################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18345 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 2 '2D 1H-13C HSQC' . . . 18345 1 6 '2D 1H-1H NOESY' . . . 18345 1 7 '3D 1H-15N NOESY' . . . 18345 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 THR H H 1 8.842 0.02 . 1 . . . A 2 THR H . 18345 1 2 . 1 1 2 2 THR HA H 1 4.847 0.005 . 1 . . . A 2 THR HA . 18345 1 3 . 1 1 2 2 THR HB H 1 4.043 0.005 . 1 . . . A 2 THR HB . 18345 1 4 . 1 1 2 2 THR HG21 H 1 1.149 0.005 . 1 . . . A 2 THR HG21 . 18345 1 5 . 1 1 2 2 THR HG22 H 1 1.149 0.005 . 1 . . . A 2 THR HG22 . 18345 1 6 . 1 1 2 2 THR HG23 H 1 1.149 0.005 . 1 . . . A 2 THR HG23 . 18345 1 7 . 1 1 2 2 THR N N 15 118.7 0.2 . 1 . . . A 2 THR N . 18345 1 8 . 1 1 3 3 CYS H H 1 8.950 0.005 . 1 . . . A 3 CYS H . 18345 1 9 . 1 1 3 3 CYS HA H 1 4.965 0.005 . 1 . . . A 3 CYS HA . 18345 1 10 . 1 1 3 3 CYS HB2 H 1 3.062 0.005 . 2 . . . A 3 CYS HB2 . 18345 1 11 . 1 1 3 3 CYS HB3 H 1 2.817 0.005 . 2 . . . A 3 CYS HB3 . 18345 1 12 . 1 1 3 3 CYS CB C 13 41.7 0.2 . 1 . . . A 3 CYS CB . 18345 1 13 . 1 1 3 3 CYS N N 15 125.4 0.2 . 1 . . . A 3 CYS N . 18345 1 14 . 1 1 4 4 GLU H H 1 8.550 0.02 . 1 . . . A 4 GLU H . 18345 1 15 . 1 1 4 4 GLU HA H 1 5.570 0.005 . 1 . . . A 4 GLU HA . 18345 1 16 . 1 1 4 4 GLU HB2 H 1 1.905 0.005 . 2 . . . A 4 GLU HB2 . 18345 1 17 . 1 1 4 4 GLU HB3 H 1 1.785 0.005 . 2 . . . A 4 GLU HB3 . 18345 1 18 . 1 1 4 4 GLU HG2 H 1 2.071 0.005 . 2 . . . A 4 GLU HG2 . 18345 1 19 . 1 1 4 4 GLU HG3 H 1 2.059 0.005 . 2 . . . A 4 GLU HG3 . 18345 1 20 . 1 1 4 4 GLU CG C 13 36.1 0.2 . 1 . . . A 4 GLU CG . 18345 1 21 . 1 1 4 4 GLU N N 15 120.2 0.2 . 1 . . . A 4 GLU N . 18345 1 22 . 1 1 5 5 SER H H 1 8.748 0.005 . 1 . . . A 5 SER H . 18345 1 23 . 1 1 5 5 SER HA H 1 4.660 0.005 . 1 . . . A 5 SER HA . 18345 1 24 . 1 1 5 5 SER HB2 H 1 3.574 0.005 . 2 . . . A 5 SER HB2 . 18345 1 25 . 1 1 5 5 SER HB3 H 1 3.505 0.005 . 2 . . . A 5 SER HB3 . 18345 1 26 . 1 1 5 5 SER N N 15 116.0 0.2 . 1 . . . A 5 SER N . 18345 1 27 . 1 1 6 6 GLN H H 1 8.993 0.005 . 1 . . . A 6 GLN H . 18345 1 28 . 1 1 6 6 GLN HA H 1 3.358 0.005 . 1 . . . A 6 GLN HA . 18345 1 29 . 1 1 6 6 GLN HB2 H 1 1.579 0.005 . 2 . . . A 6 GLN HB2 . 18345 1 30 . 1 1 6 6 GLN HB3 H 1 1.514 0.005 . 2 . . . A 6 GLN HB3 . 18345 1 31 . 1 1 6 6 GLN HG2 H 1 2.200 0.005 . 2 . . . A 6 GLN HG2 . 18345 1 32 . 1 1 6 6 GLN HG3 H 1 2.200 0.005 . 2 . . . A 6 GLN HG3 . 18345 1 33 . 1 1 6 6 GLN HE21 H 1 7.349 0.005 . 2 . . . A 6 GLN HE21 . 18345 1 34 . 1 1 6 6 GLN HE22 H 1 6.848 0.005 . 2 . . . A 6 GLN HE22 . 18345 1 35 . 1 1 6 6 GLN N N 15 127.2 0.2 . 1 . . . A 6 GLN N . 18345 1 36 . 1 1 6 6 GLN NE2 N 15 110.5 0.2 . 1 . . . A 6 GLN NE2 . 18345 1 37 . 1 1 7 7 SER H H 1 8.165 0.005 . 1 . . . A 7 SER H . 18345 1 38 . 1 1 7 7 SER HA H 1 4.291 0.005 . 1 . . . A 7 SER HA . 18345 1 39 . 1 1 7 7 SER HB2 H 1 4.048 0.005 . 2 . . . A 7 SER HB2 . 18345 1 40 . 1 1 7 7 SER HB3 H 1 3.396 0.005 . 2 . . . A 7 SER HB3 . 18345 1 41 . 1 1 7 7 SER N N 15 119.4 0.2 . 1 . . . A 7 SER N . 18345 1 42 . 1 1 8 8 HIS H H 1 10.50 0.005 . 1 . . . A 8 HIS H . 18345 1 43 . 1 1 8 8 HIS HA H 1 4.808 0.005 . 1 . . . A 8 HIS HA . 18345 1 44 . 1 1 8 8 HIS HB2 H 1 3.246 0.005 . 2 . . . A 8 HIS HB2 . 18345 1 45 . 1 1 8 8 HIS HB3 H 1 3.394 0.005 . 2 . . . A 8 HIS HB3 . 18345 1 46 . 1 1 8 8 HIS CB C 13 29.1 0.2 . 1 . . . A 8 HIS CB . 18345 1 47 . 1 1 8 8 HIS N N 15 128.4 0.2 . 1 . . . A 8 HIS N . 18345 1 48 . 1 1 9 9 LYS H H 1 8.401 0.005 . 1 . . . A 9 LYS H . 18345 1 49 . 1 1 9 9 LYS HA H 1 4.284 0.005 . 1 . . . A 9 LYS HA . 18345 1 50 . 1 1 9 9 LYS HB2 H 1 1.694 0.005 . 2 . . . A 9 LYS HB2 . 18345 1 51 . 1 1 9 9 LYS HB3 H 1 1.634 0.005 . 2 . . . A 9 LYS HB3 . 18345 1 52 . 1 1 9 9 LYS HG2 H 1 1.327 0.005 . 2 . . . A 9 LYS HG2 . 18345 1 53 . 1 1 9 9 LYS HG3 H 1 1.327 0.005 . 2 . . . A 9 LYS HG3 . 18345 1 54 . 1 1 9 9 LYS HD2 H 1 1.435 0.005 . 2 . . . A 9 LYS HD2 . 18345 1 55 . 1 1 9 9 LYS HD3 H 1 1.435 0.005 . 2 . . . A 9 LYS HD3 . 18345 1 56 . 1 1 9 9 LYS N N 15 119.1 0.2 . 1 . . . A 9 LYS N . 18345 1 57 . 1 1 10 10 PHE H H 1 8.324 0.005 . 1 . . . A 10 PHE H . 18345 1 58 . 1 1 10 10 PHE HA H 1 3.964 0.005 . 1 . . . A 10 PHE HA . 18345 1 59 . 1 1 10 10 PHE HB2 H 1 3.016 0.005 . 2 . . . A 10 PHE HB2 . 18345 1 60 . 1 1 10 10 PHE HB3 H 1 2.937 0.005 . 2 . . . A 10 PHE HB3 . 18345 1 61 . 1 1 10 10 PHE HD1 H 1 7.100 0.005 . 3 . . . A 10 PHE HD1 . 18345 1 62 . 1 1 10 10 PHE HD2 H 1 7.100 0.005 . 3 . . . A 10 PHE HD2 . 18345 1 63 . 1 1 10 10 PHE HE1 H 1 7.018 0.005 . 3 . . . A 10 PHE HE1 . 18345 1 64 . 1 1 10 10 PHE HE2 H 1 7.018 0.005 . 3 . . . A 10 PHE HE2 . 18345 1 65 . 1 1 10 10 PHE HZ H 1 7.600 0.005 . 1 . . . A 10 PHE HZ . 18345 1 66 . 1 1 10 10 PHE CB C 13 39.0 0.2 . 1 . . . A 10 PHE CB . 18345 1 67 . 1 1 10 10 PHE N N 15 121.7 0.2 . 1 . . . A 10 PHE N . 18345 1 68 . 1 1 11 11 LYS H H 1 7.905 0.005 . 1 . . . A 11 LYS H . 18345 1 69 . 1 1 11 11 LYS HA H 1 4.632 0.005 . 1 . . . A 11 LYS HA . 18345 1 70 . 1 1 11 11 LYS HB2 H 1 1.673 0.005 . 2 . . . A 11 LYS HB2 . 18345 1 71 . 1 1 11 11 LYS HB3 H 1 1.569 0.005 . 2 . . . A 11 LYS HB3 . 18345 1 72 . 1 1 11 11 LYS HG2 H 1 1.318 0.005 . 2 . . . A 11 LYS HG2 . 18345 1 73 . 1 1 11 11 LYS HG3 H 1 1.318 0.005 . 2 . . . A 11 LYS HG3 . 18345 1 74 . 1 1 11 11 LYS CB C 13 35.1 0.2 . 1 . . . A 11 LYS CB . 18345 1 75 . 1 1 11 11 LYS N N 15 129.0 0.2 . 1 . . . A 11 LYS N . 18345 1 76 . 1 1 12 12 GLY H H 1 8.425 0.005 . 1 . . . A 12 GLY H . 18345 1 77 . 1 1 12 12 GLY HA2 H 1 4.214 0.005 . 2 . . . A 12 GLY HA2 . 18345 1 78 . 1 1 12 12 GLY HA3 H 1 3.884 0.005 . 2 . . . A 12 GLY HA3 . 18345 1 79 . 1 1 12 12 GLY N N 15 110.0 0.2 . 1 . . . A 12 GLY N . 18345 1 80 . 1 1 13 13 PRO HA H 1 4.530 0.005 . 1 . . . A 13 PRO HA . 18345 1 81 . 1 1 13 13 PRO HB2 H 1 2.271 0.005 . 2 . . . A 13 PRO HB2 . 18345 1 82 . 1 1 13 13 PRO HB3 H 1 1.827 0.005 . 2 . . . A 13 PRO HB3 . 18345 1 83 . 1 1 13 13 PRO HG2 H 1 2.159 0.005 . 2 . . . A 13 PRO HG2 . 18345 1 84 . 1 1 13 13 PRO HG3 H 1 2.051 0.005 . 2 . . . A 13 PRO HG3 . 18345 1 85 . 1 1 13 13 PRO HD2 H 1 3.677 0.005 . 2 . . . A 13 PRO HD2 . 18345 1 86 . 1 1 13 13 PRO HD3 H 1 3.615 0.005 . 2 . . . A 13 PRO HD3 . 18345 1 87 . 1 1 13 13 PRO CB C 13 31.9 0.2 . 1 . . . A 13 PRO CB . 18345 1 88 . 1 1 14 14 CYS H H 1 8.626 0.005 . 1 . . . A 14 CYS H . 18345 1 89 . 1 1 14 14 CYS HA H 1 4.728 0.005 . 1 . . . A 14 CYS HA . 18345 1 90 . 1 1 14 14 CYS HB2 H 1 2.878 0.005 . 2 . . . A 14 CYS HB2 . 18345 1 91 . 1 1 14 14 CYS HB3 H 1 1.821 0.005 . 2 . . . A 14 CYS HB3 . 18345 1 92 . 1 1 14 14 CYS CB C 13 33.1 0.2 . 1 . . . A 14 CYS CB . 18345 1 93 . 1 1 14 14 CYS N N 15 125.2 0.02 . 1 . . . A 14 CYS N . 18345 1 94 . 1 1 15 15 ALA H H 1 8.735 0.005 . 1 . . . A 15 ALA H . 18345 1 95 . 1 1 15 15 ALA HA H 1 4.586 0.005 . 1 . . . A 15 ALA HA . 18345 1 96 . 1 1 15 15 ALA HB1 H 1 1.450 0.005 . 1 . . . A 15 ALA HB1 . 18345 1 97 . 1 1 15 15 ALA HB2 H 1 1.450 0.005 . 1 . . . A 15 ALA HB2 . 18345 1 98 . 1 1 15 15 ALA HB3 H 1 1.450 0.005 . 1 . . . A 15 ALA HB3 . 18345 1 99 . 1 1 15 15 ALA N N 15 130.1 0.2 . 1 . . . A 15 ALA N . 18345 1 100 . 1 1 16 16 SER H H 1 7.673 0.005 . 1 . . . A 16 SER H . 18345 1 101 . 1 1 16 16 SER HA H 1 4.812 0.005 . 1 . . . A 16 SER HA . 18345 1 102 . 1 1 16 16 SER HB2 H 1 4.023 0.005 . 2 . . . A 16 SER HB2 . 18345 1 103 . 1 1 16 16 SER HB3 H 1 3.901 0.005 . 2 . . . A 16 SER HB3 . 18345 1 104 . 1 1 16 16 SER N N 15 112.4 0.2 . 1 . . . A 16 SER N . 18345 1 105 . 1 1 17 17 ASP H H 1 9.211 0.005 . 1 . . . A 17 ASP H . 18345 1 106 . 1 1 17 17 ASP HA H 1 4.340 0.005 . 1 . . . A 17 ASP HA . 18345 1 107 . 1 1 17 17 ASP HB2 H 1 2.902 0.005 . 2 . . . A 17 ASP HB2 . 18345 1 108 . 1 1 17 17 ASP HB3 H 1 2.685 0.005 . 2 . . . A 17 ASP HB3 . 18345 1 109 . 1 1 17 17 ASP CB C 13 40.2 0.2 . 1 . . . A 17 ASP CB . 18345 1 110 . 1 1 17 17 ASP N N 15 130.8 0.2 . 1 . . . A 17 ASP N . 18345 1 111 . 1 1 18 18 HIS H H 1 8.714 0.005 . 1 . . . A 18 HIS H . 18345 1 112 . 1 1 18 18 HIS HA H 1 4.431 0.005 . 1 . . . A 18 HIS HA . 18345 1 113 . 1 1 18 18 HIS HB2 H 1 3.351 0.005 . 2 . . . A 18 HIS HB2 . 18345 1 114 . 1 1 18 18 HIS HB3 H 1 3.142 0.005 . 2 . . . A 18 HIS HB3 . 18345 1 115 . 1 1 18 18 HIS CB C 13 28.1 0.2 . 1 . . . A 18 HIS CB . 18345 1 116 . 1 1 18 18 HIS N N 15 117.1 0.2 . 1 . . . A 18 HIS N . 18345 1 117 . 1 1 19 19 ASN H H 1 8.001 0.005 . 1 . . . A 19 ASN H . 18345 1 118 . 1 1 19 19 ASN HA H 1 4.590 0.005 . 1 . . . A 19 ASN HA . 18345 1 119 . 1 1 19 19 ASN HB2 H 1 3.178 0.005 . 2 . . . A 19 ASN HB2 . 18345 1 120 . 1 1 19 19 ASN HB3 H 1 3.096 0.005 . 2 . . . A 19 ASN HB3 . 18345 1 121 . 1 1 19 19 ASN HD21 H 1 7.741 0.005 . 2 . . . A 19 ASN HD21 . 18345 1 122 . 1 1 19 19 ASN HD22 H 1 7.193 0.005 . 2 . . . A 19 ASN HD22 . 18345 1 123 . 1 1 19 19 ASN CB C 13 38.2 0.2 . 1 . . . A 19 ASN CB . 18345 1 124 . 1 1 19 19 ASN N N 15 119.3 0.2 . 1 . . . A 19 ASN N . 18345 1 125 . 1 1 19 19 ASN ND2 N 15 111.1 0.2 . 1 . . . A 19 ASN ND2 . 18345 1 126 . 1 1 20 20 CYS H H 1 7.646 0.005 . 1 . . . A 20 CYS H . 18345 1 127 . 1 1 20 20 CYS HA H 1 4.511 0.005 . 1 . . . A 20 CYS HA . 18345 1 128 . 1 1 20 20 CYS HB2 H 1 2.869 0.005 . 2 . . . A 20 CYS HB2 . 18345 1 129 . 1 1 20 20 CYS HB3 H 1 2.495 0.005 . 2 . . . A 20 CYS HB3 . 18345 1 130 . 1 1 20 20 CYS CB C 13 35.4 0.2 . 1 . . . A 20 CYS CB . 18345 1 131 . 1 1 20 20 CYS N N 15 117.5 0.2 . 1 . . . A 20 CYS N . 18345 1 132 . 1 1 21 21 ALA H H 1 8.851 0.005 . 1 . . . A 21 ALA H . 18345 1 133 . 1 1 21 21 ALA HA H 1 3.577 0.005 . 1 . . . A 21 ALA HA . 18345 1 134 . 1 1 21 21 ALA HB1 H 1 1.587 0.005 . 1 . . . A 21 ALA HB1 . 18345 1 135 . 1 1 21 21 ALA HB2 H 1 1.587 0.005 . 1 . . . A 21 ALA HB2 . 18345 1 136 . 1 1 21 21 ALA HB3 H 1 1.587 0.005 . 1 . . . A 21 ALA HB3 . 18345 1 137 . 1 1 21 21 ALA N N 15 121.7 0.2 . 1 . . . A 21 ALA N . 18345 1 138 . 1 1 22 22 SER H H 1 8.040 0.005 . 1 . . . A 22 SER H . 18345 1 139 . 1 1 22 22 SER HA H 1 4.212 0.005 . 1 . . . A 22 SER HA . 18345 1 140 . 1 1 22 22 SER HB2 H 1 3.999 0.005 . 2 . . . A 22 SER HB2 . 18345 1 141 . 1 1 22 22 SER HB3 H 1 3.975 0.005 . 2 . . . A 22 SER HB3 . 18345 1 142 . 1 1 22 22 SER N N 15 112.2 0.2 . 1 . . . A 22 SER N . 18345 1 143 . 1 1 23 23 VAL H H 1 7.940 0.005 . 1 . . . A 23 VAL H . 18345 1 144 . 1 1 23 23 VAL HA H 1 3.842 0.005 . 1 . . . A 23 VAL HA . 18345 1 145 . 1 1 23 23 VAL HB H 1 2.446 0.005 . 1 . . . A 23 VAL HB . 18345 1 146 . 1 1 23 23 VAL HG11 H 1 1.225 0.005 . 2 . . . A 23 VAL HG11 . 18345 1 147 . 1 1 23 23 VAL HG12 H 1 1.225 0.005 . 2 . . . A 23 VAL HG12 . 18345 1 148 . 1 1 23 23 VAL HG13 H 1 1.225 0.005 . 2 . . . A 23 VAL HG13 . 18345 1 149 . 1 1 23 23 VAL HG21 H 1 1.052 0.005 . 2 . . . A 23 VAL HG21 . 18345 1 150 . 1 1 23 23 VAL HG22 H 1 1.052 0.005 . 2 . . . A 23 VAL HG22 . 18345 1 151 . 1 1 23 23 VAL HG23 H 1 1.052 0.005 . 2 . . . A 23 VAL HG23 . 18345 1 152 . 1 1 23 23 VAL CB C 13 32.0 0.2 . 1 . . . A 23 VAL CB . 18345 1 153 . 1 1 23 23 VAL N N 15 123.4 0.2 . 1 . . . A 23 VAL N . 18345 1 154 . 1 1 24 24 CYS H H 1 9.188 0.005 . 1 . . . A 24 CYS H . 18345 1 155 . 1 1 24 24 CYS HA H 1 4.714 0.005 . 1 . . . A 24 CYS HA . 18345 1 156 . 1 1 24 24 CYS HB2 H 1 2.910 0.005 . 2 . . . A 24 CYS HB2 . 18345 1 157 . 1 1 24 24 CYS HB3 H 1 2.746 0.005 . 2 . . . A 24 CYS HB3 . 18345 1 158 . 1 1 24 24 CYS CB C 13 38.4 0.2 . 1 . . . A 24 CYS CB . 18345 1 159 . 1 1 24 24 CYS N N 15 121.4 0.2 . 1 . . . A 24 CYS N . 18345 1 160 . 1 1 25 25 GLN H H 1 8.414 0.005 . 1 . . . A 25 GLN H . 18345 1 161 . 1 1 25 25 GLN HB2 H 1 2.600 0.005 . 2 . . . A 25 GLN HB2 . 18345 1 162 . 1 1 25 25 GLN HB3 H 1 2.600 0.005 . 2 . . . A 25 GLN HB3 . 18345 1 163 . 1 1 25 25 GLN HG2 H 1 2.448 0.005 . 2 . . . A 25 GLN HG2 . 18345 1 164 . 1 1 25 25 GLN HG3 H 1 2.196 0.005 . 2 . . . A 25 GLN HG3 . 18345 1 165 . 1 1 25 25 GLN HE21 H 1 7.164 0.005 . 2 . . . A 25 GLN HE21 . 18345 1 166 . 1 1 25 25 GLN HE22 H 1 6.824 0.005 . 2 . . . A 25 GLN HE22 . 18345 1 167 . 1 1 25 25 GLN CB C 13 31.1 0.2 . 1 . . . A 25 GLN CB . 18345 1 168 . 1 1 25 25 GLN CG C 13 38.5 0.2 . 1 . . . A 25 GLN CG . 18345 1 169 . 1 1 25 25 GLN N N 15 120.5 0.2 . 1 . . . A 25 GLN N . 18345 1 170 . 1 1 25 25 GLN NE2 N 15 108.9 0.2 . 1 . . . A 25 GLN NE2 . 18345 1 171 . 1 1 26 26 THR H H 1 8.084 0.005 . 1 . . . A 26 THR H . 18345 1 172 . 1 1 26 26 THR HA H 1 4.527 0.005 . 1 . . . A 26 THR HA . 18345 1 173 . 1 1 26 26 THR HB H 1 4.527 0.005 . 1 . . . A 26 THR HB . 18345 1 174 . 1 1 26 26 THR HG21 H 1 1.492 0.005 . 1 . . . A 26 THR HG21 . 18345 1 175 . 1 1 26 26 THR HG22 H 1 1.492 0.005 . 1 . . . A 26 THR HG22 . 18345 1 176 . 1 1 26 26 THR HG23 H 1 1.492 0.005 . 1 . . . A 26 THR HG23 . 18345 1 177 . 1 1 26 26 THR N N 15 114.5 0.2 . 1 . . . A 26 THR N . 18345 1 178 . 1 1 27 27 GLU H H 1 7.705 0.005 . 1 . . . A 27 GLU H . 18345 1 179 . 1 1 27 27 GLU HA H 1 4.441 0.005 . 1 . . . A 27 GLU HA . 18345 1 180 . 1 1 27 27 GLU HB2 H 1 2.623 0.005 . 2 . . . A 27 GLU HB2 . 18345 1 181 . 1 1 27 27 GLU HB3 H 1 2.217 0.005 . 2 . . . A 27 GLU HB3 . 18345 1 182 . 1 1 27 27 GLU HG2 H 1 2.623 0.005 . 2 . . . A 27 GLU HG2 . 18345 1 183 . 1 1 27 27 GLU HG3 H 1 2.524 0.005 . 2 . . . A 27 GLU HG3 . 18345 1 184 . 1 1 27 27 GLU N N 15 122.1 0.2 . 1 . . . A 27 GLU N . 18345 1 185 . 1 1 28 28 ARG H H 1 7.817 0.005 . 1 . . . A 28 ARG H . 18345 1 186 . 1 1 28 28 ARG HA H 1 3.923 0.005 . 1 . . . A 28 ARG HA . 18345 1 187 . 1 1 28 28 ARG HB2 H 1 2.089 0.005 . 2 . . . A 28 ARG HB2 . 18345 1 188 . 1 1 28 28 ARG HB3 H 1 1.979 0.005 . 2 . . . A 28 ARG HB3 . 18345 1 189 . 1 1 28 28 ARG HG2 H 1 1.518 0.005 . 2 . . . A 28 ARG HG2 . 18345 1 190 . 1 1 28 28 ARG HG3 H 1 1.518 0.005 . 2 . . . A 28 ARG HG3 . 18345 1 191 . 1 1 28 28 ARG HD2 H 1 3.183 0.005 . 2 . . . A 28 ARG HD2 . 18345 1 192 . 1 1 28 28 ARG HD3 H 1 3.183 0.005 . 2 . . . A 28 ARG HD3 . 18345 1 193 . 1 1 28 28 ARG N N 15 109.5 0.2 . 1 . . . A 28 ARG N . 18345 1 194 . 1 1 29 29 PHE H H 1 7.945 0.005 . 1 . . . A 29 PHE H . 18345 1 195 . 1 1 29 29 PHE HA H 1 4.986 0.005 . 1 . . . A 29 PHE HA . 18345 1 196 . 1 1 29 29 PHE HB2 H 1 3.806 0.005 . 2 . . . A 29 PHE HB2 . 18345 1 197 . 1 1 29 29 PHE HB3 H 1 2.725 0.005 . 2 . . . A 29 PHE HB3 . 18345 1 198 . 1 1 29 29 PHE HD1 H 1 7.335 0.005 . 3 . . . A 29 PHE HD1 . 18345 1 199 . 1 1 29 29 PHE HD2 H 1 7.335 0.005 . 3 . . . A 29 PHE HD2 . 18345 1 200 . 1 1 29 29 PHE N N 15 117.7 0.2 . 1 . . . A 29 PHE N . 18345 1 201 . 1 1 30 30 SER H H 1 8.660 0.005 . 1 . . . A 30 SER H . 18345 1 202 . 1 1 30 30 SER HA H 1 4.590 0.005 . 1 . . . A 30 SER HA . 18345 1 203 . 1 1 30 30 SER HB2 H 1 4.063 0.005 . 2 . . . A 30 SER HB2 . 18345 1 204 . 1 1 30 30 SER HB3 H 1 3.985 0.005 . 2 . . . A 30 SER HB3 . 18345 1 205 . 1 1 30 30 SER N N 15 113.1 0.2 . 1 . . . A 30 SER N . 18345 1 206 . 1 1 31 31 GLY H H 1 7.746 0.005 . 1 . . . A 31 GLY H . 18345 1 207 . 1 1 31 31 GLY HA2 H 1 4.210 0.005 . 2 . . . A 31 GLY HA2 . 18345 1 208 . 1 1 31 31 GLY HA3 H 1 4.020 0.005 . 2 . . . A 31 GLY HA3 . 18345 1 209 . 1 1 31 31 GLY N N 15 107.5 0.2 . 1 . . . A 31 GLY N . 18345 1 210 . 1 1 32 32 GLY H H 1 7.985 0.005 . 1 . . . A 32 GLY H . 18345 1 211 . 1 1 32 32 GLY HA2 H 1 4.672 0.005 . 2 . . . A 32 GLY HA2 . 18345 1 212 . 1 1 32 32 GLY HA3 H 1 4.345 0.005 . 2 . . . A 32 GLY HA3 . 18345 1 213 . 1 1 32 32 GLY N N 15 107.3 0.02 . 1 . . . A 32 GLY N . 18345 1 214 . 1 1 33 33 ARG H H 1 8.935 0.005 . 1 . . . A 33 ARG H . 18345 1 215 . 1 1 33 33 ARG HA H 1 4.413 0.005 . 1 . . . A 33 ARG HA . 18345 1 216 . 1 1 33 33 ARG HB2 H 1 1.887 0.005 . 2 . . . A 33 ARG HB2 . 18345 1 217 . 1 1 33 33 ARG HB3 H 1 1.722 0.005 . 2 . . . A 33 ARG HB3 . 18345 1 218 . 1 1 33 33 ARG HG2 H 1 1.551 0.005 . 2 . . . A 33 ARG HG2 . 18345 1 219 . 1 1 33 33 ARG HG3 H 1 1.342 0.005 . 2 . . . A 33 ARG HG3 . 18345 1 220 . 1 1 33 33 ARG HD2 H 1 3.051 0.005 . 2 . . . A 33 ARG HD2 . 18345 1 221 . 1 1 33 33 ARG HD3 H 1 3.051 0.005 . 2 . . . A 33 ARG HD3 . 18345 1 222 . 1 1 33 33 ARG CB C 13 32.8 0.2 . 1 . . . A 33 ARG CB . 18345 1 223 . 1 1 33 33 ARG N N 15 115.4 0.2 . 1 . . . A 33 ARG N . 18345 1 224 . 1 1 34 34 CYS H H 1 8.831 0.005 . 1 . . . A 34 CYS H . 18345 1 225 . 1 1 34 34 CYS HA H 1 5.435 0.005 . 1 . . . A 34 CYS HA . 18345 1 226 . 1 1 34 34 CYS HB2 H 1 2.750 0.005 . 2 . . . A 34 CYS HB2 . 18345 1 227 . 1 1 34 34 CYS HB3 H 1 2.750 0.005 . 2 . . . A 34 CYS HB3 . 18345 1 228 . 1 1 34 34 CYS CB C 13 36.7 0.2 . 1 . . . A 34 CYS CB . 18345 1 229 . 1 1 34 34 CYS N N 15 120.2 0.2 . 1 . . . A 34 CYS N . 18345 1 230 . 1 1 35 35 ARG H H 1 9.507 0.005 . 1 . . . A 35 ARG H . 18345 1 231 . 1 1 35 35 ARG HA H 1 4.690 0.005 . 1 . . . A 35 ARG HA . 18345 1 232 . 1 1 35 35 ARG HB2 H 1 1.698 0.005 . 2 . . . A 35 ARG HB2 . 18345 1 233 . 1 1 35 35 ARG HB3 H 1 1.548 0.005 . 2 . . . A 35 ARG HB3 . 18345 1 234 . 1 1 35 35 ARG HG2 H 1 1.428 0.005 . 2 . . . A 35 ARG HG2 . 18345 1 235 . 1 1 35 35 ARG HG3 H 1 1.346 0.005 . 2 . . . A 35 ARG HG3 . 18345 1 236 . 1 1 35 35 ARG HD2 H 1 2.686 0.005 . 2 . . . A 35 ARG HD2 . 18345 1 237 . 1 1 35 35 ARG HD3 H 1 2.658 0.005 . 2 . . . A 35 ARG HD3 . 18345 1 238 . 1 1 35 35 ARG N N 15 121.7 0.2 . 1 . . . A 35 ARG N . 18345 1 239 . 1 1 36 36 GLY H H 1 8.466 0.005 . 1 . . . A 36 GLY H . 18345 1 240 . 1 1 36 36 GLY HA2 H 1 4.481 0.005 . 2 . . . A 36 GLY HA2 . 18345 1 241 . 1 1 36 36 GLY HA3 H 1 3.826 0.005 . 2 . . . A 36 GLY HA3 . 18345 1 242 . 1 1 36 36 GLY N N 15 109.2 0.2 . 1 . . . A 36 GLY N . 18345 1 243 . 1 1 37 37 PHE H H 1 8.530 0.005 . 1 . . . A 37 PHE H . 18345 1 244 . 1 1 37 37 PHE HA H 1 4.421 0.005 . 1 . . . A 37 PHE HA . 18345 1 245 . 1 1 37 37 PHE HB2 H 1 3.266 0.005 . 2 . . . A 37 PHE HB2 . 18345 1 246 . 1 1 37 37 PHE HB3 H 1 3.061 0.005 . 2 . . . A 37 PHE HB3 . 18345 1 247 . 1 1 37 37 PHE HD1 H 1 7.300 0.005 . 3 . . . A 37 PHE HD1 . 18345 1 248 . 1 1 37 37 PHE HD2 H 1 7.300 0.005 . 3 . . . A 37 PHE HD2 . 18345 1 249 . 1 1 37 37 PHE CB C 13 38.6 0.2 . 1 . . . A 37 PHE CB . 18345 1 250 . 1 1 37 37 PHE N N 15 121.7 0.2 . 1 . . . A 37 PHE N . 18345 1 251 . 1 1 38 38 ARG H H 1 8.023 0.005 . 1 . . . A 38 ARG H . 18345 1 252 . 1 1 38 38 ARG HA H 1 3.795 0.005 . 1 . . . A 38 ARG HA . 18345 1 253 . 1 1 38 38 ARG HB2 H 1 2.090 0.005 . 2 . . . A 38 ARG HB2 . 18345 1 254 . 1 1 38 38 ARG HB3 H 1 1.802 0.005 . 2 . . . A 38 ARG HB3 . 18345 1 255 . 1 1 38 38 ARG HG2 H 1 1.669 0.005 . 2 . . . A 38 ARG HG2 . 18345 1 256 . 1 1 38 38 ARG HG3 H 1 1.615 0.005 . 2 . . . A 38 ARG HG3 . 18345 1 257 . 1 1 38 38 ARG HD2 H 1 3.185 0.005 . 2 . . . A 38 ARG HD2 . 18345 1 258 . 1 1 38 38 ARG HD3 H 1 3.185 0.005 . 2 . . . A 38 ARG HD3 . 18345 1 259 . 1 1 38 38 ARG N N 15 118.5 0.2 . 1 . . . A 38 ARG N . 18345 1 260 . 1 1 39 39 ARG H H 1 8.222 0.005 . 1 . . . A 39 ARG H . 18345 1 261 . 1 1 39 39 ARG HA H 1 4.162 0.005 . 1 . . . A 39 ARG HA . 18345 1 262 . 1 1 39 39 ARG HB2 H 1 1.971 0.005 . 2 . . . A 39 ARG HB2 . 18345 1 263 . 1 1 39 39 ARG HB3 H 1 1.971 0.005 . 2 . . . A 39 ARG HB3 . 18345 1 264 . 1 1 39 39 ARG HG2 H 1 1.711 0.005 . 2 . . . A 39 ARG HG2 . 18345 1 265 . 1 1 39 39 ARG HG3 H 1 1.711 0.005 . 2 . . . A 39 ARG HG3 . 18345 1 266 . 1 1 39 39 ARG HD2 H 1 3.246 0.005 . 2 . . . A 39 ARG HD2 . 18345 1 267 . 1 1 39 39 ARG HD3 H 1 3.246 0.005 . 2 . . . A 39 ARG HD3 . 18345 1 268 . 1 1 39 39 ARG N N 15 117.5 0.2 . 1 . . . A 39 ARG N . 18345 1 269 . 1 1 40 40 ARG H H 1 8.292 0.005 . 1 . . . A 40 ARG H . 18345 1 270 . 1 1 40 40 ARG HA H 1 4.592 0.005 . 1 . . . A 40 ARG HA . 18345 1 271 . 1 1 40 40 ARG HB2 H 1 1.802 0.005 . 2 . . . A 40 ARG HB2 . 18345 1 272 . 1 1 40 40 ARG HB3 H 1 1.802 0.005 . 2 . . . A 40 ARG HB3 . 18345 1 273 . 1 1 40 40 ARG HG2 H 1 1.613 0.005 . 2 . . . A 40 ARG HG2 . 18345 1 274 . 1 1 40 40 ARG HG3 H 1 1.613 0.005 . 2 . . . A 40 ARG HG3 . 18345 1 275 . 1 1 40 40 ARG HD2 H 1 3.172 0.005 . 2 . . . A 40 ARG HD2 . 18345 1 276 . 1 1 40 40 ARG HD3 H 1 3.172 0.005 . 2 . . . A 40 ARG HD3 . 18345 1 277 . 1 1 40 40 ARG N N 15 122.5 0.2 . 1 . . . A 40 ARG N . 18345 1 278 . 1 1 41 41 CYS H H 1 9.320 0.005 . 1 . . . A 41 CYS H . 18345 1 279 . 1 1 41 41 CYS HA H 1 4.717 0.005 . 1 . . . A 41 CYS HA . 18345 1 280 . 1 1 41 41 CYS HB2 H 1 1.943 0.005 . 2 . . . A 41 CYS HB2 . 18345 1 281 . 1 1 41 41 CYS HB3 H 1 1.446 0.005 . 2 . . . A 41 CYS HB3 . 18345 1 282 . 1 1 41 41 CYS CB C 13 35.2 0.2 . 1 . . . A 41 CYS CB . 18345 1 283 . 1 1 41 41 CYS N N 15 120.1 0.2 . 1 . . . A 41 CYS N . 18345 1 284 . 1 1 42 42 PHE H H 1 8.910 0.005 . 1 . . . A 42 PHE H . 18345 1 285 . 1 1 42 42 PHE HA H 1 4.485 0.005 . 1 . . . A 42 PHE HA . 18345 1 286 . 1 1 42 42 PHE HB2 H 1 2.861 0.005 . 2 . . . A 42 PHE HB2 . 18345 1 287 . 1 1 42 42 PHE HB3 H 1 2.515 0.005 . 2 . . . A 42 PHE HB3 . 18345 1 288 . 1 1 42 42 PHE HD1 H 1 6.895 0.005 . 3 . . . A 42 PHE HD1 . 18345 1 289 . 1 1 42 42 PHE HD2 H 1 6.895 0.005 . 3 . . . A 42 PHE HD2 . 18345 1 290 . 1 1 42 42 PHE HE1 H 1 7.258 0.005 . 3 . . . A 42 PHE HE1 . 18345 1 291 . 1 1 42 42 PHE HE2 H 1 7.258 0.005 . 3 . . . A 42 PHE HE2 . 18345 1 292 . 1 1 42 42 PHE CB C 13 41.5 0.2 . 1 . . . A 42 PHE CB . 18345 1 293 . 1 1 42 42 PHE N N 15 130.0 0.2 . 1 . . . A 42 PHE N . 18345 1 294 . 1 1 43 43 CYS H H 1 8.819 0.005 . 1 . . . A 43 CYS H . 18345 1 295 . 1 1 43 43 CYS HA H 1 5.392 0.005 . 1 . . . A 43 CYS HA . 18345 1 296 . 1 1 43 43 CYS HB2 H 1 2.552 0.005 . 2 . . . A 43 CYS HB2 . 18345 1 297 . 1 1 43 43 CYS HB3 H 1 1.387 0.005 . 2 . . . A 43 CYS HB3 . 18345 1 298 . 1 1 43 43 CYS CB C 13 36.2 0.2 . 1 . . . A 43 CYS CB . 18345 1 299 . 1 1 43 43 CYS N N 15 120.9 0.2 . 1 . . . A 43 CYS N . 18345 1 300 . 1 1 44 44 THR H H 1 8.420 0.005 . 1 . . . A 44 THR H . 18345 1 301 . 1 1 44 44 THR HA H 1 5.029 0.005 . 1 . . . A 44 THR HA . 18345 1 302 . 1 1 44 44 THR HB H 1 3.930 0.005 . 1 . . . A 44 THR HB . 18345 1 303 . 1 1 44 44 THR HG21 H 1 1.077 0.005 . 1 . . . A 44 THR HG21 . 18345 1 304 . 1 1 44 44 THR HG22 H 1 1.077 0.005 . 1 . . . A 44 THR HG22 . 18345 1 305 . 1 1 44 44 THR HG23 H 1 1.077 0.005 . 1 . . . A 44 THR HG23 . 18345 1 306 . 1 1 44 44 THR N N 15 115.2 0.2 . 1 . . . A 44 THR N . 18345 1 307 . 1 1 45 45 THR H H 1 8.538 0.005 . 1 . . . A 45 THR H . 18345 1 308 . 1 1 45 45 THR HA H 1 4.849 0.005 . 1 . . . A 45 THR HA . 18345 1 309 . 1 1 45 45 THR HB H 1 4.330 0.005 . 1 . . . A 45 THR HB . 18345 1 310 . 1 1 45 45 THR HG21 H 1 1.073 0.005 . 1 . . . A 45 THR HG21 . 18345 1 311 . 1 1 45 45 THR HG22 H 1 1.073 0.005 . 1 . . . A 45 THR HG22 . 18345 1 312 . 1 1 45 45 THR HG23 H 1 1.073 0.005 . 1 . . . A 45 THR HG23 . 18345 1 313 . 1 1 45 45 THR N N 15 116.9 0.2 . 1 . . . A 45 THR N . 18345 1 314 . 1 1 46 46 HIS H H 1 8.548 0.005 . 1 . . . A 46 HIS H . 18345 1 315 . 1 1 46 46 HIS HA H 1 5.071 0.005 . 1 . . . A 46 HIS HA . 18345 1 316 . 1 1 46 46 HIS HB2 H 1 3.351 0.005 . 2 . . . A 46 HIS HB2 . 18345 1 317 . 1 1 46 46 HIS HB3 H 1 3.351 0.005 . 2 . . . A 46 HIS HB3 . 18345 1 318 . 1 1 46 46 HIS CB C 13 28.7 0.2 . 1 . . . A 46 HIS CB . 18345 1 319 . 1 1 46 46 HIS N N 15 121.8 0.2 . 1 . . . A 46 HIS N . 18345 1 320 . 1 1 47 47 CYS H H 1 8.465 0.005 . 1 . . . A 47 CYS H . 18345 1 321 . 1 1 47 47 CYS HA H 1 4.551 0.005 . 1 . . . A 47 CYS HA . 18345 1 322 . 1 1 47 47 CYS HB2 H 1 3.202 0.005 . 2 . . . A 47 CYS HB2 . 18345 1 323 . 1 1 47 47 CYS HB3 H 1 3.202 0.005 . 2 . . . A 47 CYS HB3 . 18345 1 324 . 1 1 47 47 CYS N N 15 127.0 0.2 . 1 . . . A 47 CYS N . 18345 1 stop_ save_