 GLN NE2 N 15 112.698 0.00 . 1 . . . . A 21 GLN NE2 . 36115 1 92 . 1 1 15 15 ASP H H 1 7.708 0.00 . 1 . . . . A 22 ASP H . 36115 1 93 . 1 1 15 15 ASP HA H 1 4.784 0.00 . 1 . . . . A 22 ASP HA . 36115 1 94 . 1 1 15 15 ASP HB2 H 1 2.842 0.00 . 2 . . . . A 22 ASP HB2 . 36115 1 95 . 1 1 15 15 ASP HB3 H 1 2.560 0.00 . 2 . . . . A 22 ASP HB3 . 36115 1 96 . 1 1 15 15 ASP N N 15 115.009 0.01 . 1 . . . . A 22 ASP N . 36115 1 97 . 1 1 16 16 GLY H H 1 7.980 0.00 . 1 . . . . A 23 GLY H . 36115 1 98 . 1 1 16 16 GLY HA2 H 1 4.168 0.00 . 2 . . . . A 23 GLY HA2 . 36115 1 99 . 1 1 16 16 GLY HA3 H 1 3.787 0.00 . 2 . . . . A 23 GLY HA3 . 36115 1 100 . 1 1 16 16 GLY N N 15 108.139 0.01 . 1 . . . . A 23 GLY N . 36115 1 101 . 1 1 17 17 GLU H H 1 7.709 0.00 . 1 . . . . A 24 GLU H . 36115 1 102 . 1 1 17 17 GLU HA H 1 4.527 0.00 . 1 . . . . A 24 GLU HA . 36115 1 103 . 1 1 17 17 GLU HB3 H 1 2.222 0.00 . 2 . . . . A 24 GLU HB3 . 36115 1 104 . 1 1 17 17 GLU HG3 H 1 2.117 0.01 . 2 . . . . A 24 GLU HG3 . 36115 1 105 . 1 1 17 17 GLU N N 15 119.385 0.00 . 1 . . . . A 24 GLU N . 36115 1 106 . 1 1 18 18 ILE H H 1 8.678 0.01 . 1 . . . . A 25 ILE H . 36115 1 107 . 1 1 18 18 ILE HA H 1 4.708 0.00 . 1 . . . . A 25 ILE HA . 36115 1 108 . 1 1 18 18 ILE HB H 1 1.795 0.00 . 1 . . . . A 25 ILE HB . 36115 1 109 . 1 1 18 18 ILE HG12 H 1 1.691 0.00 . 2 . . . . A 25 ILE HG12 . 36115 1 110 . 1 1 18 18 ILE HG13 H 1 1.163 0.01 . 2 . . . . A 25 ILE HG13 . 36115 1 111 . 1 1 18 18 ILE HG21 H 1 0.853 0.00 . 1 . . . . A 25 ILE HG21 . 36115 1 112 . 1 1 18 18 ILE HG22 H 1 0.853 0.00 . 1 . . . . A 25 ILE HG22 . 36115 1 113 . 1 1 18 18 ILE HG23 H 1 0.853 0.00 . 1 . . . . A 25 ILE HG23 . 36115 1 114 . 1 1 18 18 ILE HD11 H 1 0.735 0.00 . 1 . . . . A 25 ILE HD11 . 36115 1 115 . 1 1 18 18 ILE HD12 H 1 0.735 0.00 . 1 . . . . A 25 ILE HD12 . 36115 1 116 . 1 1 18 18 ILE HD13 H 1 0.735 0.00 . 1 . . . . A 25 ILE HD13 . 36115 1 117 . 1 1 18 18 ILE N N 15 126.271 0.00 . 1 . . . . A 25 ILE N . 36115 1 118 . 1 1 19 19 TYR H H 1 8.632 0.00 . 1 . . . . A 26 TYR H . 36115 1 119 . 1 1 19 19 TYR HA H 1 4.838 0.01 . 1 . . . . A 26 TYR HA . 36115 1 120 . 1 1 19 19 TYR HB2 H 1 3.066 0.00 . 2 . . . . A 26 TYR HB2 . 36115 1 121 . 1 1 19 19 TYR HB3 H 1 2.518 0.00 . 2 . . . . A 26 TYR HB3 . 36115 1 122 . 1 1 19 19 TYR HD1 H 1 6.780 0.00 . 3 . . . . A 26 TYR HD1 . 36115 1 123 . 1 1 19 19 TYR HE1 H 1 6.184 0.00 . 3 . . . . A 26 TYR HE1 . 36115 1 124 . 1 1 19 19 TYR N N 15 123.911 0.01 . 1 . . . . A 26 TYR N . 36115 1 125 . 1 1 20 20 TYR H H 1 9.037 0.00 . 1 . . . . A 27 TYR H . 36115 1 126 . 1 1 20 20 TYR HA H 1 5.164 0.00 . 1 . . . . A 27 TYR HA . 36115 1 127 . 1 1 20 20 TYR HB2 H 1 3.176 0.00 . 2 . . . . A 27 TYR HB2 . 36115 1 128 . 1 1 20 20 TYR HB3 H 1 2.864 0.00 . 2 . . . . A 27 TYR HB3 . 36115 1 129 . 1 1 20 20 TYR HD1 H 1 6.785 0.00 . 3 . . . . A 27 TYR HD1 . 36115 1 130 . 1 1 20 20 TYR HE1 H 1 6.719 0.00 . 3 . . . . A 27 TYR HE1 . 36115 1 131 . 1 1 20 20 TYR N N 15 115.739 0.01 . 1 . . . . A 27 TYR N . 36115 1 132 . 1 1 21 21 ILE H H 1 9.448 0.00 . 1 . . . . A 28 ILE H . 36115 1 133 . 1 1 21 21 ILE HA H 1 4.289 0.00 . 1 . . . . A 28 ILE HA . 36115 1 134 . 1 1 21 21 ILE HB H 1 1.382 0.00 . 1 . . . . A 28 ILE HB . 36115 1 135 . 1 1 21 21 ILE HG12 H 1 0.287 0.00 . 1 . . . . A 28 ILE HG12 . 36115 1 136 . 1 1 21 21 ILE HG13 H 1 0.472 0.00 . 1 . . . . A 28 ILE HG13 . 36115 1 137 . 1 1 21 21 ILE HG21 H 1 0.287 0.00 . 1 . . . . A 28 ILE HG21 . 36115 1 138 . 1 1 21 21 ILE HG22 H 1 0.287 0.00 . 1 . . . . A 28 ILE HG22 . 36115 1 139 . 1 1 21 21 ILE HG23 H 1 0.287 0.00 . 1 . . . . A 28 ILE HG23 . 36115 1 140 . 1 1 21 21 ILE HD11 H 1 0.598 0.00 . 1 . . . . A 28 ILE HD11 . 36115 1 141 . 1 1 21 21 ILE HD12 H 1 0.598 0.00 . 1 . . . . A 28 ILE HD12 . 36115 1 142 . 1 1 21 21 ILE HD13 H 1 0.598 0.00 . 1 . . . . A 28 ILE HD13 . 36115 1 143 . 1 1 21 21 ILE N N 15 122.587 0.01 . 1 . . . . A 28 ILE N . 36115 1 144 . 1 1 22 22 ASN H H 1 8.622 0.00 . 1 . . . . A 29 ASN H . 36115 1 145 . 1 1 22 22 ASN HA H 1 3.999 0.01 . 1 . . . . A 29 ASN HA . 36115 1 146 . 1 1 22 22 ASN HB2 H 1 2.470 0.01 . 2 . . . . A 29 ASN HB2 . 36115 1 147 . 1 1 22 22 ASN HB3 H 1 -0.123 0.00 . 2 . . . . A 29 ASN HB3 . 36115 1 148 . 1 1 22 22 ASN HD21 H 1 6.625 0.00 . 2 . . . . A 29 ASN HD21 . 36115 1 149 . 1 1 22 22 ASN HD22 H 1 5.816 0.00 . 2 . . . . A 29 ASN HD22 . 36115 1 150 . 1 1 22 22 ASN N N 15 124.398 0.01 . 1 . . . . A 29 ASN N . 36115 1 151 . 1 1 22 22 ASN ND2 N 15 109.943 0.01 . 1 . . . . A 29 ASN ND2 . 36115 1 152 . 1 1 23 23 HIS H H 1 8.827 0.00 . 1 . . . . A 30 HIS H . 36115 1 153 . 1 1 23 23 HIS HA H 1 4.406 0.00 . 1 . . . . A 30 HIS HA . 36115 1 154 . 1 1 23 23 HIS HB2 H 1 3.137 0.01 . 2 . . . . A 30 HIS HB2 . 36115 1 155 . 1 1 23 23 HIS HB3 H 1 3.059 0.00 . 2 . . . . A 30 HIS HB3 . 36115 1 156 . 1 1 23 23 HIS HD2 H 1 6.892 0.01 . 1 . . . . A 30 HIS HD2 . 36115 1 157 . 1 1 23 23 HIS HE1 H 1 7.651 0.00 . 1 . . . . A 30 HIS HE1 . 36115 1 158 . 1 1 23 23 HIS N N 15 121.800 0.01 . 1 . . . . A 30 HIS N . 36115 1 159 . 1 1 24 24 LYS H H 1 8.092 0.00 . 1 . . . . A 31 LYS H . 36115 1 160 . 1 1 24 24 LYS HA H 1 4.072 0.00 . 1 . . . . A 31 LYS HA . 36115 1 161 . 1 1 24 24 LYS HB2 H 1 1.843 0.00 . 2 . . . . A 31 LYS HB2 . 36115 1 162 . 1 1 24 24 LYS HB3 H 1 1.689 0.00 . 2 . . . . A 31 LYS HB3 . 36115 1 163 . 1 1 24 24 LYS HG2 H 1 1.450 0.00 . 2 . . . . A 31 LYS HG2 . 36115 1 164 . 1 1 24 24 LYS HG3 H 1 1.348 0.01 . 2 . . . . A 31 LYS HG3 . 36115 1 165 . 1 1 24 24 LYS N N 15 118.428 0.00 . 1 . . . . A 31 LYS N . 36115 1 166 . 1 1 25 25 ASN H H 1 6.704 0.00 . 1 . . . . A 32 ASN H . 36115 1 167 . 1 1 25 25 ASN HA H 1 4.583 0.00 . 1 . . . . A 32 ASN HA . 36115 1 168 . 1 1 25 25 ASN HB2 H 1 2.633 0.00 . 2 . . . . A 32 ASN HB2 . 36115 1 169 . 1 1 25 25 ASN HB3 H 1 2.556 0.00 . 2 . . . . A 32 ASN HB3 . 36115 1 170 . 1 1 25 25 ASN HD21 H 1 6.651 0.00 . 2 . . . . A 32 ASN HD21 . 36115 1 171 . 1 1 25 25 ASN HD22 H 1 7.331 0.00 . 2 . . . . A 32 ASN HD22 . 36115 1 172 . 1 1 25 25 ASN N N 15 113.174 0.01 . 1 . . . . A 32 ASN N . 36115 1 173 . 1 1 25 25 ASN ND2 N 15 109.460 0.00 . 1 . . . . A 32 ASN ND2 . 36115 1 174 . 1 1 26 26 LYS H H 1 7.287 0.00 . 1 . . . . A 33 LYS H . 36115 1 175 . 1 1 26 26 LYS HA H 1 2.587 0.00 . 1 . . . . A 33 LYS HA . 36115 1 176 . 1 1 26 26 LYS HB2 H 1 1.704 0.00 . 2 . . . . A 33 LYS HB2 . 36115 1 177 . 1 1 26 26 LYS HB3 H 1 0.613 0.01 . 2 . . . . A 33 LYS HB3 . 36115 1 178 . 1 1 26 26 LYS HG2 H 1 1.325 0.00 . 2 . . . . A 33 LYS HG2 . 36115 1 179 . 1 1 26 26 LYS HG3 H 1 0.926 0.01 . 2 . . . . A 33 LYS HG3 . 36115 1 180 . 1 1 26 26 LYS N N 15 115.725 0.01 . 1 . . . . A 33 LYS N . 36115 1 181 . 1 1 27 27 THR H H 1 7.567 0.00 . 1 . . . . A 34 THR H . 36115 1 182 . 1 1 27 27 THR HA H 1 4.824 0.00 . 1 . . . . A 34 THR HA . 36115 1 183 . 1 1 27 27 THR HB H 1 4.181 0.00 . 1 . . . . A 34 THR HB . 36115 1 184 . 1 1 27 27 THR HG21 H 1 0.961 0.01 . 1 . . . . A 34 THR HG21 . 36115 1 185 . 1 1 27 27 THR HG22 H 1 0.961 0.01 . 1 . . . . A 34 THR HG22 . 36115 1 186 . 1 1 27 27 THR HG23 H 1 0.961 0.01 . 1 . . . . A 34 THR HG23 . 36115 1 187 . 1 1 27 27 THR N N 15 108.360 0.00 . 1 . . . . A 34 THR N . 36115 1 188 . 1 1 28 28 THR H H 1 8.062 0.00 . 1 . . . . A 35 THR H . 36115 1 189 . 1 1 28 28 THR HA H 1 5.466 0.00 . 1 . . . . A 35 THR HA . 36115 1 190 . 1 1 28 28 THR HB H 1 5.237 0.02 . 1 . . . . A 35 THR HB . 36115 1 191 . 1 1 28 28 THR HG21 H 1 1.180 0.00 . 1 . . . . A 35 THR HG21 . 36115 1 192 . 1 1 28 28 THR HG22 H 1 1.180 0.00 . 1 . . . . A 35 THR HG22 . 36115 1 193 . 1 1 28 28 THR HG23 H 1 1.180 0.00 . 1 . . . . A 35 THR HG23 . 36115 1 194 . 1 1 28 28 THR N N 15 108.855 0.01 . 1 . . . . A 35 THR N . 36115 1 195 . 1 1 29 29 SER H H 1 9.363 0.00 . 1 . . . . A 36 SER H . 36115 1 196 . 1 1 29 29 SER HA H 1 4.704 0.00 . 1 . . . . A 36 SER HA . 36115 1 197 . 1 1 29 29 SER HB2 H 1 4.172 0.01 . 2 . . . . A 36 SER HB2 . 36115 1 198 . 1 1 29 29 SER HB3 H 1 3.759 0.01 . 2 . . . . A 36 SER HB3 . 36115 1 199 . 1 1 29 29 SER N N 15 111.761 0.01 . 1 . . . . A 36 SER N . 36115 1 200 . 1 1 30 30 TRP H H 1 9.182 0.01 . 1 . . . . A 37 TRP H . 36115 1 201 . 1 1 30 30 TRP HA H 1 5.267 0.00 . 1 . . . . A 37 TRP HA . 36115 1 202 . 1 1 30 30 TRP HB2 H 1 3.677 0.00 . 2 . . . . A 37 TRP HB2 . 36115 1 203 . 1 1 30 30 TRP HB3 H 1 3.082 0.01 . 2 . . . . A 37 TRP HB3 . 36115 1 204 . 1 1 30 30 TRP HD1 H 1 7.313 0.00 . 1 . . . . A 37 TRP HD1 . 36115 1 205 . 1 1 30 30 TRP HE1 H 1 10.259 0.00 . 1 . . . . A 37 TRP HE1 . 36115 1 206 . 1 1 30 30 TRP HE3 H 1 8.233 0.01 . 1 . . . . A 37 TRP HE3 . 36115 1 207 . 1 1 30 30 TRP HZ2 H 1 7.191 0.01 . 1 . . . . A 37 TRP HZ2 . 36115 1 208 . 1 1 30 30 TRP HZ3 H 1 6.830 0.02 . 1 . . . . A 37 TRP HZ3 . 36115 1 209 . 1 1 30 30 TRP HH2 H 1 7.030 0.01 . 1 . . . . A 37 TRP HH2 . 36115 1 210 . 1 1 30 30 TRP N N 15 124.947 0.01 . 1 . . . . A 37 TRP N . 36115 1 211 . 1 1 30 30 TRP NE1 N 15 107.631 0.01 . 1 . . . . A 37 TRP NE1 . 36115 1 212 . 1 1 31 31 LEU H H 1 8.532 0.00 . 1 . . . . A 38 LEU H . 36115 1 213 . 1 1 31 31 LEU HA H 1 4.365 0.00 . 1 . . . . A 38 LEU HA . 36115 1 214 . 1 1 31 31 LEU HB2 H 1 1.589 0.02 . 2 . . . . A 38 LEU HB2 . 36115 1 215 . 1 1 31 31 LEU HB3 H 1 1.390 0.00 . 2 . . . . A 38 LEU HB3 . 36115 1 216 . 1 1 31 31 LEU HD11 H 1 0.829 0.01 . 2 . . . . A 38 LEU HD11 . 36115 1 217 . 1 1 31 31 LEU HD12 H 1 0.829 0.01 . 2 . . . . A 38 LEU HD12 . 36115 1 218 . 1 1 31 31 LEU HD13 H 1 0.829 0.01 . 2 . . . . A 38 LEU HD13 . 36115 1 219 . 1 1 31 31 LEU HD21 H 1 0.879 0.00 . 2 . . . . A 38 LEU HD21 . 36115 1 220 . 1 1 31 31 LEU HD22 H 1 0.879 0.00 . 2 . . . . A 38 LEU HD22 . 36115 1 221 . 1 1 31 31 LEU HD23 H 1 0.879 0.00 . 2 . . . . A 38 LEU HD23 . 36115 1 222 . 1 1 31 31 LEU N N 15 119.449 0.00 . 1 . . . . A 38 LEU N . 36115 1 223 . 1 1 32 32 ASP H H 1 8.078 0.00 . 1 . . . . A 39 ASP H . 36115 1 224 . 1 1 32 32 ASP HA H 1 2.778 0.00 . 1 . . . . A 39 ASP HA . 36115 1 225 . 1 1 32 32 ASP HB2 H 1 2.486 0.00 . 2 . . . . A 39 ASP HB2 . 36115 1 226 . 1 1 32 32 ASP HB3 H 1 2.360 0.00 . 2 . . . . A 39 ASP HB3 . 36115 1 227 . 1 1 32 32 ASP N N 15 125.499 0.00 . 1 . . . . A 39 ASP N . 36115 1 228 . 1 1 33 33 PRO HB2 H 1 0.820 0.05 . 2 . . . . A 40 PRO HB2 . 36115 1 229 . 1 1 33 33 PRO HB3 H 1 0.406 0.01 . 2 . . . . A 40 PRO HB3 . 36115 1 230 . 1 1 33 33 PRO HG2 H 1 0.583 0.00 . 2 . . . . A 40 PRO HG2 . 36115 1 231 . 1 1 33 33 PRO HG3 H 1 0.225 0.01 . 2 . . . . A 40 PRO HG3 . 36115 1 232 . 1 1 33 33 PRO HD2 H 1 2.713 0.00 . 2 . . . . A 40 PRO HD2 . 36115 1 233 . 1 1 33 33 PRO HD3 H 1 2.450 0.03 . 2 . . . . A 40 PRO HD3 . 36115 1 234 . 1 1 34 34 ARG H H 1 8.383 0.00 . 1 . . . . A 41 ARG H . 36115 1 235 . 1 1 34 34 ARG HA H 1 3.863 0.00 . 1 . . . . A 41 ARG HA . 36115 1 236 . 1 1 34 34 ARG HB2 H 1 1.154 0.01 . 2 . . . . A 41 ARG HB2 . 36115 1 237 . 1 1 34 34 ARG HB3 H 1 1.474 0.00 . 2 . . . . A 41 ARG HB3 . 36115 1 238 . 1 1 34 34 ARG HG2 H 1 1.832 0.00 . 2 . . . . A 41 ARG HG2 . 36115 1 239 . 1 1 34 34 ARG HG3 H 1 1.731 0.00 . 2 . . . . A 41 ARG HG3 . 36115 1 240 . 1 1 34 34 ARG HD2 H 1 2.895 0.01 . 2 . . . . A 41 ARG HD2 . 36115 1 241 . 1 1 34 34 ARG HD3 H 1 2.794 0.01 . 2 . . . . A 41 ARG HD3 . 36115 1 242 . 1 1 34 34 ARG HE H 1 8.661 0.00 . 1 . . . . A 41 ARG HE . 36115 1 243 . 1 1 34 34 ARG N N 15 118.759 0.01 . 1 . . . . A 41 ARG N . 36115 1 244 . 1 1 34 34 ARG NE N 15 106.968 0.00 . 1 . . . . A 41 ARG NE . 36115 1 245 . 1 1 35 35 LEU H H 1 7.240 0.00 . 1 . . . . A 42 LEU H . 36115 1 246 . 1 1 35 35 LEU HA H 1 4.360 0.00 . 1 . . . . A 42 LEU HA . 36115 1 247 . 1 1 35 35 LEU HB2 H 1 1.619 0.00 . 2 . . . . A 42 LEU HB2 . 36115 1 248 . 1 1 35 35 LEU HB3 H 1 1.449 0.00 . 2 . . . . A 42 LEU HB3 . 36115 1 249 . 1 1 35 35 LEU HD11 H 1 0.719 0.01 . 2 . . . . A 42 LEU HD11 . 36115 1 250 . 1 1 35 35 LEU HD12 H 1 0.719 0.01 . 2 . . . . A 42 LEU HD12 . 36115 1 251 . 1 1 35 35 LEU HD13 H 1 0.719 0.01 . 2 . . . . A 42 LEU HD13 . 36115 1 252 . 1 1 35 35 LEU HD21 H 1 0.880 0.00 . 2 . . . . A 42 LEU HD21 . 36115 1 253 . 1 1 35 35 LEU HD22 H 1 0.880 0.00 . 2 . . . . A 42 LEU HD22 . 36115 1 254 . 1 1 35 35 LEU HD23 H 1 0.880 0.00 . 2 . . . . A 42 LEU HD23 . 36115 1 255 . 1 1 35 35 LEU N N 15 117.915 0.01 . 1 . . . . A 42 LEU N . 36115 1 256 . 1 1 36 36 ASP H H 1 8.084 0.00 . 1 . . . . A 43 ASP H . 36115 1 257 . 1 1 36 36 ASP HA H 1 4.692 0.00 . 1 . . . . A 43 ASP HA . 36115 1 258 . 1 1 36 36 ASP HB2 H 1 2.686 0.01 . 2 . . . . A 43 ASP HB2 . 36115 1 259 . 1 1 36 36 ASP HB3 H 1 2.495 0.00 . 2 . . . . A 43 ASP HB3 . 36115 1 260 . 1 1 36 36 ASP N N 15 121.088 0.00 . 1 . . . . A 43 ASP N . 36115 1 261 . 1 1 37 37 PRO HA H 1 4.354 0.00 . 1 . . . . A 44 PRO HA . 36115 1 262 . 1 1 37 37 PRO HB2 H 1 2.175 0.00 . 2 . . . . A 44 PRO HB2 . 36115 1 263 . 1 1 37 37 PRO HB3 H 1 1.978 0.00 . 2 . . . . A 44 PRO HB3 . 36115 1 264 . 1 1 38 38 ARG H H 1 8.366 0.00 . 1 . . . . A 45 ARG H . 36115 1 265 . 1 1 38 38 ARG HA H 1 4.257 0.00 . 1 . . . . A 45 ARG HA . 36115 1 266 . 1 1 38 38 ARG HB2 H 1 1.784 0.00 . 2 . . . . A 45 ARG HB2 . 36115 1 267 . 1 1 38 38 ARG HB3 H 1 1.617 0.00 . 2 . . . . A 45 ARG HB3 . 36115 1 268 . 1 1 38 38 ARG HG3 H 1 1.878 0.00 . 2 . . . . A 45 ARG HG3 . 36115 1 269 . 1 1 38 38 ARG N N 15 120.556 0.00 . 1 . . . . A 45 ARG N . 36115 1 270 . 1 1 43 43 ASN HA H 1 4.647 0.00 . 1 . . . . A 50 ASN HA . 36115 1 271 . 1 1 43 43 ASN HD21 H 1 6.659 0.00 . 2 . . . . A 50 ASN HD21 . 36115 1 272 . 1 1 43 43 ASN HD22 H 1 7.096 0.00 . 2 . . . . A 50 ASN HD22 . 36115 1 273 . 1 1 43 43 ASN ND2 N 15 112.168 0.00 . 1 . . . . A 50 ASN ND2 . 36115 1 274 . 1 1 44 44 ARG H H 1 8.167 0.00 . 1 . . . . A 51 ARG H . 36115 1 275 . 1 1 44 44 ARG HA H 1 4.347 0.00 . 1 . . . . A 51 ARG HA . 36115 1 276 . 1 1 44 44 ARG HB2 H 1 1.724 0.00 . 2 . . . . A 51 ARG HB2 . 36115 1 277 . 1 1 44 44 ARG HB3 H 1 1.574 0.00 . 2 . . . . A 51 ARG HB3 . 36115 1 278 . 1 1 44 44 ARG HG3 H 1 1.838 0.00 . 2 . . . . A 51 ARG HG3 . 36115 1 279 . 1 1 44 44 ARG N N 15 121.405 0.01 . 1 . . . . A 51 ARG N . 36115 1 280 . 1 1 45 45 GLN H H 1 8.482 0.00 . 1 . . . . A 52 GLN H . 36115 1 281 . 1 1 45 45 GLN HA H 1 4.594 0.00 . 1 . . . . A 52 GLN HA . 36115 1 282 . 1 1 45 45 GLN HB2 H 1 2.208 0.00 . 2 . . . . A 52 GLN HB2 . 36115 1 283 . 1 1 45 45 GLN HB3 H 1 2.067 0.00 . 2 . . . . A 52 GLN HB3 . 36115 1 284 . 1 1 45 45 GLN HG3 H 1 2.505 0.01 . 2 . . . . A 52 GLN HG3 . 36115 1 285 . 1 1 45 45 GLN HE22 H 1 7.611 0.00 . 2 . . . . A 52 GLN HE22 . 36115 1 286 . 1 1 45 45 GLN N N 15 122.604 0.01 . 1 . . . . A 52 GLN N . 36115 1 287 . 1 1 45 45 GLN NE2 N 15 112.625 0.00 . 1 . . . . A 52 GLN NE2 . 36115 1 288 . 1 1 46 46 PRO HA H 1 4.791 0.00 . 1 . . . . A 53 PRO HA . 36115 1 289 . 1 1 47 47 PRO HA H 1 3.837 0.00 . 1 . . . . A 54 PRO HA . 36115 1 290 . 1 1 47 47 PRO HB2 H 1 0.993 0.01 . 2 . . . . A 54 PRO HB2 . 36115 1 291 . 1 1 47 47 PRO HB3 H 1 0.201 0.00 . 2 . . . . A 54 PRO HB3 . 36115 1 292 . 1 1 47 47 PRO HD2 H 1 3.362 0.00 . 2 . . . . A 54 PRO HD2 . 36115 1 293 . 1 1 47 47 PRO HD3 H 1 2.720 0.01 . 2 . . . . A 54 PRO HD3 . 36115 1 294 . 1 1 49 49 PRO HA H 1 4.274 0.00 . 1 . . . . A 56 PRO HA . 36115 1 295 . 1 1 49 49 PRO HB2 H 1 2.183 0.00 . 2 . . . . A 56 PRO HB2 . 36115 1 296 . 1 1 50 50 TYR H H 1 8.614 0.00 . 1 . . . . A 57 TYR H . 36115 1 297 . 1 1 50 50 TYR HA H 1 3.873 0.00 . 1 . . . . A 57 TYR HA . 36115 1 298 . 1 1 50 50 TYR HB2 H 1 2.508 0.00 . 2 . . . . A 57 TYR HB2 . 36115 1 299 . 1 1 50 50 TYR HB3 H 1 2.702 0.00 . 2 . . . . A 57 TYR HB3 . 36115 1 300 . 1 1 50 50 TYR HD1 H 1 6.787 0.00 . 3 . . . . A 57 TYR HD1 . 36115 1 301 . 1 1 50 50 TYR HE1 H 1 6.528 0.00 . 3 . . . . A 57 TYR HE1 . 36115 1 302 . 1 1 50 50 TYR N N 15 123.733 0.01 . 1 . . . . A 57 TYR N . 36115 1 303 . 1 1 51 51 PRO HA H 1 4.210 0.00 . 1 . . . . A 58 PRO HA . 36115 1 304 . 1 1 51 51 PRO HB2 H 1 1.958 0.00 . 2 . . . . A 58 PRO HB2 . 36115 1 305 . 1 1 51 51 PRO HB3 H 1 1.765 0.00 . 2 . . . . A 58 PRO HB3 . 36115 1 306 . 1 1 51 51 PRO HD3 H 1 3.230 0.00 . 2 . . . . A 58 PRO HD3 . 36115 1 307 . 1 1 52 52 LEU H H 1 7.644 0.00 . 1 . . . . A 59 LEU H . 36115 1 308 . 1 1 52 52 LEU HA H 1 4.404 0.01 . 1 . . . . A 59 LEU HA . 36115 1 309 . 1 1 52 52 LEU HB3 H 1 1.653 0.00 . 2 . . . . A 59 LEU HB3 . 36115 1 310 . 1 1 52 52 LEU HD11 H 1 0.940 0.01 . 2 . . . . A 59 LEU HD11 . 36115 1 311 . 1 1 52 52 LEU HD12 H 1 0.940 0.01 . 2 . . . . A 59 LEU HD12 . 36115 1 312 . 1 1 52 52 LEU HD13 H 1 0.940 0.01 . 2 . . . . A 59 LEU HD13 . 36115 1 313 . 1 1 52 52 LEU N N 15 122.856 0.01 . 1 . . . . A 59 LEU N . 36115 1 314 . 1 1 53 53 THR H H 1 8.041 0.00 . 1 . . . . A 60 THR H . 36115 1 315 . 1 1 53 53 THR HA H 1 4.325 0.00 . 1 . . . . A 60 THR HA . 36115 1 316 . 1 1 53 53 THR HB H 1 4.223 0.00 . 1 . . . . A 60 THR HB . 36115 1 317 . 1 1 53 53 THR HG21 H 1 1.180 0.00 . 1 . . . . A 60 THR HG21 . 36115 1 318 . 1 1 53 53 THR HG22 H 1 1.180 0.00 . 1 . . . . A 60 THR HG22 . 36115 1 319 . 1 1 53 53 THR HG23 H 1 1.180 0.00 . 1 . . . . A 60 THR HG23 . 36115 1 320 . 1 1 53 53 THR N N 15 114.871 0.02 . 1 . . . . A 60 THR N . 36115 1 321 . 1 1 54 54 ALA H H 1 7.916 0.00 . 1 . . . . A 61 ALA H . 36115 1 322 . 1 1 54 54 ALA HB1 H 1 1.300 0.00 . 1 . . . . A 61 ALA HB1 . 36115 1 323 . 1 1 54 54 ALA HB2 H 1 1.300 0.00 . 1 . . . . A 61 ALA HB2 . 36115 1 324 . 1 1 54 54 ALA HB3 H 1 1.300 0.00 . 1 . . . . A 61 ALA HB3 . 36115 1 325 . 1 1 54 54 ALA N N 15 110.015 0.01 . 1 . . . . A 61 ALA N . 36115 1 stop_ save_