################################### # 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_Chemical_shifts_at_pH*_5.7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Chemical_shifts_at_pH*_5.7 _Assigned_chem_shift_list.Entry_ID 17063 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Sequential_assignment _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 '2D 1H-15N HSQC' . . . 17063 1 2 '3D 1H-15N TOCSY' . . . 17063 1 3 '3D 1H-15N NOESY' . . . 17063 1 4 '3D HNHA' . . . 17063 1 6 '2D 1H-1H TOCSY' . . . 17063 1 7 '2D 1H-1H NOESY' . . . 17063 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 TYR H H 1 8.187 0.007 . 1 . . . . -2 TYR H . 17063 1 2 . 1 1 2 2 TYR HA H 1 4.709 0.003 . 1 . . . . -2 TYR HA . 17063 1 3 . 1 1 2 2 TYR HB2 H 1 2.032 0.011 . 2 . . . . -2 TYR HB2 . 17063 1 4 . 1 1 2 2 TYR HB3 H 1 4.137 0.019 . 2 . . . . -2 TYR HB3 . 17063 1 5 . 1 1 2 2 TYR N N 15 121.889 0.024 . 1 . . . . -2 TYR N . 17063 1 6 . 1 1 3 3 GLN H H 1 8.836 0.015 . 1 . . . . -1 GLN H . 17063 1 7 . 1 1 3 3 GLN HA H 1 4.375 0.023 . 1 . . . . -1 GLN HA . 17063 1 8 . 1 1 3 3 GLN HB2 H 1 1.863 0.015 . 2 . . . . -1 GLN HB2 . 17063 1 9 . 1 1 3 3 GLN HB3 H 1 2.230 0.012 . 2 . . . . -1 GLN HB3 . 17063 1 10 . 1 1 3 3 GLN HE21 H 1 6.677 0.011 . 1 . . . . -1 GLN HE21 . 17063 1 11 . 1 1 3 3 GLN HE22 H 1 7.287 0.003 . 1 . . . . -1 GLN HE22 . 17063 1 12 . 1 1 3 3 GLN N N 15 122.311 0.045 . 1 . . . . -1 GLN N . 17063 1 13 . 1 1 3 3 GLN NE2 N 15 112.114 0.009 . 1 . . . . -1 GLN NE2 . 17063 1 14 . 1 1 4 4 CYS H H 1 7.951 0.010 . 1 . . . . 1 CYS H . 17063 1 15 . 1 1 4 4 CYS HA H 1 4.953 0.006 . 1 . . . . 1 CYS HA . 17063 1 16 . 1 1 4 4 CYS HB2 H 1 3.047 0.016 . 1 . . . . 1 CYS HB2 . 17063 1 17 . 1 1 4 4 CYS N N 15 116.271 0.021 . 1 . . . . 1 CYS N . 17063 1 18 . 1 1 5 5 LEU H H 1 9.294 0.004 . 1 . . . . 2 LEU H . 17063 1 19 . 1 1 5 5 LEU HA H 1 4.299 0.005 . 1 . . . . 2 LEU HA . 17063 1 20 . 1 1 5 5 LEU HB2 H 1 1.042 0.000 . 2 . . . . 2 LEU HB2 . 17063 1 21 . 1 1 5 5 LEU HB3 H 1 1.647 0.000 . 2 . . . . 2 LEU HB3 . 17063 1 22 . 1 1 5 5 LEU HD11 H 1 0.636 0.009 . 1 . . . . 2 LEU HD11 . 17063 1 23 . 1 1 5 5 LEU HD12 H 1 0.636 0.009 . 1 . . . . 2 LEU HD12 . 17063 1 24 . 1 1 5 5 LEU HD13 H 1 0.636 0.009 . 1 . . . . 2 LEU HD13 . 17063 1 25 . 1 1 5 5 LEU HG H 1 1.315 0.000 . 1 . . . . 2 LEU HG . 17063 1 26 . 1 1 5 5 LEU N N 15 121.768 0.030 . 1 . . . . 2 LEU N . 17063 1 27 . 1 1 6 6 LYS H H 1 9.097 0.005 . 1 . . . . 3 LYS H . 17063 1 28 . 1 1 6 6 LYS HA H 1 4.588 0.005 . 1 . . . . 3 LYS HA . 17063 1 29 . 1 1 6 6 LYS HB2 H 1 1.566 0.008 . 2 . . . . 3 LYS HB2 . 17063 1 30 . 1 1 6 6 LYS HB3 H 1 1.794 0.001 . 2 . . . . 3 LYS HB3 . 17063 1 31 . 1 1 6 6 LYS HG2 H 1 1.312 0.011 . 1 . . . . 3 LYS HG2 . 17063 1 32 . 1 1 6 6 LYS N N 15 130.807 0.012 . 1 . . . . 3 LYS N . 17063 1 33 . 1 1 7 7 GLY H H 1 9.087 0.003 . 1 . . . . 4 GLY H . 17063 1 34 . 1 1 7 7 GLY HA2 H 1 3.790 0.010 . 2 . . . . 4 GLY HA2 . 17063 1 35 . 1 1 7 7 GLY HA3 H 1 4.106 0.028 . 2 . . . . 4 GLY HA3 . 17063 1 36 . 1 1 7 7 GLY N N 15 116.180 0.043 . 1 . . . . 4 GLY N . 17063 1 37 . 1 1 8 8 THR H H 1 8.778 0.005 . 1 . . . . 5 THR H . 17063 1 38 . 1 1 8 8 THR HA H 1 4.266 0.001 . 1 . . . . 5 THR HA . 17063 1 39 . 1 1 8 8 THR HG21 H 1 1.290 0.014 . 1 . . . . 5 THR HG21 . 17063 1 40 . 1 1 8 8 THR HG22 H 1 1.290 0.014 . 1 . . . . 5 THR HG22 . 17063 1 41 . 1 1 8 8 THR HG23 H 1 1.290 0.014 . 1 . . . . 5 THR HG23 . 17063 1 42 . 1 1 8 8 THR N N 15 115.838 0.014 . 1 . . . . 5 THR N . 17063 1 43 . 1 1 9 9 GLY H H 1 8.674 0.002 . 1 . . . . 6 GLY H . 17063 1 44 . 1 1 9 9 GLY HA2 H 1 3.863 0.007 . 2 . . . . 6 GLY HA2 . 17063 1 45 . 1 1 9 9 GLY HA3 H 1 4.216 0.018 . 2 . . . . 6 GLY HA3 . 17063 1 46 . 1 1 9 9 GLY N N 15 107.604 0.048 . 1 . . . . 6 GLY N . 17063 1 47 . 1 1 10 10 GLU H H 1 8.669 0.005 . 1 . . . . 7 GLU H . 17063 1 48 . 1 1 10 10 GLU HA H 1 4.237 0.004 . 1 . . . . 7 GLU HA . 17063 1 49 . 1 1 10 10 GLU HB2 H 1 2.077 0.014 . 1 . . . . 7 GLU HB2 . 17063 1 50 . 1 1 10 10 GLU HG2 H 1 2.398 0.000 . 1 . . . . 7 GLU HG2 . 17063 1 51 . 1 1 10 10 GLU N N 15 123.004 0.027 . 1 . . . . 7 GLU N . 17063 1 52 . 1 1 11 11 ASN H H 1 8.259 0.012 . 1 . . . . 8 ASN H . 17063 1 53 . 1 1 11 11 ASN HA H 1 4.758 0.017 . 1 . . . . 8 ASN HA . 17063 1 54 . 1 1 11 11 ASN HB2 H 1 2.906 0.019 . 1 . . . . 8 ASN HB2 . 17063 1 55 . 1 1 11 11 ASN HD21 H 1 7.608 0.003 . 1 . . . . 8 ASN HD21 . 17063 1 56 . 1 1 11 11 ASN HD22 H 1 6.443 0.002 . 1 . . . . 8 ASN HD22 . 17063 1 57 . 1 1 11 11 ASN N N 15 113.404 0.027 . 1 . . . . 8 ASN N . 17063 1 58 . 1 1 11 11 ASN ND2 N 15 111.508 0.009 . 1 . . . . 8 ASN ND2 . 17063 1 59 . 1 1 12 12 TYR H H 1 7.539 0.006 . 1 . . . . 9 TYR H . 17063 1 60 . 1 1 12 12 TYR HA H 1 4.383 0.009 . 1 . . . . 9 TYR HA . 17063 1 61 . 1 1 12 12 TYR HB2 H 1 3.047 0.000 . 2 . . . . 9 TYR HB2 . 17063 1 62 . 1 1 12 12 TYR HB3 H 1 3.325 0.000 . 2 . . . . 9 TYR HB3 . 17063 1 63 . 1 1 12 12 TYR HD1 H 1 7.145 0.003 . 3 . . . . 9 TYR HD1 . 17063 1 64 . 1 1 12 12 TYR HD2 H 1 7.145 0.003 . 3 . . . . 9 TYR HD2 . 17063 1 65 . 1 1 12 12 TYR N N 15 120.064 0.041 . 1 . . . . 9 TYR N . 17063 1 66 . 1 1 13 13 ARG H H 1 8.527 0.005 . 1 . . . . 10 ARG H . 17063 1 67 . 1 1 13 13 ARG HA H 1 4.215 0.003 . 1 . . . . 10 ARG HA . 17063 1 68 . 1 1 13 13 ARG HB2 H 1 1.551 0.000 . 2 . . . . 10 ARG HB2 . 17063 1 69 . 1 1 13 13 ARG HB3 H 1 1.989 0.000 . 2 . . . . 10 ARG HB3 . 17063 1 70 . 1 1 13 13 ARG HE H 1 7.734 0.000 . 1 . . . . 10 ARG HE . 17063 1 71 . 1 1 13 13 ARG HG2 H 1 1.322 0.000 . 1 . . . . 10 ARG HG2 . 17063 1 72 . 1 1 13 13 ARG N N 15 128.911 0.016 . 1 . . . . 10 ARG N . 17063 1 73 . 1 1 13 13 ARG NE N 15 85.312 0.000 . 1 . . . . 10 ARG NE . 17063 1 74 . 1 1 14 14 GLY HA2 H 1 3.479 0.010 . 2 . . . . 11 GLY HA2 . 17063 1 75 . 1 1 14 14 GLY HA3 H 1 4.203 0.000 . 2 . . . . 11 GLY HA3 . 17063 1 76 . 1 1 15 15 ASN H H 1 7.913 0.008 . 1 . . . . 12 ASN H . 17063 1 77 . 1 1 15 15 ASN HA H 1 3.785 0.018 . 1 . . . . 12 ASN HA . 17063 1 78 . 1 1 15 15 ASN HB2 H 1 2.299 0.011 . 2 . . . . 12 ASN HB2 . 17063 1 79 . 1 1 15 15 ASN HB3 H 1 2.543 0.017 . 2 . . . . 12 ASN HB3 . 17063 1 80 . 1 1 15 15 ASN HD21 H 1 7.844 0.006 . 1 . . . . 12 ASN HD21 . 17063 1 81 . 1 1 15 15 ASN HD22 H 1 7.053 0.003 . 1 . . . . 12 ASN HD22 . 17063 1 82 . 1 1 15 15 ASN N N 15 114.433 0.015 . 1 . . . . 12 ASN N . 17063 1 83 . 1 1 15 15 ASN ND2 N 15 110.924 0.039 . 1 . . . . 12 ASN ND2 . 17063 1 84 . 1 1 16 16 VAL H H 1 7.452 0.002 . 1 . . . . 13 VAL H . 17063 1 85 . 1 1 16 16 VAL HA H 1 3.774 0.010 . 1 . . . . 13 VAL HA . 17063 1 86 . 1 1 16 16 VAL HB H 1 2.060 0.008 . 1 . . . . 13 VAL HB . 17063 1 87 . 1 1 16 16 VAL HG11 H 1 1.141 0.000 . 2 . . . . 13 VAL HG11 . 17063 1 88 . 1 1 16 16 VAL HG12 H 1 1.141 0.000 . 2 . . . . 13 VAL HG12 . 17063 1 89 . 1 1 16 16 VAL HG13 H 1 1.141 0.000 . 2 . . . . 13 VAL HG13 . 17063 1 90 . 1 1 16 16 VAL HG21 H 1 1.317 0.024 . 2 . . . . 13 VAL HG21 . 17063 1 91 . 1 1 16 16 VAL HG22 H 1 1.317 0.024 . 2 . . . . 13 VAL HG22 . 17063 1 92 . 1 1 16 16 VAL HG23 H 1 1.317 0.024 . 2 . . . . 13 VAL HG23 . 17063 1 93 . 1 1 16 16 VAL N N 15 121.272 0.031 . 1 . . . . 13 VAL N . 17063 1 94 . 1 1 17 17 ALA H H 1 8.670 0.003 . 1 . . . . 14 ALA H . 17063 1 95 . 1 1 17 17 ALA HA H 1 5.098 0.007 . 1 . . . . 14 ALA HA . 17063 1 96 . 1 1 17 17 ALA HB1 H 1 1.364 0.004 . 1 . . . . 14 ALA HB1 . 17063 1 97 . 1 1 17 17 ALA HB2 H 1 1.364 0.004 . 1 . . . . 14 ALA HB2 . 17063 1 98 . 1 1 17 17 ALA HB3 H 1 1.364 0.004 . 1 . . . . 14 ALA HB3 . 17063 1 99 . 1 1 17 17 ALA N N 15 131.983 0.006 . 1 . . . . 14 ALA N . 17063 1 100 . 1 1 18 18 VAL H H 1 7.365 0.003 . 1 . . . . 15 VAL H . 17063 1 101 . 1 1 18 18 VAL HA H 1 5.287 0.007 . 1 . . . . 15 VAL HA . 17063 1 102 . 1 1 18 18 VAL HB H 1 1.888 0.010 . 1 . . . . 15 VAL HB . 17063 1 103 . 1 1 18 18 VAL HG11 H 1 0.931 0.019 . 2 . . . . 15 VAL HG11 . 17063 1 104 . 1 1 18 18 VAL HG12 H 1 0.931 0.019 . 2 . . . . 15 VAL HG12 . 17063 1 105 . 1 1 18 18 VAL HG13 H 1 0.931 0.019 . 2 . . . . 15 VAL HG13 . 17063 1 106 . 1 1 18 18 VAL HG21 H 1 1.307 0.000 . 2 . . . . 15 VAL HG21 . 17063 1 107 . 1 1 18 18 VAL HG22 H 1 1.307 0.000 . 2 . . . . 15 VAL HG22 . 17063 1 108 . 1 1 18 18 VAL HG23 H 1 1.307 0.000 . 2 . . . . 15 VAL HG23 . 17063 1 109 . 1 1 18 18 VAL N N 15 116.860 0.034 . 1 . . . . 15 VAL N . 17063 1 110 . 1 1 19 19 THR H H 1 8.827 0.006 . 1 . . . . 16 THR H . 17063 1 111 . 1 1 19 19 THR HA H 1 4.701 0.009 . 1 . . . . 16 THR HA . 17063 1 112 . 1 1 19 19 THR HG21 H 1 1.210 0.021 . 1 . . . . 16 THR HG21 . 17063 1 113 . 1 1 19 19 THR HG22 H 1 1.210 0.021 . 1 . . . . 16 THR HG22 . 17063 1 114 . 1 1 19 19 THR HG23 H 1 1.210 0.021 . 1 . . . . 16 THR HG23 . 17063 1 115 . 1 1 19 19 THR N N 15 113.195 0.026 . 1 . . . . 16 THR N . 17063 1 116 . 1 1 20 20 VAL H H 1 8.895 0.004 . 1 . . . . 17 VAL H . 17063 1 117 . 1 1 20 20 VAL HA H 1 3.900 0.023 . 1 . . . . 17 VAL HA . 17063 1 118 . 1 1 20 20 VAL HB H 1 2.025 0.000 . 1 . . . . 17 VAL HB . 17063 1 119 . 1 1 20 20 VAL HG11 H 1 0.970 0.003 . 1 . . . . 17 VAL HG11 . 17063 1 120 . 1 1 20 20 VAL HG12 H 1 0.970 0.003 . 1 . . . . 17 VAL HG12 . 17063 1 121 . 1 1 20 20 VAL HG13 H 1 0.970 0.003 . 1 . . . . 17 VAL HG13 . 17063 1 122 . 1 1 20 20 VAL N N 15 116.341 0.048 . 1 . . . . 17 VAL N . 17063 1 123 . 1 1 21 21 SER H H 1 7.561 0.010 . 1 . . . . 18 SER H . 17063 1 124 . 1 1 21 21 SER HA H 1 4.611 0.015 . 1 . . . . 18 SER HA . 17063 1 125 . 1 1 21 21 SER HB2 H 1 3.813 0.011 . 2 . . . . 18 SER HB2 . 17063 1 126 . 1 1 21 21 SER HB3 H 1 4.074 0.015 . 2 . . . . 18 SER HB3 . 17063 1 127 . 1 1 21 21 SER N N 15 113.199 0.040 . 1 . . . . 18 SER N . 17063 1 128 . 1 1 22 22 GLY H H 1 8.052 0.004 . 1 . . . . 19 GLY H . 17063 1 129 . 1 1 22 22 GLY HA2 H 1 3.877 0.017 . 1 . . . . 19 GLY HA2 . 17063 1 130 . 1 1 22 22 GLY N N 15 108.244 0.020 . 1 . . . . 19 GLY N . 17063 1 131 . 1 1 23 23 HIS H H 1 7.337 0.000 . 1 . . . . 20 HIS H . 17063 1 132 . 1 1 23 23 HIS HA H 1 4.638 0.013 . 1 . . . . 20 HIS HA . 17063 1 133 . 1 1 23 23 HIS HB2 H 1 3.192 0.016 . 2 . . . . 20 HIS HB2 . 17063 1 134 . 1 1 23 23 HIS HB3 H 1 3.282 0.000 . 2 . . . . 20 HIS HB3 . 17063 1 135 . 1 1 23 23 HIS HD1 H 1 6.595 0.014 . 1 . . . . 20 HIS HD1 . 17063 1 136 . 1 1 23 23 HIS N N 15 116.752 0.000 . 1 . . . . 20 HIS N . 17063 1 137 . 1 1 23 23 HIS ND1 N 15 130.465 0.024 . 1 . . . . 20 HIS ND1 . 17063 1 138 . 1 1 24 24 THR H H 1 9.242 0.002 . 1 . . . . 21 THR H . 17063 1 139 . 1 1 24 24 THR HA H 1 4.361 0.010 . 1 . . . . 21 THR HA . 17063 1 140 . 1 1 24 24 THR HB H 1 4.169 0.009 . 1 . . . . 21 THR HB . 17063 1 141 . 1 1 24 24 THR HG21 H 1 1.392 0.011 . 1 . . . . 21 THR HG21 . 17063 1 142 . 1 1 24 24 THR HG22 H 1 1.392 0.011 . 1 . . . . 21 THR HG22 . 17063 1 143 . 1 1 24 24 THR HG23 H 1 1.392 0.011 . 1 . . . . 21 THR HG23 . 17063 1 144 . 1 1 24 24 THR N N 15 119.851 0.077 . 1 . . . . 21 THR N . 17063 1 145 . 1 1 25 25 CYS H H 1 7.904 0.002 . 1 . . . . 22 CYS H . 17063 1 146 . 1 1 25 25 CYS HA H 1 4.921 0.008 . 1 . . . . 22 CYS HA . 17063 1 147 . 1 1 25 25 CYS HB2 H 1 2.707 0.000 . 2 . . . . 22 CYS HB2 . 17063 1 148 . 1 1 25 25 CYS HB3 H 1 3.019 0.000 . 2 . . . . 22 CYS HB3 . 17063 1 149 . 1 1 25 25 CYS N N 15 123.770 0.008 . 1 . . . . 22 CYS N . 17063 1 150 . 1 1 26 26 GLN H H 1 9.501 0.004 . 1 . . . . 23 GLN H . 17063 1 151 . 1 1 26 26 GLN HA H 1 4.041 0.011 . 1 . . . . 23 GLN HA . 17063 1 152 . 1 1 26 26 GLN HB2 H 1 1.097 0.008 . 2 . . . . 23 GLN HB2 . 17063 1 153 . 1 1 26 26 GLN HB3 H 1 1.766 0.000 . 2 . . . . 23 GLN HB3 . 17063 1 154 . 1 1 26 26 GLN HE21 H 1 7.491 0.000 . 1 . . . . 23 GLN HE21 . 17063 1 155 . 1 1 26 26 GLN HG2 H 1 2.532 0.004 . 1 . . . . 23 GLN HG2 . 17063 1 156 . 1 1 26 26 GLN N N 15 127.193 0.034 . 1 . . . . 23 GLN N . 17063 1 157 . 1 1 27 27 HIS H H 1 9.152 0.009 . 1 . . . . 24 HIS H . 17063 1 158 . 1 1 27 27 HIS HA H 1 3.982 0.009 . 1 . . . . 24 HIS HA . 17063 1 159 . 1 1 27 27 HIS HB2 H 1 3.018 0.010 . 1 . . . . 24 HIS HB2 . 17063 1 160 . 1 1 27 27 HIS HD2 H 1 7.181 0.000 . 1 . . . . 24 HIS HD2 . 17063 1 161 . 1 1 27 27 HIS N N 15 127.298 0.017 . 1 . . . . 24 HIS N . 17063 1 162 . 1 1 28 28 TRP H H 1 7.753 0.008 . 1 . . . . 25 TRP H . 17063 1 163 . 1 1 28 28 TRP HB2 H 1 3.118 0.000 . 1 . . . . 25 TRP HB2 . 17063 1 164 . 1 1 28 28 TRP HD1 H 1 6.988 0.004 . 1 . . . . 25 TRP HD1 . 17063 1 165 . 1 1 28 28 TRP HE1 H 1 11.521 0.003 . 1 . . . . 25 TRP HE1 . 17063 1 166 . 1 1 28 28 TRP HZ2 H 1 7.586 0.000 . 1 . . . . 25 TRP HZ2 . 17063 1 167 . 1 1 28 28 TRP N N 15 124.928 0.019 . 1 . . . . 25 TRP N . 17063 1 168 . 1 1 28 28 TRP NE1 N 15 132.106 0.016 . 1 . . . . 25 TRP NE1 . 17063 1 169 . 1 1 29 29 SER H H 1 8.655 0.005 . 1 . . . . 26 SER H . 17063 1 170 . 1 1 29 29 SER HA H 1 4.441 0.016 . 1 . . . . 26 SER HA . 17063 1 171 . 1 1 29 29 SER HB2 H 1 3.994 0.000 . 2 . . . . 26 SER HB2 . 17063 1 172 . 1 1 29 29 SER HB3 H 1 4.243 0.027 . 2 . . . . 26 SER HB3 . 17063 1 173 . 1 1 29 29 SER N N 15 107.828 0.074 . 1 . . . . 26 SER N . 17063 1 174 . 1 1 30 30 ALA H H 1 7.975 0.011 . 1 . . . . 27 ALA H . 17063 1 175 . 1 1 30 30 ALA HA H 1 4.710 0.010 . 1 . . . . 27 ALA HA . 17063 1 176 . 1 1 30 30 ALA HB1 H 1 1.678 0.011 . 1 . . . . 27 ALA HB1 . 17063 1 177 . 1 1 30 30 ALA HB2 H 1 1.678 0.011 . 1 . . . . 27 ALA HB2 . 17063 1 178 . 1 1 30 30 ALA HB3 H 1 1.678 0.011 . 1 . . . . 27 ALA HB3 . 17063 1 179 . 1 1 30 30 ALA N N 15 125.106 0.029 . 1 . . . . 27 ALA N . 17063 1 180 . 1 1 31 31 GLN H H 1 8.517 0.007 . 1 . . . . 28 GLN H . 17063 1 181 . 1 1 31 31 GLN HA H 1 4.477 0.013 . 1 . . . . 28 GLN HA . 17063 1 182 . 1 1 31 31 GLN HB2 H 1 1.129 0.000 . 2 . . . . 28 GLN HB2 . 17063 1 183 . 1 1 31 31 GLN HB3 H 1 1.419 0.009 . 2 . . . . 28 GLN HB3 . 17063 1 184 . 1 1 31 31 GLN HE21 H 1 5.880 0.005 . 1 . . . . 28 GLN HE21 . 17063 1 185 . 1 1 31 31 GLN HE22 H 1 7.433 0.012 . 1 . . . . 28 GLN HE22 . 17063 1 186 . 1 1 31 31 GLN N N 15 117.914 0.015 . 1 . . . . 28 GLN N . 17063 1 187 . 1 1 31 31 GLN NE2 N 15 112.798 0.013 . 1 . . . . 28 GLN NE2 . 17063 1 188 . 1 1 32 32 THR H H 1 6.810 0.007 . 1 . . . . 29 THR H . 17063 1 189 . 1 1 32 32 THR HA H 1 4.342 0.008 . 1 . . . . 29 THR HA . 17063 1 190 . 1 1 32 32 THR HG21 H 1 1.054 0.009 . 1 . . . . 29 THR HG21 . 17063 1 191 . 1 1 32 32 THR HG22 H 1 1.054 0.009 . 1 . . . . 29 THR HG22 . 17063 1 192 . 1 1 32 32 THR HG23 H 1 1.054 0.009 . 1 . . . . 29 THR HG23 . 17063 1 193 . 1 1 32 32 THR N N 15 111.811 0.051 . 1 . . . . 29 THR N . 17063 1 194 . 1 1 33 33 PRO HD2 H 1 3.926 0.000 . 1 . . . . 30 PRO HD2 . 17063 1 195 . 1 1 34 34 HIS H H 1 8.218 0.004 . 1 . . . . 31 HIS H . 17063 1 196 . 1 1 34 34 HIS HA H 1 4.991 0.010 . 1 . . . . 31 HIS HA . 17063 1 197 . 1 1 34 34 HIS HB2 H 1 2.900 0.022 . 1 . . . . 31 HIS HB2 . 17063 1 198 . 1 1 34 34 HIS N N 15 120.911 0.048 . 1 . . . . 31 HIS N . 17063 1 199 . 1 1 35 35 THR H H 1 8.667 0.002 . 1 . . . . 32 THR H . 17063 1 200 . 1 1 35 35 THR HA H 1 4.742 0.018 . 1 . . . . 32 THR HA . 17063 1 201 . 1 1 35 35 THR HB H 1 4.277 0.000 . 1 . . . . 32 THR HB . 17063 1 202 . 1 1 35 35 THR HG21 H 1 1.387 0.001 . 1 . . . . 32 THR HG21 . 17063 1 203 . 1 1 35 35 THR HG22 H 1 1.387 0.001 . 1 . . . . 32 THR HG22 . 17063 1 204 . 1 1 35 35 THR HG23 H 1 1.387 0.001 . 1 . . . . 32 THR HG23 . 17063 1 205 . 1 1 35 35 THR N N 15 117.710 0.025 . 1 . . . . 32 THR N . 17063 1 206 . 1 1 36 36 HIS H H 1 9.589 0.005 . 1 . . . . 33 HIS H . 17063 1 207 . 1 1 36 36 HIS HA H 1 4.812 0.003 . 1 . . . . 33 HIS HA . 17063 1 208 . 1 1 36 36 HIS HB2 H 1 2.751 0.000 . 2 . . . . 33 HIS HB2 . 17063 1 209 . 1 1 36 36 HIS HB3 H 1 3.220 0.000 . 2 . . . . 33 HIS HB3 . 17063 1 210 . 1 1 36 36 HIS HD2 H 1 6.877 0.000 . 1 . . . . 33 HIS HD2 . 17063 1 211 . 1 1 36 36 HIS N N 15 122.301 0.034 . 1 . . . . 33 HIS N . 17063 1 212 . 1 1 37 37 ASN H H 1 8.987 0.008 . 1 . . . . 34 ASN H . 17063 1 213 . 1 1 37 37 ASN HA H 1 4.975 0.000 . 1 . . . . 34 ASN HA . 17063 1 214 . 1 1 37 37 ASN HB2 H 1 2.774 0.000 . 1 . . . . 34 ASN HB2 . 17063 1 215 . 1 1 37 37 ASN N N 15 117.456 0.023 . 1 . . . . 34 ASN N . 17063 1 216 . 1 1 38 38 ARG H H 1 8.460 0.005 . 1 . . . . 35 ARG H . 17063 1 217 . 1 1 38 38 ARG HA H 1 4.155 0.005 . 1 . . . . 35 ARG HA . 17063 1 218 . 1 1 38 38 ARG HB2 H 1 1.871 0.011 . 2 . . . . 35 ARG HB2 . 17063 1 219 . 1 1 38 38 ARG HB3 H 1 2.218 0.015 . 2 . . . . 35 ARG HB3 . 17063 1 220 . 1 1 38 38 ARG HE H 1 7.439 0.000 . 1 . . . . 35 ARG HE . 17063 1 221 . 1 1 38 38 ARG N N 15 120.003 0.020 . 1 . . . . 35 ARG N . 17063 1 222 . 1 1 38 38 ARG NE N 15 85.016 0.000 . 1 . . . . 35 ARG NE . 17063 1 223 . 1 1 39 39 THR H H 1 7.355 0.003 . 1 . . . . 36 THR H . 17063 1 224 . 1 1 39 39 THR HA H 1 4.986 0.011 . 1 . . . . 36 THR HA . 17063 1 225 . 1 1 39 39 THR HG21 H 1 1.081 0.000 . 1 . . . . 36 THR HG21 . 17063 1 226 . 1 1 39 39 THR HG22 H 1 1.081 0.000 . 1 . . . . 36 THR HG22 . 17063 1 227 . 1 1 39 39 THR HG23 H 1 1.081 0.000 . 1 . . . . 36 THR HG23 . 17063 1 228 . 1 1 39 39 THR N N 15 105.291 0.015 . 1 . . . . 36 THR N . 17063 1 229 . 1 1 40 40 PRO HD2 H 1 3.065 0.000 . 1 . . . . 37 PRO HD2 . 17063 1 230 . 1 1 40 40 PRO HG2 H 1 3.278 0.000 . 1 . . . . 37 PRO HG2 . 17063 1 231 . 1 1 41 41 GLU H H 1 8.341 0.003 . 1 . . . . 38 GLU H . 17063 1 232 . 1 1 41 41 GLU HA H 1 3.958 0.009 . 1 . . . . 38 GLU HA . 17063 1 233 . 1 1 41 41 GLU HB2 H 1 1.932 0.002 . 1 . . . . 38 GLU HB2 . 17063 1 234 . 1 1 41 41 GLU HG2 H 1 2.207 0.000 . 2 . . . . 38 GLU HG2 . 17063 1 235 . 1 1 41 41 GLU HG3 H 1 2.439 0.000 . 2 . . . . 38 GLU HG3 . 17063 1 236 . 1 1 41 41 GLU N N 15 113.293 0.018 . 1 . . . . 38 GLU N . 17063 1 237 . 1 1 42 42 ASN H H 1 7.792 0.003 . 1 . . . . 39 ASN H . 17063 1 238 . 1 1 42 42 ASN HA H 1 4.818 0.007 . 1 . . . . 39 ASN HA . 17063 1 239 . 1 1 42 42 ASN HB2 H 1 2.697 0.003 . 2 . . . . 39 ASN HB2 . 17063 1 240 . 1 1 42 42 ASN HB3 H 1 2.803 0.000 . 2 . . . . 39 ASN HB3 . 17063 1 241 . 1 1 42 42 ASN HD21 H 1 6.972 0.005 . 1 . . . . 39 ASN HD21 . 17063 1 242 . 1 1 42 42 ASN HD22 H 1 7.627 0.004 . 1 . . . . 39 ASN HD22 . 17063 1 243 . 1 1 42 42 ASN N N 15 117.447 0.020 . 1 . . . . 39 ASN N . 17063 1 244 . 1 1 42 42 ASN ND2 N 15 110.869 0.052 . 1 . . . . 39 ASN ND2 . 17063 1 245 . 1 1 43 43 PHE H H 1 7.557 0.006 . 1 . . . . 40 PHE H . 17063 1 246 . 1 1 43 43 PHE HA H 1 4.576 0.005 . 1 . . . . 40 PHE HA . 17063 1 247 . 1 1 43 43 PHE HB2 H 1 2.538 0.000 . 2 . . . . 40 PHE HB2 . 17063 1 248 . 1 1 43 43 PHE HB3 H 1 2.948 0.009 . 2 . . . . 40 PHE HB3 . 17063 1 249 . 1 1 43 43 PHE HZ H 1 7.314 0.000 . 1 . . . . 40 PHE HZ . 17063 1 250 . 1 1 43 43 PHE N N 15 116.868 0.057 . 1 . . . . 40 PHE N . 17063 1 251 . 1 1 44 44 PRO HG2 H 1 1.986 0.000 . 1 . . . . 41 PRO HG2 . 17063 1 252 . 1 1 45 45 SER H H 1 8.314 0.011 . 1 . . . . 42 SER H . 17063 1 253 . 1 1 45 45 SER HA H 1 4.610 0.009 . 1 . . . . 42 SER HA . 17063 1 254 . 1 1 45 45 SER HB2 H 1 3.890 0.015 . 2 . . . . 42 SER HB2 . 17063 1 255 . 1 1 45 45 SER HB3 H 1 4.134 0.003 . 2 . . . . 42 SER HB3 . 17063 1 256 . 1 1 45 45 SER N N 15 111.866 0.008 . 1 . . . . 42 SER N . 17063 1 257 . 1 1 46 46 LYS H H 1 7.331 0.005 . 1 . . . . 43 LYS H . 17063 1 258 . 1 1 46 46 LYS HA H 1 4.418 0.008 . 1 . . . . 43 LYS HA . 17063 1 259 . 1 1 46 46 LYS HB2 H 1 1.665 0.002 . 1 . . . . 43 LYS HB2 . 17063 1 260 . 1 1 46 46 LYS N N 15 117.397 0.047 . 1 . . . . 43 LYS N . 17063 1 261 . 1 1 47 47 ASN H H 1 8.023 0.006 . 1 . . . . 44 ASN H . 17063 1 262 . 1 1 47 47 ASN HA H 1 4.142 0.021 . 1 . . . . 44 ASN HA . 17063 1 263 . 1 1 47 47 ASN HB2 H 1 2.682 0.012 . 2 . . . . 44 ASN HB2 . 17063 1 264 . 1 1 47 47 ASN HB3 H 1 2.969 0.014 . 2 . . . . 44 ASN HB3 . 17063 1 265 . 1 1 47 47 ASN HD21 H 1 6.835 0.005 . 1 . . . . 44 ASN HD21 . 17063 1 266 . 1 1 47 47 ASN HD22 H 1 7.861 0.002 . 1 . . . . 44 ASN HD22 . 17063 1 267 . 1 1 47 47 ASN N N 15 114.870 0.019 . 1 . . . . 44 ASN N . 17063 1 268 . 1 1 47 47 ASN ND2 N 15 112.246 0.028 . 1 . . . . 44 ASN ND2 . 17063 1 269 . 1 1 48 48 LEU H H 1 9.096 0.009 . 1 . . . . 45 LEU H . 17063 1 270 . 1 1 48 48 LEU HA H 1 3.470 0.011 . 1 . . . . 45 LEU HA . 17063 1 271 . 1 1 48 48 LEU HB2 H 1 0.475 0.000 . 2 . . . . 45 LEU HB2 . 17063 1 272 . 1 1 48 48 LEU HB3 H 1 1.411 0.005 . 2 . . . . 45 LEU HB3 . 17063 1 273 . 1 1 48 48 LEU HD11 H 1 0.902 0.008 . 1 . . . . 45 LEU HD11 . 17063 1 274 . 1 1 48 48 LEU HD12 H 1 0.902 0.008 . 1 . . . . 45 LEU HD12 . 17063 1 275 . 1 1 48 48 LEU HD13 H 1 0.902 0.008 . 1 . . . . 45 LEU HD13 . 17063 1 276 . 1 1 48 48 LEU N N 15 123.073 0.021 . 1 . . . . 45 LEU N . 17063 1 277 . 1 1 49 49 ASP H H 1 7.523 0.003 . 1 . . . . 46 ASP H . 17063 1 278 . 1 1 49 49 ASP HA H 1 4.573 0.004 . 1 . . . . 46 ASP HA . 17063 1 279 . 1 1 49 49 ASP HB2 H 1 2.423 0.026 . 2 . . . . 46 ASP HB2 . 17063 1 280 . 1 1 49 49 ASP HB3 H 1 2.681 0.007 . 2 . . . . 46 ASP HB3 . 17063 1 281 . 1 1 49 49 ASP N N 15 122.934 0.025 . 1 . . . . 46 ASP N . 17063 1 282 . 1 1 50 50 GLU H H 1 8.803 0.003 . 1 . . . . 47 GLU H . 17063 1 283 . 1 1 50 50 GLU HA H 1 3.716 0.011 . 1 . . . . 47 GLU HA . 17063 1 284 . 1 1 50 50 GLU HB2 H 1 0.613 0.000 . 2 . . . . 47 GLU HB2 . 17063 1 285 . 1 1 50 50 GLU HB3 H 1 1.235 0.000 . 2 . . . . 47 GLU HB3 . 17063 1 286 . 1 1 50 50 GLU HG2 H 1 2.177 0.024 . 2 . . . . 47 GLU HG2 . 17063 1 287 . 1 1 50 50 GLU HG3 H 1 2.199 0.014 . 2 . . . . 47 GLU HG3 . 17063 1 288 . 1 1 50 50 GLU N N 15 115.395 0.016 . 1 . . . . 47 GLU N . 17063 1 289 . 1 1 51 51 ASN H H 1 7.399 0.010 . 1 . . . . 48 ASN H . 17063 1 290 . 1 1 51 51 ASN HA H 1 4.238 0.002 . 1 . . . . 48 ASN HA . 17063 1 291 . 1 1 51 51 ASN HD21 H 1 7.502 0.006 . 1 . . . . 48 ASN HD21 . 17063 1 292 . 1 1 51 51 ASN HD22 H 1 6.930 0.015 . 1 . . . . 48 ASN HD22 . 17063 1 293 . 1 1 51 51 ASN N N 15 122.594 0.015 . 1 . . . . 48 ASN N . 17063 1 294 . 1 1 51 51 ASN ND2 N 15 108.375 0.013 . 1 . . . . 48 ASN ND2 . 17063 1 295 . 1 1 52 52 TYR H H 1 7.548 0.006 . 1 . . . . 49 TYR H . 17063 1 296 . 1 1 52 52 TYR HA H 1 4.852 0.007 . 1 . . . . 49 TYR HA . 17063 1 297 . 1 1 52 52 TYR HB2 H 1 2.782 0.000 . 2 . . . . 49 TYR HB2 . 17063 1 298 . 1 1 52 52 TYR HB3 H 1 3.424 0.021 . 2 . . . . 49 TYR HB3 . 17063 1 299 . 1 1 52 52 TYR HD1 H 1 6.894 0.000 . 3 . . . . 49 TYR HD1 . 17063 1 300 . 1 1 52 52 TYR HD2 H 1 6.894 0.000 . 3 . . . . 49 TYR HD2 . 17063 1 301 . 1 1 52 52 TYR N N 15 114.499 0.041 . 1 . . . . 49 TYR N . 17063 1 302 . 1 1 53 53 CYS H H 1 9.315 0.004 . 1 . . . . 50 CYS H . 17063 1 303 . 1 1 53 53 CYS HA H 1 4.511 0.006 . 1 . . . . 50 CYS HA . 17063 1 304 . 1 1 53 53 CYS HB2 H 1 2.417 0.001 . 1 . . . . 50 CYS HB2 . 17063 1 305 . 1 1 53 53 CYS N N 15 118.751 0.038 . 1 . . . . 50 CYS N . 17063 1 306 . 1 1 54 54 ARG H H 1 9.068 0.007 . 1 . . . . 51 ARG H . 17063 1 307 . 1 1 54 54 ARG HA H 1 4.972 0.025 . 1 . . . . 51 ARG HA . 17063 1 308 . 1 1 54 54 ARG HB2 H 1 1.470 0.015 . 1 . . . . 51 ARG HB2 . 17063 1 309 . 1 1 54 54 ARG HE H 1 7.877 0.000 . 1 . . . . 51 ARG HE . 17063 1 310 . 1 1 54 54 ARG N N 15 123.103 0.037 . 1 . . . . 51 ARG N . 17063 1 311 . 1 1 54 54 ARG NE N 15 85.456 0.000 . 1 . . . . 51 ARG NE . 17063 1 312 . 1 1 55 55 ASN H H 1 8.637 0.007 . 1 . . . . 52 ASN H . 17063 1 313 . 1 1 55 55 ASN HA H 1 5.384 0.002 . 1 . . . . 52 ASN HA . 17063 1 314 . 1 1 55 55 ASN HB2 H 1 2.002 0.008 . 2 . . . . 52 ASN HB2 . 17063 1 315 . 1 1 55 55 ASN HB3 H 1 2.797 0.010 . 2 . . . . 52 ASN HB3 . 17063 1 316 . 1 1 55 55 ASN N N 15 113.303 0.018 . 1 . . . . 52 ASN N . 17063 1 317 . 1 1 57 57 ASP H H 1 8.761 0.004 . 1 . . . . 54 ASP H . 17063 1 318 . 1 1 57 57 ASP HA H 1 4.621 0.000 . 1 . . . . 54 ASP HA . 17063 1 319 . 1 1 57 57 ASP N N 15 117.122 0.056 . 1 . . . . 54 ASP N . 17063 1 320 . 1 1 58 58 GLY H H 1 8.102 0.009 . 1 . . . . 55 GLY H . 17063 1 321 . 1 1 58 58 GLY HA2 H 1 3.498 0.008 . 2 . . . . 55 GLY HA2 . 17063 1 322 . 1 1 58 58 GLY HA3 H 1 4.125 0.013 . 2 . . . . 55 GLY HA3 . 17063 1 323 . 1 1 58 58 GLY N N 15 109.049 0.010 . 1 . . . . 55 GLY N . 17063 1 324 . 1 1 59 59 ASP H H 1 8.792 0.009 . 1 . . . . 56 ASP H . 17063 1 325 . 1 1 59 59 ASP HA H 1 4.707 0.005 . 1 . . . . 56 ASP HA . 17063 1 326 . 1 1 59 59 ASP HB2 H 1 2.326 0.000 . 2 . . . . 56 ASP HB2 . 17063 1 327 . 1 1 59 59 ASP HB3 H 1 2.660 0.007 . 2 . . . . 56 ASP HB3 . 17063 1 328 . 1 1 59 59 ASP N N 15 124.889 0.036 . 1 . . . . 56 ASP N . 17063 1 329 . 1 1 60 60 ARG H H 1 8.028 0.010 . 1 . . . . 57 ARG H . 17063 1 330 . 1 1 60 60 ARG HA H 1 4.522 0.016 . 1 . . . . 57 ARG HA . 17063 1 331 . 1 1 60 60 ARG HB2 H 1 2.670 0.000 . 1 . . . . 57 ARG HB2 . 17063 1 332 . 1 1 60 60 ARG HD3 H 1 3.063 0.011 . 1 . . . . 57 ARG HD3 . 17063 1 333 . 1 1 60 60 ARG HE H 1 7.009 0.002 . 1 . . . . 57 ARG HE . 17063 1 334 . 1 1 60 60 ARG HG2 H 1 1.706 0.019 . 1 . . . . 57 ARG HG2 . 17063 1 335 . 1 1 60 60 ARG HG3 H 1 1.718 0.000 . 1 . . . . 57 ARG HG3 . 17063 1 336 . 1 1 60 60 ARG HH21 H 1 6.914 0.002 . 1 . . . . 57 ARG HH21 . 17063 1 337 . 1 1 60 60 ARG N N 15 117.096 0.033 . 1 . . . . 57 ARG N . 17063 1 338 . 1 1 60 60 ARG NE N 15 83.829 0.009 . 1 . . . . 57 ARG NE . 17063 1 339 . 1 1 61 61 ALA H H 1 7.709 0.006 . 1 . . . . 58 ALA H . 17063 1 340 . 1 1 61 61 ALA HA H 1 4.774 0.008 . 1 . . . . 58 ALA HA . 17063 1 341 . 1 1 61 61 ALA HB1 H 1 1.242 0.011 . 1 . . . . 58 ALA HB1 . 17063 1 342 . 1 1 61 61 ALA HB2 H 1 1.242 0.011 . 1 . . . . 58 ALA HB2 . 17063 1 343 . 1 1 61 61 ALA HB3 H 1 1.242 0.011 . 1 . . . . 58 ALA HB3 . 17063 1 344 . 1 1 61 61 ALA N N 15 118.869 0.012 . 1 . . . . 58 ALA N . 17063 1 345 . 1 1 62 62 PRO HA H 1 4.311 0.008 . 1 . . . . 59 PRO HA . 17063 1 346 . 1 1 62 62 PRO HB2 H 1 1.839 0.000 . 1 . . . . 59 PRO HB2 . 17063 1 347 . 1 1 63 63 TRP H H 1 9.023 0.005 . 1 . . . . 60 TRP H . 17063 1 348 . 1 1 63 63 TRP HA H 1 5.554 0.012 . 1 . . . . 60 TRP HA . 17063 1 349 . 1 1 63 63 TRP HB3 H 1 3.481 0.000 . 1 . . . . 60 TRP HB3 . 17063 1 350 . 1 1 63 63 TRP HD1 H 1 7.815 0.000 . 1 . . . . 60 TRP HD1 . 17063 1 351 . 1 1 63 63 TRP HE1 H 1 10.641 0.001 . 1 . . . . 60 TRP HE1 . 17063 1 352 . 1 1 63 63 TRP HE3 H 1 7.052 0.000 . 1 . . . . 60 TRP HE3 . 17063 1 353 . 1 1 63 63 TRP N N 15 121.494 0.018 . 1 . . . . 60 TRP N . 17063 1 354 . 1 1 63 63 TRP NE1 N 15 130.176 0.004 . 1 . . . . 60 TRP NE1 . 17063 1 355 . 1 1 64 64 CYS H H 1 8.599 0.003 . 1 . . . . 61 CYS H . 17063 1 356 . 1 1 64 64 CYS HA H 1 4.424 0.016 . 1 . . . . 61 CYS HA . 17063 1 357 . 1 1 64 64 CYS N N 15 108.754 0.016 . 1 . . . . 61 CYS N . 17063 1 358 . 1 1 65 65 HIS H H 1 7.537 0.004 . 1 . . . . 62 HIS H . 17063 1 359 . 1 1 65 65 HIS HA H 1 5.640 0.028 . 1 . . . . 62 HIS HA . 17063 1 360 . 1 1 65 65 HIS HB2 H 1 2.363 0.000 . 2 . . . . 62 HIS HB2 . 17063 1 361 . 1 1 65 65 HIS HB3 H 1 3.102 0.009 . 2 . . . . 62 HIS HB3 . 17063 1 362 . 1 1 65 65 HIS N N 15 119.053 0.058 . 1 . . . . 62 HIS N . 17063 1 363 . 1 1 66 66 THR H H 1 8.106 0.004 . 1 . . . . 63 THR H . 17063 1 364 . 1 1 66 66 THR HA H 1 5.607 0.002 . 1 . . . . 63 THR HA . 17063 1 365 . 1 1 66 66 THR HB H 1 4.347 0.015 . 1 . . . . 63 THR HB . 17063 1 366 . 1 1 66 66 THR HG21 H 1 1.163 0.017 . 1 . . . . 63 THR HG21 . 17063 1 367 . 1 1 66 66 THR HG22 H 1 1.163 0.017 . 1 . . . . 63 THR HG22 . 17063 1 368 . 1 1 66 66 THR HG23 H 1 1.163 0.017 . 1 . . . . 63 THR HG23 . 17063 1 369 . 1 1 66 66 THR N N 15 112.204 0.030 . 1 . . . . 63 THR N . 17063 1 370 . 1 1 67 67 THR H H 1 8.360 0.003 . 1 . . . . 64 THR H . 17063 1 371 . 1 1 67 67 THR HA H 1 4.019 0.015 . 1 . . . . 64 THR HA . 17063 1 372 . 1 1 67 67 THR HG21 H 1 1.119 0.000 . 1 . . . . 64 THR HG21 . 17063 1 373 . 1 1 67 67 THR HG22 H 1 1.119 0.000 . 1 . . . . 64 THR HG22 . 17063 1 374 . 1 1 67 67 THR HG23 H 1 1.119 0.000 . 1 . . . . 64 THR HG23 . 17063 1 375 . 1 1 67 67 THR N N 15 104.568 0.027 . 1 . . . . 64 THR N . 17063 1 376 . 1 1 68 68 ASN H H 1 9.107 0.010 . 1 . . . . 65 ASN H . 17063 1 377 . 1 1 68 68 ASN HB2 H 1 2.011 0.016 . 2 . . . . 65 ASN HB2 . 17063 1 378 . 1 1 68 68 ASN HB3 H 1 2.323 0.015 . 2 . . . . 65 ASN HB3 . 17063 1 379 . 1 1 68 68 ASN N N 15 123.985 0.021 . 1 . . . . 65 ASN N . 17063 1 380 . 1 1 69 69 SER H H 1 8.713 0.007 . 1 . . . . 66 SER H . 17063 1 381 . 1 1 69 69 SER HA H 1 4.743 0.012 . 1 . . . . 66 SER HA . 17063 1 382 . 1 1 69 69 SER HB2 H 1 3.979 0.004 . 1 . . . . 66 SER HB2 . 17063 1 383 . 1 1 69 69 SER N N 15 117.675 0.010 . 1 . . . . 66 SER N . 17063 1 384 . 1 1 70 70 GLN H H 1 8.882 0.010 . 1 . . . . 67 GLN H . 17063 1 385 . 1 1 70 70 GLN HA H 1 4.350 0.012 . 1 . . . . 67 GLN HA . 17063 1 386 . 1 1 70 70 GLN HB2 H 1 1.976 0.008 . 2 . . . . 67 GLN HB2 . 17063 1 387 . 1 1 70 70 GLN HB3 H 1 2.271 0.015 . 2 . . . . 67 GLN HB3 . 17063 1 388 . 1 1 70 70 GLN HE21 H 1 6.661 0.003 . 1 . . . . 67 GLN HE21 . 17063 1 389 . 1 1 70 70 GLN HE22 H 1 7.116 0.003 . 1 . . . . 67 GLN HE22 . 17063 1 390 . 1 1 70 70 GLN N N 15 118.159 0.015 . 1 . . . . 67 GLN N . 17063 1 391 . 1 1 70 70 GLN NE2 N 15 109.709 0.016 . 1 . . . . 67 GLN NE2 . 17063 1 392 . 1 1 71 71 VAL H H 1 7.578 0.007 . 1 . . . . 68 VAL H . 17063 1 393 . 1 1 71 71 VAL HA H 1 4.034 0.011 . 1 . . . . 68 VAL HA . 17063 1 394 . 1 1 71 71 VAL HG11 H 1 0.459 0.016 . 2 . . . . 68 VAL HG11 . 17063 1 395 . 1 1 71 71 VAL HG12 H 1 0.459 0.016 . 2 . . . . 68 VAL HG12 . 17063 1 396 . 1 1 71 71 VAL HG13 H 1 0.459 0.016 . 2 . . . . 68 VAL HG13 . 17063 1 397 . 1 1 71 71 VAL HG21 H 1 1.540 0.007 . 2 . . . . 68 VAL HG21 . 17063 1 398 . 1 1 71 71 VAL HG22 H 1 1.540 0.007 . 2 . . . . 68 VAL HG22 . 17063 1 399 . 1 1 71 71 VAL HG23 H 1 1.540 0.007 . 2 . . . . 68 VAL HG23 . 17063 1 400 . 1 1 71 71 VAL N N 15 120.523 0.013 . 1 . . . . 68 VAL N . 17063 1 401 . 1 1 72 72 ARG H H 1 8.594 0.001 . 1 . . . . 69 ARG H . 17063 1 402 . 1 1 72 72 ARG HD3 H 1 3.093 0.004 . 1 . . . . 69 ARG HD3 . 17063 1 403 . 1 1 72 72 ARG HE H 1 7.147 0.017 . 1 . . . . 69 ARG HE . 17063 1 404 . 1 1 72 72 ARG N N 15 128.233 0.019 . 1 . . . . 69 ARG N . 17063 1 405 . 1 1 72 72 ARG NE N 15 84.440 0.000 . 1 . . . . 69 ARG NE . 17063 1 406 . 1 1 73 73 TRP H H 1 7.337 0.017 . 1 . . . . 70 TRP H . 17063 1 407 . 1 1 73 73 TRP HA H 1 5.288 0.007 . 1 . . . . 70 TRP HA . 17063 1 408 . 1 1 73 73 TRP HB2 H 1 2.827 0.000 . 1 . . . . 70 TRP HB2 . 17063 1 409 . 1 1 73 73 TRP HB3 H 1 3.132 0.000 . 1 . . . . 70 TRP HB3 . 17063 1 410 . 1 1 73 73 TRP HD1 H 1 6.647 0.005 . 1 . . . . 70 TRP HD1 . 17063 1 411 . 1 1 73 73 TRP HE1 H 1 9.667 0.006 . 1 . . . . 70 TRP HE1 . 17063 1 412 . 1 1 73 73 TRP HE3 H 1 6.690 0.000 . 1 . . . . 70 TRP HE3 . 17063 1 413 . 1 1 73 73 TRP N N 15 109.592 0.057 . 1 . . . . 70 TRP N . 17063 1 414 . 1 1 73 73 TRP NE1 N 15 128.498 0.008 . 1 . . . . 70 TRP NE1 . 17063 1 415 . 1 1 74 74 GLU H H 1 8.504 0.003 . 1 . . . . 71 GLU H . 17063 1 416 . 1 1 74 74 GLU HA H 1 3.620 0.007 . 1 . . . . 71 GLU HA . 17063 1 417 . 1 1 74 74 GLU HB2 H 1 1.743 0.017 . 2 . . . . 71 GLU HB2 . 17063 1 418 . 1 1 74 74 GLU HB3 H 1 2.172 0.000 . 2 . . . . 71 GLU HB3 . 17063 1 419 . 1 1 74 74 GLU N N 15 117.394 0.034 . 1 . . . . 71 GLU N . 17063 1 420 . 1 1 75 75 TYR H H 1 7.761 0.005 . 1 . . . . 72 TYR H . 17063 1 421 . 1 1 75 75 TYR HA H 1 5.012 0.019 . 1 . . . . 72 TYR HA . 17063 1 422 . 1 1 75 75 TYR HB2 H 1 2.631 0.008 . 2 . . . . 72 TYR HB2 . 17063 1 423 . 1 1 75 75 TYR HB3 H 1 3.358 0.018 . 2 . . . . 72 TYR HB3 . 17063 1 424 . 1 1 75 75 TYR N N 15 116.990 0.018 . 1 . . . . 72 TYR N . 17063 1 425 . 1 1 76 76 CYS H H 1 8.642 0.006 . 1 . . . . 73 CYS H . 17063 1 426 . 1 1 76 76 CYS HA H 1 4.841 0.011 . 1 . . . . 73 CYS HA . 17063 1 427 . 1 1 76 76 CYS HB2 H 1 3.045 0.017 . 1 . . . . 73 CYS HB2 . 17063 1 428 . 1 1 76 76 CYS N N 15 116.490 0.012 . 1 . . . . 73 CYS N . 17063 1 429 . 1 1 77 77 LYS H H 1 9.484 0.003 . 1 . . . . 74 LYS H . 17063 1 430 . 1 1 77 77 LYS HA H 1 4.453 0.008 . 1 . . . . 74 LYS HA . 17063 1 431 . 1 1 77 77 LYS HB2 H 1 1.379 0.000 . 2 . . . . 74 LYS HB2 . 17063 1 432 . 1 1 77 77 LYS HB3 H 1 1.859 0.006 . 2 . . . . 74 LYS HB3 . 17063 1 433 . 1 1 77 77 LYS N N 15 126.319 0.010 . 1 . . . . 74 LYS N . 17063 1 434 . 1 1 78 78 ILE H H 1 8.356 0.006 . 1 . . . . 75 ILE H . 17063 1 435 . 1 1 78 78 ILE HA H 1 4.482 0.005 . 1 . . . . 75 ILE HA . 17063 1 436 . 1 1 78 78 ILE HB H 1 1.514 0.015 . 1 . . . . 75 ILE HB . 17063 1 437 . 1 1 78 78 ILE HG12 H 1 0.834 0.000 . 2 . . . . 75 ILE HG12 . 17063 1 438 . 1 1 78 78 ILE HG13 H 1 1.028 0.000 . 2 . . . . 75 ILE HG13 . 17063 1 439 . 1 1 78 78 ILE HG21 H 1 0.614 0.007 . 1 . . . . 75 ILE HG21 . 17063 1 440 . 1 1 78 78 ILE HG22 H 1 0.614 0.007 . 1 . . . . 75 ILE HG22 . 17063 1 441 . 1 1 78 78 ILE HG23 H 1 0.614 0.007 . 1 . . . . 75 ILE HG23 . 17063 1 442 . 1 1 78 78 ILE N N 15 128.890 0.007 . 1 . . . . 75 ILE N . 17063 1 443 . 1 1 79 79 PRO HA H 1 3.987 0.000 . 1 . . . . 76 PRO HA . 17063 1 444 . 1 1 80 80 SER H H 1 8.830 0.004 . 1 . . . . 77 SER H . 17063 1 445 . 1 1 80 80 SER HA H 1 4.710 0.022 . 1 . . . . 77 SER HA . 17063 1 446 . 1 1 80 80 SER HB2 H 1 2.659 0.004 . 2 . . . . 77 SER HB2 . 17063 1 447 . 1 1 80 80 SER HB3 H 1 3.374 0.000 . 2 . . . . 77 SER HB3 . 17063 1 448 . 1 1 80 80 SER N N 15 122.832 0.060 . 1 . . . . 77 SER N . 17063 1 449 . 1 1 81 81 CYS H H 1 8.647 0.005 . 1 . . . . 78 CYS H . 17063 1 450 . 1 1 81 81 CYS HA H 1 4.672 0.011 . 1 . . . . 78 CYS HA . 17063 1 451 . 1 1 81 81 CYS HB2 H 1 2.617 0.018 . 2 . . . . 78 CYS HB2 . 17063 1 452 . 1 1 81 81 CYS HB3 H 1 2.751 0.006 . 2 . . . . 78 CYS HB3 . 17063 1 453 . 1 1 81 81 CYS N N 15 121.149 0.011 . 1 . . . . 78 CYS N . 17063 1 454 . 1 1 82 82 ASP H H 1 7.774 0.007 . 1 . . . . 79 ASP H . 17063 1 455 . 1 1 82 82 ASP HA H 1 4.231 0.009 . 1 . . . . 79 ASP HA . 17063 1 456 . 1 1 82 82 ASP HB2 H 1 3.847 0.005 . 1 . . . . 79 ASP HB2 . 17063 1 457 . 1 1 82 82 ASP N N 15 120.217 0.030 . 1 . . . . 79 ASP N . 17063 1 stop_ save_ ################################### # 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_Chemical_shifts_at_pH*_7.0 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Chemical_shifts_at_pH*_7.0 _Assigned_chem_shift_list.Entry_ID 17063 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Titrations _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 8 '2D 1H-15N HSQC' . . . 17063 2 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 TYR H H 1 8.209 0.000 . 1 . . . . -2 TYR H . 17063 2 2 . 1 1 2 2 TYR N N 15 121.737 0.000 . 1 . . . . -2 TYR N . 17063 2 3 . 1 1 3 3 GLN H H 1 9.012 0.000 . 1 . . . . -1 GLN H . 17063 2 4 . 1 1 3 3 GLN HE21 H 1 6.653 0.000 . 1 . . . . -1 GLN HE21 . 17063 2 5 . 1 1 3 3 GLN HE22 H 1 7.320 0.000 . 1 . . . . -1 GLN HE22 . 17063 2 6 . 1 1 3 3 GLN N N 15 120.541 0.000 . 1 . . . . -1 GLN N . 17063 2 7 . 1 1 3 3 GLN NE2 N 15 112.054 0.000 . 1 . . . . -1 GLN NE2 . 17063 2 8 . 1 1 4 4 CYS H H 1 7.933 0.000 . 1 . . . . 1 CYS H . 17063 2 9 . 1 1 4 4 CYS N N 15 115.863 0.000 . 1 . . . . 1 CYS N . 17063 2 10 . 1 1 5 5 LEU H H 1 9.305 0.000 . 1 . . . . 2 LEU H . 17063 2 11 . 1 1 5 5 LEU N N 15 121.595 0.000 . 1 . . . . 2 LEU N . 17063 2 12 . 1 1 6 6 LYS H H 1 9.100 0.000 . 1 . . . . 3 LYS H . 17063 2 13 . 1 1 6 6 LYS N N 15 131.009 0.000 . 1 . . . . 3 LYS N . 17063 2 14 . 1 1 8 8 THR H H 1 8.788 0.000 . 1 . . . . 5 THR H . 17063 2 15 . 1 1 8 8 THR N N 15 115.949 0.000 . 1 . . . . 5 THR N . 17063 2 16 . 1 1 9 9 GLY H H 1 8.694 0.000 . 1 . . . . 6 GLY H . 17063 2 17 . 1 1 9 9 GLY N N 15 107.655 0.000 . 1 . . . . 6 GLY N . 17063 2 18 . 1 1 10 10 GLU H H 1 8.670 0.000 . 1 . . . . 7 GLU H . 17063 2 19 . 1 1 10 10 GLU N N 15 122.889 0.000 . 1 . . . . 7 GLU N . 17063 2 20 . 1 1 11 11 ASN HD21 H 1 7.620 0.000 . 1 . . . . 8 ASN HD21 . 17063 2 21 . 1 1 11 11 ASN HD22 H 1 6.459 0.000 . 1 . . . . 8 ASN HD22 . 17063 2 22 . 1 1 11 11 ASN ND2 N 15 111.621 0.000 . 1 . . . . 8 ASN ND2 . 17063 2 23 . 1 1 12 12 TYR H H 1 7.522 0.000 . 1 . . . . 9 TYR H . 17063 2 24 . 1 1 12 12 TYR N N 15 119.805 0.000 . 1 . . . . 9 TYR N . 17063 2 25 . 1 1 13 13 ARG H H 1 8.647 0.000 . 1 . . . . 10 ARG H . 17063 2 26 . 1 1 13 13 ARG N N 15 128.863 0.000 . 1 . . . . 10 ARG N . 17063 2 27 . 1 1 15 15 ASN H H 1 7.939 0.000 . 1 . . . . 12 ASN H . 17063 2 28 . 1 1 15 15 ASN HD21 H 1 7.854 0.000 . 1 . . . . 12 ASN HD21 . 17063 2 29 . 1 1 15 15 ASN HD22 H 1 7.065 0.000 . 1 . . . . 12 ASN HD22 . 17063 2 30 . 1 1 15 15 ASN N N 15 114.379 0.000 . 1 . . . . 12 ASN N . 17063 2 31 . 1 1 15 15 ASN ND2 N 15 111.005 0.000 . 1 . . . . 12 ASN ND2 . 17063 2 32 . 1 1 16 16 VAL H H 1 7.476 0.000 . 1 . . . . 13 VAL H . 17063 2 33 . 1 1 16 16 VAL N N 15 121.333 0.000 . 1 . . . . 13 VAL N . 17063 2 34 . 1 1 17 17 ALA H H 1 8.661 0.000 . 1 . . . . 14 ALA H . 17063 2 35 . 1 1 17 17 ALA N N 15 132.059 0.000 . 1 . . . . 14 ALA N . 17063 2 36 . 1 1 18 18 VAL H H 1 7.370 0.000 . 1 . . . . 15 VAL H . 17063 2 37 . 1 1 18 18 VAL N N 15 117.174 0.000 . 1 . . . . 15 VAL N . 17063 2 38 . 1 1 19 19 THR H H 1 8.872 0.000 . 1 . . . . 16 THR H . 17063 2 39 . 1 1 19 19 THR N N 15 113.673 0.000 . 1 . . . . 16 THR N . 17063 2 40 . 1 1 20 20 VAL H H 1 8.863 0.000 . 1 . . . . 17 VAL H . 17063 2 41 . 1 1 20 20 VAL N N 15 117.102 0.000 . 1 . . . . 17 VAL N . 17063 2 42 . 1 1 21 21 SER H H 1 7.914 0.000 . 1 . . . . 18 SER H . 17063 2 43 . 1 1 21 21 SER N N 15 113.771 0.000 . 1 . . . . 18 SER N . 17063 2 44 . 1 1 23 23 HIS H H 1 7.215 0.000 . 1 . . . . 20 HIS H . 17063 2 45 . 1 1 23 23 HIS N N 15 118.329 0.000 . 1 . . . . 20 HIS N . 17063 2 46 . 1 1 24 24 THR H H 1 9.222 0.000 . 1 . . . . 21 THR H . 17063 2 47 . 1 1 24 24 THR N N 15 119.554 0.000 . 1 . . . . 21 THR N . 17063 2 48 . 1 1 25 25 CYS H H 1 7.929 0.000 . 1 . . . . 22 CYS H . 17063 2 49 . 1 1 25 25 CYS N N 15 123.964 0.000 . 1 . . . . 22 CYS N . 17063 2 50 . 1 1 26 26 GLN H H 1 9.549 0.000 . 1 . . . . 23 GLN H . 17063 2 51 . 1 1 26 26 GLN N N 15 127.401 0.000 . 1 . . . . 23 GLN N . 17063 2 52 . 1 1 27 27 HIS H H 1 8.992 0.000 . 1 . . . . 24 HIS H . 17063 2 53 . 1 1 27 27 HIS N N 15 128.215 0.000 . 1 . . . . 24 HIS N . 17063 2 54 . 1 1 28 28 TRP H H 1 7.721 0.000 . 1 . . . . 25 TRP H . 17063 2 55 . 1 1 28 28 TRP HE1 H 1 11.505 0.000 . 1 . . . . 25 TRP HE1 . 17063 2 56 . 1 1 28 28 TRP N N 15 124.490 0.000 . 1 . . . . 25 TRP N . 17063 2 57 . 1 1 28 28 TRP NE1 N 15 131.967 0.000 . 1 . . . . 25 TRP NE1 . 17063 2 58 . 1 1 29 29 SER H H 1 8.632 0.000 . 1 . . . . 26 SER H . 17063 2 59 . 1 1 29 29 SER N N 15 107.563 0.000 . 1 . . . . 26 SER N . 17063 2 60 . 1 1 30 30 ALA H H 1 8.060 0.000 . 1 . . . . 27 ALA H . 17063 2 61 . 1 1 30 30 ALA N N 15 125.370 0.000 . 1 . . . . 27 ALA N . 17063 2 62 . 1 1 31 31 GLN H H 1 8.475 0.000 . 1 . . . . 28 GLN H . 17063 2 63 . 1 1 31 31 GLN HE21 H 1 5.839 0.000 . 1 . . . . 28 GLN HE21 . 17063 2 64 . 1 1 31 31 GLN HE22 H 1 7.419 0.000 . 1 . . . . 28 GLN HE22 . 17063 2 65 . 1 1 31 31 GLN N N 15 117.754 0.000 . 1 . . . . 28 GLN N . 17063 2 66 . 1 1 31 31 GLN NE2 N 15 112.908 0.000 . 1 . . . . 28 GLN NE2 . 17063 2 67 . 1 1 32 32 THR H H 1 6.811 0.000 . 1 . . . . 29 THR H . 17063 2 68 . 1 1 32 32 THR N N 15 111.732 0.000 . 1 . . . . 29 THR N . 17063 2 69 . 1 1 34 34 HIS H H 1 8.335 0.000 . 1 . . . . 31 HIS H . 17063 2 70 . 1 1 34 34 HIS N N 15 122.035 0.000 . 1 . . . . 31 HIS N . 17063 2 71 . 1 1 35 35 THR H H 1 8.666 0.000 . 1 . . . . 32 THR H . 17063 2 72 . 1 1 35 35 THR N N 15 117.015 0.000 . 1 . . . . 32 THR N . 17063 2 73 . 1 1 36 36 HIS H H 1 9.596 0.000 . 1 . . . . 33 HIS H . 17063 2 74 . 1 1 36 36 HIS N N 15 122.783 0.000 . 1 . . . . 33 HIS N . 17063 2 75 . 1 1 37 37 ASN H H 1 9.043 0.000 . 1 . . . . 34 ASN H . 17063 2 76 . 1 1 37 37 ASN N N 15 117.546 0.000 . 1 . . . . 34 ASN N . 17063 2 77 . 1 1 38 38 ARG H H 1 8.467 0.000 . 1 . . . . 35 ARG H . 17063 2 78 . 1 1 38 38 ARG HE H 1 7.454 0.000 . 1 . . . . 35 ARG HE . 17063 2 79 . 1 1 38 38 ARG N N 15 119.607 0.000 . 1 . . . . 35 ARG N . 17063 2 80 . 1 1 38 38 ARG NE N 15 85.132 0.000 . 1 . . . . 35 ARG NE . 17063 2 81 . 1 1 39 39 THR H H 1 7.347 0.000 . 1 . . . . 36 THR H . 17063 2 82 . 1 1 39 39 THR N N 15 104.609 0.000 . 1 . . . . 36 THR N . 17063 2 83 . 1 1 41 41 GLU H H 1 8.347 0.000 . 1 . . . . 38 GLU H . 17063 2 84 . 1 1 41 41 GLU N N 15 113.200 0.000 . 1 . . . . 38 GLU N . 17063 2 85 . 1 1 42 42 ASN H H 1 7.796 0.000 . 1 . . . . 39 ASN H . 17063 2 86 . 1 1 42 42 ASN HD21 H 1 6.975 0.000 . 1 . . . . 39 ASN HD21 . 17063 2 87 . 1 1 42 42 ASN HD22 H 1 7.624 0.000 . 1 . . . . 39 ASN HD22 . 17063 2 88 . 1 1 42 42 ASN N N 15 117.592 0.000 . 1 . . . . 39 ASN N . 17063 2 89 . 1 1 42 42 ASN ND2 N 15 110.830 0.000 . 1 . . . . 39 ASN ND2 . 17063 2 90 . 1 1 43 43 PHE H H 1 7.572 0.000 . 1 . . . . 40 PHE H . 17063 2 91 . 1 1 43 43 PHE N N 15 116.920 0.000 . 1 . . . . 40 PHE N . 17063 2 92 . 1 1 45 45 SER H H 1 8.329 0.000 . 1 . . . . 42 SER H . 17063 2 93 . 1 1 45 45 SER N N 15 111.888 0.000 . 1 . . . . 42 SER N . 17063 2 94 . 1 1 46 46 LYS H H 1 7.328 0.000 . 1 . . . . 43 LYS H . 17063 2 95 . 1 1 46 46 LYS N N 15 117.327 0.000 . 1 . . . . 43 LYS N . 17063 2 96 . 1 1 47 47 ASN H H 1 8.068 0.000 . 1 . . . . 44 ASN H . 17063 2 97 . 1 1 47 47 ASN HD22 H 1 7.872 0.000 . 1 . . . . 44 ASN HD22 . 17063 2 98 . 1 1 47 47 ASN N N 15 114.844 0.000 . 1 . . . . 44 ASN N . 17063 2 99 . 1 1 47 47 ASN ND2 N 15 112.367 0.000 . 1 . . . . 44 ASN ND2 . 17063 2 100 . 1 1 48 48 LEU H H 1 9.077 0.000 . 1 . . . . 45 LEU H . 17063 2 101 . 1 1 48 48 LEU N N 15 123.098 0.000 . 1 . . . . 45 LEU N . 17063 2 102 . 1 1 49 49 ASP H H 1 7.540 0.000 . 1 . . . . 46 ASP H . 17063 2 103 . 1 1 49 49 ASP N N 15 123.107 0.000 . 1 . . . . 46 ASP N . 17063 2 104 . 1 1 50 50 GLU H H 1 8.756 0.000 . 1 . . . . 47 GLU H . 17063 2 105 . 1 1 50 50 GLU N N 15 115.304 0.000 . 1 . . . . 47 GLU N . 17063 2 106 . 1 1 51 51 ASN H H 1 7.389 0.000 . 1 . . . . 48 ASN H . 17063 2 107 . 1 1 51 51 ASN HD21 H 1 7.531 0.000 . 1 . . . . 48 ASN HD21 . 17063 2 108 . 1 1 51 51 ASN HD22 H 1 6.909 0.000 . 1 . . . . 48 ASN HD22 . 17063 2 109 . 1 1 51 51 ASN N N 15 122.429 0.000 . 1 . . . . 48 ASN N . 17063 2 110 . 1 1 51 51 ASN ND2 N 15 108.274 0.000 . 1 . . . . 48 ASN ND2 . 17063 2 111 . 1 1 52 52 TYR H H 1 7.504 0.000 . 1 . . . . 49 TYR H . 17063 2 112 . 1 1 52 52 TYR N N 15 114.327 0.000 . 1 . . . . 49 TYR N . 17063 2 113 . 1 1 53 53 CYS H H 1 9.323 0.000 . 1 . . . . 50 CYS H . 17063 2 114 . 1 1 53 53 CYS N N 15 118.663 0.000 . 1 . . . . 50 CYS N . 17063 2 115 . 1 1 54 54 ARG H H 1 9.076 0.000 . 1 . . . . 51 ARG H . 17063 2 116 . 1 1 54 54 ARG HE H 1 7.888 0.000 . 1 . . . . 51 ARG HE . 17063 2 117 . 1 1 54 54 ARG N N 15 123.101 0.000 . 1 . . . . 51 ARG N . 17063 2 118 . 1 1 54 54 ARG NE N 15 85.440 0.000 . 1 . . . . 51 ARG NE . 17063 2 119 . 1 1 55 55 ASN H H 1 8.603 0.000 . 1 . . . . 52 ASN H . 17063 2 120 . 1 1 55 55 ASN N N 15 113.259 0.000 . 1 . . . . 52 ASN N . 17063 2 121 . 1 1 57 57 ASP H H 1 8.793 0.000 . 1 . . . . 54 ASP H . 17063 2 122 . 1 1 57 57 ASP N N 15 117.132 0.000 . 1 . . . . 54 ASP N . 17063 2 123 . 1 1 58 58 GLY H H 1 8.084 0.000 . 1 . . . . 55 GLY H . 17063 2 124 . 1 1 58 58 GLY N N 15 108.381 0.000 . 1 . . . . 55 GLY N . 17063 2 125 . 1 1 59 59 ASP H H 1 8.938 0.000 . 1 . . . . 56 ASP H . 17063 2 126 . 1 1 59 59 ASP N N 15 125.523 0.000 . 1 . . . . 56 ASP N . 17063 2 127 . 1 1 60 60 ARG H H 1 7.976 0.000 . 1 . . . . 57 ARG H . 17063 2 128 . 1 1 60 60 ARG N N 15 117.097 0.000 . 1 . . . . 57 ARG N . 17063 2 129 . 1 1 61 61 ALA H H 1 7.715 0.000 . 1 . . . . 58 ALA H . 17063 2 130 . 1 1 61 61 ALA N N 15 118.812 0.000 . 1 . . . . 58 ALA N . 17063 2 131 . 1 1 63 63 TRP H H 1 9.054 0.000 . 1 . . . . 60 TRP H . 17063 2 132 . 1 1 63 63 TRP HE1 H 1 10.638 0.000 . 1 . . . . 60 TRP HE1 . 17063 2 133 . 1 1 63 63 TRP N N 15 121.800 0.000 . 1 . . . . 60 TRP N . 17063 2 134 . 1 1 63 63 TRP NE1 N 15 130.142 0.000 . 1 . . . . 60 TRP NE1 . 17063 2 135 . 1 1 64 64 CYS H H 1 8.513 0.000 . 1 . . . . 61 CYS H . 17063 2 136 . 1 1 64 64 CYS N N 15 108.787 0.000 . 1 . . . . 61 CYS N . 17063 2 137 . 1 1 65 65 HIS H H 1 7.534 0.000 . 1 . . . . 62 HIS H . 17063 2 138 . 1 1 65 65 HIS N N 15 119.196 0.000 . 1 . . . . 62 HIS N . 17063 2 139 . 1 1 66 66 THR H H 1 8.134 0.000 . 1 . . . . 63 THR H . 17063 2 140 . 1 1 66 66 THR N N 15 112.263 0.000 . 1 . . . . 63 THR N . 17063 2 141 . 1 1 67 67 THR H H 1 8.310 0.000 . 1 . . . . 64 THR H . 17063 2 142 . 1 1 67 67 THR N N 15 103.650 0.000 . 1 . . . . 64 THR N . 17063 2 143 . 1 1 68 68 ASN H H 1 8.998 0.000 . 1 . . . . 65 ASN H . 17063 2 144 . 1 1 68 68 ASN N N 15 123.553 0.000 . 1 . . . . 65 ASN N . 17063 2 145 . 1 1 69 69 SER H H 1 8.725 0.000 . 1 . . . . 66 SER H . 17063 2 146 . 1 1 69 69 SER N N 15 117.680 0.000 . 1 . . . . 66 SER N . 17063 2 147 . 1 1 70 70 GLN H H 1 9.001 0.000 . 1 . . . . 67 GLN H . 17063 2 148 . 1 1 70 70 GLN HE21 H 1 6.667 0.000 . 1 . . . . 67 GLN HE21 . 17063 2 149 . 1 1 70 70 GLN HE22 H 1 7.118 0.000 . 1 . . . . 67 GLN HE22 . 17063 2 150 . 1 1 70 70 GLN N N 15 118.213 0.000 . 1 . . . . 67 GLN N . 17063 2 151 . 1 1 70 70 GLN NE2 N 15 109.635 0.000 . 1 . . . . 67 GLN NE2 . 17063 2 152 . 1 1 71 71 VAL H H 1 7.614 0.000 . 1 . . . . 68 VAL H . 17063 2 153 . 1 1 71 71 VAL N N 15 121.202 0.000 . 1 . . . . 68 VAL N . 17063 2 154 . 1 1 72 72 ARG H H 1 8.524 0.000 . 1 . . . . 69 ARG H . 17063 2 155 . 1 1 72 72 ARG N N 15 128.007 0.000 . 1 . . . . 69 ARG N . 17063 2 156 . 1 1 73 73 TRP H H 1 7.268 0.000 . 1 . . . . 70 TRP H . 17063 2 157 . 1 1 73 73 TRP HE1 H 1 9.650 0.000 . 1 . . . . 70 TRP HE1 . 17063 2 158 . 1 1 73 73 TRP N N 15 108.543 0.000 . 1 . . . . 70 TRP N . 17063 2 159 . 1 1 73 73 TRP NE1 N 15 128.417 0.000 . 1 . . . . 70 TRP NE1 . 17063 2 160 . 1 1 74 74 GLU H H 1 8.497 0.000 . 1 . . . . 71 GLU H . 17063 2 161 . 1 1 74 74 GLU N N 15 117.617 0.000 . 1 . . . . 71 GLU N . 17063 2 162 . 1 1 75 75 TYR H H 1 7.560 0.000 . 1 . . . . 72 TYR H . 17063 2 163 . 1 1 75 75 TYR N N 15 117.345 0.000 . 1 . . . . 72 TYR N . 17063 2 164 . 1 1 76 76 CYS H H 1 8.620 0.000 . 1 . . . . 73 CYS H . 17063 2 165 . 1 1 76 76 CYS N N 15 116.358 0.000 . 1 . . . . 73 CYS N . 17063 2 166 . 1 1 77 77 LYS H H 1 9.463 0.000 . 1 . . . . 74 LYS H . 17063 2 167 . 1 1 77 77 LYS N N 15 126.290 0.000 . 1 . . . . 74 LYS N . 17063 2 168 . 1 1 78 78 ILE H H 1 8.326 0.000 . 1 . . . . 75 ILE H . 17063 2 169 . 1 1 78 78 ILE N N 15 128.762 0.000 . 1 . . . . 75 ILE N . 17063 2 170 . 1 1 80 80 SER H H 1 8.819 0.000 . 1 . . . . 77 SER H . 17063 2 171 . 1 1 80 80 SER N N 15 122.857 0.000 . 1 . . . . 77 SER N . 17063 2 172 . 1 1 81 81 CYS H H 1 8.656 0.000 . 1 . . . . 78 CYS H . 17063 2 173 . 1 1 81 81 CYS N N 15 121.172 0.000 . 1 . . . . 78 CYS N . 17063 2 174 . 1 1 82 82 ASP H H 1 7.784 0.000 . 1 . . . . 79 ASP H . 17063 2 175 . 1 1 82 82 ASP N N 15 120.247 0.000 . 1 . . . . 79 ASP N . 17063 2 stop_ save_