###################################
# 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_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_1
_Assigned_chem_shift_list.Entry_ID 5809
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 $sample1 . 5809 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 20 20 HIS H H 1 7.77 0.01 . 1 . . . . . . . . 5809 1
2 . 1 1 20 20 HIS HA H 1 4.41 0.01 . 1 . . . . . . . . 5809 1
3 . 1 1 20 20 HIS HB2 H 1 2.55 0.01 . 2 . . . . . . . . 5809 1
4 . 1 1 20 20 HIS HB3 H 1 2.05 0.01 . 2 . . . . . . . . 5809 1
5 . 1 1 20 20 HIS HD2 H 1 7.32 0.01 . 1 . . . . . . . . 5809 1
6 . 1 1 20 20 HIS HE1 H 1 8.72 0.01 . 1 . . . . . . . . 5809 1
7 . 1 1 21 21 ALA H H 1 7.06 0.01 . 1 . . . . . . . . 5809 1
8 . 1 1 21 21 ALA HA H 1 3.19 0.01 . 1 . . . . . . . . 5809 1
9 . 1 1 21 21 ALA HB1 H 1 1.18 0.01 . 1 . . . . . . . . 5809 1
10 . 1 1 21 21 ALA HB2 H 1 1.18 0.01 . 1 . . . . . . . . 5809 1
11 . 1 1 21 21 ALA HB3 H 1 1.18 0.01 . 1 . . . . . . . . 5809 1
12 . 1 1 22 22 GLY H H 1 8.52 0.01 . 1 . . . . . . . . 5809 1
13 . 1 1 22 22 GLY HA2 H 1 3.7 0.01 . 1 . . . . . . . . 5809 1
14 . 1 1 22 22 GLY HA3 H 1 3.72 0.01 . 1 . . . . . . . . 5809 1
15 . 1 1 23 23 GLU H H 1 7.89 0.01 . 1 . . . . . . . . 5809 1
16 . 1 1 23 23 GLU HA H 1 4.22 0.01 . 1 . . . . . . . . 5809 1
17 . 1 1 24 24 TYR H H 1 8.02 0.01 . 1 . . . . . . . . 5809 1
18 . 1 1 25 25 GLY H H 1 8.95 0.01 . 1 . . . . . . . . 5809 1
19 . 1 1 25 25 GLY HA2 H 1 4.4 0.01 . 2 . . . . . . . . 5809 1
20 . 1 1 25 25 GLY HA3 H 1 4.42 0.01 . 2 . . . . . . . . 5809 1
21 . 1 1 26 26 ALA H H 1 8.4 0.01 . 1 . . . . . . . . 5809 1
22 . 1 1 26 26 ALA HA H 1 5 0.01 . 1 . . . . . . . . 5809 1
23 . 1 1 26 26 ALA HB1 H 1 2.1 0.01 . 1 . . . . . . . . 5809 1
24 . 1 1 26 26 ALA HB2 H 1 2.1 0.01 . 1 . . . . . . . . 5809 1
25 . 1 1 26 26 ALA HB3 H 1 2.1 0.01 . 1 . . . . . . . . 5809 1
26 . 1 1 27 27 GLU H H 1 8.82 0.01 . 1 . . . . . . . . 5809 1
27 . 1 1 28 28 ALA H H 1 8.95 0.01 . 1 . . . . . . . . 5809 1
28 . 1 1 28 28 ALA HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1
29 . 1 1 28 28 ALA HB1 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1
30 . 1 1 28 28 ALA HB2 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1
31 . 1 1 28 28 ALA HB3 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1
32 . 1 1 29 29 LEU H H 1 9.01 0.01 . 1 . . . . . . . . 5809 1
33 . 1 1 29 29 LEU HA H 1 6.55 0.01 . 1 . . . . . . . . 5809 1
34 . 1 1 29 29 LEU HB2 H 1 3.3 0.01 . 1 . . . . . . . . 5809 1
35 . 1 1 29 29 LEU HB3 H 1 2.6 0.01 . 1 . . . . . . . . 5809 1
36 . 1 1 29 29 LEU HG H 1 5 0.01 . 1 . . . . . . . . 5809 1
37 . 1 1 29 29 LEU HD11 H 1 5.28 0.01 . 1 . . . . . . . . 5809 1
38 . 1 1 29 29 LEU HD12 H 1 5.28 0.01 . 1 . . . . . . . . 5809 1
39 . 1 1 29 29 LEU HD13 H 1 5.28 0.01 . 1 . . . . . . . . 5809 1
40 . 1 1 29 29 LEU HD21 H 1 6.55 0.01 . 1 . . . . . . . . 5809 1
41 . 1 1 29 29 LEU HD22 H 1 6.55 0.01 . 1 . . . . . . . . 5809 1
42 . 1 1 29 29 LEU HD23 H 1 6.55 0.01 . 1 . . . . . . . . 5809 1
43 . 1 1 30 30 GLU H H 1 8.55 0.01 . 1 . . . . . . . . 5809 1
44 . 1 1 31 31 ARG H H 1 8.66 0.01 . 1 . . . . . . . . 5809 1
45 . 1 1 31 31 ARG HA H 1 4.1 0.01 . 1 . . . . . . . . 5809 1
46 . 1 1 32 32 MET H H 1 8.75 0.01 . 1 . . . . . . . . 5809 1
47 . 1 1 33 33 PHE H H 1 8.98 0.01 . 1 . . . . . . . . 5809 1
48 . 1 1 33 33 PHE HA H 1 4.8 0.01 . 1 . . . . . . . . 5809 1
49 . 1 1 33 33 PHE HB2 H 1 3.3 0.01 . 1 . . . . . . . . 5809 1
50 . 1 1 33 33 PHE HB3 H 1 3.68 0.01 . 1 . . . . . . . . 5809 1
51 . 1 1 33 33 PHE HD1 H 1 8 0.01 . 1 . . . . . . . . 5809 1
52 . 1 1 33 33 PHE HE1 H 1 7.51 0.01 . 1 . . . . . . . . 5809 1
53 . 1 1 33 33 PHE HZ H 1 7.9 0.01 . 1 . . . . . . . . 5809 1
54 . 1 1 34 34 LEU H H 1 8.5 0.01 . 1 . . . . . . . . 5809 1
55 . 1 1 34 34 LEU HA H 1 4.38 0.01 . 1 . . . . . . . . 5809 1
56 . 1 1 35 35 SER H H 1 8.3 0.01 . 1 . . . . . . . . 5809 1
57 . 1 1 35 35 SER HA H 1 4.05 0.01 . 1 . . . . . . . . 5809 1
58 . 1 1 35 35 SER HB2 H 1 3.32 0.01 . 2 . . . . . . . . 5809 1
59 . 1 1 35 35 SER HB3 H 1 3.35 0.01 . 2 . . . . . . . . 5809 1
60 . 1 1 36 36 PHE H H 1 8.33 0.01 . 1 . . . . . . . . 5809 1
61 . 1 1 36 36 PHE HA H 1 4.08 0.01 . 1 . . . . . . . . 5809 1
62 . 1 1 36 36 PHE HB2 H 1 2.63 0.01 . 2 . . . . . . . . 5809 1
63 . 1 1 36 36 PHE HB3 H 1 2.75 0.01 . 2 . . . . . . . . 5809 1
64 . 1 1 36 36 PHE HD1 H 1 7.12 0.01 . 1 . . . . . . . . 5809 1
65 . 1 1 36 36 PHE HE1 H 1 6.82 0.01 . 1 . . . . . . . . 5809 1
66 . 1 1 36 36 PHE HZ H 1 7.16 0.01 . 1 . . . . . . . . 5809 1
67 . 1 1 37 37 PRO HA H 1 3.9 0.01 . 1 . . . . . . . . 5809 1
68 . 1 1 38 38 THR H H 1 7.88 0.01 . 1 . . . . . . . . 5809 1
69 . 1 1 38 38 THR HA H 1 3.7 0.01 . 1 . . . . . . . . 5809 1
70 . 1 1 38 38 THR HB H 1 3.9 0.01 . 1 . . . . . . . . 5809 1
71 . 1 1 38 38 THR HG21 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1
72 . 1 1 38 38 THR HG22 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1
73 . 1 1 38 38 THR HG23 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1
74 . 1 1 39 39 THR H H 1 8.65 0.01 . 1 . . . . . . . . 5809 1
75 . 1 1 39 39 THR HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 1
76 . 1 1 39 39 THR HB H 1 4.15 0.01 . 1 . . . . . . . . 5809 1
77 . 1 1 39 39 THR HG21 H 1 1.08 0.01 . 1 . . . . . . . . 5809 1
78 . 1 1 39 39 THR HG22 H 1 1.08 0.01 . 1 . . . . . . . . 5809 1
79 . 1 1 39 39 THR HG23 H 1 1.08 0.01 . 1 . . . . . . . . 5809 1
80 . 1 1 40 40 LYS H H 1 6.23 0.01 . 1 . . . . . . . . 5809 1
81 . 1 1 40 40 LYS HA H 1 3.9 0.01 . 1 . . . . . . . . 5809 1
82 . 1 1 41 41 THR H H 1 7.55 0.01 . 1 . . . . . . . . 5809 1
83 . 1 1 41 41 THR HA H 1 3.4 0.01 . 1 . . . . . . . . 5809 1
84 . 1 1 41 41 THR HB H 1 3.78 0.01 . 5 . . . . . . . . 5809 1
85 . 1 1 41 41 THR HG21 H 1 0.6 0.01 . 1 . . . . . . . . 5809 1
86 . 1 1 41 41 THR HG22 H 1 0.6 0.01 . 1 . . . . . . . . 5809 1
87 . 1 1 41 41 THR HG23 H 1 0.6 0.01 . 1 . . . . . . . . 5809 1
88 . 1 1 42 42 TYR H H 1 6.88 0.01 . 1 . . . . . . . . 5809 1
89 . 1 1 42 42 TYR HA H 1 3.45 0.01 . 1 . . . . . . . . 5809 1
90 . 1 1 42 42 TYR HB2 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1
91 . 1 1 42 42 TYR HB3 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1
92 . 1 1 42 42 TYR HD1 H 1 6.17 0.01 . 1 . . . . . . . . 5809 1
93 . 1 1 42 42 TYR HE2 H 1 5.96 0.01 . 1 . . . . . . . . 5809 1
94 . 1 1 42 42 TYR HH H 1 6.88 0.01 . 2 . . . . . . . . 5809 1
95 . 1 1 43 43 PHE H H 1 7.88 0.01 . 1 . . . . . . . . 5809 1
96 . 1 1 43 43 PHE HA H 1 4.15 0.01 . 1 . . . . . . . . 5809 1
97 . 1 1 43 43 PHE HB2 H 1 3.2 0.01 . 1 . . . . . . . . 5809 1
98 . 1 1 43 43 PHE HB3 H 1 2.75 0.01 . 1 . . . . . . . . 5809 1
99 . 1 1 43 43 PHE HD1 H 1 6.84 0.2 . 1 . . . . . . . . 5809 1
100 . 1 1 43 43 PHE HE2 H 1 8.92 0.2 . 1 . . . . . . . . 5809 1
101 . 1 1 43 43 PHE HZ H 1 13.96 0.3 . 1 . . . . . . . . 5809 1
102 . 1 1 44 44 PRO HA H 1 4.55 0.01 . 1 . . . . . . . . 5809 1
103 . 1 1 45 45 HIS H H 1 8.95 0.01 . 1 . . . . . . . . 5809 1
104 . 1 1 45 45 HIS HA H 1 4.88 0.01 . 1 . . . . . . . . 5809 1
105 . 1 1 45 45 HIS HB2 H 1 3.35 0.01 . 1 . . . . . . . . 5809 1
106 . 1 1 45 45 HIS HB3 H 1 3.1 0.01 . 1 . . . . . . . . 5809 1
107 . 1 1 45 45 HIS HD2 H 1 7.18 0.01 . 1 . . . . . . . . 5809 1
108 . 1 1 46 46 PHE H H 1 7.7 0.01 . 1 . . . . . . . . 5809 1
109 . 1 1 46 46 PHE HA H 1 4.55 0.01 . 2 . . . . . . . . 5809 1
110 . 1 1 46 46 PHE HB2 H 1 3.78 0.01 . 1 . . . . . . . . 5809 1
111 . 1 1 46 46 PHE HB3 H 1 2.53 0.01 . 1 . . . . . . . . 5809 1
112 . 1 1 46 46 PHE HD1 H 1 7 0.01 . 1 . . . . . . . . 5809 1
113 . 1 1 46 46 PHE HE2 H 1 7.4 0.01 . 1 . . . . . . . . 5809 1
114 . 1 1 46 46 PHE HZ H 1 7.2 0.01 . 1 . . . . . . . . 5809 1
115 . 1 1 47 47 ASP H H 1 8.4 0.01 . 1 . . . . . . . . 5809 1
116 . 1 1 47 47 ASP HA H 1 4.55 0.01 . 2 . . . . . . . . 5809 1
117 . 1 1 47 47 ASP HB2 H 1 3.06 0.01 . 2 . . . . . . . . 5809 1
118 . 1 1 48 48 LEU H H 1 8.72 0.01 . 1 . . . . . . . . 5809 1
119 . 1 1 48 48 LEU HA H 1 4.7 0.01 . 2 . . . . . . . . 5809 1
120 . 1 1 49 49 SER H H 1 8.6 0.01 . 1 . . . . . . . . 5809 1
121 . 1 1 49 49 SER HA H 1 5.3 0.01 . 1 . . . . . . . . 5809 1
122 . 1 1 49 49 SER HB2 H 1 4.02 0.01 . 2 . . . . . . . . 5809 1
123 . 1 1 49 49 SER HB3 H 1 4.4 0.01 . 2 . . . . . . . . 5809 1
124 . 1 1 50 50 HIS H H 1 8.8 0.01 . 1 . . . . . . . . 5809 1
125 . 1 1 50 50 HIS HA H 1 5.3 0.01 . 1 . . . . . . . . 5809 1
126 . 1 1 50 50 HIS HB2 H 1 3.51 0.01 . 2 . . . . . . . . 5809 1
127 . 1 1 50 50 HIS HB3 H 1 3.11 0.01 . 2 . . . . . . . . 5809 1
128 . 1 1 50 50 HIS HD2 H 1 7.5 0.01 . 1 . . . . . . . . 5809 1
129 . 1 1 51 51 GLY H H 1 8.6 0.01 . 1 . . . . . . . . 5809 1
130 . 1 1 51 51 GLY HA2 H 1 4.1 0.01 . 1 . . . . . . . . 5809 1
131 . 1 1 51 51 GLY HA3 H 1 3.75 0.01 . 1 . . . . . . . . 5809 1
132 . 1 1 52 52 SER H H 1 7.8 0.01 . 1 . . . . . . . . 5809 1
133 . 1 1 52 52 SER HB2 H 1 4.4 0.01 . 2 . . . . . . . . 5809 1
134 . 1 1 52 52 SER HB3 H 1 4.1 0.01 . 2 . . . . . . . . 5809 1
135 . 1 1 53 53 ALA H H 1 9.1 0.01 . 1 . . . . . . . . 5809 1
136 . 1 1 53 53 ALA HA H 1 4.1 0.01 . 1 . . . . . . . . 5809 1
137 . 1 1 53 53 ALA HB1 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1
138 . 1 1 53 53 ALA HB2 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1
139 . 1 1 53 53 ALA HB3 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1
140 . 1 1 54 54 GLN H H 1 8.6 0.01 . 1 . . . . . . . . 5809 1
141 . 1 1 54 54 GLN HA H 1 4.15 0.01 . 1 . . . . . . . . 5809 1
142 . 1 1 55 55 VAL H H 1 8.25 0.01 . 1 . . . . . . . . 5809 1
143 . 1 1 55 55 VAL HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1
144 . 1 1 55 55 VAL HB H 1 2.75 0.01 . 1 . . . . . . . . 5809 1
145 . 1 1 55 55 VAL HG11 H 1 2.4 0.01 . 2 . . . . . . . . 5809 1
146 . 1 1 55 55 VAL HG12 H 1 2.4 0.01 . 2 . . . . . . . . 5809 1
147 . 1 1 55 55 VAL HG13 H 1 2.4 0.01 . 2 . . . . . . . . 5809 1
148 . 1 1 55 55 VAL HG21 H 1 1.93 0.01 . 2 . . . . . . . . 5809 1
149 . 1 1 55 55 VAL HG22 H 1 1.93 0.01 . 2 . . . . . . . . 5809 1
150 . 1 1 55 55 VAL HG23 H 1 1.93 0.01 . 2 . . . . . . . . 5809 1
151 . 1 1 56 56 LYS H H 1 8.3 0.01 . 1 . . . . . . . . 5809 1
152 . 1 1 57 57 GLY H H 1 8.67 0.01 . 1 . . . . . . . . 5809 1
153 . 1 1 58 58 HIS H H 1 8.69 0.01 . 1 . . . . . . . . 5809 1
154 . 1 1 58 58 HIS HA H 1 3.98 0.01 . 1 . . . . . . . . 5809 1
155 . 1 1 58 58 HIS HB2 H 1 4.35 0.01 . 1 . . . . . . . . 5809 1
156 . 1 1 58 58 HIS HB3 H 1 3.75 0.01 . 1 . . . . . . . . 5809 1
157 . 1 1 58 58 HIS HD2 H 1 12.79 0.3 . 1 . . . . . . . . 5809 1
158 . 1 1 58 58 HIS HE1 H 1 0.75 0.3 . 1 . . . . . . . . 5809 1
159 . 1 1 59 59 GLY H H 1 9.84 0.01 . 1 . . . . . . . . 5809 1
160 . 1 1 59 59 GLY HA2 H 1 4.32 0.01 . 1 . . . . . . . . 5809 1
161 . 1 1 59 59 GLY HA3 H 1 5 0.01 . 1 . . . . . . . . 5809 1
162 . 1 1 60 60 LYS H H 1 7.37 0.01 . 1 . . . . . . . . 5809 1
163 . 1 1 60 60 LYS HA H 1 3.85 0.01 . 1 . . . . . . . . 5809 1
164 . 1 1 60 60 LYS HB2 H 1 1.35 0.01 . 2 . . . . . . . . 5809 1
165 . 1 1 61 61 LYS H H 1 6.62 0.01 . 1 . . . . . . . . 5809 1
166 . 1 1 61 61 LYS HA H 1 3.01 0.01 . 1 . . . . . . . . 5809 1
167 . 1 1 61 61 LYS HB3 H 1 -0.62 0.01 . 4 . . . . . . . . 5809 1
168 . 1 1 61 61 LYS HG2 H 1 0.34 0.01 . 4 . . . . . . . . 5809 1
169 . 1 1 61 61 LYS HG3 H 1 0.02 0.01 . 4 . . . . . . . . 5809 1
170 . 1 1 61 61 LYS HD2 H 1 0.45 0.01 . 4 . . . . . . . . 5809 1
171 . 1 1 61 61 LYS HE2 H 1 1.6 0.01 . 4 . . . . . . . . 5809 1
172 . 1 1 61 61 LYS HE3 H 1 0.8 0.01 . 4 . . . . . . . . 5809 1
173 . 1 1 62 62 VAL H H 1 6.97 0.01 . 2 . . . . . . . . 5809 1
174 . 1 1 62 62 VAL HA H 1 -0.4 0.01 . 1 . . . . . . . . 5809 1
175 . 1 1 62 62 VAL HB H 1 2.07 0.01 . 1 . . . . . . . . 5809 1
176 . 1 1 62 62 VAL HG11 H 1 0.2 0.3 . 1 . . . . . . . . 5809 1
177 . 1 1 62 62 VAL HG12 H 1 0.2 0.3 . 1 . . . . . . . . 5809 1
178 . 1 1 62 62 VAL HG13 H 1 0.2 0.3 . 1 . . . . . . . . 5809 1
179 . 1 1 62 62 VAL HG21 H 1 1.18 0.3 . 1 . . . . . . . . 5809 1
180 . 1 1 62 62 VAL HG22 H 1 1.18 0.3 . 1 . . . . . . . . 5809 1
181 . 1 1 62 62 VAL HG23 H 1 1.18 0.3 . 1 . . . . . . . . 5809 1
182 . 1 1 63 63 ALA H H 1 7.75 0.01 . 1 . . . . . . . . 5809 1
183 . 1 1 63 63 ALA HA H 1 3.7 0.01 . 1 . . . . . . . . 5809 1
184 . 1 1 63 63 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 5809 1
185 . 1 1 63 63 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 5809 1
186 . 1 1 63 63 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 5809 1
187 . 1 1 64 64 ASP H H 1 8.12 0.01 . 1 . . . . . . . . 5809 1
188 . 1 1 64 64 ASP HA H 1 4.02 0.01 . 1 . . . . . . . . 5809 1
189 . 1 1 64 64 ASP HB2 H 1 2.1 0.01 . 2 . . . . . . . . 5809 1
190 . 1 1 65 65 ALA H H 1 6.72 0.01 . 1 . . . . . . . . 5809 1
191 . 1 1 65 65 ALA HA H 1 3.62 0.01 . 1 . . . . . . . . 5809 1
192 . 1 1 65 65 ALA HB1 H 1 0.02 0.01 . 1 . . . . . . . . 5809 1
193 . 1 1 65 65 ALA HB2 H 1 0.02 0.01 . 1 . . . . . . . . 5809 1
194 . 1 1 65 65 ALA HB3 H 1 0.02 0.01 . 1 . . . . . . . . 5809 1
195 . 1 1 66 66 LEU H H 1 7.23 0.01 . 1 . . . . . . . . 5809 1
196 . 1 1 66 66 LEU HA H 1 3.48 0.01 . 1 . . . . . . . . 5809 1
197 . 1 1 67 67 THR H H 1 8.61 0.01 . 1 . . . . . . . . 5809 1
198 . 1 1 67 67 THR HA H 1 3.5 0.01 . 1 . . . . . . . . 5809 1
199 . 1 1 67 67 THR HB H 1 4.15 0.01 . 1 . . . . . . . . 5809 1
200 . 1 1 67 67 THR HG21 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1
201 . 1 1 67 67 THR HG22 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1
202 . 1 1 67 67 THR HG23 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1
203 . 1 1 68 68 ASN H H 1 7.9 0.01 . 1 . . . . . . . . 5809 1
204 . 1 1 68 68 ASN HA H 1 4.38 0.01 . 1 . . . . . . . . 5809 1
205 . 1 1 68 68 ASN HB2 H 1 2.89 0.01 . 2 . . . . . . . . 5809 1
206 . 1 1 68 68 ASN HB3 H 1 2.7 0.01 . 2 . . . . . . . . 5809 1
207 . 1 1 69 69 ALA H H 1 8.2 0.01 . 1 . . . . . . . . 5809 1
208 . 1 1 69 69 ALA HA H 1 3.8 0.01 . 1 . . . . . . . . 5809 1
209 . 1 1 69 69 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 5809 1
210 . 1 1 69 69 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 5809 1
211 . 1 1 69 69 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 5809 1
212 . 1 1 70 70 VAL H H 1 8.02 0.01 . 1 . . . . . . . . 5809 1
213 . 1 1 70 70 VAL HA H 1 3.01 0.01 . 1 . . . . . . . . 5809 1
214 . 1 1 70 70 VAL HB H 1 1.75 0.01 . 1 . . . . . . . . 5809 1
215 . 1 1 70 70 VAL HG11 H 1 0.6 0.01 . 2 . . . . . . . . 5809 1
216 . 1 1 70 70 VAL HG12 H 1 0.6 0.01 . 2 . . . . . . . . 5809 1
217 . 1 1 70 70 VAL HG13 H 1 0.6 0.01 . 2 . . . . . . . . 5809 1
218 . 1 1 70 70 VAL HG21 H 1 -0.13 0.01 . 2 . . . . . . . . 5809 1
219 . 1 1 70 70 VAL HG22 H 1 -0.13 0.01 . 2 . . . . . . . . 5809 1
220 . 1 1 70 70 VAL HG23 H 1 -0.13 0.01 . 2 . . . . . . . . 5809 1
221 . 1 1 71 71 ALA H H 1 7.58 0.01 . 1 . . . . . . . . 5809 1
222 . 1 1 71 71 ALA HA H 1 3.98 0.01 . 1 . . . . . . . . 5809 1
223 . 1 1 71 71 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1
224 . 1 1 71 71 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1
225 . 1 1 71 71 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1
226 . 1 1 72 72 HIS H H 1 7.55 0.01 . 1 . . . . . . . . 5809 1
227 . 1 1 72 72 HIS HB2 H 1 2.65 0.01 . 2 . . . . . . . . 5809 1
228 . 1 1 72 72 HIS HB3 H 1 2.55 0.01 . 2 . . . . . . . . 5809 1
229 . 1 1 72 72 HIS HD2 H 1 7.45 0.01 . 1 . . . . . . . . 5809 1
230 . 1 1 73 73 VAL H H 1 6.66 0.01 . 1 . . . . . . . . 5809 1
231 . 1 1 73 73 VAL HA H 1 4.06 0.01 . 1 . . . . . . . . 5809 1
232 . 1 1 73 73 VAL HB H 1 2.43 0.01 . 1 . . . . . . . . 5809 1
233 . 1 1 73 73 VAL HG11 H 1 1.08 0.01 . 2 . . . . . . . . 5809 1
234 . 1 1 73 73 VAL HG12 H 1 1.08 0.01 . 2 . . . . . . . . 5809 1
235 . 1 1 73 73 VAL HG13 H 1 1.08 0.01 . 2 . . . . . . . . 5809 1
236 . 1 1 73 73 VAL HG21 H 1 0.95 0.01 . 2 . . . . . . . . 5809 1
237 . 1 1 73 73 VAL HG22 H 1 0.95 0.01 . 2 . . . . . . . . 5809 1
238 . 1 1 73 73 VAL HG23 H 1 0.95 0.01 . 2 . . . . . . . . 5809 1
239 . 1 1 74 74 ASP H H 1 8.26 0.01 . 1 . . . . . . . . 5809 1
240 . 1 1 74 74 ASP HB2 H 1 2.56 0.01 . 2 . . . . . . . . 5809 1
241 . 1 1 75 75 ASP H H 1 8.4 0.01 . 1 . . . . . . . . 5809 1
242 . 1 1 75 75 ASP HB2 H 1 2.7 0.01 . 2 . . . . . . . . 5809 1
243 . 1 1 76 76 MET H H 1 8.68 0.01 . 1 . . . . . . . . 5809 1
244 . 1 1 76 76 MET HA H 1 4.1 0.01 . 1 . . . . . . . . 5809 1
245 . 1 1 77 77 PRO HA H 1 4.11 0.01 . 2 . . . . . . . . 5809 1
246 . 1 1 78 78 ASN H H 1 7.5 0.01 . 1 . . . . . . . . 5809 1
247 . 1 1 78 78 ASN HB2 H 1 2.9 0.01 . 2 . . . . . . . . 5809 1
248 . 1 1 78 78 ASN HB3 H 1 2.81 0.01 . 2 . . . . . . . . 5809 1
249 . 1 1 79 79 ALA H H 1 8.04 0.01 . 1 . . . . . . . . 5809 1
250 . 1 1 79 79 ALA HA H 1 4.11 0.01 . 1 . . . . . . . . 5809 1
251 . 1 1 79 79 ALA HB1 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1
252 . 1 1 79 79 ALA HB2 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1
253 . 1 1 79 79 ALA HB3 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1
254 . 1 1 80 80 LEU H H 1 8.21 0.01 . 1 . . . . . . . . 5809 1
255 . 1 1 80 80 LEU HA H 1 4.15 0.01 . 1 . . . . . . . . 5809 1
256 . 1 1 81 81 SER H H 1 7.6 0.01 . 1 . . . . . . . . 5809 1
257 . 1 1 81 81 SER HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1
258 . 1 1 81 81 SER HB2 H 1 4.3 0.01 . 2 . . . . . . . . 5809 1
259 . 1 1 81 81 SER HB3 H 1 4.15 0.01 . 2 . . . . . . . . 5809 1
260 . 1 1 82 82 ALA H H 1 8.97 0.01 . 1 . . . . . . . . 5809 1
261 . 1 1 82 82 ALA HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1
262 . 1 1 82 82 ALA HB1 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1
263 . 1 1 82 82 ALA HB2 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1
264 . 1 1 82 82 ALA HB3 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1
265 . 1 1 83 83 LEU H H 1 8.97 0.01 . 1 . . . . . . . . 5809 1
266 . 1 1 83 83 LEU HA H 1 7.38 0.01 . 1 . . . . . . . . 5809 1
267 . 1 1 83 83 LEU HB2 H 1 8.02 0.01 . 1 . . . . . . . . 5809 1
268 . 1 1 83 83 LEU HB3 H 1 3.63 0.01 . 1 . . . . . . . . 5809 1
269 . 1 1 83 83 LEU HG H 1 2.67 0.01 . 1 . . . . . . . . 5809 1
270 . 1 1 83 83 LEU HD11 H 1 5.08 0.01 . 1 . . . . . . . . 5809 1
271 . 1 1 83 83 LEU HD12 H 1 5.08 0.01 . 1 . . . . . . . . 5809 1
272 . 1 1 83 83 LEU HD13 H 1 5.08 0.01 . 1 . . . . . . . . 5809 1
273 . 1 1 83 83 LEU HD21 H 1 1.23 0.01 . 1 . . . . . . . . 5809 1
274 . 1 1 83 83 LEU HD22 H 1 1.23 0.01 . 1 . . . . . . . . 5809 1
275 . 1 1 83 83 LEU HD23 H 1 1.23 0.01 . 1 . . . . . . . . 5809 1
276 . 1 1 84 84 SER H H 1 10.53 0.01 . 1 . . . . . . . . 5809 1
277 . 1 1 84 84 SER HA H 1 6.94 0.01 . 1 . . . . . . . . 5809 1
278 . 1 1 84 84 SER HB2 H 1 5.13 0.01 . 1 . . . . . . . . 5809 1
279 . 1 1 84 84 SER HB3 H 1 5.2 0.01 . 1 . . . . . . . . 5809 1
280 . 1 1 85 85 ASP H H 1 9.24 0.01 . 1 . . . . . . . . 5809 1
281 . 1 1 85 85 ASP HA H 1 5.4 0.01 . 1 . . . . . . . . 5809 1
282 . 1 1 85 85 ASP HB2 H 1 3.76 0.01 . 1 . . . . . . . . 5809 1
283 . 1 1 85 85 ASP HB3 H 1 3.76 0.01 . 1 . . . . . . . . 5809 1
284 . 1 1 86 86 LEU H H 1 9.96 0.01 . 1 . . . . . . . . 5809 1
285 . 1 1 86 86 LEU HA H 1 5.74 0.01 . 1 . . . . . . . . 5809 1
286 . 1 1 86 86 LEU HB2 H 1 6.18 0.01 . 1 . . . . . . . . 5809 1
287 . 1 1 86 86 LEU HB3 H 1 3.81 0.01 . 1 . . . . . . . . 5809 1
288 . 1 1 86 86 LEU HG H 1 5.07 0.01 . 1 . . . . . . . . 5809 1
289 . 1 1 86 86 LEU HD11 H 1 1.98 0.01 . 1 . . . . . . . . 5809 1
290 . 1 1 86 86 LEU HD12 H 1 1.98 0.01 . 1 . . . . . . . . 5809 1
291 . 1 1 86 86 LEU HD13 H 1 1.98 0.01 . 1 . . . . . . . . 5809 1
292 . 1 1 86 86 LEU HD21 H 1 1.65 0.01 . 1 . . . . . . . . 5809 1
293 . 1 1 86 86 LEU HD22 H 1 1.65 0.01 . 1 . . . . . . . . 5809 1
294 . 1 1 86 86 LEU HD23 H 1 1.65 0.01 . 1 . . . . . . . . 5809 1
295 . 1 1 87 87 HIS H H 1 13.08 0.1 . 1 . . . . . . . . 5809 1
296 . 1 1 87 87 HIS HA H 1 7.83 0.4 . 1 . . . . . . . . 5809 1
297 . 1 1 87 87 HIS HB2 H 1 9.9 0.3 . 1 . . . . . . . . 5809 1
298 . 1 1 87 87 HIS HB3 H 1 6.76 0.6 . 1 . . . . . . . . 5809 1
299 . 1 1 87 87 HIS HD2 H 1 17.1 0.4 . 1 . . . . . . . . 5809 1
300 . 1 1 87 87 HIS HE1 H 1 -2.2 3 . 1 . . . . . . . . 5809 1
301 . 1 1 87 87 HIS HE2 H 1 21.1 0.3 . 1 . . . . . . . . 5809 1
302 . 1 1 88 88 ALA H H 1 10.96 0.01 . 1 . . . . . . . . 5809 1
303 . 1 1 88 88 ALA HA H 1 5.2 0.01 . 1 . . . . . . . . 5809 1
304 . 1 1 88 88 ALA HB1 H 1 1.94 0.01 . 1 . . . . . . . . 5809 1
305 . 1 1 88 88 ALA HB2 H 1 1.94 0.01 . 1 . . . . . . . . 5809 1
306 . 1 1 88 88 ALA HB3 H 1 1.94 0.01 . 1 . . . . . . . . 5809 1
307 . 1 1 89 89 HIS H H 1 8.74 0.01 . 1 . . . . . . . . 5809 1
308 . 1 1 89 89 HIS HA H 1 5.33 0.01 . 1 . . . . . . . . 5809 1
309 . 1 1 89 89 HIS HB2 H 1 4.05 0.01 . 2 . . . . . . . . 5809 1
310 . 1 1 89 89 HIS HB3 H 1 4.9 0.01 . 2 . . . . . . . . 5809 1
311 . 1 1 89 89 HIS HD2 H 1 7.69 0.01 . 1 . . . . . . . . 5809 1
312 . 1 1 90 90 LYS H H 1 8.4 0.01 . 1 . . . . . . . . 5809 1
313 . 1 1 90 90 LYS HA H 1 5.33 0.01 . 1 . . . . . . . . 5809 1
314 . 1 1 91 91 LEU H H 1 9.09 0.01 . 1 . . . . . . . . 5809 1
315 . 1 1 91 91 LEU HA H 1 4.07 0.01 . 1 . . . . . . . . 5809 1
316 . 1 1 91 91 LEU HB2 H 1 0.85 0.01 . 2 . . . . . . . . 5809 1
317 . 1 1 91 91 LEU HB3 H 1 1.76 0.01 . 2 . . . . . . . . 5809 1
318 . 1 1 91 91 LEU HG H 1 2.06 0.01 . 1 . . . . . . . . 5809 1
319 . 1 1 91 91 LEU HD11 H 1 0.34 0.01 . 1 . . . . . . . . 5809 1
320 . 1 1 91 91 LEU HD12 H 1 0.34 0.01 . 1 . . . . . . . . 5809 1
321 . 1 1 91 91 LEU HD13 H 1 0.34 0.01 . 1 . . . . . . . . 5809 1
322 . 1 1 91 91 LEU HD21 H 1 0.73 0.01 . 1 . . . . . . . . 5809 1
323 . 1 1 91 91 LEU HD22 H 1 0.73 0.01 . 1 . . . . . . . . 5809 1
324 . 1 1 91 91 LEU HD23 H 1 0.73 0.01 . 1 . . . . . . . . 5809 1
325 . 1 1 92 92 ARG H H 1 7 0.01 . 1 . . . . . . . . 5809 1
326 . 1 1 92 92 ARG HA H 1 4.03 0.01 . 1 . . . . . . . . 5809 1
327 . 1 1 93 93 VAL H H 1 7.6 0.01 . 1 . . . . . . . . 5809 1
328 . 1 1 93 93 VAL HA H 1 2.17 0.01 . 1 . . . . . . . . 5809 1
329 . 1 1 93 93 VAL HB H 1 0.04 0.01 . 1 . . . . . . . . 5809 1
330 . 1 1 93 93 VAL HG11 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 1
331 . 1 1 93 93 VAL HG12 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 1
332 . 1 1 93 93 VAL HG13 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 1
333 . 1 1 93 93 VAL HG21 H 1 -3 0.3 . 1 . . . . . . . . 5809 1
334 . 1 1 93 93 VAL HG22 H 1 -3 0.3 . 1 . . . . . . . . 5809 1
335 . 1 1 93 93 VAL HG23 H 1 -3 0.3 . 1 . . . . . . . . 5809 1
336 . 1 1 94 94 ASP H H 1 6.55 0.01 . 1 . . . . . . . . 5809 1
337 . 1 1 94 94 ASP HA H 1 4.08 0.01 . 1 . . . . . . . . 5809 1
338 . 1 1 94 94 ASP HB2 H 1 1.98 0.01 . 2 . . . . . . . . 5809 1
339 . 1 1 94 94 ASP HB3 H 1 3.6 0.01 . 2 . . . . . . . . 5809 1
340 . 1 1 95 95 PRO HA H 1 3.35 0.01 . 1 . . . . . . . . 5809 1
341 . 1 1 96 96 VAL H H 1 8.2 0.01 . 1 . . . . . . . . 5809 1
342 . 1 1 96 96 VAL HA H 1 3.4 0.01 . 1 . . . . . . . . 5809 1
343 . 1 1 96 96 VAL HB H 1 1.7 0.01 . 1 . . . . . . . . 5809 1
344 . 1 1 96 96 VAL HG11 H 1 0.53 0.01 . 2 . . . . . . . . 5809 1
345 . 1 1 96 96 VAL HG12 H 1 0.53 0.01 . 2 . . . . . . . . 5809 1
346 . 1 1 96 96 VAL HG13 H 1 0.53 0.01 . 2 . . . . . . . . 5809 1
347 . 1 1 96 96 VAL HG21 H 1 0.4 0.01 . 2 . . . . . . . . 5809 1
348 . 1 1 96 96 VAL HG22 H 1 0.4 0.01 . 2 . . . . . . . . 5809 1
349 . 1 1 96 96 VAL HG23 H 1 0.4 0.01 . 2 . . . . . . . . 5809 1
350 . 1 1 97 97 ASN H H 1 7.12 0.01 . 1 . . . . . . . . 5809 1
351 . 1 1 97 97 ASN HA H 1 3.35 0.01 . 1 . . . . . . . . 5809 1
352 . 1 1 97 97 ASN HB2 H 1 0.5 0.01 . 2 . . . . . . . . 5809 1
353 . 1 1 97 97 ASN HB3 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1
354 . 1 1 98 98 PHE H H 1 6.5 0.01 . 1 . . . . . . . . 5809 1
355 . 1 1 98 98 PHE HA H 1 1.94 0.01 . 1 . . . . . . . . 5809 1
356 . 1 1 98 98 PHE HB2 H 1 2.2 0.01 . 2 . . . . . . . . 5809 1
357 . 1 1 98 98 PHE HB3 H 1 2.1 0.01 . 2 . . . . . . . . 5809 1
358 . 1 1 98 98 PHE HD1 H 1 5.32 0.01 . 1 . . . . . . . . 5809 1
359 . 1 1 98 98 PHE HE1 H 1 4.4 0.01 . 1 . . . . . . . . 5809 1
360 . 1 1 98 98 PHE HZ H 1 6.5 0.01 . 1 . . . . . . . . 5809 1
361 . 1 1 99 99 LYS H H 1 7.35 0.01 . 1 . . . . . . . . 5809 1
362 . 1 1 99 99 LYS HA H 1 3.59 0.01 . 1 . . . . . . . . 5809 1
363 . 1 1 100 100 LEU H H 1 7.56 0.01 . 1 . . . . . . . . 5809 1
364 . 1 1 100 100 LEU HA H 1 3.75 0.01 . 1 . . . . . . . . 5809 1
365 . 1 1 101 101 LEU H H 1 7.6 0.01 . 1 . . . . . . . . 5809 1
366 . 1 1 101 101 LEU HA H 1 4.44 0.01 . 1 . . . . . . . . 5809 1
367 . 1 1 101 101 LEU HB2 H 1 1.4 0.01 . 2 . . . . . . . . 5809 1
368 . 1 1 101 101 LEU HB3 H 1 2.75 0.01 . 2 . . . . . . . . 5809 1
369 . 1 1 101 101 LEU HG H 1 1.71 0.01 . 1 . . . . . . . . 5809 1
370 . 1 1 101 101 LEU HD11 H 1 2.06 0.01 . 2 . . . . . . . . 5809 1
371 . 1 1 101 101 LEU HD12 H 1 2.06 0.01 . 2 . . . . . . . . 5809 1
372 . 1 1 101 101 LEU HD13 H 1 2.06 0.01 . 2 . . . . . . . . 5809 1
373 . 1 1 101 101 LEU HD21 H 1 2 0.01 . 2 . . . . . . . . 5809 1
374 . 1 1 101 101 LEU HD22 H 1 2 0.01 . 2 . . . . . . . . 5809 1
375 . 1 1 101 101 LEU HD23 H 1 2 0.01 . 2 . . . . . . . . 5809 1
376 . 1 1 102 102 SER H H 1 7.6 0.01 . 1 . . . . . . . . 5809 1
377 . 1 1 102 102 SER HA H 1 4.05 0.01 . 1 . . . . . . . . 5809 1
378 . 1 1 102 102 SER HB2 H 1 3.8 0.01 . 2 . . . . . . . . 5809 1
379 . 1 1 102 102 SER HB3 H 1 3.25 0.01 . 2 . . . . . . . . 5809 1
380 . 1 1 103 103 HIS H H 1 7.86 0.01 . 1 . . . . . . . . 5809 1
381 . 1 1 103 103 HIS HA H 1 4.2 0.01 . 1 . . . . . . . . 5809 1
382 . 1 1 103 103 HIS HB2 H 1 2.82 0.01 . 2 . . . . . . . . 5809 1
383 . 1 1 103 103 HIS HB3 H 1 2.4 0.01 . 2 . . . . . . . . 5809 1
384 . 1 1 103 103 HIS HD2 H 1 7.5 0.01 . 1 . . . . . . . . 5809 1
385 . 1 1 128 128 PHE H H 1 8.94 0.01 . 1 . . . . . . . . 5809 1
386 . 1 1 128 128 PHE HA H 1 3.7 0.01 . 1 . . . . . . . . 5809 1
387 . 1 1 128 128 PHE HB2 H 1 3.25 0.01 . 2 . . . . . . . . 5809 1
388 . 1 1 128 128 PHE HD1 H 1 6.85 0.01 . 1 . . . . . . . . 5809 1
389 . 1 1 128 128 PHE HE2 H 1 6.62 0.01 . 1 . . . . . . . . 5809 1
390 . 1 1 129 129 LEU H H 1 8.48 0.01 . 1 . . . . . . . . 5809 1
391 . 1 1 129 129 LEU HA H 1 3.98 0.01 . 1 . . . . . . . . 5809 1
392 . 1 1 130 130 ALA H H 1 7.9 0.01 . 1 . . . . . . . . 5809 1
393 . 1 1 130 130 ALA HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 1
394 . 1 1 130 130 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . 5809 1
395 . 1 1 130 130 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . 5809 1
396 . 1 1 130 130 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . 5809 1
397 . 1 1 131 131 SER H H 1 7.9 0.01 . 1 . . . . . . . . 5809 1
398 . 1 1 131 131 SER HA H 1 4.14 0.01 . 1 . . . . . . . . 5809 1
399 . 1 1 131 131 SER HB2 H 1 3.8 0.01 . 1 . . . . . . . . 5809 1
400 . 1 1 131 131 SER HB3 H 1 3.45 0.01 . 1 . . . . . . . . 5809 1
401 . 1 1 132 132 VAL H H 1 8.02 0.01 . 1 . . . . . . . . 5809 1
402 . 1 1 132 132 VAL HA H 1 3.18 0.01 . 1 . . . . . . . . 5809 1
403 . 1 1 132 132 VAL HB H 1 1.48 0.01 . 1 . . . . . . . . 5809 1
404 . 1 1 132 132 VAL HG11 H 1 0.04 0.01 . 1 . . . . . . . . 5809 1
405 . 1 1 132 132 VAL HG12 H 1 0.04 0.01 . 1 . . . . . . . . 5809 1
406 . 1 1 132 132 VAL HG13 H 1 0.04 0.01 . 1 . . . . . . . . 5809 1
407 . 1 1 132 132 VAL HG21 H 1 0.36 0.01 . 1 . . . . . . . . 5809 1
408 . 1 1 132 132 VAL HG22 H 1 0.36 0.01 . 1 . . . . . . . . 5809 1
409 . 1 1 132 132 VAL HG23 H 1 0.36 0.01 . 1 . . . . . . . . 5809 1
410 . 1 1 133 133 SER H H 1 7.15 0.01 . 1 . . . . . . . . 5809 1
411 . 1 1 133 133 SER HA H 1 3.9 0.01 . 1 . . . . . . . . 5809 1
412 . 1 1 133 133 SER HB2 H 1 3.6 0.01 . 2 . . . . . . . . 5809 1
413 . 1 1 133 133 SER HB3 H 1 3.13 0.01 . 2 . . . . . . . . 5809 1
414 . 1 1 134 134 THR H H 1 8.02 0.01 . 1 . . . . . . . . 5809 1
415 . 1 1 134 134 THR HA H 1 3.72 0.01 . 1 . . . . . . . . 5809 1
416 . 1 1 134 134 THR HB H 1 4.01 0.01 . 1 . . . . . . . . 5809 1
417 . 1 1 134 134 THR HG21 H 1 1.36 0.01 . 1 . . . . . . . . 5809 1
418 . 1 1 134 134 THR HG22 H 1 1.36 0.01 . 1 . . . . . . . . 5809 1
419 . 1 1 134 134 THR HG23 H 1 1.36 0.01 . 1 . . . . . . . . 5809 1
420 . 1 1 135 135 VAL H H 1 7.88 0.01 . 1 . . . . . . . . 5809 1
421 . 1 1 135 135 VAL HA H 1 4.14 0.01 . 1 . . . . . . . . 5809 1
422 . 1 1 135 135 VAL HB H 1 2.3 0.01 . 1 . . . . . . . . 5809 1
423 . 1 1 135 135 VAL HG11 H 1 1.51 0.01 . 2 . . . . . . . . 5809 1
424 . 1 1 135 135 VAL HG12 H 1 1.51 0.01 . 2 . . . . . . . . 5809 1
425 . 1 1 135 135 VAL HG13 H 1 1.51 0.01 . 2 . . . . . . . . 5809 1
426 . 1 1 135 135 VAL HG21 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1
427 . 1 1 135 135 VAL HG22 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1
428 . 1 1 135 135 VAL HG23 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1
429 . 1 1 136 136 LEU H H 1 8.2 0.01 . 1 . . . . . . . . 5809 1
430 . 1 1 136 136 LEU HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1
431 . 1 1 136 136 LEU HB2 H 1 3.2 0.01 . 2 . . . . . . . . 5809 1
432 . 1 1 136 136 LEU HB3 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1
433 . 1 1 136 136 LEU HG H 1 1.8 0.01 . 1 . . . . . . . . 5809 1
434 . 1 1 136 136 LEU HD11 H 1 0.25 0.01 . 1 . . . . . . . . 5809 1
435 . 1 1 136 136 LEU HD12 H 1 0.25 0.01 . 1 . . . . . . . . 5809 1
436 . 1 1 136 136 LEU HD13 H 1 0.25 0.01 . 1 . . . . . . . . 5809 1
437 . 1 1 136 136 LEU HD21 H 1 2.3 0.01 . 1 . . . . . . . . 5809 1
438 . 1 1 136 136 LEU HD22 H 1 2.3 0.01 . 1 . . . . . . . . 5809 1
439 . 1 1 136 136 LEU HD23 H 1 2.3 0.01 . 1 . . . . . . . . 5809 1
440 . 1 1 137 137 THR H H 1 8.75 0.01 . 1 . . . . . . . . 5809 1
441 . 1 1 137 137 THR HG21 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1
442 . 1 1 137 137 THR HG22 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1
443 . 1 1 137 137 THR HG23 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1
444 . 1 1 138 138 SER H H 1 7.8 0.01 . 1 . . . . . . . . 5809 1
445 . 1 1 138 138 SER HA H 1 4.42 0.01 . 1 . . . . . . . . 5809 1
446 . 1 1 138 138 SER HB2 H 1 4.05 0.01 . 2 . . . . . . . . 5809 1
447 . 1 1 138 138 SER HB3 H 1 4 0.01 . 2 . . . . . . . . 5809 1
448 . 1 1 139 139 LYS H H 1 8.7 0.01 . 1 . . . . . . . . 5809 1
449 . 1 1 140 140 TYR H H 1 8.3 0.01 . 1 . . . . . . . . 5809 1
450 . 1 1 140 140 TYR HA H 1 4.33 0.01 . 1 . . . . . . . . 5809 1
451 . 1 1 140 140 TYR HB2 H 1 3.3 0.01 . 2 . . . . . . . . 5809 1
452 . 1 1 140 140 TYR HB3 H 1 2.95 0.01 . 2 . . . . . . . . 5809 1
453 . 1 1 140 140 TYR HD1 H 1 7.58 0.01 . 1 . . . . . . . . 5809 1
454 . 1 1 140 140 TYR HE2 H 1 7.33 0.01 . 1 . . . . . . . . 5809 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 167 5809 1
1 168 5809 1
1 169 5809 1
1 170 5809 1
1 171 5809 1
1 172 5809 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_shift_set_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_2
_Assigned_chem_shift_list.Entry_ID 5809
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 $sample1 . 5809 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 . 4 3 1 1 HEM_ox 1HMB H 1 16.35 0.2 . 1 . . . . . . . . 5809 2
2 . 4 3 1 1 HEM_ox 2HMB H 1 16.35 0.2 . 1 . . . . . . . . 5809 2
3 . 4 3 1 1 HEM_ox 3HMB H 1 16.35 0.2 . 1 . . . . . . . . 5809 2
4 . 4 3 1 1 HEM_ox 1HMC H 1 8.12 0.2 . 1 . . . . . . . . 5809 2
5 . 4 3 1 1 HEM_ox 2HMC H 1 8.12 0.2 . 1 . . . . . . . . 5809 2
6 . 4 3 1 1 HEM_ox 3HMC H 1 8.12 0.2 . 1 . . . . . . . . 5809 2
7 . 4 3 1 1 HEM_ox 1HMD H 1 22.01 0.2 . 1 . . . . . . . . 5809 2
8 . 4 3 1 1 HEM_ox 2HMD H 1 22.01 0.2 . 1 . . . . . . . . 5809 2
9 . 4 3 1 1 HEM_ox 3HMD H 1 22.01 0.2 . 1 . . . . . . . . 5809 2
10 . 4 3 1 1 HEM_ox 1HMA H 1 8.99 0.2 . 1 . . . . . . . . 5809 2
11 . 4 3 1 1 HEM_ox 2HMA H 1 8.99 0.2 . 1 . . . . . . . . 5809 2
12 . 4 3 1 1 HEM_ox 3HMA H 1 8.99 0.2 . 1 . . . . . . . . 5809 2
13 . 4 3 1 1 HEM_ox HAB H 1 14.26 0.2 . 1 . . . . . . . . 5809 2
14 . 4 3 1 1 HEM_ox 1HBB H 1 -3.04 0.2 . 1 . . . . . . . . 5809 2
15 . 4 3 1 1 HEM_ox 2HBB H 1 -2.87 0.2 . 1 . . . . . . . . 5809 2
16 . 4 3 1 1 HEM_ox HAC H 1 7.29 0.2 . 1 . . . . . . . . 5809 2
17 . 4 3 1 1 HEM_ox 1HBC H 1 -0.29 0.2 . 1 . . . . . . . . 5809 2
18 . 4 3 1 1 HEM_ox 2HBC H 1 0.71 0.2 . 1 . . . . . . . . 5809 2
19 . 4 3 1 1 HEM_ox 1HAD H 1 14.73 0.2 . 1 . . . . . . . . 5809 2
20 . 4 3 1 1 HEM_ox 2HAD H 1 9.55 0.2 . 1 . . . . . . . . 5809 2
21 . 4 3 1 1 HEM_ox 1HBD H 1 0.08 0.2 . 1 . . . . . . . . 5809 2
22 . 4 3 1 1 HEM_ox 2HBD H 1 -1.67 0.2 . 1 . . . . . . . . 5809 2
23 . 4 3 1 1 HEM_ox 1HAA H 1 1.53 0.2 . 1 . . . . . . . . 5809 2
24 . 4 3 1 1 HEM_ox 2HAA H 1 3.02 0.2 . 1 . . . . . . . . 5809 2
25 . 4 3 1 1 HEM_ox 1HBA H 1 -0.76 0.2 . 1 . . . . . . . . 5809 2
26 . 4 3 1 1 HEM_ox 2HBA H 1 -0.87 0.2 . 1 . . . . . . . . 5809 2
27 . 4 3 1 1 HEM_ox HHC H 1 1.56 0.4 . 1 . . . . . . . . 5809 2
28 . 4 3 1 1 HEM_ox HHD H 1 3.46 0.4 . 1 . . . . . . . . 5809 2
29 . 4 3 1 1 HEM_ox HHA H 1 3.5 0.4 . 1 . . . . . . . . 5809 2
30 . 4 3 1 1 HEM_ox HHB H 1 1.85 0.4 . 1 . . . . . . . . 5809 2
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_shift_set_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_3
_Assigned_chem_shift_list.Entry_ID 5809
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Sample_condition_list_ID 2
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_2
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 $sample1 . 5809 3
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 20 20 HIS H H 1 7.76 0.01 . 1 . . . . . . . . 5809 3
2 . 1 1 20 20 HIS HA H 1 4.4 0.01 . 1 . . . . . . . . 5809 3
3 . 1 1 20 20 HIS HB2 H 1 2.38 0.01 . 1 . . . . . . . . 5809 3
4 . 1 1 20 20 HIS HB3 H 1 2.12 0.01 . 1 . . . . . . . . 5809 3
5 . 1 1 20 20 HIS HD2 H 1 7.3 0.01 . 1 . . . . . . . . 5809 3
6 . 1 1 21 21 ALA H H 1 6.98 0.01 . 1 . . . . . . . . 5809 3
7 . 1 1 21 21 ALA HA H 1 3.2 0.01 . 1 . . . . . . . . 5809 3
8 . 1 1 22 22 GLY H H 1 8.58 0.01 . 1 . . . . . . . . 5809 3
9 . 1 1 22 22 GLY HA2 H 1 3.72 0.01 . 1 . . . . . . . . 5809 3
10 . 1 1 22 22 GLY HA3 H 1 3.8 0.01 . 1 . . . . . . . . 5809 3
11 . 1 1 23 23 GLU H H 1 8 0.01 . 1 . . . . . . . . 5809 3
12 . 1 1 23 23 GLU HA H 1 4.25 0.01 . 1 . . . . . . . . 5809 3
13 . 1 1 24 24 TYR H H 1 7.94 0.01 . 1 . . . . . . . . 5809 3
14 . 1 1 25 25 GLY H H 1 9.08 0.01 . 1 . . . . . . . . 5809 3
15 . 1 1 25 25 GLY HA2 H 1 4.11 0.01 . 2 . . . . . . . . 5809 3
16 . 1 1 25 25 GLY HA3 H 1 4.16 0.01 . 2 . . . . . . . . 5809 3
17 . 1 1 26 26 ALA H H 1 8.28 0.01 . 1 . . . . . . . . 5809 3
18 . 1 1 26 26 ALA HA H 1 4.98 0.01 . 1 . . . . . . . . 5809 3
19 . 1 1 26 26 ALA HB1 H 1 2.07 0.01 . 1 . . . . . . . . 5809 3
20 . 1 1 26 26 ALA HB2 H 1 2.07 0.01 . 1 . . . . . . . . 5809 3
21 . 1 1 26 26 ALA HB3 H 1 2.07 0.01 . 1 . . . . . . . . 5809 3
22 . 1 1 27 27 GLU H H 1 8.81 0.01 . 1 . . . . . . . . 5809 3
23 . 1 1 27 27 GLU HA H 1 4.16 0.01 . 1 . . . . . . . . 5809 3
24 . 1 1 28 28 ALA H H 1 9.08 0.01 . 1 . . . . . . . . 5809 3
25 . 1 1 28 28 ALA HA H 1 5.05 0.01 . 1 . . . . . . . . 5809 3
26 . 1 1 28 28 ALA HB1 H 1 2.03 0.01 . 1 . . . . . . . . 5809 3
27 . 1 1 28 28 ALA HB2 H 1 2.03 0.01 . 1 . . . . . . . . 5809 3
28 . 1 1 28 28 ALA HB3 H 1 2.03 0.01 . 1 . . . . . . . . 5809 3
29 . 1 1 29 29 LEU H H 1 9.08 0.01 . 1 . . . . . . . . 5809 3
30 . 1 1 29 29 LEU HA H 1 6.52 0.01 . 1 . . . . . . . . 5809 3
31 . 1 1 29 29 LEU HB2 H 1 3.48 0.01 . 1 . . . . . . . . 5809 3
32 . 1 1 29 29 LEU HB3 H 1 2.69 0.01 . 1 . . . . . . . . 5809 3
33 . 1 1 29 29 LEU HG H 1 4.75 0.01 . 1 . . . . . . . . 5809 3
34 . 1 1 29 29 LEU HD11 H 1 5.26 0.01 . 1 . . . . . . . . 5809 3
35 . 1 1 29 29 LEU HD12 H 1 5.26 0.01 . 1 . . . . . . . . 5809 3
36 . 1 1 29 29 LEU HD13 H 1 5.26 0.01 . 1 . . . . . . . . 5809 3
37 . 1 1 29 29 LEU HD21 H 1 6.52 0.01 . 1 . . . . . . . . 5809 3
38 . 1 1 29 29 LEU HD22 H 1 6.52 0.01 . 1 . . . . . . . . 5809 3
39 . 1 1 29 29 LEU HD23 H 1 6.52 0.01 . 1 . . . . . . . . 5809 3
40 . 1 1 30 30 GLU H H 1 8.58 0.01 . 1 . . . . . . . . 5809 3
41 . 1 1 31 31 ARG H H 1 8.7 0.01 . 1 . . . . . . . . 5809 3
42 . 1 1 31 31 ARG HA H 1 4.12 0.01 . 1 . . . . . . . . 5809 3
43 . 1 1 32 32 MET H H 1 8.95 0.01 . 1 . . . . . . . . 5809 3
44 . 1 1 33 33 PHE H H 1 8.85 0.01 . 1 . . . . . . . . 5809 3
45 . 1 1 33 33 PHE HA H 1 4.85 0.01 . 1 . . . . . . . . 5809 3
46 . 1 1 33 33 PHE HB2 H 1 3.32 0.01 . 1 . . . . . . . . 5809 3
47 . 1 1 33 33 PHE HB3 H 1 3.59 0.01 . 1 . . . . . . . . 5809 3
48 . 1 1 33 33 PHE HD1 H 1 7.99 0.01 . 1 . . . . . . . . 5809 3
49 . 1 1 33 33 PHE HE1 H 1 7.45 0.01 . 1 . . . . . . . . 5809 3
50 . 1 1 33 33 PHE HZ H 1 7.9 0.01 . 1 . . . . . . . . 5809 3
51 . 1 1 34 34 LEU H H 1 8.6 0.01 . 1 . . . . . . . . 5809 3
52 . 1 1 34 34 LEU HA H 1 4.32 0.01 . 1 . . . . . . . . 5809 3
53 . 1 1 35 35 SER H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3
54 . 1 1 35 35 SER HA H 1 4.14 0.01 . 1 . . . . . . . . 5809 3
55 . 1 1 35 35 SER HB2 H 1 3.32 0.01 . 2 . . . . . . . . 5809 3
56 . 1 1 35 35 SER HB3 H 1 3.38 0.01 . 2 . . . . . . . . 5809 3
57 . 1 1 36 36 PHE H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3
58 . 1 1 36 36 PHE HA H 1 4.08 0.01 . 1 . . . . . . . . 5809 3
59 . 1 1 36 36 PHE HB2 H 1 2.5 0.01 . 2 . . . . . . . . 5809 3
60 . 1 1 36 36 PHE HB3 H 1 2.88 0.01 . 2 . . . . . . . . 5809 3
61 . 1 1 36 36 PHE HD1 H 1 6.98 0.01 . 1 . . . . . . . . 5809 3
62 . 1 1 36 36 PHE HE1 H 1 6.75 0.01 . 1 . . . . . . . . 5809 3
63 . 1 1 36 36 PHE HZ H 1 6.63 0.01 . 1 . . . . . . . . 5809 3
64 . 1 1 37 37 PRO HA H 1 3.89 0.01 . 1 . . . . . . . . 5809 3
65 . 1 1 38 38 THR H H 1 7.85 0.01 . 1 . . . . . . . . 5809 3
66 . 1 1 38 38 THR HA H 1 3.9 0.01 . 1 . . . . . . . . 5809 3
67 . 1 1 38 38 THR HB H 1 3.92 0.01 . 1 . . . . . . . . 5809 3
68 . 1 1 38 38 THR HG21 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3
69 . 1 1 38 38 THR HG22 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3
70 . 1 1 38 38 THR HG23 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3
71 . 1 1 39 39 THR H H 1 8.7 0.01 . 1 . . . . . . . . 5809 3
72 . 1 1 39 39 THR HA H 1 3.78 0.01 . 1 . . . . . . . . 5809 3
73 . 1 1 39 39 THR HB H 1 4.15 0.01 . 1 . . . . . . . . 5809 3
74 . 1 1 39 39 THR HG21 H 1 0.95 0.01 . 1 . . . . . . . . 5809 3
75 . 1 1 39 39 THR HG22 H 1 0.95 0.01 . 1 . . . . . . . . 5809 3
76 . 1 1 39 39 THR HG23 H 1 0.95 0.01 . 1 . . . . . . . . 5809 3
77 . 1 1 40 40 LYS H H 1 6.28 0.01 . 1 . . . . . . . . 5809 3
78 . 1 1 40 40 LYS HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 3
79 . 1 1 41 41 THR H H 1 7.55 0.01 . 1 . . . . . . . . 5809 3
80 . 1 1 41 41 THR HA H 1 3.45 0.01 . 1 . . . . . . . . 5809 3
81 . 1 1 41 41 THR HG21 H 1 0.52 0.01 . 1 . . . . . . . . 5809 3
82 . 1 1 41 41 THR HG22 H 1 0.52 0.01 . 1 . . . . . . . . 5809 3
83 . 1 1 41 41 THR HG23 H 1 0.52 0.01 . 1 . . . . . . . . 5809 3
84 . 1 1 42 42 TYR H H 1 6.85 0.01 . 1 . . . . . . . . 5809 3
85 . 1 1 42 42 TYR HA H 1 3.48 0.01 . 1 . . . . . . . . 5809 3
86 . 1 1 42 42 TYR HB2 H 1 1.35 0.01 . 1 . . . . . . . . 5809 3
87 . 1 1 42 42 TYR HB3 H 1 2 0.01 . 1 . . . . . . . . 5809 3
88 . 1 1 42 42 TYR HD1 H 1 6.15 0.01 . 1 . . . . . . . . 5809 3
89 . 1 1 42 42 TYR HE2 H 1 5.94 0.01 . 1 . . . . . . . . 5809 3
90 . 1 1 42 42 TYR HH H 1 6.85 0.01 . 2 . . . . . . . . 5809 3
91 . 1 1 43 43 PHE H H 1 7.5 0.01 . 1 . . . . . . . . 5809 3
92 . 1 1 43 43 PHE HA H 1 4.12 0.01 . 1 . . . . . . . . 5809 3
93 . 1 1 43 43 PHE HB2 H 1 3.45 0.01 . 1 . . . . . . . . 5809 3
94 . 1 1 43 43 PHE HB3 H 1 2.77 0.01 . 1 . . . . . . . . 5809 3
95 . 1 1 43 43 PHE HD1 H 1 6.68 0.2 . 1 . . . . . . . . 5809 3
96 . 1 1 43 43 PHE HE2 H 1 8.83 0.2 . 1 . . . . . . . . 5809 3
97 . 1 1 43 43 PHE HZ H 1 14.02 0.4 . 1 . . . . . . . . 5809 3
98 . 1 1 44 44 PRO HA H 1 4.45 0.01 . 1 . . . . . . . . 5809 3
99 . 1 1 45 45 HIS H H 1 8.98 0.01 . 1 . . . . . . . . 5809 3
100 . 1 1 45 45 HIS HA H 1 4.98 0.01 . 1 . . . . . . . . 5809 3
101 . 1 1 45 45 HIS HB2 H 1 3.7 0.01 . 1 . . . . . . . . 5809 3
102 . 1 1 45 45 HIS HB3 H 1 3.25 0.01 . 1 . . . . . . . . 5809 3
103 . 1 1 45 45 HIS HD2 H 1 7 0.01 . 1 . . . . . . . . 5809 3
104 . 1 1 46 46 PHE H H 1 7.62 0.01 . 1 . . . . . . . . 5809 3
105 . 1 1 46 46 PHE HA H 1 4.32 0.01 . 1 . . . . . . . . 5809 3
106 . 1 1 46 46 PHE HB2 H 1 3.7 0.01 . 1 . . . . . . . . 5809 3
107 . 1 1 46 46 PHE HB3 H 1 2.45 0.01 . 1 . . . . . . . . 5809 3
108 . 1 1 46 46 PHE HD1 H 1 7.33 0.01 . 1 . . . . . . . . 5809 3
109 . 1 1 46 46 PHE HE2 H 1 7.21 0.01 . 1 . . . . . . . . 5809 3
110 . 1 1 46 46 PHE HZ H 1 6.85 0.01 . 1 . . . . . . . . 5809 3
111 . 1 1 47 47 ASP H H 1 8.25 0.01 . 1 . . . . . . . . 5809 3
112 . 1 1 47 47 ASP HA H 1 4.57 0.01 . 1 . . . . . . . . 5809 3
113 . 1 1 47 47 ASP HB2 H 1 3.18 0.01 . 2 . . . . . . . . 5809 3
114 . 1 1 48 48 LEU H H 1 8.72 0.01 . 1 . . . . . . . . 5809 3
115 . 1 1 48 48 LEU HA H 1 4.95 0.01 . 1 . . . . . . . . 5809 3
116 . 1 1 49 49 SER H H 1 8.65 0.01 . 1 . . . . . . . . 5809 3
117 . 1 1 49 49 SER HA H 1 5.21 0.01 . 1 . . . . . . . . 5809 3
118 . 1 1 49 49 SER HB2 H 1 4 0.01 . 2 . . . . . . . . 5809 3
119 . 1 1 49 49 SER HB3 H 1 3.75 0.01 . 2 . . . . . . . . 5809 3
120 . 1 1 50 50 HIS H H 1 9 0.01 . 1 . . . . . . . . 5809 3
121 . 1 1 50 50 HIS HA H 1 5 0.01 . 1 . . . . . . . . 5809 3
122 . 1 1 50 50 HIS HB2 H 1 3.61 0.01 . 2 . . . . . . . . 5809 3
123 . 1 1 50 50 HIS HB3 H 1 3.18 0.01 . 2 . . . . . . . . 5809 3
124 . 1 1 50 50 HIS HD2 H 1 7.45 0.01 . 1 . . . . . . . . 5809 3
125 . 1 1 51 51 GLY H H 1 8.65 0.01 . 1 . . . . . . . . 5809 3
126 . 1 1 51 51 GLY HA2 H 1 4.1 0.01 . 1 . . . . . . . . 5809 3
127 . 1 1 51 51 GLY HA3 H 1 3.75 0.01 . 1 . . . . . . . . 5809 3
128 . 1 1 52 52 SER H H 1 7.82 0.01 . 1 . . . . . . . . 5809 3
129 . 1 1 52 52 SER HB2 H 1 4.4 0.01 . 2 . . . . . . . . 5809 3
130 . 1 1 52 52 SER HB3 H 1 4.1 0.01 . 2 . . . . . . . . 5809 3
131 . 1 1 53 53 ALA H H 1 9.15 0.01 . 1 . . . . . . . . 5809 3
132 . 1 1 53 53 ALA HA H 1 4.08 0.01 . 1 . . . . . . . . 5809 3
133 . 1 1 53 53 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 5809 3
134 . 1 1 53 53 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 5809 3
135 . 1 1 53 53 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 5809 3
136 . 1 1 54 54 GLN H H 1 8.58 0.01 . 1 . . . . . . . . 5809 3
137 . 1 1 54 54 GLN HA H 1 4.15 0.01 . 1 . . . . . . . . 5809 3
138 . 1 1 55 55 VAL H H 1 8.25 0.01 . 1 . . . . . . . . 5809 3
139 . 1 1 55 55 VAL HA H 1 5.1 0.01 . 1 . . . . . . . . 5809 3
140 . 1 1 55 55 VAL HB H 1 2.8 0.01 . 1 . . . . . . . . 5809 3
141 . 1 1 55 55 VAL HG11 H 1 2.45 0.01 . 2 . . . . . . . . 5809 3
142 . 1 1 55 55 VAL HG12 H 1 2.45 0.01 . 2 . . . . . . . . 5809 3
143 . 1 1 55 55 VAL HG13 H 1 2.45 0.01 . 2 . . . . . . . . 5809 3
144 . 1 1 55 55 VAL HG21 H 1 1.9 0.01 . 2 . . . . . . . . 5809 3
145 . 1 1 55 55 VAL HG22 H 1 1.9 0.01 . 2 . . . . . . . . 5809 3
146 . 1 1 55 55 VAL HG23 H 1 1.9 0.01 . 2 . . . . . . . . 5809 3
147 . 1 1 56 56 LYS H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3
148 . 1 1 57 57 GLY H H 1 8.6 0.01 . 1 . . . . . . . . 5809 3
149 . 1 1 58 58 HIS H H 1 8.63 0.01 . 1 . . . . . . . . 5809 3
150 . 1 1 58 58 HIS HA H 1 3.97 0.01 . 1 . . . . . . . . 5809 3
151 . 1 1 58 58 HIS HB2 H 1 4.35 0.01 . 1 . . . . . . . . 5809 3
152 . 1 1 58 58 HIS HB3 H 1 3.74 0.01 . 1 . . . . . . . . 5809 3
153 . 1 1 58 58 HIS HD2 H 1 12.79 0.01 . 1 . . . . . . . . 5809 3
154 . 1 1 58 58 HIS HE1 H 1 0.19 0.01 . 1 . . . . . . . . 5809 3
155 . 1 1 58 58 HIS HE2 H 1 16.29 0.01 . 1 . . . . . . . . 5809 3
156 . 1 1 59 59 GLY H H 1 9.72 0.01 . 1 . . . . . . . . 5809 3
157 . 1 1 59 59 GLY HA2 H 1 4.5 0.01 . 1 . . . . . . . . 5809 3
158 . 1 1 59 59 GLY HA3 H 1 4.98 0.01 . 1 . . . . . . . . 5809 3
159 . 1 1 60 60 LYS H H 1 7.34 0.01 . 1 . . . . . . . . 5809 3
160 . 1 1 60 60 LYS HA H 1 3.93 0.01 . 1 . . . . . . . . 5809 3
161 . 1 1 60 60 LYS HB2 H 1 1.35 0.01 . 2 . . . . . . . . 5809 3
162 . 1 1 61 61 LYS H H 1 6.58 0.01 . 1 . . . . . . . . 5809 3
163 . 1 1 61 61 LYS HA H 1 3.01 0.01 . 1 . . . . . . . . 5809 3
164 . 1 1 61 61 LYS HB3 H 1 -0.62 0.01 . 4 . . . . . . . . 5809 3
165 . 1 1 61 61 LYS HG2 H 1 0.54 0.01 . 4 . . . . . . . . 5809 3
166 . 1 1 61 61 LYS HG3 H 1 0 0.01 . 4 . . . . . . . . 5809 3
167 . 1 1 61 61 LYS HD2 H 1 0.61 0.01 . 4 . . . . . . . . 5809 3
168 . 1 1 61 61 LYS HE2 H 1 1.22 0.01 . 4 . . . . . . . . 5809 3
169 . 1 1 61 61 LYS HE3 H 1 0.81 0.01 . 4 . . . . . . . . 5809 3
170 . 1 1 62 62 VAL H H 1 6.95 0.01 . 2 . . . . . . . . 5809 3
171 . 1 1 62 62 VAL HA H 1 -0.35 0.01 . 1 . . . . . . . . 5809 3
172 . 1 1 62 62 VAL HB H 1 2.11 0.01 . 1 . . . . . . . . 5809 3
173 . 1 1 62 62 VAL HG11 H 1 0.34 0.3 . 1 . . . . . . . . 5809 3
174 . 1 1 62 62 VAL HG12 H 1 0.34 0.3 . 1 . . . . . . . . 5809 3
175 . 1 1 62 62 VAL HG13 H 1 0.34 0.3 . 1 . . . . . . . . 5809 3
176 . 1 1 62 62 VAL HG21 H 1 1.17 0.4 . 1 . . . . . . . . 5809 3
177 . 1 1 62 62 VAL HG22 H 1 1.17 0.4 . 1 . . . . . . . . 5809 3
178 . 1 1 62 62 VAL HG23 H 1 1.17 0.4 . 1 . . . . . . . . 5809 3
179 . 1 1 63 63 ALA H H 1 7.72 0.01 . 1 . . . . . . . . 5809 3
180 . 1 1 63 63 ALA HA H 1 3.74 0.01 . 1 . . . . . . . . 5809 3
181 . 1 1 63 63 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3
182 . 1 1 63 63 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3
183 . 1 1 63 63 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3
184 . 1 1 64 64 ASP H H 1 8.09 0.01 . 1 . . . . . . . . 5809 3
185 . 1 1 64 64 ASP HA H 1 4 0.01 . 1 . . . . . . . . 5809 3
186 . 1 1 64 64 ASP HB2 H 1 2.11 0.01 . 2 . . . . . . . . 5809 3
187 . 1 1 65 65 ALA H H 1 6.76 0.01 . 1 . . . . . . . . 5809 3
188 . 1 1 65 65 ALA HA H 1 3.62 0.01 . 1 . . . . . . . . 5809 3
189 . 1 1 65 65 ALA HB1 H 1 0 0.01 . 1 . . . . . . . . 5809 3
190 . 1 1 65 65 ALA HB2 H 1 0 0.01 . 1 . . . . . . . . 5809 3
191 . 1 1 65 65 ALA HB3 H 1 0 0.01 . 1 . . . . . . . . 5809 3
192 . 1 1 66 66 LEU H H 1 7.25 0.01 . 1 . . . . . . . . 5809 3
193 . 1 1 66 66 LEU HA H 1 3.49 0.01 . 1 . . . . . . . . 5809 3
194 . 1 1 67 67 THR H H 1 8.51 0.01 . 1 . . . . . . . . 5809 3
195 . 1 1 67 67 THR HA H 1 3.52 0.01 . 1 . . . . . . . . 5809 3
196 . 1 1 67 67 THR HB H 1 4.25 0.01 . 1 . . . . . . . . 5809 3
197 . 1 1 67 67 THR HG21 H 1 1.5 0.01 . 1 . . . . . . . . 5809 3
198 . 1 1 67 67 THR HG22 H 1 1.5 0.01 . 1 . . . . . . . . 5809 3
199 . 1 1 67 67 THR HG23 H 1 1.5 0.01 . 1 . . . . . . . . 5809 3
200 . 1 1 68 68 ASN H H 1 7.72 0.01 . 1 . . . . . . . . 5809 3
201 . 1 1 68 68 ASN HA H 1 4.4 0.01 . 1 . . . . . . . . 5809 3
202 . 1 1 68 68 ASN HB2 H 1 2.72 0.01 . 2 . . . . . . . . 5809 3
203 . 1 1 68 68 ASN HB3 H 1 2.61 0.01 . 2 . . . . . . . . 5809 3
204 . 1 1 69 69 ALA H H 1 8.1 0.01 . 1 . . . . . . . . 5809 3
205 . 1 1 69 69 ALA HA H 1 4 0.01 . 1 . . . . . . . . 5809 3
206 . 1 1 69 69 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3
207 . 1 1 69 69 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3
208 . 1 1 69 69 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3
209 . 1 1 70 70 VAL H H 1 8.02 0.01 . 1 . . . . . . . . 5809 3
210 . 1 1 70 70 VAL HA H 1 3.01 0.01 . 1 . . . . . . . . 5809 3
211 . 1 1 70 70 VAL HB H 1 1.72 0.01 . 1 . . . . . . . . 5809 3
212 . 1 1 70 70 VAL HG11 H 1 0.55 0.01 . 2 . . . . . . . . 5809 3
213 . 1 1 70 70 VAL HG12 H 1 0.55 0.01 . 2 . . . . . . . . 5809 3
214 . 1 1 70 70 VAL HG13 H 1 0.55 0.01 . 2 . . . . . . . . 5809 3
215 . 1 1 70 70 VAL HG21 H 1 -0.2 0.01 . 2 . . . . . . . . 5809 3
216 . 1 1 70 70 VAL HG22 H 1 -0.2 0.01 . 2 . . . . . . . . 5809 3
217 . 1 1 70 70 VAL HG23 H 1 -0.2 0.01 . 2 . . . . . . . . 5809 3
218 . 1 1 71 71 ALA H H 1 7.8 0.01 . 1 . . . . . . . . 5809 3
219 . 1 1 71 71 ALA HA H 1 3.88 0.01 . 1 . . . . . . . . 5809 3
220 . 1 1 71 71 ALA HB1 H 1 1.23 0.01 . 1 . . . . . . . . 5809 3
221 . 1 1 71 71 ALA HB2 H 1 1.23 0.01 . 1 . . . . . . . . 5809 3
222 . 1 1 71 71 ALA HB3 H 1 1.23 0.01 . 1 . . . . . . . . 5809 3
223 . 1 1 72 72 HIS H H 1 7.58 0.01 . 1 . . . . . . . . 5809 3
224 . 1 1 72 72 HIS HB2 H 1 2.67 0.01 . 2 . . . . . . . . 5809 3
225 . 1 1 72 72 HIS HB3 H 1 2.56 0.01 . 2 . . . . . . . . 5809 3
226 . 1 1 72 72 HIS HD2 H 1 7.4 0.01 . 1 . . . . . . . . 5809 3
227 . 1 1 73 73 VAL H H 1 6.6 0.01 . 1 . . . . . . . . 5809 3
228 . 1 1 73 73 VAL HA H 1 4.06 0.01 . 1 . . . . . . . . 5809 3
229 . 1 1 73 73 VAL HB H 1 2.51 0.01 . 1 . . . . . . . . 5809 3
230 . 1 1 73 73 VAL HG11 H 1 1.08 0.01 . 2 . . . . . . . . 5809 3
231 . 1 1 73 73 VAL HG12 H 1 1.08 0.01 . 2 . . . . . . . . 5809 3
232 . 1 1 73 73 VAL HG13 H 1 1.08 0.01 . 2 . . . . . . . . 5809 3
233 . 1 1 73 73 VAL HG21 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3
234 . 1 1 73 73 VAL HG22 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3
235 . 1 1 73 73 VAL HG23 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3
236 . 1 1 74 74 ASP H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3
237 . 1 1 74 74 ASP HA H 1 4.6 0.01 . 1 . . . . . . . . 5809 3
238 . 1 1 74 74 ASP HB2 H 1 2.48 0.01 . 2 . . . . . . . . 5809 3
239 . 1 1 75 75 ASP H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3
240 . 1 1 75 75 ASP HB2 H 1 2.5 0.01 . 2 . . . . . . . . 5809 3
241 . 1 1 76 76 MET H H 1 8.7 0.01 . 1 . . . . . . . . 5809 3
242 . 1 1 76 76 MET HA H 1 4.13 0.01 . 1 . . . . . . . . 5809 3
243 . 1 1 77 77 PRO HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 3
244 . 1 1 78 78 ASN H H 1 7.45 0.01 . 1 . . . . . . . . 5809 3
245 . 1 1 78 78 ASN HA H 1 5.05 0.01 . 1 . . . . . . . . 5809 3
246 . 1 1 78 78 ASN HB2 H 1 2.9 0.01 . 2 . . . . . . . . 5809 3
247 . 1 1 78 78 ASN HB3 H 1 2.75 0.01 . 2 . . . . . . . . 5809 3
248 . 1 1 79 79 ALA H H 1 7.95 0.01 . 1 . . . . . . . . 5809 3
249 . 1 1 79 79 ALA HA H 1 4.11 0.01 . 1 . . . . . . . . 5809 3
250 . 1 1 79 79 ALA HB1 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3
251 . 1 1 79 79 ALA HB2 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3
252 . 1 1 79 79 ALA HB3 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3
253 . 1 1 80 80 LEU H H 1 8.29 0.01 . 1 . . . . . . . . 5809 3
254 . 1 1 80 80 LEU HA H 1 4.06 0.01 . 1 . . . . . . . . 5809 3
255 . 1 1 81 81 SER H H 1 7.55 0.01 . 1 . . . . . . . . 5809 3
256 . 1 1 81 81 SER HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 3
257 . 1 1 81 81 SER HB2 H 1 4.3 0.01 . 2 . . . . . . . . 5809 3
258 . 1 1 81 81 SER HB3 H 1 4.15 0.01 . 2 . . . . . . . . 5809 3
259 . 1 1 82 82 ALA H H 1 8.96 0.01 . 1 . . . . . . . . 5809 3
260 . 1 1 82 82 ALA HA H 1 5.06 0.01 . 1 . . . . . . . . 5809 3
261 . 1 1 82 82 ALA HB1 H 1 2.08 0.01 . 1 . . . . . . . . 5809 3
262 . 1 1 82 82 ALA HB2 H 1 2.08 0.01 . 1 . . . . . . . . 5809 3
263 . 1 1 82 82 ALA HB3 H 1 2.08 0.01 . 1 . . . . . . . . 5809 3
264 . 1 1 83 83 LEU H H 1 8.96 0.01 . 1 . . . . . . . . 5809 3
265 . 1 1 83 83 LEU HA H 1 7.46 0.01 . 1 . . . . . . . . 5809 3
266 . 1 1 83 83 LEU HB2 H 1 8.02 0.01 . 1 . . . . . . . . 5809 3
267 . 1 1 83 83 LEU HB3 H 1 3.52 0.01 . 1 . . . . . . . . 5809 3
268 . 1 1 83 83 LEU HG H 1 2.78 0.01 . 1 . . . . . . . . 5809 3
269 . 1 1 83 83 LEU HD11 H 1 5.1 0.01 . 1 . . . . . . . . 5809 3
270 . 1 1 83 83 LEU HD12 H 1 5.1 0.01 . 1 . . . . . . . . 5809 3
271 . 1 1 83 83 LEU HD13 H 1 5.1 0.01 . 1 . . . . . . . . 5809 3
272 . 1 1 83 83 LEU HD21 H 1 1.25 0.01 . 1 . . . . . . . . 5809 3
273 . 1 1 83 83 LEU HD22 H 1 1.25 0.01 . 1 . . . . . . . . 5809 3
274 . 1 1 83 83 LEU HD23 H 1 1.25 0.01 . 1 . . . . . . . . 5809 3
275 . 1 1 84 84 SER H H 1 10.53 0.01 . 1 . . . . . . . . 5809 3
276 . 1 1 84 84 SER HA H 1 7 0.01 . 1 . . . . . . . . 5809 3
277 . 1 1 84 84 SER HB2 H 1 5.12 0.01 . 1 . . . . . . . . 5809 3
278 . 1 1 84 84 SER HB3 H 1 5.31 0.01 . 1 . . . . . . . . 5809 3
279 . 1 1 85 85 ASP H H 1 9.3 0.01 . 1 . . . . . . . . 5809 3
280 . 1 1 85 85 ASP HA H 1 5.45 0.01 . 1 . . . . . . . . 5809 3
281 . 1 1 85 85 ASP HB2 H 1 3.75 0.01 . 1 . . . . . . . . 5809 3
282 . 1 1 85 85 ASP HB3 H 1 3.41 0.01 . 1 . . . . . . . . 5809 3
283 . 1 1 86 86 LEU H H 1 9.9 0.01 . 1 . . . . . . . . 5809 3
284 . 1 1 86 86 LEU HA H 1 5.82 0.01 . 1 . . . . . . . . 5809 3
285 . 1 1 86 86 LEU HB2 H 1 6.39 0.01 . 1 . . . . . . . . 5809 3
286 . 1 1 86 86 LEU HB3 H 1 3.89 0.01 . 1 . . . . . . . . 5809 3
287 . 1 1 86 86 LEU HG H 1 4.9 0.01 . 1 . . . . . . . . 5809 3
288 . 1 1 86 86 LEU HD11 H 1 2.58 0.01 . 1 . . . . . . . . 5809 3
289 . 1 1 86 86 LEU HD12 H 1 2.58 0.01 . 1 . . . . . . . . 5809 3
290 . 1 1 86 86 LEU HD13 H 1 2.58 0.01 . 1 . . . . . . . . 5809 3
291 . 1 1 86 86 LEU HD21 H 1 1.62 0.01 . 1 . . . . . . . . 5809 3
292 . 1 1 86 86 LEU HD22 H 1 1.62 0.01 . 1 . . . . . . . . 5809 3
293 . 1 1 86 86 LEU HD23 H 1 1.62 0.01 . 1 . . . . . . . . 5809 3
294 . 1 1 87 87 HIS H H 1 13.18 0.1 . 1 . . . . . . . . 5809 3
295 . 1 1 87 87 HIS HA H 1 7.87 0.4 . 1 . . . . . . . . 5809 3
296 . 1 1 87 87 HIS HB2 H 1 9.9 0.3 . 1 . . . . . . . . 5809 3
297 . 1 1 87 87 HIS HB3 H 1 6.66 0.6 . 1 . . . . . . . . 5809 3
298 . 1 1 87 87 HIS HD2 H 1 -3 0.4 . 1 . . . . . . . . 5809 3
299 . 1 1 87 87 HIS HE1 H 1 18 3 . 1 . . . . . . . . 5809 3
300 . 1 1 87 87 HIS HD1 H 1 21.2 0.3 . 1 . . . . . . . . 5809 3
301 . 1 1 88 88 ALA H H 1 11.02 0.01 . 1 . . . . . . . . 5809 3
302 . 1 1 88 88 ALA HA H 1 5.1 0.01 . 1 . . . . . . . . 5809 3
303 . 1 1 88 88 ALA HB1 H 1 1.9 0.01 . 1 . . . . . . . . 5809 3
304 . 1 1 88 88 ALA HB2 H 1 1.9 0.01 . 1 . . . . . . . . 5809 3
305 . 1 1 88 88 ALA HB3 H 1 1.9 0.01 . 1 . . . . . . . . 5809 3
306 . 1 1 89 89 HIS H H 1 8.59 0.01 . 1 . . . . . . . . 5809 3
307 . 1 1 89 89 HIS HA H 1 5.2 0.01 . 1 . . . . . . . . 5809 3
308 . 1 1 89 89 HIS HB2 H 1 4.03 0.01 . 2 . . . . . . . . 5809 3
309 . 1 1 89 89 HIS HB3 H 1 4.9 0.01 . 2 . . . . . . . . 5809 3
310 . 1 1 89 89 HIS HD2 H 1 7.91 0.01 . 1 . . . . . . . . 5809 3
311 . 1 1 90 90 LYS H H 1 8.58 0.01 . 1 . . . . . . . . 5809 3
312 . 1 1 90 90 LYS HA H 1 5.2 0.01 . 1 . . . . . . . . 5809 3
313 . 1 1 91 91 LEU H H 1 9.07 0.01 . 1 . . . . . . . . 5809 3
314 . 1 1 91 91 LEU HA H 1 4.06 0.01 . 1 . . . . . . . . 5809 3
315 . 1 1 91 91 LEU HB2 H 1 0.88 0.01 . 2 . . . . . . . . 5809 3
316 . 1 1 91 91 LEU HB3 H 1 1.73 0.01 . 2 . . . . . . . . 5809 3
317 . 1 1 91 91 LEU HG H 1 2.26 0.01 . 1 . . . . . . . . 5809 3
318 . 1 1 91 91 LEU HD11 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3
319 . 1 1 91 91 LEU HD12 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3
320 . 1 1 91 91 LEU HD13 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3
321 . 1 1 91 91 LEU HD21 H 1 0.8 0.01 . 1 . . . . . . . . 5809 3
322 . 1 1 91 91 LEU HD22 H 1 0.8 0.01 . 1 . . . . . . . . 5809 3
323 . 1 1 91 91 LEU HD23 H 1 0.8 0.01 . 1 . . . . . . . . 5809 3
324 . 1 1 92 92 ARG H H 1 6.91 0.01 . 1 . . . . . . . . 5809 3
325 . 1 1 92 92 ARG HA H 1 3.86 0.01 . 1 . . . . . . . . 5809 3
326 . 1 1 93 93 VAL H H 1 7.57 0.01 . 1 . . . . . . . . 5809 3
327 . 1 1 93 93 VAL HA H 1 2.15 0.01 . 1 . . . . . . . . 5809 3
328 . 1 1 93 93 VAL HB H 1 0.02 0.01 . 1 . . . . . . . . 5809 3
329 . 1 1 93 93 VAL HG11 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 3
330 . 1 1 93 93 VAL HG12 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 3
331 . 1 1 93 93 VAL HG13 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 3
332 . 1 1 93 93 VAL HG21 H 1 -3.04 0.3 . 1 . . . . . . . . 5809 3
333 . 1 1 93 93 VAL HG22 H 1 -3.04 0.3 . 1 . . . . . . . . 5809 3
334 . 1 1 93 93 VAL HG23 H 1 -3.04 0.3 . 1 . . . . . . . . 5809 3
335 . 1 1 94 94 ASP H H 1 6.56 0.01 . 1 . . . . . . . . 5809 3
336 . 1 1 94 94 ASP HA H 1 4.05 0.01 . 1 . . . . . . . . 5809 3
337 . 1 1 94 94 ASP HB2 H 1 1.8 0.01 . 2 . . . . . . . . 5809 3
338 . 1 1 95 95 PRO HA H 1 3.38 0.01 . 1 . . . . . . . . 5809 3
339 . 1 1 96 96 VAL H H 1 8.15 0.01 . 1 . . . . . . . . 5809 3
340 . 1 1 96 96 VAL HA H 1 3.48 0.01 . 1 . . . . . . . . 5809 3
341 . 1 1 96 96 VAL HB H 1 1.83 0.01 . 1 . . . . . . . . 5809 3
342 . 1 1 96 96 VAL HG11 H 1 0.95 0.01 . 2 . . . . . . . . 5809 3
343 . 1 1 96 96 VAL HG12 H 1 0.95 0.01 . 2 . . . . . . . . 5809 3
344 . 1 1 96 96 VAL HG13 H 1 0.95 0.01 . 2 . . . . . . . . 5809 3
345 . 1 1 96 96 VAL HG21 H 1 0.75 0.01 . 2 . . . . . . . . 5809 3
346 . 1 1 96 96 VAL HG22 H 1 0.75 0.01 . 2 . . . . . . . . 5809 3
347 . 1 1 96 96 VAL HG23 H 1 0.75 0.01 . 2 . . . . . . . . 5809 3
348 . 1 1 97 97 ASN H H 1 7 0.01 . 1 . . . . . . . . 5809 3
349 . 1 1 97 97 ASN HA H 1 3.35 0.01 . 1 . . . . . . . . 5809 3
350 . 1 1 97 97 ASN HB2 H 1 0.5 0.01 . 2 . . . . . . . . 5809 3
351 . 1 1 97 97 ASN HB3 H 1 0.95 0.01 . 2 . . . . . . . . 5809 3
352 . 1 1 98 98 PHE H H 1 6.5 0.01 . 1 . . . . . . . . 5809 3
353 . 1 1 98 98 PHE HA H 1 1.92 0.01 . 1 . . . . . . . . 5809 3
354 . 1 1 98 98 PHE HB2 H 1 2.2 0.01 . 2 . . . . . . . . 5809 3
355 . 1 1 98 98 PHE HB3 H 1 2.1 0.01 . 2 . . . . . . . . 5809 3
356 . 1 1 98 98 PHE HD1 H 1 5.29 0.01 . 1 . . . . . . . . 5809 3
357 . 1 1 98 98 PHE HE1 H 1 4.26 0.01 . 1 . . . . . . . . 5809 3
358 . 1 1 99 99 LYS H H 1 7.4 0.01 . 1 . . . . . . . . 5809 3
359 . 1 1 99 99 LYS HA H 1 3.49 0.01 . 1 . . . . . . . . 5809 3
360 . 1 1 100 100 LEU H H 1 7.57 0.01 . 1 . . . . . . . . 5809 3
361 . 1 1 100 100 LEU HA H 1 3.75 0.01 . 1 . . . . . . . . 5809 3
362 . 1 1 101 101 LEU H H 1 7.62 0.01 . 1 . . . . . . . . 5809 3
363 . 1 1 101 101 LEU HA H 1 4.41 0.01 . 1 . . . . . . . . 5809 3
364 . 1 1 101 101 LEU HB2 H 1 1.4 0.01 . 2 . . . . . . . . 5809 3
365 . 1 1 101 101 LEU HB3 H 1 2.78 0.01 . 2 . . . . . . . . 5809 3
366 . 1 1 101 101 LEU HG H 1 1.78 0.01 . 1 . . . . . . . . 5809 3
367 . 1 1 101 101 LEU HD11 H 1 2.06 0.01 . 2 . . . . . . . . 5809 3
368 . 1 1 101 101 LEU HD12 H 1 2.06 0.01 . 2 . . . . . . . . 5809 3
369 . 1 1 101 101 LEU HD13 H 1 2.06 0.01 . 2 . . . . . . . . 5809 3
370 . 1 1 101 101 LEU HD21 H 1 1.95 0.01 . 2 . . . . . . . . 5809 3
371 . 1 1 101 101 LEU HD22 H 1 1.95 0.01 . 2 . . . . . . . . 5809 3
372 . 1 1 101 101 LEU HD23 H 1 1.95 0.01 . 2 . . . . . . . . 5809 3
373 . 1 1 102 102 SER H H 1 7.75 0.01 . 1 . . . . . . . . 5809 3
374 . 1 1 102 102 SER HA H 1 4.1 0.01 . 1 . . . . . . . . 5809 3
375 . 1 1 102 102 SER HB2 H 1 3.62 0.01 . 2 . . . . . . . . 5809 3
376 . 1 1 102 102 SER HB3 H 1 3.32 0.01 . 2 . . . . . . . . 5809 3
377 . 1 1 103 103 HIS H H 1 7.86 0.01 . 1 . . . . . . . . 5809 3
378 . 1 1 103 103 HIS HA H 1 4.12 0.01 . 1 . . . . . . . . 5809 3
379 . 1 1 103 103 HIS HB2 H 1 2.78 0.01 . 2 . . . . . . . . 5809 3
380 . 1 1 103 103 HIS HB3 H 1 2.4 0.01 . 2 . . . . . . . . 5809 3
381 . 1 1 103 103 HIS HD2 H 1 7.25 0.01 . 1 . . . . . . . . 5809 3
382 . 1 1 128 128 PHE H H 1 8.98 0.01 . 1 . . . . . . . . 5809 3
383 . 1 1 128 128 PHE HA H 1 3.64 0.01 . 1 . . . . . . . . 5809 3
384 . 1 1 128 128 PHE HB2 H 1 3.18 0.01 . 2 . . . . . . . . 5809 3
385 . 1 1 128 128 PHE HB3 H 1 2.77 0.01 . 2 . . . . . . . . 5809 3
386 . 1 1 128 128 PHE HD1 H 1 6.88 0.01 . 1 . . . . . . . . 5809 3
387 . 1 1 128 128 PHE HE2 H 1 6.57 0.01 . 1 . . . . . . . . 5809 3
388 . 1 1 129 129 LEU H H 1 8.52 0.01 . 1 . . . . . . . . 5809 3
389 . 1 1 129 129 LEU HA H 1 3.93 0.01 . 1 . . . . . . . . 5809 3
390 . 1 1 130 130 ALA H H 1 7.9 0.01 . 1 . . . . . . . . 5809 3
391 . 1 1 130 130 ALA HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 3
392 . 1 1 131 131 SER H H 1 7.88 0.01 . 1 . . . . . . . . 5809 3
393 . 1 1 131 131 SER HA H 1 4.14 0.01 . 1 . . . . . . . . 5809 3
394 . 1 1 131 131 SER HB2 H 1 3.81 0.01 . 1 . . . . . . . . 5809 3
395 . 1 1 131 131 SER HB3 H 1 3.41 0.01 . 1 . . . . . . . . 5809 3
396 . 1 1 132 132 VAL H H 1 8.01 0.01 . 1 . . . . . . . . 5809 3
397 . 1 1 132 132 VAL HA H 1 3 0.01 . 1 . . . . . . . . 5809 3
398 . 1 1 132 132 VAL HB H 1 1.75 0.01 . 1 . . . . . . . . 5809 3
399 . 1 1 132 132 VAL HG11 H 1 0.04 0.01 . 1 . . . . . . . . 5809 3
400 . 1 1 132 132 VAL HG12 H 1 0.04 0.01 . 1 . . . . . . . . 5809 3
401 . 1 1 132 132 VAL HG13 H 1 0.04 0.01 . 1 . . . . . . . . 5809 3
402 . 1 1 132 132 VAL HG21 H 1 0.54 0.01 . 1 . . . . . . . . 5809 3
403 . 1 1 132 132 VAL HG22 H 1 0.54 0.01 . 1 . . . . . . . . 5809 3
404 . 1 1 132 132 VAL HG23 H 1 0.54 0.01 . 1 . . . . . . . . 5809 3
405 . 1 1 133 133 SER H H 1 7.2 0.01 . 1 . . . . . . . . 5809 3
406 . 1 1 133 133 SER HA H 1 3.92 0.01 . 1 . . . . . . . . 5809 3
407 . 1 1 133 133 SER HB2 H 1 3.55 0.01 . 2 . . . . . . . . 5809 3
408 . 1 1 133 133 SER HB3 H 1 3.15 0.01 . 2 . . . . . . . . 5809 3
409 . 1 1 134 134 THR H H 1 8.01 0.01 . 1 . . . . . . . . 5809 3
410 . 1 1 134 134 THR HA H 1 3.71 0.01 . 1 . . . . . . . . 5809 3
411 . 1 1 134 134 THR HB H 1 4.04 0.01 . 1 . . . . . . . . 5809 3
412 . 1 1 134 134 THR HG21 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3
413 . 1 1 134 134 THR HG22 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3
414 . 1 1 134 134 THR HG23 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3
415 . 1 1 135 135 VAL H H 1 7.8 0.01 . 1 . . . . . . . . 5809 3
416 . 1 1 135 135 VAL HA H 1 4.21 0.01 . 1 . . . . . . . . 5809 3
417 . 1 1 135 135 VAL HB H 1 2.3 0.01 . 1 . . . . . . . . 5809 3
418 . 1 1 135 135 VAL HG11 H 1 1.45 0.01 . 2 . . . . . . . . 5809 3
419 . 1 1 135 135 VAL HG12 H 1 1.45 0.01 . 2 . . . . . . . . 5809 3
420 . 1 1 135 135 VAL HG13 H 1 1.45 0.01 . 2 . . . . . . . . 5809 3
421 . 1 1 135 135 VAL HG21 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3
422 . 1 1 135 135 VAL HG22 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3
423 . 1 1 135 135 VAL HG23 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3
424 . 1 1 136 136 LEU H H 1 8.25 0.01 . 1 . . . . . . . . 5809 3
425 . 1 1 136 136 LEU HA H 1 5.05 0.01 . 1 . . . . . . . . 5809 3
426 . 1 1 136 136 LEU HB2 H 1 3.2 0.01 . 2 . . . . . . . . 5809 3
427 . 1 1 136 136 LEU HB3 H 1 0.91 0.01 . 2 . . . . . . . . 5809 3
428 . 1 1 136 136 LEU HG H 1 1.7 0.01 . 1 . . . . . . . . 5809 3
429 . 1 1 136 136 LEU HD11 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3
430 . 1 1 136 136 LEU HD12 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3
431 . 1 1 136 136 LEU HD13 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3
432 . 1 1 136 136 LEU HD21 H 1 2.3 0.01 . 1 . . . . . . . . 5809 3
433 . 1 1 136 136 LEU HD22 H 1 2.3 0.01 . 1 . . . . . . . . 5809 3
434 . 1 1 136 136 LEU HD23 H 1 2.3 0.01 . 1 . . . . . . . . 5809 3
435 . 1 1 137 137 THR H H 1 8.73 0.01 . 1 . . . . . . . . 5809 3
436 . 1 1 137 137 THR HA H 1 4.98 0.01 . 1 . . . . . . . . 5809 3
437 . 1 1 137 137 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . 5809 3
438 . 1 1 137 137 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . 5809 3
439 . 1 1 137 137 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . 5809 3
440 . 1 1 138 138 SER H H 1 7.78 0.01 . 1 . . . . . . . . 5809 3
441 . 1 1 138 138 SER HA H 1 4.4 0.01 . 1 . . . . . . . . 5809 3
442 . 1 1 138 138 SER HB2 H 1 4.1 0.01 . 1 . . . . . . . . 5809 3
443 . 1 1 138 138 SER HB3 H 1 4.1 0.01 . 1 . . . . . . . . 5809 3
444 . 1 1 139 139 LYS H H 1 8.5 0.01 . 1 . . . . . . . . 5809 3
445 . 1 1 140 140 TYR H H 1 8.2 0.01 . 1 . . . . . . . . 5809 3
446 . 1 1 140 140 TYR HA H 1 4.33 0.01 . 1 . . . . . . . . 5809 3
447 . 1 1 140 140 TYR HB2 H 1 3.25 0.01 . 2 . . . . . . . . 5809 3
448 . 1 1 140 140 TYR HB3 H 1 2.85 0.01 . 2 . . . . . . . . 5809 3
449 . 1 1 140 140 TYR HD1 H 1 7.47 0.01 . 1 . . . . . . . . 5809 3
450 . 1 1 140 140 TYR HE2 H 1 7.03 0.01 . 1 . . . . . . . . 5809 3
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 164 5809 3
1 165 5809 3
1 166 5809 3
1 167 5809 3
1 168 5809 3
1 169 5809 3
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_shift_set_4
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_4
_Assigned_chem_shift_list.Entry_ID 5809
_Assigned_chem_shift_list.ID 4
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 $sample1 . 5809 4
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 . 4 3 1 1 HEM_ox 1HMB H 1 16.15 0.2 . 1 . . . . . . . . 5809 4
2 . 4 3 1 1 HEM_ox 2HMB H 1 16.15 0.2 . 1 . . . . . . . . 5809 4
3 . 4 3 1 1 HEM_ox 3HMB H 1 16.15 0.2 . 1 . . . . . . . . 5809 4
4 . 4 3 1 1 HEM_ox 1HMC H 1 8.17 0.2 . 1 . . . . . . . . 5809 4
5 . 4 3 1 1 HEM_ox 2HMC H 1 8.17 0.2 . 1 . . . . . . . . 5809 4
6 . 4 3 1 1 HEM_ox 3HMC H 1 8.17 0.2 . 1 . . . . . . . . 5809 4
7 . 4 3 1 1 HEM_ox 1HMD H 1 21.83 0.2 . 1 . . . . . . . . 5809 4
8 . 4 3 1 1 HEM_ox 2HMD H 1 21.83 0.2 . 1 . . . . . . . . 5809 4
9 . 4 3 1 1 HEM_ox 3HMD H 1 21.83 0.2 . 1 . . . . . . . . 5809 4
10 . 4 3 1 1 HEM_ox 1HMA H 1 8.75 0.2 . 1 . . . . . . . . 5809 4
11 . 4 3 1 1 HEM_ox 2HMA H 1 8.75 0.2 . 1 . . . . . . . . 5809 4
12 . 4 3 1 1 HEM_ox 3HMA H 1 8.75 0.2 . 1 . . . . . . . . 5809 4
13 . 4 3 1 1 HEM_ox HAB H 1 13.96 0.2 . 1 . . . . . . . . 5809 4
14 . 4 3 1 1 HEM_ox 1HBB H 1 -3.18 0.2 . 1 . . . . . . . . 5809 4
15 . 4 3 1 1 HEM_ox 2HBB H 1 -2.9 0.2 . 1 . . . . . . . . 5809 4
16 . 4 3 1 1 HEM_ox HAC H 1 7.3 0.2 . 1 . . . . . . . . 5809 4
17 . 4 3 1 1 HEM_ox 1HBC H 1 -0.13 0.2 . 1 . . . . . . . . 5809 4
18 . 4 3 1 1 HEM_ox 2HBC H 1 0.84 0.2 . 1 . . . . . . . . 5809 4
19 . 4 3 1 1 HEM_ox 1HAD H 1 12.63 0.2 . 1 . . . . . . . . 5809 4
20 . 4 3 1 1 HEM_ox 2HAD H 1 11.29 0.2 . 1 . . . . . . . . 5809 4
21 . 4 3 1 1 HEM_ox 1HBD H 1 -0.25 0.2 . 1 . . . . . . . . 5809 4
22 . 4 3 1 1 HEM_ox 2HBD H 1 -1.93 0.2 . 1 . . . . . . . . 5809 4
23 . 4 3 1 1 HEM_ox 1HAA H 1 1.62 0.2 . 1 . . . . . . . . 5809 4
24 . 4 3 1 1 HEM_ox 2HAA H 1 2.65 0.2 . 1 . . . . . . . . 5809 4
25 . 4 3 1 1 HEM_ox 1HBA H 1 -0.7 0.2 . 1 . . . . . . . . 5809 4
26 . 4 3 1 1 HEM_ox 2HBA H 1 -0.62 0.2 . 1 . . . . . . . . 5809 4
27 . 4 3 1 1 HEM_ox HHC H 1 1.81 0.4 . 1 . . . . . . . . 5809 4
28 . 4 3 1 1 HEM_ox HHD H 1 3.48 0.4 . 1 . . . . . . . . 5809 4
29 . 4 3 1 1 HEM_ox HHA H 1 3.52 0.4 . 1 . . . . . . . . 5809 4
30 . 4 3 1 1 HEM_ox HHB H 1 1.66 0.4 . 1 . . . . . . . . 5809 4
stop_
save_