################################### # 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 17247 _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 . _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 '3D 1H-15N NOESY' . . . 17247 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 17247 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 3 3 GLY H H 1 8.028 0.002 . 1 . . . . 3 GLY H . 17247 1 2 . 1 1 3 3 GLY HA2 H 1 3.567 0.002 . 2 . . . . 3 GLY HA2 . 17247 1 3 . 1 1 3 3 GLY HA3 H 1 3.413 0.001 . 2 . . . . 3 GLY HA3 . 17247 1 4 . 1 1 3 3 GLY N N 15 110.780 0.009 . 1 . . . . 3 GLY N . 17247 1 5 . 1 1 4 4 GLU H H 1 7.992 0.002 . 1 . . . . 4 GLU H . 17247 1 6 . 1 1 4 4 GLU HA H 1 4.169 0.003 . 1 . . . . 4 GLU HA . 17247 1 7 . 1 1 4 4 GLU HB2 H 1 1.884 0.000 . 2 . . . . 4 GLU HB2 . 17247 1 8 . 1 1 4 4 GLU HB3 H 1 1.794 0.000 . 2 . . . . 4 GLU HB3 . 17247 1 9 . 1 1 4 4 GLU HG2 H 1 2.027 0.001 . 1 . . . . 4 GLU HG2 . 17247 1 10 . 1 1 4 4 GLU HG3 H 1 2.027 0.001 . 1 . . . . 4 GLU HG3 . 17247 1 11 . 1 1 4 4 GLU N N 15 119.948 0.037 . 1 . . . . 4 GLU N . 17247 1 12 . 1 1 5 5 CYS H H 1 8.458 0.003 . 1 . . . . 5 CYS H . 17247 1 13 . 1 1 5 5 CYS HA H 1 5.109 0.008 . 1 . . . . 5 CYS HA . 17247 1 14 . 1 1 5 5 CYS HB2 H 1 2.657 0.002 . 2 . . . . 5 CYS HB2 . 17247 1 15 . 1 1 5 5 CYS HB3 H 1 2.485 0.004 . 2 . . . . 5 CYS HB3 . 17247 1 16 . 1 1 5 5 CYS N N 15 119.368 0.034 . 1 . . . . 5 CYS N . 17247 1 17 . 1 1 6 6 PRO HA H 1 4.419 0.005 . 1 . . . . 6 PRO HA . 17247 1 18 . 1 1 6 6 PRO HD2 H 1 3.858 0.000 . 2 . . . . 6 PRO HD2 . 17247 1 19 . 1 1 6 6 PRO HD3 H 1 3.149 0.001 . 2 . . . . 6 PRO HD3 . 17247 1 20 . 1 1 7 7 GLU H H 1 8.291 0.003 . 1 . . . . 7 GLU H . 17247 1 21 . 1 1 7 7 GLU HA H 1 3.987 0.003 . 1 . . . . 7 GLU HA . 17247 1 22 . 1 1 7 7 GLU HB2 H 1 1.848 0.000 . 2 . . . . 7 GLU HB2 . 17247 1 23 . 1 1 7 7 GLU HG2 H 1 2.197 0.004 . 1 . . . . 7 GLU HG2 . 17247 1 24 . 1 1 7 7 GLU HG3 H 1 2.197 0.004 . 1 . . . . 7 GLU HG3 . 17247 1 25 . 1 1 7 7 GLU N N 15 119.412 0.040 . 1 . . . . 7 GLU N . 17247 1 26 . 1 1 8 8 GLY H H 1 8.876 0.003 . 1 . . . . 8 GLY H . 17247 1 27 . 1 1 8 8 GLY HA2 H 1 4.261 0.010 . 2 . . . . 8 GLY HA2 . 17247 1 28 . 1 1 8 8 GLY HA3 H 1 3.652 0.001 . 2 . . . . 8 GLY HA3 . 17247 1 29 . 1 1 8 8 GLY N N 15 113.611 0.627 . 1 . . . . 8 GLY N . 17247 1 30 . 1 1 9 9 ARG H H 1 8.195 0.020 . 1 . . . . 9 ARG H . 17247 1 31 . 1 1 9 9 ARG HA H 1 5.305 0.004 . 1 . . . . 9 ARG HA . 17247 1 32 . 1 1 9 9 ARG HB2 H 1 1.610 0.004 . 2 . . . . 9 ARG HB2 . 17247 1 33 . 1 1 9 9 ARG HB3 H 1 1.367 0.001 . 2 . . . . 9 ARG HB3 . 17247 1 34 . 1 1 9 9 ARG HD2 H 1 2.731 0.000 . 2 . . . . 9 ARG HD2 . 17247 1 35 . 1 1 9 9 ARG HD3 H 1 2.638 0.016 . 2 . . . . 9 ARG HD3 . 17247 1 36 . 1 1 9 9 ARG HG2 H 1 1.213 0.008 . 2 . . . . 9 ARG HG2 . 17247 1 37 . 1 1 9 9 ARG N N 15 119.572 0.021 . 1 . . . . 9 ARG N . 17247 1 38 . 1 1 10 10 ALA H H 1 8.765 0.007 . 1 . . . . 10 ALA H . 17247 1 39 . 1 1 10 10 ALA HA H 1 4.507 0.002 . 1 . . . . 10 ALA HA . 17247 1 40 . 1 1 10 10 ALA HB1 H 1 1.349 0.005 . 1 . . . . 10 ALA MB . 17247 1 41 . 1 1 10 10 ALA HB2 H 1 1.349 0.005 . 1 . . . . 10 ALA MB . 17247 1 42 . 1 1 10 10 ALA HB3 H 1 1.349 0.005 . 1 . . . . 10 ALA MB . 17247 1 43 . 1 1 10 10 ALA N N 15 120.523 0.014 . 1 . . . . 10 ALA N . 17247 1 44 . 1 1 11 11 TYR H H 1 9.026 0.005 . 1 . . . . 11 TYR H . 17247 1 45 . 1 1 11 11 TYR HA H 1 3.843 0.002 . 1 . . . . 11 TYR HA . 17247 1 46 . 1 1 11 11 TYR HB2 H 1 2.887 0.002 . 2 . . . . 11 TYR HB2 . 17247 1 47 . 1 1 11 11 TYR HB3 H 1 2.672 0.007 . 2 . . . . 11 TYR HB3 . 17247 1 48 . 1 1 11 11 TYR HD1 H 1 6.648 0.004 . 1 . . . . 11 TYR HD1 . 17247 1 49 . 1 1 11 11 TYR HD2 H 1 6.648 0.004 . 1 . . . . 11 TYR HD2 . 17247 1 50 . 1 1 11 11 TYR HE1 H 1 6.457 0.001 . 1 . . . . 11 TYR HE1 . 17247 1 51 . 1 1 11 11 TYR HE2 H 1 6.457 0.001 . 1 . . . . 11 TYR HE2 . 17247 1 52 . 1 1 11 11 TYR N N 15 123.732 0.010 . 1 . . . . 11 TYR N . 17247 1 53 . 1 1 12 12 SER H H 1 7.473 0.003 . 1 . . . . 12 SER H . 17247 1 54 . 1 1 12 12 SER HA H 1 4.649 0.005 . 1 . . . . 12 SER HA . 17247 1 55 . 1 1 12 12 SER HB2 H 1 3.646 0.002 . 2 . . . . 12 SER HB2 . 17247 1 56 . 1 1 12 12 SER HB3 H 1 3.588 0.001 . 2 . . . . 12 SER HB3 . 17247 1 57 . 1 1 12 12 SER N N 15 121.259 0.015 . 1 . . . . 12 SER N . 17247 1 58 . 1 1 13 13 GLN H H 1 8.660 0.004 . 1 . . . . 13 GLN H . 17247 1 59 . 1 1 13 13 GLN HA H 1 3.937 0.001 . 1 . . . . 13 GLN HA . 17247 1 60 . 1 1 13 13 GLN HB2 H 1 2.069 0.004 . 1 . . . . 13 GLN HB2 . 17247 1 61 . 1 1 13 13 GLN HB3 H 1 2.069 0.004 . 1 . . . . 13 GLN HB3 . 17247 1 62 . 1 1 13 13 GLN HG2 H 1 2.459 0.006 . 1 . . . . 13 GLN HG2 . 17247 1 63 . 1 1 13 13 GLN HG3 H 1 2.459 0.006 . 1 . . . . 13 GLN HG3 . 17247 1 64 . 1 1 13 13 GLN N N 15 131.258 0.008 . 1 . . . . 13 GLN N . 17247 1 65 . 1 1 14 14 ASP H H 1 9.782 0.004 . 1 . . . . 14 ASP H . 17247 1 66 . 1 1 14 14 ASP HA H 1 4.216 0.002 . 1 . . . . 14 ASP HA . 17247 1 67 . 1 1 14 14 ASP HB2 H 1 2.422 0.002 . 1 . . . . 14 ASP HB2 . 17247 1 68 . 1 1 14 14 ASP HB3 H 1 2.422 0.002 . 1 . . . . 14 ASP HB3 . 17247 1 69 . 1 1 14 14 ASP N N 15 121.230 0.012 . 1 . . . . 14 ASP N . 17247 1 70 . 1 1 15 15 LEU H H 1 7.718 0.003 . 1 . . . . 15 LEU H . 17247 1 71 . 1 1 15 15 LEU HA H 1 4.243 0.001 . 1 . . . . 15 LEU HA . 17247 1 72 . 1 1 15 15 LEU HB2 H 1 1.294 0.005 . 2 . . . . 15 LEU HB2 . 17247 1 73 . 1 1 15 15 LEU HB3 H 1 1.571 0.008 . 2 . . . . 15 LEU HB3 . 17247 1 74 . 1 1 15 15 LEU HD11 H 1 0.885 0.000 . 2 . . . . 15 LEU MD1 . 17247 1 75 . 1 1 15 15 LEU HD12 H 1 0.885 0.000 . 2 . . . . 15 LEU MD1 . 17247 1 76 . 1 1 15 15 LEU HD13 H 1 0.885 0.000 . 2 . . . . 15 LEU MD1 . 17247 1 77 . 1 1 15 15 LEU HD21 H 1 0.739 0.006 . 2 . . . . 15 LEU MD2 . 17247 1 78 . 1 1 15 15 LEU HD22 H 1 0.739 0.006 . 2 . . . . 15 LEU MD2 . 17247 1 79 . 1 1 15 15 LEU HD23 H 1 0.739 0.006 . 2 . . . . 15 LEU MD2 . 17247 1 80 . 1 1 15 15 LEU N N 15 115.477 0.008 . 1 . . . . 15 LEU N . 17247 1 81 . 1 1 16 16 GLY H H 1 8.072 0.056 . 1 . . . . 16 GLY H . 17247 1 82 . 1 1 16 16 GLY HA2 H 1 3.741 0.000 . 2 . . . . 16 GLY HA2 . 17247 1 83 . 1 1 16 16 GLY HA3 H 1 3.630 0.000 . 2 . . . . 16 GLY HA3 . 17247 1 84 . 1 1 16 16 GLY N N 15 111.342 0.014 . 1 . . . . 16 GLY N . 17247 1 85 . 1 1 17 17 LYS H H 1 6.736 0.004 . 1 . . . . 17 LYS H . 17247 1 86 . 1 1 17 17 LYS HA H 1 4.560 0.002 . 1 . . . . 17 LYS HA . 17247 1 87 . 1 1 17 17 LYS HB2 H 1 1.731 0.004 . 2 . . . . 17 LYS HB2 . 17247 1 88 . 1 1 17 17 LYS HB3 H 1 1.476 0.002 . 2 . . . . 17 LYS HB3 . 17247 1 89 . 1 1 17 17 LYS HG2 H 1 0.928 0.000 . 2 . . . . 17 LYS HG2 . 17247 1 90 . 1 1 17 17 LYS HG3 H 1 0.791 0.006 . 2 . . . . 17 LYS HG3 . 17247 1 91 . 1 1 17 17 LYS N N 15 111.749 0.029 . 1 . . . . 17 LYS N . 17247 1 92 . 1 1 18 18 CYS H H 1 8.787 0.001 . 1 . . . . 18 CYS H . 17247 1 93 . 1 1 18 18 CYS HA H 1 4.490 0.005 . 1 . . . . 18 CYS HA . 17247 1 94 . 1 1 18 18 CYS HB2 H 1 3.032 0.002 . 2 . . . . 18 CYS HB2 . 17247 1 95 . 1 1 18 18 CYS HB3 H 1 2.345 0.003 . 2 . . . . 18 CYS HB3 . 17247 1 96 . 1 1 18 18 CYS N N 15 118.891 0.016 . 1 . . . . 18 CYS N . 17247 1 97 . 1 1 19 19 MET H H 1 8.668 0.009 . 1 . . . . 19 MET H . 17247 1 98 . 1 1 19 19 MET HA H 1 4.543 0.003 . 1 . . . . 19 MET HA . 17247 1 99 . 1 1 19 19 MET HB2 H 1 0.871 0.007 . 2 . . . . 19 MET HB2 . 17247 1 100 . 1 1 19 19 MET HB3 H 1 0.123 0.006 . 2 . . . . 19 MET HB3 . 17247 1 101 . 1 1 19 19 MET HG2 H 1 1.766 0.005 . 2 . . . . 19 MET HG2 . 17247 1 102 . 1 1 19 19 MET HG3 H 1 1.610 0.005 . 2 . . . . 19 MET HG3 . 17247 1 103 . 1 1 19 19 MET N N 15 124.226 0.015 . 1 . . . . 19 MET N . 17247 1 104 . 1 1 20 20 GLU H H 1 8.482 0.001 . 1 . . . . 20 GLU H . 17247 1 105 . 1 1 20 20 GLU HA H 1 4.063 0.006 . 1 . . . . 20 GLU HA . 17247 1 106 . 1 1 20 20 GLU HB2 H 1 1.910 0.007 . 1 . . . . 20 GLU HB2 . 17247 1 107 . 1 1 20 20 GLU HB3 H 1 1.910 0.007 . 1 . . . . 20 GLU HB3 . 17247 1 108 . 1 1 20 20 GLU HG2 H 1 2.183 0.001 . 1 . . . . 20 GLU HG2 . 17247 1 109 . 1 1 20 20 GLU HG3 H 1 2.183 0.001 . 1 . . . . 20 GLU HG3 . 17247 1 110 . 1 1 20 20 GLU N N 15 119.707 0.010 . 1 . . . . 20 GLU N . 17247 1 111 . 1 1 21 21 CYS H H 1 8.675 0.003 . 1 . . . . 21 CYS H . 17247 1 112 . 1 1 21 21 CYS HA H 1 4.710 0.004 . 1 . . . . 21 CYS HA . 17247 1 113 . 1 1 21 21 CYS HB2 H 1 3.059 0.001 . 2 . . . . 21 CYS HB2 . 17247 1 114 . 1 1 21 21 CYS HB3 H 1 2.782 0.006 . 2 . . . . 21 CYS HB3 . 17247 1 115 . 1 1 21 21 CYS N N 15 121.558 0.020 . 1 . . . . 21 CYS N . 17247 1 116 . 1 1 23 23 VAL H H 1 7.280 0.003 . 1 . . . . 23 VAL H . 17247 1 117 . 1 1 23 23 VAL HA H 1 4.072 0.002 . 1 . . . . 23 VAL HA . 17247 1 118 . 1 1 23 23 VAL HB H 1 2.420 0.003 . 1 . . . . 23 VAL HB . 17247 1 119 . 1 1 23 23 VAL HG11 H 1 1.135 0.005 . 2 . . . . 23 VAL MG1 . 17247 1 120 . 1 1 23 23 VAL HG12 H 1 1.135 0.005 . 2 . . . . 23 VAL MG1 . 17247 1 121 . 1 1 23 23 VAL HG13 H 1 1.135 0.005 . 2 . . . . 23 VAL MG1 . 17247 1 122 . 1 1 23 23 VAL HG21 H 1 1.007 0.004 . 2 . . . . 23 VAL MG2 . 17247 1 123 . 1 1 23 23 VAL HG22 H 1 1.007 0.004 . 2 . . . . 23 VAL MG2 . 17247 1 124 . 1 1 23 23 VAL HG23 H 1 1.007 0.004 . 2 . . . . 23 VAL MG2 . 17247 1 125 . 1 1 23 23 VAL N N 15 118.261 0.010 . 1 . . . . 23 VAL N . 17247 1 126 . 1 1 24 24 CYS H H 1 7.767 0.002 . 1 . . . . 24 CYS H . 17247 1 127 . 1 1 24 24 CYS HA H 1 4.180 0.000 . 1 . . . . 24 CYS HA . 17247 1 128 . 1 1 24 24 CYS HB2 H 1 2.978 0.001 . 1 . . . . 24 CYS HB2 . 17247 1 129 . 1 1 24 24 CYS HB3 H 1 2.978 0.001 . 1 . . . . 24 CYS HB3 . 17247 1 130 . 1 1 24 24 CYS N N 15 119.304 0.017 . 1 . . . . 24 CYS N . 17247 1 131 . 1 1 28 28 GLU HG2 H 1 2.117 0.000 . 1 . . . . 28 GLU HG2 . 17247 1 132 . 1 1 28 28 GLU HG3 H 1 2.117 0.000 . 1 . . . . 28 GLU HG3 . 17247 1 133 . 1 1 29 29 LYS H H 1 8.202 0.004 . 1 . . . . 29 LYS H . 17247 1 134 . 1 1 29 29 LYS HA H 1 4.139 0.002 . 1 . . . . 29 LYS HA . 17247 1 135 . 1 1 29 29 LYS HB2 H 1 1.739 0.001 . 2 . . . . 29 LYS HB2 . 17247 1 136 . 1 1 29 29 LYS HB3 H 1 1.583 0.007 . 2 . . . . 29 LYS HB3 . 17247 1 137 . 1 1 29 29 LYS HG2 H 1 1.262 0.005 . 1 . . . . 29 LYS HG2 . 17247 1 138 . 1 1 29 29 LYS HG3 H 1 1.262 0.005 . 1 . . . . 29 LYS HG3 . 17247 1 139 . 1 1 29 29 LYS N N 15 120.600 0.034 . 1 . . . . 29 LYS N . 17247 1 140 . 1 1 30 30 SER H H 1 7.536 0.003 . 1 . . . . 30 SER H . 17247 1 141 . 1 1 30 30 SER HA H 1 4.281 0.002 . 1 . . . . 30 SER HA . 17247 1 142 . 1 1 30 30 SER HB2 H 1 3.636 0.002 . 2 . . . . 30 SER HB2 . 17247 1 143 . 1 1 30 30 SER HB3 H 1 3.342 0.004 . 2 . . . . 30 SER HB3 . 17247 1 144 . 1 1 30 30 SER N N 15 117.040 0.033 . 1 . . . . 30 SER N . 17247 1 145 . 1 1 31 31 ASP H H 1 9.097 0.002 . 1 . . . . 31 ASP H . 17247 1 146 . 1 1 31 31 ASP HA H 1 4.101 0.004 . 1 . . . . 31 ASP HA . 17247 1 147 . 1 1 31 31 ASP HB2 H 1 2.807 0.003 . 1 . . . . 31 ASP HB2 . 17247 1 148 . 1 1 31 31 ASP HB3 H 1 2.807 0.003 . 1 . . . . 31 ASP HB3 . 17247 1 149 . 1 1 31 31 ASP N N 15 126.257 0.013 . 1 . . . . 31 ASP N . 17247 1 150 . 1 1 32 32 PHE H H 1 8.631 0.003 . 1 . . . . 32 PHE H . 17247 1 151 . 1 1 32 32 PHE HA H 1 4.373 0.003 . 1 . . . . 32 PHE HA . 17247 1 152 . 1 1 32 32 PHE HB2 H 1 2.778 0.006 . 2 . . . . 32 PHE HB2 . 17247 1 153 . 1 1 32 32 PHE HB3 H 1 2.420 0.003 . 2 . . . . 32 PHE HB3 . 17247 1 154 . 1 1 32 32 PHE HD1 H 1 6.908 0.002 . 1 . . . . 32 PHE HD1 . 17247 1 155 . 1 1 32 32 PHE HD2 H 1 6.908 0.002 . 1 . . . . 32 PHE HD2 . 17247 1 156 . 1 1 32 32 PHE HE1 H 1 7.291 0.004 . 1 . . . . 32 PHE HE1 . 17247 1 157 . 1 1 32 32 PHE HE2 H 1 7.291 0.004 . 1 . . . . 32 PHE HE2 . 17247 1 158 . 1 1 32 32 PHE HZ H 1 7.017 0.001 . 1 . . . . 32 PHE HZ . 17247 1 159 . 1 1 32 32 PHE N N 15 118.713 0.019 . 1 . . . . 32 PHE N . 17247 1 160 . 1 1 33 33 CYS H H 1 6.822 0.003 . 1 . . . . 33 CYS H . 17247 1 161 . 1 1 33 33 CYS HA H 1 3.919 0.004 . 1 . . . . 33 CYS HA . 17247 1 162 . 1 1 33 33 CYS HB2 H 1 2.856 0.004 . 2 . . . . 33 CYS HB2 . 17247 1 163 . 1 1 33 33 CYS HB3 H 1 2.577 0.002 . 2 . . . . 33 CYS HB3 . 17247 1 164 . 1 1 33 33 CYS N N 15 118.803 0.016 . 1 . . . . 33 CYS N . 17247 1 165 . 1 1 34 34 GLN H H 1 7.875 0.003 . 1 . . . . 34 GLN H . 17247 1 166 . 1 1 34 34 GLN HA H 1 4.042 0.002 . 1 . . . . 34 GLN HA . 17247 1 167 . 1 1 34 34 GLN HB2 H 1 1.979 0.002 . 1 . . . . 34 GLN HB2 . 17247 1 168 . 1 1 34 34 GLN HB3 H 1 1.979 0.002 . 1 . . . . 34 GLN HB3 . 17247 1 169 . 1 1 34 34 GLN HE21 H 1 7.404 0.000 . 1 . . . . 34 GLN HE21 . 17247 1 170 . 1 1 34 34 GLN HE22 H 1 7.404 0.000 . 1 . . . . 34 GLN HE22 . 17247 1 171 . 1 1 34 34 GLN HG2 H 1 2.291 0.002 . 1 . . . . 34 GLN HG2 . 17247 1 172 . 1 1 34 34 GLN HG3 H 1 2.291 0.002 . 1 . . . . 34 GLN HG3 . 17247 1 173 . 1 1 34 34 GLN N N 15 119.009 0.025 . 1 . . . . 34 GLN N . 17247 1 174 . 1 1 35 35 ASN H H 1 7.654 0.006 . 1 . . . . 35 ASN H . 17247 1 175 . 1 1 35 35 ASN HA H 1 4.936 0.001 . 1 . . . . 35 ASN HA . 17247 1 176 . 1 1 35 35 ASN HB2 H 1 3.112 0.004 . 2 . . . . 35 ASN HB2 . 17247 1 177 . 1 1 35 35 ASN HB3 H 1 2.627 0.006 . 2 . . . . 35 ASN HB3 . 17247 1 178 . 1 1 35 35 ASN N N 15 115.831 0.019 . 1 . . . . 35 ASN N . 17247 1 179 . 1 1 36 36 CYS H H 1 7.218 0.003 . 1 . . . . 36 CYS H . 17247 1 180 . 1 1 36 36 CYS HA H 1 4.819 0.001 . 1 . . . . 36 CYS HA . 17247 1 181 . 1 1 36 36 CYS HB2 H 1 3.090 0.003 . 2 . . . . 36 CYS HB2 . 17247 1 182 . 1 1 36 36 CYS HB3 H 1 3.013 0.008 . 2 . . . . 36 CYS HB3 . 17247 1 183 . 1 1 36 36 CYS N N 15 120.323 0.013 . 1 . . . . 36 CYS N . 17247 1 184 . 1 1 37 37 PRO HD2 H 1 3.803 0.001 . 2 . . . . 37 PRO HD2 . 17247 1 185 . 1 1 37 37 PRO HD3 H 1 3.625 0.001 . 2 . . . . 37 PRO HD3 . 17247 1 186 . 1 1 39 39 LYS HA H 1 4.288 0.000 . 1 . . . . 39 LYS HA . 17247 1 187 . 1 1 40 40 THR H H 1 8.088 0.003 . 1 . . . . 40 THR H . 17247 1 188 . 1 1 40 40 THR HA H 1 4.173 0.002 . 1 . . . . 40 THR HA . 17247 1 189 . 1 1 40 40 THR HB H 1 4.046 0.000 . 1 . . . . 40 THR HB . 17247 1 190 . 1 1 40 40 THR HG21 H 1 1.053 0.002 . 1 . . . . 40 THR MG . 17247 1 191 . 1 1 40 40 THR HG22 H 1 1.053 0.002 . 1 . . . . 40 THR MG . 17247 1 192 . 1 1 40 40 THR HG23 H 1 1.053 0.002 . 1 . . . . 40 THR MG . 17247 1 193 . 1 1 40 40 THR N N 15 115.451 0.028 . 1 . . . . 40 THR N . 17247 1 194 . 1 1 42 42 GLN H H 1 8.280 0.001 . 1 . . . . 42 GLN H . 17247 1 195 . 1 1 42 42 GLN HA H 1 4.497 0.002 . 1 . . . . 42 GLN HA . 17247 1 196 . 1 1 42 42 GLN HB2 H 1 1.967 0.000 . 2 . . . . 42 GLN HB2 . 17247 1 197 . 1 1 42 42 GLN HB3 H 1 1.802 0.000 . 2 . . . . 42 GLN HB3 . 17247 1 198 . 1 1 42 42 GLN HG2 H 1 2.236 0.000 . 1 . . . . 42 GLN HG2 . 17247 1 199 . 1 1 42 42 GLN HG3 H 1 2.236 0.000 . 1 . . . . 42 GLN HG3 . 17247 1 200 . 1 1 42 42 GLN N N 15 122.206 0.003 . 1 . . . . 42 GLN N . 17247 1 201 . 1 1 43 43 PRO HD2 H 1 3.586 0.000 . 2 . . . . 43 PRO HD2 . 17247 1 202 . 1 1 43 43 PRO HD3 H 1 3.508 0.000 . 2 . . . . 43 PRO HD3 . 17247 1 203 . 1 1 44 44 ASP H H 1 8.200 0.009 . 1 . . . . 44 ASP H . 17247 1 204 . 1 1 44 44 ASP HA H 1 4.342 0.008 . 1 . . . . 44 ASP HA . 17247 1 205 . 1 1 44 44 ASP HB2 H 1 2.365 0.005 . 1 . . . . 44 ASP HB2 . 17247 1 206 . 1 1 44 44 ASP HB3 H 1 2.365 0.005 . 1 . . . . 44 ASP HB3 . 17247 1 207 . 1 1 44 44 ASP N N 15 119.590 0.030 . 1 . . . . 44 ASP N . 17247 1 208 . 1 1 45 45 PHE H H 1 7.773 0.002 . 1 . . . . 45 PHE H . 17247 1 209 . 1 1 45 45 PHE HA H 1 4.559 0.004 . 1 . . . . 45 PHE HA . 17247 1 210 . 1 1 45 45 PHE HB2 H 1 2.570 0.000 . 1 . . . . 45 PHE HB2 . 17247 1 211 . 1 1 45 45 PHE HB3 H 1 2.570 0.000 . 1 . . . . 45 PHE HB3 . 17247 1 212 . 1 1 45 45 PHE HD1 H 1 7.026 0.000 . 1 . . . . 45 PHE HD1 . 17247 1 213 . 1 1 45 45 PHE HD2 H 1 7.026 0.000 . 1 . . . . 45 PHE HD2 . 17247 1 214 . 1 1 45 45 PHE N N 15 120.327 0.034 . 1 . . . . 45 PHE N . 17247 1 215 . 1 1 46 46 PRO HA H 1 4.221 0.001 . 1 . . . . 46 PRO HA . 17247 1 216 . 1 1 46 46 PRO HD2 H 1 3.470 0.000 . 2 . . . . 46 PRO HD2 . 17247 1 217 . 1 1 46 46 PRO HD3 H 1 3.124 0.000 . 2 . . . . 46 PRO HD3 . 17247 1 218 . 1 1 47 47 TRP H H 1 7.630 0.002 . 1 . . . . 47 TRP H . 17247 1 219 . 1 1 47 47 TRP HA H 1 4.508 0.005 . 1 . . . . 47 TRP HA . 17247 1 220 . 1 1 47 47 TRP HB2 H 1 3.062 0.002 . 1 . . . . 47 TRP HB2 . 17247 1 221 . 1 1 47 47 TRP HB3 H 1 3.062 0.002 . 1 . . . . 47 TRP HB3 . 17247 1 222 . 1 1 47 47 TRP N N 15 119.972 0.026 . 1 . . . . 47 TRP N . 17247 1 223 . 1 1 48 48 ILE H H 1 7.544 0.002 . 1 . . . . 48 ILE H . 17247 1 224 . 1 1 48 48 ILE HA H 1 3.953 0.001 . 1 . . . . 48 ILE HA . 17247 1 225 . 1 1 48 48 ILE HB H 1 1.548 0.005 . 1 . . . . 48 ILE HB . 17247 1 226 . 1 1 48 48 ILE HD11 H 1 0.776 0.127 . 1 . . . . 48 ILE MD . 17247 1 227 . 1 1 48 48 ILE HD12 H 1 0.776 0.127 . 1 . . . . 48 ILE MD . 17247 1 228 . 1 1 48 48 ILE HD13 H 1 0.776 0.127 . 1 . . . . 48 ILE MD . 17247 1 229 . 1 1 48 48 ILE HG12 H 1 0.605 0.001 . 1 . . . . 48 ILE HG12 . 17247 1 230 . 1 1 48 48 ILE HG13 H 1 0.605 0.001 . 1 . . . . 48 ILE HG13 . 17247 1 231 . 1 1 48 48 ILE N N 15 121.765 0.025 . 1 . . . . 48 ILE N . 17247 1 232 . 1 1 49 49 TRP H H 1 7.887 0.008 . 1 . . . . 49 TRP H . 17247 1 233 . 1 1 49 49 TRP HA H 1 4.478 0.004 . 1 . . . . 49 TRP HA . 17247 1 234 . 1 1 49 49 TRP HB2 H 1 3.112 0.006 . 2 . . . . 49 TRP HB2 . 17247 1 235 . 1 1 49 49 TRP HB3 H 1 3.026 0.005 . 2 . . . . 49 TRP HB3 . 17247 1 236 . 1 1 49 49 TRP HE3 H 1 7.420 0.002 . 1 . . . . 49 TRP HE3 . 17247 1 237 . 1 1 49 49 TRP N N 15 124.602 0.017 . 1 . . . . 49 TRP N . 17247 1 238 . 1 1 50 50 VAL H H 1 7.657 0.004 . 1 . . . . 50 VAL H . 17247 1 239 . 1 1 50 50 VAL HA H 1 3.823 0.005 . 1 . . . . 50 VAL HA . 17247 1 240 . 1 1 50 50 VAL HB H 1 1.813 0.002 . 1 . . . . 50 VAL HB . 17247 1 241 . 1 1 50 50 VAL HG11 H 1 0.722 0.008 . 1 . . . . 50 VAL MG1 . 17247 1 242 . 1 1 50 50 VAL HG12 H 1 0.722 0.008 . 1 . . . . 50 VAL MG1 . 17247 1 243 . 1 1 50 50 VAL HG13 H 1 0.722 0.008 . 1 . . . . 50 VAL MG1 . 17247 1 244 . 1 1 50 50 VAL HG21 H 1 0.722 0.008 . 1 . . . . 50 VAL MG2 . 17247 1 245 . 1 1 50 50 VAL HG22 H 1 0.722 0.008 . 1 . . . . 50 VAL MG2 . 17247 1 246 . 1 1 50 50 VAL HG23 H 1 0.722 0.008 . 1 . . . . 50 VAL MG2 . 17247 1 247 . 1 1 50 50 VAL N N 15 122.559 0.036 . 1 . . . . 50 VAL N . 17247 1 stop_ save_