###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_one
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one
_Assigned_chem_shift_list.Entry_ID 4435
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions
_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 $sample_one . 4435 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 1 1 VAL HA H 1 2.69 0.01 . 1 . . . . . . . . 4435 1
2 . 1 1 1 1 VAL HB H 1 0.42 0.01 . 1 . . . . . . . . 4435 1
3 . 1 1 1 1 VAL HG11 H 1 -1.00 0.01 . 2 . . . . . . . . 4435 1
4 . 1 1 1 1 VAL HG12 H 1 -1.00 0.01 . 2 . . . . . . . . 4435 1
5 . 1 1 1 1 VAL HG13 H 1 -1.00 0.01 . 2 . . . . . . . . 4435 1
6 . 1 1 1 1 VAL HG21 H 1 -0.61 0.01 . 2 . . . . . . . . 4435 1
7 . 1 1 1 1 VAL HG22 H 1 -0.61 0.01 . 2 . . . . . . . . 4435 1
8 . 1 1 1 1 VAL HG23 H 1 -0.61 0.01 . 2 . . . . . . . . 4435 1
9 . 1 1 2 2 ASP H H 1 7.17 0.01 . 1 . . . . . . . . 4435 1
10 . 1 1 2 2 ASP HA H 1 3.43 0.01 . 1 . . . . . . . . 4435 1
11 . 1 1 2 2 ASP HB2 H 1 1.47 0.01 . 1 . . . . . . . . 4435 1
12 . 1 1 2 2 ASP HB3 H 1 1.70 0.01 . 1 . . . . . . . . 4435 1
13 . 1 1 3 3 VAL H H 1 6.72 0.01 . 1 . . . . . . . . 4435 1
14 . 1 1 3 3 VAL HA H 1 -1.21 0.01 . 1 . . . . . . . . 4435 1
15 . 1 1 3 3 VAL HB H 1 1.14 0.01 . 1 . . . . . . . . 4435 1
16 . 1 1 3 3 VAL HG11 H 1 0.00 0.01 . 2 . . . . . . . . 4435 1
17 . 1 1 3 3 VAL HG12 H 1 0.00 0.01 . 2 . . . . . . . . 4435 1
18 . 1 1 3 3 VAL HG13 H 1 0.00 0.01 . 2 . . . . . . . . 4435 1
19 . 1 1 3 3 VAL HG21 H 1 -0.38 0.01 . 2 . . . . . . . . 4435 1
20 . 1 1 3 3 VAL HG22 H 1 -0.38 0.01 . 2 . . . . . . . . 4435 1
21 . 1 1 3 3 VAL HG23 H 1 -0.38 0.01 . 2 . . . . . . . . 4435 1
22 . 1 1 4 4 PRO HA H 1 4.86 0.01 . 1 . . . . . . . . 4435 1
23 . 1 1 4 4 PRO HB2 H 1 3.11 0.01 . 2 . . . . . . . . 4435 1
24 . 1 1 4 4 PRO HB3 H 1 2.74 0.01 . 2 . . . . . . . . 4435 1
25 . 1 1 4 4 PRO HG2 H 1 1.95 0.01 . 2 . . . . . . . . 4435 1
26 . 1 1 4 4 PRO HG3 H 1 1.63 0.01 . 2 . . . . . . . . 4435 1
27 . 1 1 4 4 PRO HD2 H 1 1.33 0.01 . 2 . . . . . . . . 4435 1
28 . 1 1 4 4 PRO HD3 H 1 4.05 0.01 . 2 . . . . . . . . 4435 1
29 . 1 1 5 5 ALA H H 1 8.55 0.01 . 1 . . . . . . . . 4435 1
30 . 1 1 5 5 ALA HA H 1 4.87 0.01 . 1 . . . . . . . . 4435 1
31 . 1 1 5 5 ALA HB1 H 1 1.86 0.01 . 1 . . . . . . . . 4435 1
32 . 1 1 5 5 ALA HB2 H 1 1.86 0.01 . 1 . . . . . . . . 4435 1
33 . 1 1 5 5 ALA HB3 H 1 1.86 0.01 . 1 . . . . . . . . 4435 1
34 . 1 1 6 6 ASP H H 1 9.50 0.01 . 1 . . . . . . . . 4435 1
35 . 1 1 6 6 ASP HA H 1 6.24 0.01 . 1 . . . . . . . . 4435 1
36 . 1 1 6 6 ASP HB2 H 1 3.42 0.01 . 2 . . . . . . . . 4435 1
37 . 1 1 6 6 ASP HB3 H 1 3.11 0.01 . 2 . . . . . . . . 4435 1
38 . 1 1 7 7 GLY H H 1 9.01 0.01 . 1 . . . . . . . . 4435 1
39 . 1 1 7 7 GLY HA2 H 1 4.29 0.01 . 1 . . . . . . . . 4435 1
40 . 1 1 7 7 GLY HA3 H 1 3.52 0.01 . 1 . . . . . . . . 4435 1
41 . 1 1 8 8 ALA H H 1 7.64 0.01 . 1 . . . . . . . . 4435 1
42 . 1 1 8 8 ALA HA H 1 4.43 0.01 . 1 . . . . . . . . 4435 1
43 . 1 1 8 8 ALA HB1 H 1 2.03 0.01 . 1 . . . . . . . . 4435 1
44 . 1 1 8 8 ALA HB2 H 1 2.03 0.01 . 1 . . . . . . . . 4435 1
45 . 1 1 8 8 ALA HB3 H 1 2.03 0.01 . 1 . . . . . . . . 4435 1
46 . 1 1 9 9 LYS H H 1 8.49 0.01 . 1 . . . . . . . . 4435 1
47 . 1 1 9 9 LYS HA H 1 4.03 0.01 . 1 . . . . . . . . 4435 1
48 . 1 1 9 9 LYS HB2 H 1 1.63 0.01 . 1 . . . . . . . . 4435 1
49 . 1 1 9 9 LYS HB3 H 1 1.63 0.01 . 1 . . . . . . . . 4435 1
50 . 1 1 9 9 LYS HG2 H 1 1.01 0.01 . 1 . . . . . . . . 4435 1
51 . 1 1 9 9 LYS HG3 H 1 1.01 0.01 . 1 . . . . . . . . 4435 1
52 . 1 1 9 9 LYS HD2 H 1 1.60 0.01 . 2 . . . . . . . . 4435 1
53 . 1 1 9 9 LYS HD3 H 1 1.34 0.01 . 2 . . . . . . . . 4435 1
54 . 1 1 9 9 LYS HE2 H 1 2.93 0.01 . 1 . . . . . . . . 4435 1
55 . 1 1 9 9 LYS HE3 H 1 2.93 0.01 . 1 . . . . . . . . 4435 1
56 . 1 1 10 10 ILE H H 1 8.82 0.01 . 1 . . . . . . . . 4435 1
57 . 1 1 10 10 ILE HA H 1 2.95 0.01 . 1 . . . . . . . . 4435 1
58 . 1 1 10 10 ILE HB H 1 0.70 0.01 . 1 . . . . . . . . 4435 1
59 . 1 1 10 10 ILE HG21 H 1 -0.10 0.01 . 1 . . . . . . . . 4435 1
60 . 1 1 10 10 ILE HG22 H 1 -0.10 0.01 . 1 . . . . . . . . 4435 1
61 . 1 1 10 10 ILE HG23 H 1 -0.10 0.01 . 1 . . . . . . . . 4435 1
62 . 1 1 10 10 ILE HG12 H 1 0.38 0.01 . 2 . . . . . . . . 4435 1
63 . 1 1 10 10 ILE HG13 H 1 -0.21 0.01 . 2 . . . . . . . . 4435 1
64 . 1 1 10 10 ILE HD11 H 1 -1.23 0.01 . 1 . . . . . . . . 4435 1
65 . 1 1 10 10 ILE HD12 H 1 -1.23 0.01 . 1 . . . . . . . . 4435 1
66 . 1 1 10 10 ILE HD13 H 1 -1.23 0.01 . 1 . . . . . . . . 4435 1
67 . 1 1 11 11 ASP H H 1 7.36 0.01 . 1 . . . . . . . . 4435 1
68 . 1 1 11 11 ASP HA H 1 4.93 0.01 . 1 . . . . . . . . 4435 1
69 . 1 1 11 11 ASP HB2 H 1 2.10 0.01 . 1 . . . . . . . . 4435 1
70 . 1 1 11 11 ASP HB3 H 1 2.33 0.01 . 1 . . . . . . . . 4435 1
71 . 1 1 12 12 PHE H H 1 9.91 0.01 . 1 . . . . . . . . 4435 1
72 . 1 1 12 12 PHE HA H 1 4.65 0.01 . 1 . . . . . . . . 4435 1
73 . 1 1 12 12 PHE HB2 H 1 2.69 0.01 . 1 . . . . . . . . 4435 1
74 . 1 1 12 12 PHE HB3 H 1 3.34 0.01 . 1 . . . . . . . . 4435 1
75 . 1 1 12 12 PHE HD1 H 1 6.72 0.01 . 1 . . . . . . . . 4435 1
76 . 1 1 12 12 PHE HD2 H 1 6.72 0.01 . 1 . . . . . . . . 4435 1
77 . 1 1 12 12 PHE HE1 H 1 6.58 0.01 . 1 . . . . . . . . 4435 1
78 . 1 1 12 12 PHE HE2 H 1 6.58 0.01 . 1 . . . . . . . . 4435 1
79 . 1 1 12 12 PHE HZ H 1 6.84 0.01 . 1 . . . . . . . . 4435 1
80 . 1 1 13 13 ILE H H 1 9.98 0.01 . 1 . . . . . . . . 4435 1
81 . 1 1 13 13 ILE HA H 1 4.53 0.01 . 1 . . . . . . . . 4435 1
82 . 1 1 13 13 ILE HB H 1 2.67 0.01 . 1 . . . . . . . . 4435 1
83 . 1 1 13 13 ILE HG21 H 1 1.36 0.01 . 1 . . . . . . . . 4435 1
84 . 1 1 13 13 ILE HG22 H 1 1.36 0.01 . 1 . . . . . . . . 4435 1
85 . 1 1 13 13 ILE HG23 H 1 1.36 0.01 . 1 . . . . . . . . 4435 1
86 . 1 1 13 13 ILE HG12 H 1 2.01 0.01 . 2 . . . . . . . . 4435 1
87 . 1 1 13 13 ILE HG13 H 1 2.61 0.01 . 2 . . . . . . . . 4435 1
88 . 1 1 13 13 ILE HD11 H 1 2.35 0.01 . 1 . . . . . . . . 4435 1
89 . 1 1 13 13 ILE HD12 H 1 2.35 0.01 . 1 . . . . . . . . 4435 1
90 . 1 1 13 13 ILE HD13 H 1 2.35 0.01 . 1 . . . . . . . . 4435 1
91 . 1 1 14 14 ALA H H 1 9.31 0.01 . 1 . . . . . . . . 4435 1
92 . 1 1 14 14 ALA HA H 1 4.67 0.01 . 1 . . . . . . . . 4435 1
93 . 1 1 14 14 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . 4435 1
94 . 1 1 14 14 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . 4435 1
95 . 1 1 14 14 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4435 1
96 . 1 1 15 15 GLY H H 1 8.41 0.01 . 1 . . . . . . . . 4435 1
97 . 1 1 15 15 GLY HA2 H 1 4.21 0.01 . 2 . . . . . . . . 4435 1
98 . 1 1 15 15 GLY HA3 H 1 4.08 0.01 . 2 . . . . . . . . 4435 1
99 . 1 1 16 16 GLY H H 1 8.57 0.01 . 1 . . . . . . . . 4435 1
100 . 1 1 16 16 GLY HA2 H 1 4.08 0.01 . 2 . . . . . . . . 4435 1
101 . 1 1 16 16 GLY HA3 H 1 3.77 0.01 . 2 . . . . . . . . 4435 1
102 . 1 1 17 17 GLU H H 1 7.82 0.01 . 1 . . . . . . . . 4435 1
103 . 1 1 17 17 GLU HA H 1 4.09 0.01 . 1 . . . . . . . . 4435 1
104 . 1 1 17 17 GLU HB2 H 1 2.04 0.01 . 1 . . . . . . . . 4435 1
105 . 1 1 17 17 GLU HB3 H 1 2.04 0.01 . 1 . . . . . . . . 4435 1
106 . 1 1 17 17 GLU HG2 H 1 2.90 0.01 . 1 . . . . . . . . 4435 1
107 . 1 1 17 17 GLU HG3 H 1 2.90 0.01 . 1 . . . . . . . . 4435 1
108 . 1 1 18 18 LYS H H 1 7.82 0.01 . 1 . . . . . . . . 4435 1
109 . 1 1 18 18 LYS HA H 1 4.53 0.01 . 1 . . . . . . . . 4435 1
110 . 1 1 18 18 LYS HB2 H 1 1.87 0.01 . 1 . . . . . . . . 4435 1
111 . 1 1 18 18 LYS HB3 H 1 1.87 0.01 . 1 . . . . . . . . 4435 1
112 . 1 1 18 18 LYS HG2 H 1 1.53 0.01 . 1 . . . . . . . . 4435 1
113 . 1 1 18 18 LYS HG3 H 1 1.53 0.01 . 1 . . . . . . . . 4435 1
114 . 1 1 18 18 LYS HD2 H 1 1.31 0.01 . 1 . . . . . . . . 4435 1
115 . 1 1 18 18 LYS HD3 H 1 1.31 0.01 . 1 . . . . . . . . 4435 1
116 . 1 1 18 18 LYS HE2 H 1 2.95 0.01 . 1 . . . . . . . . 4435 1
117 . 1 1 18 18 LYS HE3 H 1 2.95 0.01 . 1 . . . . . . . . 4435 1
118 . 1 1 19 19 ASN H H 1 7.55 0.01 . 1 . . . . . . . . 4435 1
119 . 1 1 19 19 ASN HA H 1 4.53 0.01 . 1 . . . . . . . . 4435 1
120 . 1 1 19 19 ASN HB2 H 1 2.71 0.01 . 1 . . . . . . . . 4435 1
121 . 1 1 19 19 ASN HB3 H 1 3.21 0.01 . 1 . . . . . . . . 4435 1
122 . 1 1 19 19 ASN HD21 H 1 7.92 0.01 . 1 . . . . . . . . 4435 1
123 . 1 1 19 19 ASN HD22 H 1 8.76 0.01 . 1 . . . . . . . . 4435 1
124 . 1 1 20 20 LEU H H 1 10.15 0.01 . 1 . . . . . . . . 4435 1
125 . 1 1 20 20 LEU HA H 1 5.50 0.01 . 1 . . . . . . . . 4435 1
126 . 1 1 20 20 LEU HB2 H 1 2.70 0.01 . 1 . . . . . . . . 4435 1
127 . 1 1 20 20 LEU HB3 H 1 2.70 0.01 . 1 . . . . . . . . 4435 1
128 . 1 1 20 20 LEU HG H 1 2.02 0.01 . 1 . . . . . . . . 4435 1
129 . 1 1 20 20 LEU HD11 H 1 2.27 0.01 . 2 . . . . . . . . 4435 1
130 . 1 1 20 20 LEU HD12 H 1 2.27 0.01 . 2 . . . . . . . . 4435 1
131 . 1 1 20 20 LEU HD13 H 1 2.27 0.01 . 2 . . . . . . . . 4435 1
132 . 1 1 21 21 THR H H 1 9.09 0.01 . 1 . . . . . . . . 4435 1
133 . 1 1 21 21 THR HA H 1 4.54 0.01 . 1 . . . . . . . . 4435 1
134 . 1 1 21 21 THR HB H 1 3.88 0.01 . 1 . . . . . . . . 4435 1
135 . 1 1 21 21 THR HG21 H 1 0.99 0.01 . 1 . . . . . . . . 4435 1
136 . 1 1 21 21 THR HG22 H 1 0.99 0.01 . 1 . . . . . . . . 4435 1
137 . 1 1 21 21 THR HG23 H 1 0.99 0.01 . 1 . . . . . . . . 4435 1
138 . 1 1 22 22 VAL H H 1 7.76 0.01 . 1 . . . . . . . . 4435 1
139 . 1 1 22 22 VAL HA H 1 4.42 0.01 . 1 . . . . . . . . 4435 1
140 . 1 1 22 22 VAL HB H 1 -0.54 0.01 . 1 . . . . . . . . 4435 1
141 . 1 1 22 22 VAL HG11 H 1 -1.06 0.01 . 1 . . . . . . . . 4435 1
142 . 1 1 22 22 VAL HG12 H 1 -1.06 0.01 . 1 . . . . . . . . 4435 1
143 . 1 1 22 22 VAL HG13 H 1 -1.06 0.01 . 1 . . . . . . . . 4435 1
144 . 1 1 22 22 VAL HG21 H 1 -1.75 0.01 . 1 . . . . . . . . 4435 1
145 . 1 1 22 22 VAL HG22 H 1 -1.75 0.01 . 1 . . . . . . . . 4435 1
146 . 1 1 22 22 VAL HG23 H 1 -1.75 0.01 . 1 . . . . . . . . 4435 1
147 . 1 1 23 23 VAL H H 1 7.99 0.01 . 1 . . . . . . . . 4435 1
148 . 1 1 23 23 VAL HA H 1 4.08 0.01 . 1 . . . . . . . . 4435 1
149 . 1 1 23 23 VAL HB H 1 1.50 0.01 . 1 . . . . . . . . 4435 1
150 . 1 1 23 23 VAL HG11 H 1 0.50 0.01 . 1 . . . . . . . . 4435 1
151 . 1 1 23 23 VAL HG12 H 1 0.50 0.01 . 1 . . . . . . . . 4435 1
152 . 1 1 23 23 VAL HG13 H 1 0.50 0.01 . 1 . . . . . . . . 4435 1
153 . 1 1 23 23 VAL HG21 H 1 0.71 0.01 . 1 . . . . . . . . 4435 1
154 . 1 1 23 23 VAL HG22 H 1 0.71 0.01 . 1 . . . . . . . . 4435 1
155 . 1 1 23 23 VAL HG23 H 1 0.71 0.01 . 1 . . . . . . . . 4435 1
156 . 1 1 24 24 PHE H H 1 9.12 0.01 . 1 . . . . . . . . 4435 1
157 . 1 1 24 24 PHE HA H 1 3.81 0.01 . 1 . . . . . . . . 4435 1
158 . 1 1 24 24 PHE HB2 H 1 2.13 0.01 . 2 . . . . . . . . 4435 1
159 . 1 1 24 24 PHE HB3 H 1 1.21 0.01 . 2 . . . . . . . . 4435 1
160 . 1 1 24 24 PHE HD1 H 1 7.46 0.01 . 2 . . . . . . . . 4435 1
161 . 1 1 24 24 PHE HD2 H 1 6.77 0.01 . 2 . . . . . . . . 4435 1
162 . 1 1 24 24 PHE HE1 H 1 7.53 0.01 . 2 . . . . . . . . 4435 1
163 . 1 1 24 24 PHE HE2 H 1 6.81 0.01 . 2 . . . . . . . . 4435 1
164 . 1 1 25 25 ASN H H 1 9.24 0.01 . 1 . . . . . . . . 4435 1
165 . 1 1 25 25 ASN HA H 1 6.21 0.01 . 1 . . . . . . . . 4435 1
166 . 1 1 25 25 ASN HB2 H 1 3.00 0.01 . 2 . . . . . . . . 4435 1
167 . 1 1 25 25 ASN HB3 H 1 2.92 0.01 . 2 . . . . . . . . 4435 1
168 . 1 1 25 25 ASN HD21 H 1 7.94 0.01 . 1 . . . . . . . . 4435 1
169 . 1 1 25 25 ASN HD22 H 1 5.96 0.01 . 1 . . . . . . . . 4435 1
170 . 1 1 26 26 HIS H H 1 11.67 0.01 . 1 . . . . . . . . 4435 1
171 . 1 1 26 26 HIS HA H 1 8.67 0.01 . 1 . . . . . . . . 4435 1
172 . 1 1 26 26 HIS HB2 H 1 10.94 0.01 . 1 . . . . . . . . 4435 1
173 . 1 1 26 26 HIS HB3 H 1 8.66 0.01 . 1 . . . . . . . . 4435 1
174 . 1 1 27 27 SER H H 1 11.62 0.01 . 1 . . . . . . . . 4435 1
175 . 1 1 27 27 SER HA H 1 5.48 0.01 . 1 . . . . . . . . 4435 1
176 . 1 1 27 27 SER HB2 H 1 4.48 0.01 . 1 . . . . . . . . 4435 1
177 . 1 1 27 27 SER HB3 H 1 4.91 0.01 . 1 . . . . . . . . 4435 1
178 . 1 1 28 28 THR H H 1 7.96 0.01 . 1 . . . . . . . . 4435 1
179 . 1 1 28 28 THR HA H 1 4.54 0.01 . 1 . . . . . . . . 4435 1
180 . 1 1 28 28 THR HB H 1 2.98 0.01 . 1 . . . . . . . . 4435 1
181 . 1 1 28 28 THR HG21 H 1 -0.02 0.01 . 1 . . . . . . . . 4435 1
182 . 1 1 28 28 THR HG22 H 1 -0.02 0.01 . 1 . . . . . . . . 4435 1
183 . 1 1 28 28 THR HG23 H 1 -0.02 0.01 . 1 . . . . . . . . 4435 1
184 . 1 1 29 29 HIS H H 1 10.28 0.01 . 1 . . . . . . . . 4435 1
185 . 1 1 29 29 HIS HA H 1 7.42 0.01 . 1 . . . . . . . . 4435 1
186 . 1 1 29 29 HIS HB2 H 1 10.15 0.01 . 2 . . . . . . . . 4435 1
187 . 1 1 29 29 HIS HB3 H 1 9.17 0.01 . 2 . . . . . . . . 4435 1
188 . 1 1 30 30 LYS H H 1 8.53 0.01 . 1 . . . . . . . . 4435 1
189 . 1 1 30 30 LYS HA H 1 5.50 0.01 . 1 . . . . . . . . 4435 1
190 . 1 1 30 30 LYS HB2 H 1 2.80 0.01 . 1 . . . . . . . . 4435 1
191 . 1 1 30 30 LYS HB3 H 1 2.80 0.01 . 1 . . . . . . . . 4435 1
192 . 1 1 30 30 LYS HG2 H 1 2.70 0.01 . 2 . . . . . . . . 4435 1
193 . 1 1 30 30 LYS HG3 H 1 2.02 0.01 . 2 . . . . . . . . 4435 1
194 . 1 1 30 30 LYS HD2 H 1 2.18 0.01 . 1 . . . . . . . . 4435 1
195 . 1 1 30 30 LYS HD3 H 1 2.18 0.01 . 1 . . . . . . . . 4435 1
196 . 1 1 30 30 LYS HE2 H 1 3.37 0.01 . 1 . . . . . . . . 4435 1
197 . 1 1 30 30 LYS HE3 H 1 3.37 0.01 . 1 . . . . . . . . 4435 1
198 . 1 1 31 31 ASP H H 1 9.36 0.01 . 1 . . . . . . . . 4435 1
199 . 1 1 31 31 ASP HA H 1 5.11 0.01 . 1 . . . . . . . . 4435 1
200 . 1 1 31 31 ASP HB2 H 1 3.16 0.01 . 1 . . . . . . . . 4435 1
201 . 1 1 31 31 ASP HB3 H 1 2.94 0.01 . 1 . . . . . . . . 4435 1
202 . 1 1 32 32 VAL H H 1 8.54 0.01 . 1 . . . . . . . . 4435 1
203 . 1 1 32 32 VAL HA H 1 4.12 0.01 . 1 . . . . . . . . 4435 1
204 . 1 1 32 32 VAL HB H 1 2.78 0.01 . 1 . . . . . . . . 4435 1
205 . 1 1 32 32 VAL HG11 H 1 0.37 0.01 . 1 . . . . . . . . 4435 1
206 . 1 1 32 32 VAL HG12 H 1 0.37 0.01 . 1 . . . . . . . . 4435 1
207 . 1 1 32 32 VAL HG13 H 1 0.37 0.01 . 1 . . . . . . . . 4435 1
208 . 1 1 32 32 VAL HG21 H 1 0.61 0.01 . 1 . . . . . . . . 4435 1
209 . 1 1 32 32 VAL HG22 H 1 0.61 0.01 . 1 . . . . . . . . 4435 1
210 . 1 1 32 32 VAL HG23 H 1 0.61 0.01 . 1 . . . . . . . . 4435 1
211 . 1 1 33 33 LYS H H 1 8.64 0.01 . 1 . . . . . . . . 4435 1
212 . 1 1 33 33 LYS HA H 1 4.54 0.01 . 1 . . . . . . . . 4435 1
213 . 1 1 33 33 LYS HB2 H 1 1.89 0.01 . 1 . . . . . . . . 4435 1
214 . 1 1 33 33 LYS HB3 H 1 2.12 0.01 . 1 . . . . . . . . 4435 1
215 . 1 1 33 33 LYS HG2 H 1 1.75 0.01 . 1 . . . . . . . . 4435 1
216 . 1 1 33 33 LYS HG3 H 1 1.75 0.01 . 1 . . . . . . . . 4435 1
217 . 1 1 33 33 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . 4435 1
218 . 1 1 33 33 LYS HD3 H 1 1.68 0.01 . 1 . . . . . . . . 4435 1
219 . 1 1 33 33 LYS HE2 H 1 3.21 0.01 . 2 . . . . . . . . 4435 1
220 . 1 1 33 33 LYS HE3 H 1 3.20 0.01 . 2 . . . . . . . . 4435 1
221 . 1 1 34 34 CYS H H 1 8.43 0.01 . 1 . . . . . . . . 4435 1
222 . 1 1 34 34 CYS HA H 1 4.97 0.01 . 1 . . . . . . . . 4435 1
223 . 1 1 34 34 CYS HB2 H 1 2.98 0.01 . 2 . . . . . . . . 4435 1
224 . 1 1 34 34 CYS HB3 H 1 2.70 0.01 . 2 . . . . . . . . 4435 1
225 . 1 1 35 35 ASP H H 1 8.93 0.01 . 1 . . . . . . . . 4435 1
226 . 1 1 35 35 ASP HA H 1 5.77 0.01 . 1 . . . . . . . . 4435 1
227 . 1 1 35 35 ASP HB2 H 1 3.92 0.01 . 1 . . . . . . . . 4435 1
228 . 1 1 35 35 ASP HB3 H 1 3.35 0.01 . 1 . . . . . . . . 4435 1
229 . 1 1 36 36 ASP H H 1 8.11 0.01 . 1 . . . . . . . . 4435 1
230 . 1 1 36 36 ASP HA H 1 4.98 0.01 . 1 . . . . . . . . 4435 1
231 . 1 1 36 36 ASP HB2 H 1 1.58 0.01 . 1 . . . . . . . . 4435 1
232 . 1 1 36 36 ASP HB3 H 1 2.38 0.01 . 1 . . . . . . . . 4435 1
233 . 1 1 37 37 CYS H H 1 6.82 0.01 . 1 . . . . . . . . 4435 1
234 . 1 1 37 37 CYS HA H 1 2.29 0.01 . 1 . . . . . . . . 4435 1
235 . 1 1 37 37 CYS HB2 H 1 1.26 0.01 . 1 . . . . . . . . 4435 1
236 . 1 1 37 37 CYS HB3 H 1 -2.84 0.01 . 1 . . . . . . . . 4435 1
237 . 1 1 38 38 HIS H H 1 10.57 0.01 . 1 . . . . . . . . 4435 1
238 . 1 1 38 38 HIS HA H 1 6.65 0.01 . 1 . . . . . . . . 4435 1
239 . 1 1 38 38 HIS HB2 H 1 6.42 0.01 . 2 . . . . . . . . 4435 1
240 . 1 1 38 38 HIS HB3 H 1 12.95 0.01 . 2 . . . . . . . . 4435 1
241 . 1 1 39 39 HIS H H 1 11.22 0.01 . 1 . . . . . . . . 4435 1
242 . 1 1 39 39 HIS HA H 1 8.42 0.01 . 1 . . . . . . . . 4435 1
243 . 1 1 39 39 HIS HB2 H 1 9.24 0.01 . 2 . . . . . . . . 4435 1
244 . 1 1 39 39 HIS HB3 H 1 8.77 0.01 . 2 . . . . . . . . 4435 1
245 . 1 1 40 40 GLN H H 1 13.17 0.01 . 1 . . . . . . . . 4435 1
246 . 1 1 40 40 GLN HA H 1 7.43 0.01 . 1 . . . . . . . . 4435 1
247 . 1 1 40 40 GLN HB2 H 1 3.42 0.01 . 2 . . . . . . . . 4435 1
248 . 1 1 40 40 GLN HB3 H 1 4.05 0.01 . 2 . . . . . . . . 4435 1
249 . 1 1 40 40 GLN HG2 H 1 2.80 0.01 . 2 . . . . . . . . 4435 1
250 . 1 1 40 40 GLN HG3 H 1 2.17 0.01 . 2 . . . . . . . . 4435 1
251 . 1 1 41 41 PRO HA H 1 5.05 0.01 . 1 . . . . . . . . 4435 1
252 . 1 1 41 41 PRO HB2 H 1 2.32 0.01 . 1 . . . . . . . . 4435 1
253 . 1 1 41 41 PRO HB3 H 1 2.86 0.01 . 1 . . . . . . . . 4435 1
254 . 1 1 41 41 PRO HG2 H 1 2.68 0.01 . 2 . . . . . . . . 4435 1
255 . 1 1 41 41 PRO HG3 H 1 2.59 0.01 . 2 . . . . . . . . 4435 1
256 . 1 1 41 41 PRO HD2 H 1 5.62 0.01 . 2 . . . . . . . . 4435 1
257 . 1 1 41 41 PRO HD3 H 1 4.48 0.01 . 2 . . . . . . . . 4435 1
258 . 1 1 42 42 GLY H H 1 8.78 0.01 . 1 . . . . . . . . 4435 1
259 . 1 1 42 42 GLY HA2 H 1 4.82 0.01 . 2 . . . . . . . . 4435 1
260 . 1 1 42 42 GLY HA3 H 1 4.03 0.01 . 2 . . . . . . . . 4435 1
261 . 1 1 43 43 ASP H H 1 8.82 0.01 . 1 . . . . . . . . 4435 1
262 . 1 1 43 43 ASP HA H 1 2.85 0.01 . 1 . . . . . . . . 4435 1
263 . 1 1 44 44 LYS H H 1 8.65 0.01 . 1 . . . . . . . . 4435 1
264 . 1 1 44 44 LYS HA H 1 4.86 0.01 . 1 . . . . . . . . 4435 1
265 . 1 1 44 44 LYS HB2 H 1 2.44 0.01 . 2 . . . . . . . . 4435 1
266 . 1 1 44 44 LYS HB3 H 1 1.72 0.01 . 2 . . . . . . . . 4435 1
267 . 1 1 44 44 LYS HG2 H 1 1.86 0.01 . 2 . . . . . . . . 4435 1
268 . 1 1 44 44 LYS HG3 H 1 1.63 0.01 . 2 . . . . . . . . 4435 1
269 . 1 1 44 44 LYS HD2 H 1 1.59 0.01 . 1 . . . . . . . . 4435 1
270 . 1 1 44 44 LYS HD3 H 1 1.59 0.01 . 1 . . . . . . . . 4435 1
271 . 1 1 44 44 LYS HE2 H 1 3.11 0.01 . 1 . . . . . . . . 4435 1
272 . 1 1 44 44 LYS HE3 H 1 3.11 0.01 . 1 . . . . . . . . 4435 1
273 . 1 1 45 45 GLN H H 1 7.99 0.01 . 1 . . . . . . . . 4435 1
274 . 1 1 45 45 GLN HA H 1 5.30 0.01 . 1 . . . . . . . . 4435 1
275 . 1 1 45 45 GLN HB2 H 1 3.22 0.01 . 1 . . . . . . . . 4435 1
276 . 1 1 45 45 GLN HB3 H 1 2.34 0.01 . 1 . . . . . . . . 4435 1
277 . 1 1 45 45 GLN HG2 H 1 3.42 0.01 . 2 . . . . . . . . 4435 1
278 . 1 1 45 45 GLN HG3 H 1 2.36 0.01 . 2 . . . . . . . . 4435 1
279 . 1 1 45 45 GLN HE21 H 1 7.77 0.01 . 2 . . . . . . . . 4435 1
280 . 1 1 45 45 GLN HE22 H 1 8.46 0.01 . 2 . . . . . . . . 4435 1
281 . 1 1 46 46 TYR H H 1 9.43 0.01 . 1 . . . . . . . . 4435 1
282 . 1 1 46 46 TYR HA H 1 6.66 0.01 . 1 . . . . . . . . 4435 1
283 . 1 1 46 46 TYR HB2 H 1 2.66 0.01 . 1 . . . . . . . . 4435 1
284 . 1 1 46 46 TYR HB3 H 1 3.33 0.01 . 1 . . . . . . . . 4435 1
285 . 1 1 46 46 TYR HD1 H 1 6.33 0.01 . 1 . . . . . . . . 4435 1
286 . 1 1 46 46 TYR HD2 H 1 6.33 0.01 . 1 . . . . . . . . 4435 1
287 . 1 1 46 46 TYR HE1 H 1 5.29 0.01 . 1 . . . . . . . . 4435 1
288 . 1 1 46 46 TYR HE2 H 1 5.29 0.01 . 1 . . . . . . . . 4435 1
289 . 1 1 47 47 ALA H H 1 8.13 0.01 . 1 . . . . . . . . 4435 1
290 . 1 1 47 47 ALA HA H 1 4.85 0.01 . 1 . . . . . . . . 4435 1
291 . 1 1 47 47 ALA HB1 H 1 1.95 0.01 . 1 . . . . . . . . 4435 1
292 . 1 1 47 47 ALA HB2 H 1 1.95 0.01 . 1 . . . . . . . . 4435 1
293 . 1 1 47 47 ALA HB3 H 1 1.95 0.01 . 1 . . . . . . . . 4435 1
294 . 1 1 48 48 GLY H H 1 8.91 0.01 . 1 . . . . . . . . 4435 1
295 . 1 1 48 48 GLY HA2 H 1 4.18 0.01 . 1 . . . . . . . . 4435 1
296 . 1 1 48 48 GLY HA3 H 1 3.76 0.01 . 1 . . . . . . . . 4435 1
297 . 1 1 49 49 CYS H H 1 7.25 0.01 . 1 . . . . . . . . 4435 1
298 . 1 1 49 49 CYS HA H 1 3.10 0.01 . 1 . . . . . . . . 4435 1
299 . 1 1 49 49 CYS HB2 H 1 0.80 0.01 . 2 . . . . . . . . 4435 1
300 . 1 1 49 49 CYS HB3 H 1 0.68 0.01 . 2 . . . . . . . . 4435 1
301 . 1 1 50 50 THR H H 1 7.76 0.01 . 1 . . . . . . . . 4435 1
302 . 1 1 50 50 THR HA H 1 5.29 0.01 . 1 . . . . . . . . 4435 1
303 . 1 1 50 50 THR HB H 1 4.59 0.01 . 1 . . . . . . . . 4435 1
304 . 1 1 50 50 THR HG21 H 1 4.17 0.01 . 1 . . . . . . . . 4435 1
305 . 1 1 50 50 THR HG22 H 1 4.17 0.01 . 1 . . . . . . . . 4435 1
306 . 1 1 50 50 THR HG23 H 1 4.17 0.01 . 1 . . . . . . . . 4435 1
307 . 1 1 51 51 THR H H 1 7.39 0.01 . 1 . . . . . . . . 4435 1
308 . 1 1 51 51 THR HA H 1 4.21 0.01 . 1 . . . . . . . . 4435 1
309 . 1 1 51 51 THR HB H 1 4.45 0.01 . 1 . . . . . . . . 4435 1
310 . 1 1 51 51 THR HG21 H 1 1.62 0.01 . 1 . . . . . . . . 4435 1
311 . 1 1 51 51 THR HG22 H 1 1.62 0.01 . 1 . . . . . . . . 4435 1
312 . 1 1 51 51 THR HG23 H 1 1.62 0.01 . 1 . . . . . . . . 4435 1
313 . 1 1 51 51 THR HG1 H 1 6.36 0.01 . 1 . . . . . . . . 4435 1
314 . 1 1 52 52 ASP H H 1 8.51 0.01 . 1 . . . . . . . . 4435 1
315 . 1 1 52 52 ASP HA H 1 4.46 0.01 . 1 . . . . . . . . 4435 1
316 . 1 1 52 52 ASP HB2 H 1 2.78 0.01 . 2 . . . . . . . . 4435 1
317 . 1 1 52 52 ASP HB3 H 1 2.74 0.01 . 2 . . . . . . . . 4435 1
318 . 1 1 53 53 GLY H H 1 7.56 0.01 . 1 . . . . . . . . 4435 1
319 . 1 1 53 53 GLY HA2 H 1 4.12 0.01 . 1 . . . . . . . . 4435 1
320 . 1 1 53 53 GLY HA3 H 1 3.52 0.01 . 1 . . . . . . . . 4435 1
321 . 1 1 54 54 CYS H H 1 8.67 0.01 . 1 . . . . . . . . 4435 1
322 . 1 1 54 54 CYS HA H 1 3.30 0.01 . 1 . . . . . . . . 4435 1
323 . 1 1 54 54 CYS HB2 H 1 5.09 0.01 . 2 . . . . . . . . 4435 1
324 . 1 1 54 54 CYS HB3 H 1 4.18 0.01 . 2 . . . . . . . . 4435 1
325 . 1 1 55 55 HIS H H 1 12.44 0.01 . 1 . . . . . . . . 4435 1
326 . 1 1 55 55 HIS HA H 1 9.61 0.01 . 1 . . . . . . . . 4435 1
327 . 1 1 55 55 HIS HB2 H 1 8.24 0.01 . 1 . . . . . . . . 4435 1
328 . 1 1 55 55 HIS HB3 H 1 13.86 0.01 . 1 . . . . . . . . 4435 1
329 . 1 1 56 56 ASN H H 1 9.34 0.01 . 1 . . . . . . . . 4435 1
330 . 1 1 56 56 ASN HA H 1 5.38 0.01 . 1 . . . . . . . . 4435 1
331 . 1 1 56 56 ASN HB2 H 1 3.56 0.01 . 2 . . . . . . . . 4435 1
332 . 1 1 56 56 ASN HB3 H 1 3.30 0.01 . 2 . . . . . . . . 4435 1
333 . 1 1 56 56 ASN HD21 H 1 8.12 0.01 . 1 . . . . . . . . 4435 1
334 . 1 1 56 56 ASN HD22 H 1 7.19 0.01 . 1 . . . . . . . . 4435 1
335 . 1 1 57 57 ILE H H 1 9.74 0.01 . 1 . . . . . . . . 4435 1
336 . 1 1 57 57 ILE HA H 1 4.90 0.01 . 1 . . . . . . . . 4435 1
337 . 1 1 57 57 ILE HB H 1 2.68 0.01 . 1 . . . . . . . . 4435 1
338 . 1 1 57 57 ILE HG21 H 1 1.71 0.01 . 1 . . . . . . . . 4435 1
339 . 1 1 57 57 ILE HG22 H 1 1.71 0.01 . 1 . . . . . . . . 4435 1
340 . 1 1 57 57 ILE HG23 H 1 1.71 0.01 . 1 . . . . . . . . 4435 1
341 . 1 1 57 57 ILE HG12 H 1 2.08 0.01 . 1 . . . . . . . . 4435 1
342 . 1 1 57 57 ILE HG13 H 1 2.08 0.01 . 1 . . . . . . . . 4435 1
343 . 1 1 57 57 ILE HD11 H 1 1.27 0.01 . 1 . . . . . . . . 4435 1
344 . 1 1 57 57 ILE HD12 H 1 1.27 0.01 . 1 . . . . . . . . 4435 1
345 . 1 1 57 57 ILE HD13 H 1 1.27 0.01 . 1 . . . . . . . . 4435 1
346 . 1 1 58 58 LEU H H 1 9.66 0.01 . 1 . . . . . . . . 4435 1
347 . 1 1 58 58 LEU HA H 1 5.37 0.01 . 1 . . . . . . . . 4435 1
348 . 1 1 58 58 LEU HB2 H 1 2.30 0.01 . 2 . . . . . . . . 4435 1
349 . 1 1 58 58 LEU HB3 H 1 2.29 0.01 . 2 . . . . . . . . 4435 1
350 . 1 1 58 58 LEU HG H 1 2.36 0.01 . 1 . . . . . . . . 4435 1
351 . 1 1 58 58 LEU HD11 H 1 1.46 0.01 . 1 . . . . . . . . 4435 1
352 . 1 1 58 58 LEU HD12 H 1 1.46 0.01 . 1 . . . . . . . . 4435 1
353 . 1 1 58 58 LEU HD13 H 1 1.46 0.01 . 1 . . . . . . . . 4435 1
354 . 1 1 58 58 LEU HD21 H 1 1.36 0.01 . 1 . . . . . . . . 4435 1
355 . 1 1 58 58 LEU HD22 H 1 1.36 0.01 . 1 . . . . . . . . 4435 1
356 . 1 1 58 58 LEU HD23 H 1 1.36 0.01 . 1 . . . . . . . . 4435 1
357 . 1 1 59 59 ASP H H 1 7.66 0.01 . 1 . . . . . . . . 4435 1
358 . 1 1 59 59 ASP HA H 1 5.15 0.01 . 1 . . . . . . . . 4435 1
359 . 1 1 59 59 ASP HB2 H 1 3.12 0.01 . 1 . . . . . . . . 4435 1
360 . 1 1 59 59 ASP HB3 H 1 3.12 0.01 . 1 . . . . . . . . 4435 1
361 . 1 1 60 60 LYS H H 1 9.32 0.01 . 1 . . . . . . . . 4435 1
362 . 1 1 60 60 LYS HA H 1 4.82 0.01 . 1 . . . . . . . . 4435 1
363 . 1 1 60 60 LYS HB2 H 1 1.97 0.01 . 2 . . . . . . . . 4435 1
364 . 1 1 60 60 LYS HB3 H 1 1.96 0.01 . 2 . . . . . . . . 4435 1
365 . 1 1 60 60 LYS HG2 H 1 1.87 0.01 . 1 . . . . . . . . 4435 1
366 . 1 1 60 60 LYS HG3 H 1 1.87 0.01 . 1 . . . . . . . . 4435 1
367 . 1 1 60 60 LYS HD2 H 1 1.31 0.01 . 1 . . . . . . . . 4435 1
368 . 1 1 60 60 LYS HD3 H 1 1.31 0.01 . 1 . . . . . . . . 4435 1
369 . 1 1 61 61 ALA H H 1 8.81 0.01 . 1 . . . . . . . . 4435 1
370 . 1 1 61 61 ALA HA H 1 4.55 0.01 . 1 . . . . . . . . 4435 1
371 . 1 1 61 61 ALA HB1 H 1 1.59 0.01 . 1 . . . . . . . . 4435 1
372 . 1 1 61 61 ALA HB2 H 1 1.59 0.01 . 1 . . . . . . . . 4435 1
373 . 1 1 61 61 ALA HB3 H 1 1.59 0.01 . 1 . . . . . . . . 4435 1
374 . 1 1 62 62 ASP H H 1 8.11 0.01 . 1 . . . . . . . . 4435 1
375 . 1 1 62 62 ASP HA H 1 4.85 0.01 . 1 . . . . . . . . 4435 1
376 . 1 1 62 62 ASP HB2 H 1 3.51 0.01 . 1 . . . . . . . . 4435 1
377 . 1 1 62 62 ASP HB3 H 1 2.96 0.01 . 1 . . . . . . . . 4435 1
378 . 1 1 63 63 LYS H H 1 9.27 0.01 . 1 . . . . . . . . 4435 1
379 . 1 1 63 63 LYS HA H 1 5.16 0.01 . 1 . . . . . . . . 4435 1
380 . 1 1 63 63 LYS HB2 H 1 1.97 0.01 . 2 . . . . . . . . 4435 1
381 . 1 1 63 63 LYS HB3 H 1 1.94 0.01 . 2 . . . . . . . . 4435 1
382 . 1 1 63 63 LYS HG2 H 1 1.87 0.01 . 2 . . . . . . . . 4435 1
383 . 1 1 63 63 LYS HG3 H 1 1.83 0.01 . 2 . . . . . . . . 4435 1
384 . 1 1 63 63 LYS HD2 H 1 2.52 0.01 . 1 . . . . . . . . 4435 1
385 . 1 1 63 63 LYS HD3 H 1 2.52 0.01 . 1 . . . . . . . . 4435 1
386 . 1 1 63 63 LYS HE2 H 1 3.30 0.01 . 1 . . . . . . . . 4435 1
387 . 1 1 63 63 LYS HE3 H 1 3.30 0.01 . 1 . . . . . . . . 4435 1
388 . 1 1 64 64 SER H H 1 9.30 0.01 . 1 . . . . . . . . 4435 1
389 . 1 1 64 64 SER HA H 1 4.81 0.01 . 1 . . . . . . . . 4435 1
390 . 1 1 64 64 SER HB2 H 1 4.39 0.01 . 1 . . . . . . . . 4435 1
391 . 1 1 64 64 SER HB3 H 1 4.39 0.01 . 1 . . . . . . . . 4435 1
392 . 1 1 65 65 VAL H H 1 8.62 0.01 . 1 . . . . . . . . 4435 1
393 . 1 1 65 65 VAL HA H 1 4.38 0.01 . 1 . . . . . . . . 4435 1
394 . 1 1 65 65 VAL HB H 1 1.20 0.01 . 1 . . . . . . . . 4435 1
395 . 1 1 65 65 VAL HG11 H 1 -0.35 0.01 . 2 . . . . . . . . 4435 1
396 . 1 1 65 65 VAL HG12 H 1 -0.35 0.01 . 2 . . . . . . . . 4435 1
397 . 1 1 65 65 VAL HG13 H 1 -0.35 0.01 . 2 . . . . . . . . 4435 1
398 . 1 1 65 65 VAL HG21 H 1 -0.06 0.01 . 2 . . . . . . . . 4435 1
399 . 1 1 65 65 VAL HG22 H 1 -0.06 0.01 . 2 . . . . . . . . 4435 1
400 . 1 1 65 65 VAL HG23 H 1 -0.06 0.01 . 2 . . . . . . . . 4435 1
401 . 1 1 66 66 ASN H H 1 8.24 0.01 . 1 . . . . . . . . 4435 1
402 . 1 1 66 66 ASN HA H 1 6.92 0.01 . 1 . . . . . . . . 4435 1
403 . 1 1 66 66 ASN HB2 H 1 3.03 0.01 . 2 . . . . . . . . 4435 1
404 . 1 1 66 66 ASN HB3 H 1 4.23 0.01 . 2 . . . . . . . . 4435 1
405 . 1 1 66 66 ASN HD21 H 1 8.13 0.01 . 1 . . . . . . . . 4435 1
406 . 1 1 66 66 ASN HD22 H 1 6.09 0.01 . 1 . . . . . . . . 4435 1
407 . 1 1 67 67 SER H H 1 9.15 0.01 . 1 . . . . . . . . 4435 1
408 . 1 1 67 67 SER HA H 1 6.17 0.01 . 1 . . . . . . . . 4435 1
409 . 1 1 67 67 SER HB2 H 1 5.66 0.01 . 2 . . . . . . . . 4435 1
410 . 1 1 67 67 SER HB3 H 1 5.52 0.01 . 2 . . . . . . . . 4435 1
411 . 1 1 68 68 TRP H H 1 9.97 0.01 . 1 . . . . . . . . 4435 1
412 . 1 1 68 68 TRP HA H 1 7.05 0.01 . 1 . . . . . . . . 4435 1
413 . 1 1 68 68 TRP HB2 H 1 5.35 0.01 . 1 . . . . . . . . 4435 1
414 . 1 1 68 68 TRP HB3 H 1 4.05 0.01 . 1 . . . . . . . . 4435 1
415 . 1 1 68 68 TRP HD1 H 1 7.52 0.01 . 1 . . . . . . . . 4435 1
416 . 1 1 68 68 TRP HE3 H 1 8.33 0.01 . 1 . . . . . . . . 4435 1
417 . 1 1 68 68 TRP HE1 H 1 9.83 0.01 . 1 . . . . . . . . 4435 1
418 . 1 1 68 68 TRP HZ3 H 1 4.25 0.01 . 1 . . . . . . . . 4435 1
419 . 1 1 68 68 TRP HZ2 H 1 5.60 0.01 . 1 . . . . . . . . 4435 1
420 . 1 1 68 68 TRP HH2 H 1 3.97 0.01 . 1 . . . . . . . . 4435 1
421 . 1 1 69 69 TYR H H 1 11.10 0.01 . 1 . . . . . . . . 4435 1
422 . 1 1 69 69 TYR HA H 1 6.46 0.01 . 1 . . . . . . . . 4435 1
423 . 1 1 69 69 TYR HB2 H 1 4.80 0.01 . 2 . . . . . . . . 4435 1
424 . 1 1 69 69 TYR HB3 H 1 4.63 0.01 . 2 . . . . . . . . 4435 1
425 . 1 1 69 69 TYR HD1 H 1 9.39 0.01 . 1 . . . . . . . . 4435 1
426 . 1 1 69 69 TYR HD2 H 1 9.39 0.01 . 1 . . . . . . . . 4435 1
427 . 1 1 69 69 TYR HE1 H 1 8.02 0.01 . 1 . . . . . . . . 4435 1
428 . 1 1 69 69 TYR HE2 H 1 8.02 0.01 . 1 . . . . . . . . 4435 1
429 . 1 1 70 70 LYS H H 1 9.59 0.01 . 1 . . . . . . . . 4435 1
430 . 1 1 70 70 LYS HA H 1 5.88 0.01 . 1 . . . . . . . . 4435 1
431 . 1 1 70 70 LYS HB2 H 1 3.52 0.01 . 2 . . . . . . . . 4435 1
432 . 1 1 70 70 LYS HB3 H 1 3.25 0.01 . 2 . . . . . . . . 4435 1
433 . 1 1 70 70 LYS HG2 H 1 2.47 0.01 . 1 . . . . . . . . 4435 1
434 . 1 1 70 70 LYS HG3 H 1 2.47 0.01 . 1 . . . . . . . . 4435 1
435 . 1 1 70 70 LYS HD2 H 1 2.28 0.01 . 1 . . . . . . . . 4435 1
436 . 1 1 70 70 LYS HD3 H 1 2.28 0.01 . 1 . . . . . . . . 4435 1
437 . 1 1 70 70 LYS HE2 H 1 3.38 0.01 . 1 . . . . . . . . 4435 1
438 . 1 1 70 70 LYS HE3 H 1 3.38 0.01 . 1 . . . . . . . . 4435 1
439 . 1 1 71 71 VAL H H 1 9.15 0.01 . 1 . . . . . . . . 4435 1
440 . 1 1 71 71 VAL HA H 1 4.42 0.01 . 1 . . . . . . . . 4435 1
441 . 1 1 71 71 VAL HB H 1 1.69 0.01 . 1 . . . . . . . . 4435 1
442 . 1 1 71 71 VAL HG11 H 1 2.44 0.01 . 2 . . . . . . . . 4435 1
443 . 1 1 71 71 VAL HG12 H 1 2.44 0.01 . 2 . . . . . . . . 4435 1
444 . 1 1 71 71 VAL HG13 H 1 2.44 0.01 . 2 . . . . . . . . 4435 1
445 . 1 1 72 72 VAL H H 1 7.65 0.01 . 1 . . . . . . . . 4435 1
446 . 1 1 72 72 VAL HA H 1 2.38 0.01 . 1 . . . . . . . . 4435 1
447 . 1 1 72 72 VAL HB H 1 2.82 0.01 . 1 . . . . . . . . 4435 1
448 . 1 1 72 72 VAL HG11 H 1 -4.16 0.01 . 1 . . . . . . . . 4435 1
449 . 1 1 72 72 VAL HG12 H 1 -4.16 0.01 . 1 . . . . . . . . 4435 1
450 . 1 1 72 72 VAL HG13 H 1 -4.16 0.01 . 1 . . . . . . . . 4435 1
451 . 1 1 72 72 VAL HG21 H 1 -2.07 0.01 . 1 . . . . . . . . 4435 1
452 . 1 1 72 72 VAL HG22 H 1 -2.07 0.01 . 1 . . . . . . . . 4435 1
453 . 1 1 72 72 VAL HG23 H 1 -2.07 0.01 . 1 . . . . . . . . 4435 1
454 . 1 1 73 73 HIS H H 1 10.16 0.01 . 1 . . . . . . . . 4435 1
455 . 1 1 73 73 HIS HA H 1 5.88 0.01 . 1 . . . . . . . . 4435 1
456 . 1 1 73 73 HIS HB2 H 1 8.98 0.01 . 2 . . . . . . . . 4435 1
457 . 1 1 73 73 HIS HB3 H 1 8.41 0.01 . 2 . . . . . . . . 4435 1
458 . 1 1 74 74 ASP H H 1 9.50 0.01 . 1 . . . . . . . . 4435 1
459 . 1 1 74 74 ASP HA H 1 5.16 0.01 . 1 . . . . . . . . 4435 1
460 . 1 1 74 74 ASP HB2 H 1 3.53 0.01 . 2 . . . . . . . . 4435 1
461 . 1 1 74 74 ASP HB3 H 1 3.13 0.01 . 2 . . . . . . . . 4435 1
462 . 1 1 75 75 ALA H H 1 8.78 0.01 . 1 . . . . . . . . 4435 1
463 . 1 1 75 75 ALA HA H 1 3.94 0.01 . 1 . . . . . . . . 4435 1
464 . 1 1 75 75 ALA HB1 H 1 1.57 0.01 . 1 . . . . . . . . 4435 1
465 . 1 1 75 75 ALA HB2 H 1 1.57 0.01 . 1 . . . . . . . . 4435 1
466 . 1 1 75 75 ALA HB3 H 1 1.57 0.01 . 1 . . . . . . . . 4435 1
467 . 1 1 76 76 LYS H H 1 8.08 0.01 . 1 . . . . . . . . 4435 1
468 . 1 1 76 76 LYS HA H 1 4.32 0.01 . 1 . . . . . . . . 4435 1
469 . 1 1 76 76 LYS HB2 H 1 1.86 0.01 . 1 . . . . . . . . 4435 1
470 . 1 1 76 76 LYS HB3 H 1 1.86 0.01 . 1 . . . . . . . . 4435 1
471 . 1 1 76 76 LYS HG2 H 1 1.48 0.01 . 1 . . . . . . . . 4435 1
472 . 1 1 76 76 LYS HG3 H 1 1.48 0.01 . 1 . . . . . . . . 4435 1
473 . 1 1 76 76 LYS HD2 H 1 1.75 0.01 . 1 . . . . . . . . 4435 1
474 . 1 1 76 76 LYS HD3 H 1 1.75 0.01 . 1 . . . . . . . . 4435 1
475 . 1 1 76 76 LYS HE2 H 1 3.05 0.01 . 1 . . . . . . . . 4435 1
476 . 1 1 76 76 LYS HE3 H 1 3.05 0.01 . 1 . . . . . . . . 4435 1
477 . 1 1 77 77 GLY H H 1 8.12 0.01 . 1 . . . . . . . . 4435 1
478 . 1 1 77 77 GLY HA2 H 1 3.76 0.01 . 2 . . . . . . . . 4435 1
479 . 1 1 77 77 GLY HA3 H 1 3.71 0.01 . 2 . . . . . . . . 4435 1
480 . 1 1 78 78 GLY H H 1 7.40 0.01 . 1 . . . . . . . . 4435 1
481 . 1 1 78 78 GLY HA2 H 1 3.75 0.01 . 2 . . . . . . . . 4435 1
482 . 1 1 78 78 GLY HA3 H 1 4.23 0.01 . 2 . . . . . . . . 4435 1
483 . 1 1 79 79 ALA H H 1 9.17 0.01 . 1 . . . . . . . . 4435 1
484 . 1 1 79 79 ALA HA H 1 4.23 0.01 . 1 . . . . . . . . 4435 1
485 . 1 1 79 79 ALA HB1 H 1 1.67 0.01 . 1 . . . . . . . . 4435 1
486 . 1 1 79 79 ALA HB2 H 1 1.67 0.01 . 1 . . . . . . . . 4435 1
487 . 1 1 79 79 ALA HB3 H 1 1.67 0.01 . 1 . . . . . . . . 4435 1
488 . 1 1 80 80 LYS H H 1 7.48 0.01 . 1 . . . . . . . . 4435 1
489 . 1 1 80 80 LYS HA H 1 4.80 0.01 . 1 . . . . . . . . 4435 1
490 . 1 1 80 80 LYS HB2 H 1 1.82 0.01 . 1 . . . . . . . . 4435 1
491 . 1 1 80 80 LYS HB3 H 1 1.82 0.01 . 1 . . . . . . . . 4435 1
492 . 1 1 80 80 LYS HG2 H 1 3.11 0.01 . 1 . . . . . . . . 4435 1
493 . 1 1 80 80 LYS HG3 H 1 3.11 0.01 . 1 . . . . . . . . 4435 1
494 . 1 1 80 80 LYS HE2 H 1 4.05 0.01 . 2 . . . . . . . . 4435 1
495 . 1 1 80 80 LYS HE3 H 1 4.04 0.01 . 2 . . . . . . . . 4435 1
496 . 1 1 81 81 PRO HA H 1 3.49 0.01 . 1 . . . . . . . . 4435 1
497 . 1 1 81 81 PRO HB2 H 1 -0.22 0.01 . 1 . . . . . . . . 4435 1
498 . 1 1 81 81 PRO HB3 H 1 1.05 0.01 . 1 . . . . . . . . 4435 1
499 . 1 1 81 81 PRO HG2 H 1 0.76 0.01 . 2 . . . . . . . . 4435 1
500 . 1 1 81 81 PRO HG3 H 1 0.09 0.01 . 2 . . . . . . . . 4435 1
501 . 1 1 81 81 PRO HD2 H 1 3.12 0.01 . 2 . . . . . . . . 4435 1
502 . 1 1 81 81 PRO HD3 H 1 2.94 0.01 . 2 . . . . . . . . 4435 1
503 . 1 1 82 82 THR H H 1 7.31 0.01 . 1 . . . . . . . . 4435 1
504 . 1 1 82 82 THR HA H 1 2.56 0.01 . 1 . . . . . . . . 4435 1
505 . 1 1 82 82 THR HB H 1 3.44 0.01 . 1 . . . . . . . . 4435 1
506 . 1 1 82 82 THR HG21 H 1 0.93 0.01 . 1 . . . . . . . . 4435 1
507 . 1 1 82 82 THR HG22 H 1 0.93 0.01 . 1 . . . . . . . . 4435 1
508 . 1 1 82 82 THR HG23 H 1 0.93 0.01 . 1 . . . . . . . . 4435 1
509 . 1 1 82 82 THR HG1 H 1 5.64 0.01 . 1 . . . . . . . . 4435 1
510 . 1 1 83 83 CYS H H 1 5.16 0.01 . 1 . . . . . . . . 4435 1
511 . 1 1 83 83 CYS HA H 1 4.47 0.01 . 1 . . . . . . . . 4435 1
512 . 1 1 83 83 CYS HB2 H 1 3.95 0.01 . 2 . . . . . . . . 4435 1
513 . 1 1 83 83 CYS HB3 H 1 3.12 0.01 . 2 . . . . . . . . 4435 1
514 . 1 1 84 84 ILE H H 1 6.26 0.01 . 1 . . . . . . . . 4435 1
515 . 1 1 84 84 ILE HA H 1 4.33 0.01 . 1 . . . . . . . . 4435 1
516 . 1 1 84 84 ILE HB H 1 1.75 0.01 . 1 . . . . . . . . 4435 1
517 . 1 1 84 84 ILE HG21 H 1 1.16 0.01 . 1 . . . . . . . . 4435 1
518 . 1 1 84 84 ILE HG22 H 1 1.16 0.01 . 1 . . . . . . . . 4435 1
519 . 1 1 84 84 ILE HG23 H 1 1.16 0.01 . 1 . . . . . . . . 4435 1
520 . 1 1 84 84 ILE HG12 H 1 2.02 0.01 . 1 . . . . . . . . 4435 1
521 . 1 1 84 84 ILE HG13 H 1 2.02 0.01 . 1 . . . . . . . . 4435 1
522 . 1 1 84 84 ILE HD11 H 1 1.29 0.01 . 1 . . . . . . . . 4435 1
523 . 1 1 84 84 ILE HD12 H 1 1.29 0.01 . 1 . . . . . . . . 4435 1
524 . 1 1 84 84 ILE HD13 H 1 1.29 0.01 . 1 . . . . . . . . 4435 1
525 . 1 1 85 85 SER H H 1 8.47 0.01 . 1 . . . . . . . . 4435 1
526 . 1 1 85 85 SER HA H 1 3.77 0.01 . 1 . . . . . . . . 4435 1
527 . 1 1 85 85 SER HB2 H 1 3.56 0.01 . 1 . . . . . . . . 4435 1
528 . 1 1 85 85 SER HB3 H 1 3.29 0.01 . 1 . . . . . . . . 4435 1
529 . 1 1 85 85 SER HG H 1 5.21 0.01 . 1 . . . . . . . . 4435 1
530 . 1 1 86 86 CYS H H 1 6.26 0.01 . 1 . . . . . . . . 4435 1
531 . 1 1 86 86 CYS HA H 1 3.70 0.01 . 1 . . . . . . . . 4435 1
532 . 1 1 86 86 CYS HB2 H 1 0.46 0.01 . 2 . . . . . . . . 4435 1
533 . 1 1 86 86 CYS HB3 H 1 -1.66 0.01 . 2 . . . . . . . . 4435 1
534 . 1 1 87 87 HIS H H 1 7.93 0.01 . 1 . . . . . . . . 4435 1
535 . 1 1 87 87 HIS HA H 1 6.62 0.01 . 1 . . . . . . . . 4435 1
536 . 1 1 87 87 HIS HB2 H 1 19.49 0.01 . 1 . . . . . . . . 4435 1
537 . 1 1 87 87 HIS HB3 H 1 12.50 0.01 . 1 . . . . . . . . 4435 1
538 . 1 1 88 88 LYS H H 1 9.90 0.01 . 1 . . . . . . . . 4435 1
539 . 1 1 88 88 LYS HA H 1 4.43 0.01 . 1 . . . . . . . . 4435 1
540 . 1 1 88 88 LYS HB2 H 1 2.25 0.01 . 1 . . . . . . . . 4435 1
541 . 1 1 88 88 LYS HB3 H 1 2.25 0.01 . 1 . . . . . . . . 4435 1
542 . 1 1 88 88 LYS HG2 H 1 1.98 0.01 . 2 . . . . . . . . 4435 1
543 . 1 1 88 88 LYS HG3 H 1 1.76 0.01 . 2 . . . . . . . . 4435 1
544 . 1 1 88 88 LYS HD2 H 1 1.97 0.01 . 2 . . . . . . . . 4435 1
545 . 1 1 88 88 LYS HD3 H 1 1.75 0.01 . 2 . . . . . . . . 4435 1
546 . 1 1 88 88 LYS HE2 H 1 3.16 0.01 . 1 . . . . . . . . 4435 1
547 . 1 1 88 88 LYS HE3 H 1 3.16 0.01 . 1 . . . . . . . . 4435 1
548 . 1 1 89 89 ASP H H 1 7.51 0.01 . 1 . . . . . . . . 4435 1
549 . 1 1 89 89 ASP HA H 1 4.55 0.01 . 1 . . . . . . . . 4435 1
550 . 1 1 89 89 ASP HB2 H 1 2.76 0.01 . 1 . . . . . . . . 4435 1
551 . 1 1 89 89 ASP HB3 H 1 2.76 0.01 . 1 . . . . . . . . 4435 1
552 . 1 1 90 90 LYS H H 1 8.36 0.01 . 1 . . . . . . . . 4435 1
553 . 1 1 90 90 LYS HA H 1 4.33 0.01 . 1 . . . . . . . . 4435 1
554 . 1 1 90 90 LYS HB2 H 1 2.47 0.01 . 1 . . . . . . . . 4435 1
555 . 1 1 90 90 LYS HB3 H 1 2.47 0.01 . 1 . . . . . . . . 4435 1
556 . 1 1 90 90 LYS HG2 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1
557 . 1 1 90 90 LYS HG3 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1
558 . 1 1 90 90 LYS HD2 H 1 1.88 0.01 . 1 . . . . . . . . 4435 1
559 . 1 1 90 90 LYS HD3 H 1 1.88 0.01 . 1 . . . . . . . . 4435 1
560 . 1 1 90 90 LYS HE2 H 1 3.01 0.01 . 2 . . . . . . . . 4435 1
561 . 1 1 90 90 LYS HE3 H 1 3.00 0.01 . 2 . . . . . . . . 4435 1
562 . 1 1 91 91 ALA H H 1 8.85 0.01 . 1 . . . . . . . . 4435 1
563 . 1 1 91 91 ALA HA H 1 4.33 0.01 . 1 . . . . . . . . 4435 1
564 . 1 1 91 91 ALA HB1 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1
565 . 1 1 91 91 ALA HB2 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1
566 . 1 1 91 91 ALA HB3 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1
567 . 1 1 92 92 GLY H H 1 7.62 0.01 . 1 . . . . . . . . 4435 1
568 . 1 1 92 92 GLY HA2 H 1 3.96 0.01 . 1 . . . . . . . . 4435 1
569 . 1 1 92 92 GLY HA3 H 1 3.96 0.01 . 1 . . . . . . . . 4435 1
570 . 1 1 93 93 ASP H H 1 8.75 0.01 . 1 . . . . . . . . 4435 1
571 . 1 1 93 93 ASP HA H 1 4.87 0.01 . 1 . . . . . . . . 4435 1
572 . 1 1 93 93 ASP HB2 H 1 2.90 0.01 . 1 . . . . . . . . 4435 1
573 . 1 1 93 93 ASP HB3 H 1 2.65 0.01 . 1 . . . . . . . . 4435 1
574 . 1 1 94 94 ASP H H 1 7.89 0.01 . 1 . . . . . . . . 4435 1
575 . 1 1 94 94 ASP HA H 1 4.67 0.01 . 1 . . . . . . . . 4435 1
576 . 1 1 94 94 ASP HB2 H 1 3.34 0.01 . 1 . . . . . . . . 4435 1
577 . 1 1 94 94 ASP HB3 H 1 2.72 0.01 . 1 . . . . . . . . 4435 1
578 . 1 1 95 95 LYS H H 1 8.84 0.01 . 1 . . . . . . . . 4435 1
579 . 1 1 95 95 LYS HA H 1 3.94 0.01 . 1 . . . . . . . . 4435 1
580 . 1 1 95 95 LYS HB2 H 1 1.99 0.01 . 2 . . . . . . . . 4435 1
581 . 1 1 95 95 LYS HB3 H 1 1.98 0.01 . 2 . . . . . . . . 4435 1
582 . 1 1 95 95 LYS HG2 H 1 1.76 0.01 . 2 . . . . . . . . 4435 1
583 . 1 1 95 95 LYS HG3 H 1 1.75 0.01 . 2 . . . . . . . . 4435 1
584 . 1 1 95 95 LYS HD2 H 1 1.57 0.01 . 1 . . . . . . . . 4435 1
585 . 1 1 95 95 LYS HD3 H 1 1.57 0.01 . 1 . . . . . . . . 4435 1
586 . 1 1 96 96 GLU H H 1 8.30 0.01 . 1 . . . . . . . . 4435 1
587 . 1 1 96 96 GLU HA H 1 4.25 0.01 . 1 . . . . . . . . 4435 1
588 . 1 1 96 96 GLU HB2 H 1 2.18 0.01 . 2 . . . . . . . . 4435 1
589 . 1 1 96 96 GLU HB3 H 1 2.12 0.01 . 2 . . . . . . . . 4435 1
590 . 1 1 96 96 GLU HG2 H 1 2.37 0.01 . 2 . . . . . . . . 4435 1
591 . 1 1 96 96 GLU HG3 H 1 2.31 0.01 . 2 . . . . . . . . 4435 1
592 . 1 1 97 97 LEU H H 1 8.55 0.01 . 1 . . . . . . . . 4435 1
593 . 1 1 97 97 LEU HA H 1 4.16 0.01 . 1 . . . . . . . . 4435 1
594 . 1 1 97 97 LEU HB2 H 1 1.97 0.01 . 2 . . . . . . . . 4435 1
595 . 1 1 97 97 LEU HB3 H 1 1.58 0.01 . 2 . . . . . . . . 4435 1
596 . 1 1 97 97 LEU HG H 1 1.70 0.01 . 1 . . . . . . . . 4435 1
597 . 1 1 97 97 LEU HD11 H 1 0.90 0.01 . 1 . . . . . . . . 4435 1
598 . 1 1 97 97 LEU HD12 H 1 0.90 0.01 . 1 . . . . . . . . 4435 1
599 . 1 1 97 97 LEU HD13 H 1 0.90 0.01 . 1 . . . . . . . . 4435 1
600 . 1 1 97 97 LEU HD21 H 1 0.80 0.01 . 1 . . . . . . . . 4435 1
601 . 1 1 97 97 LEU HD22 H 1 0.80 0.01 . 1 . . . . . . . . 4435 1
602 . 1 1 97 97 LEU HD23 H 1 0.80 0.01 . 1 . . . . . . . . 4435 1
603 . 1 1 98 98 LYS H H 1 9.04 0.01 . 1 . . . . . . . . 4435 1
604 . 1 1 98 98 LYS HA H 1 4.08 0.01 . 1 . . . . . . . . 4435 1
605 . 1 1 98 98 LYS HB2 H 1 2.04 0.01 . 2 . . . . . . . . 4435 1
606 . 1 1 98 98 LYS HB3 H 1 1.68 0.01 . 2 . . . . . . . . 4435 1
607 . 1 1 98 98 LYS HG2 H 1 1.59 0.01 . 2 . . . . . . . . 4435 1
608 . 1 1 98 98 LYS HG3 H 1 1.55 0.01 . 2 . . . . . . . . 4435 1
609 . 1 1 98 98 LYS HD2 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1
610 . 1 1 98 98 LYS HD3 H 1 1.76 0.01 . 1 . . . . . . . . 4435 1
611 . 1 1 98 98 LYS HE2 H 1 3.11 0.01 . 1 . . . . . . . . 4435 1
612 . 1 1 98 98 LYS HE3 H 1 3.11 0.01 . 1 . . . . . . . . 4435 1
613 . 1 1 99 99 LYS H H 1 7.88 0.01 . 1 . . . . . . . . 4435 1
614 . 1 1 99 99 LYS HA H 1 4.27 0.01 . 1 . . . . . . . . 4435 1
615 . 1 1 99 99 LYS HB2 H 1 2.12 0.01 . 1 . . . . . . . . 4435 1
616 . 1 1 99 99 LYS HB3 H 1 2.12 0.01 . 1 . . . . . . . . 4435 1
617 . 1 1 99 99 LYS HG2 H 1 1.73 0.01 . 1 . . . . . . . . 4435 1
618 . 1 1 99 99 LYS HG3 H 1 1.73 0.01 . 1 . . . . . . . . 4435 1
619 . 1 1 99 99 LYS HD2 H 1 1.58 0.01 . 1 . . . . . . . . 4435 1
620 . 1 1 99 99 LYS HD3 H 1 1.58 0.01 . 1 . . . . . . . . 4435 1
621 . 1 1 99 99 LYS HE2 H 1 3.15 0.01 . 1 . . . . . . . . 4435 1
622 . 1 1 99 99 LYS HE3 H 1 3.15 0.01 . 1 . . . . . . . . 4435 1
623 . 1 1 100 100 LYS H H 1 8.05 0.01 . 1 . . . . . . . . 4435 1
624 . 1 1 100 100 LYS HA H 1 4.29 0.01 . 1 . . . . . . . . 4435 1
625 . 1 1 100 100 LYS HB2 H 1 1.92 0.01 . 1 . . . . . . . . 4435 1
626 . 1 1 100 100 LYS HB3 H 1 1.92 0.01 . 1 . . . . . . . . 4435 1
627 . 1 1 100 100 LYS HG2 H 1 1.65 0.01 . 2 . . . . . . . . 4435 1
628 . 1 1 100 100 LYS HG3 H 1 1.27 0.01 . 2 . . . . . . . . 4435 1
629 . 1 1 100 100 LYS HD2 H 1 1.08 0.01 . 2 . . . . . . . . 4435 1
630 . 1 1 100 100 LYS HD3 H 1 0.67 0.01 . 2 . . . . . . . . 4435 1
631 . 1 1 100 100 LYS HE2 H 1 2.27 0.01 . 1 . . . . . . . . 4435 1
632 . 1 1 100 100 LYS HE3 H 1 2.27 0.01 . 1 . . . . . . . . 4435 1
633 . 1 1 101 101 LEU H H 1 9.06 0.01 . 1 . . . . . . . . 4435 1
634 . 1 1 101 101 LEU HA H 1 5.30 0.01 . 1 . . . . . . . . 4435 1
635 . 1 1 101 101 LEU HB2 H 1 3.94 0.01 . 2 . . . . . . . . 4435 1
636 . 1 1 101 101 LEU HB3 H 1 3.11 0.01 . 2 . . . . . . . . 4435 1
637 . 1 1 101 101 LEU HG H 1 1.76 0.01 . 1 . . . . . . . . 4435 1
638 . 1 1 101 101 LEU HD11 H 1 1.17 0.01 . 2 . . . . . . . . 4435 1
639 . 1 1 101 101 LEU HD12 H 1 1.17 0.01 . 2 . . . . . . . . 4435 1
640 . 1 1 101 101 LEU HD13 H 1 1.17 0.01 . 2 . . . . . . . . 4435 1
641 . 1 1 101 101 LEU HD21 H 1 -1.46 0.01 . 2 . . . . . . . . 4435 1
642 . 1 1 101 101 LEU HD22 H 1 -1.46 0.01 . 2 . . . . . . . . 4435 1
643 . 1 1 101 101 LEU HD23 H 1 -1.46 0.01 . 2 . . . . . . . . 4435 1
644 . 1 1 102 102 THR H H 1 9.10 0.01 . 1 . . . . . . . . 4435 1
645 . 1 1 102 102 THR HA H 1 6.10 0.01 . 1 . . . . . . . . 4435 1
646 . 1 1 102 102 THR HB H 1 5.11 0.01 . 1 . . . . . . . . 4435 1
647 . 1 1 102 102 THR HG21 H 1 2.19 0.01 . 1 . . . . . . . . 4435 1
648 . 1 1 102 102 THR HG22 H 1 2.19 0.01 . 1 . . . . . . . . 4435 1
649 . 1 1 102 102 THR HG23 H 1 2.19 0.01 . 1 . . . . . . . . 4435 1
650 . 1 1 102 102 THR HG1 H 1 6.02 0.01 . 1 . . . . . . . . 4435 1
651 . 1 1 103 103 GLY H H 1 8.40 0.01 . 1 . . . . . . . . 4435 1
652 . 1 1 103 103 GLY HA2 H 1 4.56 0.01 . 1 . . . . . . . . 4435 1
653 . 1 1 103 103 GLY HA3 H 1 4.56 0.01 . 1 . . . . . . . . 4435 1
654 . 1 1 104 104 CYS H H 1 8.73 0.01 . 1 . . . . . . . . 4435 1
655 . 1 1 104 104 CYS HA H 1 3.83 0.01 . 1 . . . . . . . . 4435 1
656 . 1 1 104 104 CYS HB2 H 1 1.74 0.01 . 1 . . . . . . . . 4435 1
657 . 1 1 104 104 CYS HB3 H 1 0.12 0.01 . 1 . . . . . . . . 4435 1
658 . 1 1 105 105 LYS H H 1 7.79 0.01 . 1 . . . . . . . . 4435 1
659 . 1 1 105 105 LYS HA H 1 5.69 0.01 . 1 . . . . . . . . 4435 1
660 . 1 1 105 105 LYS HB2 H 1 1.87 0.01 . 1 . . . . . . . . 4435 1
661 . 1 1 105 105 LYS HB3 H 1 1.72 0.01 . 1 . . . . . . . . 4435 1
662 . 1 1 105 105 LYS HG2 H 1 1.32 0.01 . 1 . . . . . . . . 4435 1
663 . 1 1 105 105 LYS HG3 H 1 1.32 0.01 . 1 . . . . . . . . 4435 1
664 . 1 1 105 105 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . 4435 1
665 . 1 1 105 105 LYS HD3 H 1 1.68 0.01 . 1 . . . . . . . . 4435 1
666 . 1 1 105 105 LYS HE2 H 1 2.83 0.01 . 1 . . . . . . . . 4435 1
667 . 1 1 105 105 LYS HE3 H 1 2.83 0.01 . 1 . . . . . . . . 4435 1
668 . 1 1 106 106 GLY H H 1 9.31 0.01 . 1 . . . . . . . . 4435 1
669 . 1 1 106 106 GLY HA2 H 1 4.46 0.01 . 2 . . . . . . . . 4435 1
670 . 1 1 106 106 GLY HA3 H 1 4.45 0.01 . 2 . . . . . . . . 4435 1
671 . 1 1 107 107 SER H H 1 8.71 0.01 . 1 . . . . . . . . 4435 1
672 . 1 1 107 107 SER HA H 1 5.39 0.01 . 1 . . . . . . . . 4435 1
673 . 1 1 107 107 SER HB2 H 1 5.24 0.01 . 2 . . . . . . . . 4435 1
674 . 1 1 107 107 SER HG H 1 6.82 0.01 . 1 . . . . . . . . 4435 1
675 . 1 1 108 108 ALA H H 1 10.05 0.01 . 1 . . . . . . . . 4435 1
676 . 1 1 108 108 ALA HA H 1 4.07 0.01 . 1 . . . . . . . . 4435 1
677 . 1 1 108 108 ALA HB1 H 1 0.26 0.01 . 1 . . . . . . . . 4435 1
678 . 1 1 108 108 ALA HB2 H 1 0.26 0.01 . 1 . . . . . . . . 4435 1
679 . 1 1 108 108 ALA HB3 H 1 0.26 0.01 . 1 . . . . . . . . 4435 1
680 . 1 1 109 109 CYS H H 1 7.57 0.01 . 1 . . . . . . . . 4435 1
681 . 1 1 109 109 CYS HA H 1 4.81 0.01 . 1 . . . . . . . . 4435 1
682 . 1 1 109 109 CYS HB2 H 1 5.25 0.01 . 2 . . . . . . . . 4435 1
683 . 1 1 109 109 CYS HB3 H 1 3.15 0.01 . 2 . . . . . . . . 4435 1
684 . 1 1 110 110 HIS H H 1 9.94 0.01 . 1 . . . . . . . . 4435 1
685 . 1 1 110 110 HIS HA H 1 9.69 0.01 . 1 . . . . . . . . 4435 1
686 . 1 1 110 110 HIS HB2 H 1 20.72 0.01 . 2 . . . . . . . . 4435 1
687 . 1 1 110 110 HIS HB3 H 1 8.79 0.01 . 2 . . . . . . . . 4435 1
688 . 1 1 111 111 PRO HA H 1 5.43 0.01 . 1 . . . . . . . . 4435 1
689 . 1 1 111 111 PRO HB2 H 1 2.54 0.01 . 1 . . . . . . . . 4435 1
690 . 1 1 111 111 PRO HB3 H 1 2.84 0.01 . 1 . . . . . . . . 4435 1
691 . 1 1 111 111 PRO HG2 H 1 2.63 0.01 . 2 . . . . . . . . 4435 1
692 . 1 1 111 111 PRO HG3 H 1 2.51 0.01 . 2 . . . . . . . . 4435 1
693 . 1 1 111 111 PRO HD2 H 1 5.23 0.01 . 2 . . . . . . . . 4435 1
694 . 1 1 111 111 PRO HD3 H 1 4.73 0.01 . 2 . . . . . . . . 4435 1
695 . 1 1 112 112 SER H H 1 8.93 0.01 . 1 . . . . . . . . 4435 1
696 . 1 1 112 112 SER HA H 1 4.75 0.01 . 1 . . . . . . . . 4435 1
697 . 1 1 112 112 SER HB2 H 1 4.21 0.01 . 1 . . . . . . . . 4435 1
698 . 1 1 112 112 SER HB3 H 1 4.21 0.01 . 1 . . . . . . . . 4435 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_assigned_chemical_shifts_two
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two
_Assigned_chem_shift_list.Entry_ID 4435
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions
_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 $sample_one . 4435 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 . 2 2 1 1 HEC HAC H 1 -2.75 0.01 . 1 . . . . . . . . 4435 2
2 . 2 2 1 1 HEC HBC H 1 -1.89 0.01 . 1 . . . . . . . . 4435 2
3 . 2 2 1 1 HEC HM3 H 1 10.18 0.01 . 1 . . . . . . . . 4435 2
4 . 2 2 1 1 HEC HHD H 1 -5.57 0.01 . 1 . . . . . . . . 4435 2
5 . 2 2 1 1 HEC HMD H 1 14.79 0.01 . 1 . . . . . . . . 4435 2
6 . 2 2 1 1 HEC HAD1 H 1 -1.07 0.01 . 2 . . . . . . . . 4435 2
7 . 2 2 1 1 HEC HAD2 H 1 -2.51 0.01 . 2 . . . . . . . . 4435 2
8 . 2 2 1 1 HEC HBD1 H 1 0.92 0.01 . 2 . . . . . . . . 4435 2
9 . 2 2 1 1 HEC HBD2 H 1 0.62 0.01 . 2 . . . . . . . . 4435 2
10 . 2 2 1 1 HEC HHA H 1 12.46 0.01 . 1 . . . . . . . . 4435 2
11 . 2 2 1 1 HEC HAA1 H 1 4.24 0.01 . 1 . . . . . . . . 4435 2
12 . 2 2 1 1 HEC HAA2 H 1 7.65 0.01 . 1 . . . . . . . . 4435 2
13 . 2 2 1 1 HEC HBA1 H 1 3.14 0.01 . 2 . . . . . . . . 4435 2
14 . 2 2 1 1 HEC HBA2 H 1 2.92 0.01 . 2 . . . . . . . . 4435 2
15 . 2 2 1 1 HEC HMA H 1 29.58 0.01 . 1 . . . . . . . . 4435 2
16 . 2 2 1 1 HEC HHB H 1 -2.48 0.01 . 1 . . . . . . . . 4435 2
17 . 2 2 1 1 HEC HMB H 1 17.96 0.01 . 1 . . . . . . . . 4435 2
18 . 2 2 1 1 HEC HAB H 1 2.70 0.01 . 1 . . . . . . . . 4435 2
19 . 2 2 1 1 HEC HBB H 1 0.51 0.01 . 1 . . . . . . . . 4435 2
20 . 2 2 1 1 HEC HHC H 1 12.28 0.01 . 1 . . . . . . . . 4435 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_assigned_chemical_shifts_three
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_three
_Assigned_chem_shift_list.Entry_ID 4435
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions
_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 $sample_one . 4435 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 . 3 2 1 1 HEC HAC H 1 2.16 0.01 . 1 . . . . . . . . 4435 3
2 . 3 2 1 1 HEC HBC H 1 2.68 0.01 . 1 . . . . . . . . 4435 3
3 . 3 2 1 1 HEC HM3 H 1 23.08 0.01 . 1 . . . . . . . . 4435 3
4 . 3 2 1 1 HEC HHD H 1 0.29 0.01 . 1 . . . . . . . . 4435 3
5 . 3 2 1 1 HEC HMD H 1 8.03 0.01 . 1 . . . . . . . . 4435 3
6 . 3 2 1 1 HEC HAD1 H 1 -0.62 0.01 . 2 . . . . . . . . 4435 3
7 . 3 2 1 1 HEC HAD2 H 1 -2.87 0.01 . 2 . . . . . . . . 4435 3
8 . 3 2 1 1 HEC HBD1 H 1 -0.18 0.01 . 2 . . . . . . . . 4435 3
9 . 3 2 1 1 HEC HBD2 H 1 -0.62 0.01 . 2 . . . . . . . . 4435 3
10 . 3 2 1 1 HEC HHA H 1 6.18 0.01 . 1 . . . . . . . . 4435 3
11 . 3 2 1 1 HEC HAA1 H 1 7.65 0.01 . 1 . . . . . . . . 4435 3
12 . 3 2 1 1 HEC HAA2 H 1 14.49 0.01 . 1 . . . . . . . . 4435 3
13 . 3 2 1 1 HEC HBA1 H 1 1.76 0.01 . 2 . . . . . . . . 4435 3
14 . 3 2 1 1 HEC HBA2 H 1 0.97 0.01 . 2 . . . . . . . . 4435 3
15 . 3 2 1 1 HEC HMA H 1 29.04 0.01 . 1 . . . . . . . . 4435 3
16 . 3 2 1 1 HEC HHB H 1 0.27 0.01 . 1 . . . . . . . . 4435 3
17 . 3 2 1 1 HEC HMB H 1 4.40 0.01 . 1 . . . . . . . . 4435 3
18 . 3 2 1 1 HEC HAB H 1 -0.27 0.01 . 1 . . . . . . . . 4435 3
19 . 3 2 1 1 HEC HBB H 1 -3.68 0.01 . 1 . . . . . . . . 4435 3
20 . 3 2 1 1 HEC HHC H 1 6.38 0.01 . 1 . . . . . . . . 4435 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_assigned_chemical_shifts_four
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_four
_Assigned_chem_shift_list.Entry_ID 4435
_Assigned_chem_shift_list.ID 4
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions
_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 $sample_one . 4435 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 2 1 1 HEC HAC H 1 -1.65 0.01 . 1 . . . . . . . . 4435 4
2 . 4 2 1 1 HEC HBC H 1 -0.74 0.01 . 1 . . . . . . . . 4435 4
3 . 4 2 1 1 HEC HM3 H 1 9.54 0.01 . 1 . . . . . . . . 4435 4
4 . 4 2 1 1 HEC HHD H 1 10.44 0.01 . 1 . . . . . . . . 4435 4
5 . 4 2 1 1 HEC HMD H 1 20.95 0.01 . 1 . . . . . . . . 4435 4
6 . 4 2 1 1 HEC HAD1 H 1 17.76 0.01 . 2 . . . . . . . . 4435 4
7 . 4 2 1 1 HEC HAD2 H 1 17.14 0.01 . 2 . . . . . . . . 4435 4
8 . 4 2 1 1 HEC HBD1 H 1 -0.03 0.01 . 2 . . . . . . . . 4435 4
9 . 4 2 1 1 HEC HBD2 H 1 -0.58 0.01 . 2 . . . . . . . . 4435 4
10 . 4 2 1 1 HEC HAA1 H 1 -2.20 0.01 . 1 . . . . . . . . 4435 4
11 . 4 2 1 1 HEC HAA2 H 1 6.09 0.01 . 1 . . . . . . . . 4435 4
12 . 4 2 1 1 HEC HBA1 H 1 -3.61 0.01 . 1 . . . . . . . . 4435 4
13 . 4 2 1 1 HEC HBA2 H 1 0.56 0.01 . 1 . . . . . . . . 4435 4
14 . 4 2 1 1 HEC HMA H 1 -3.35 0.01 . 1 . . . . . . . . 4435 4
15 . 4 2 1 1 HEC HHB H 1 1.90 0.01 . 1 . . . . . . . . 4435 4
16 . 4 2 1 1 HEC HMB H 1 14.09 0.01 . 1 . . . . . . . . 4435 4
17 . 4 2 1 1 HEC HAB H 1 -0.15 0.01 . 1 . . . . . . . . 4435 4
18 . 4 2 1 1 HEC HBB H 1 -2.01 0.01 . 1 . . . . . . . . 4435 4
19 . 4 2 1 1 HEC HHC H 1 -2.58 0.01 . 1 . . . . . . . . 4435 4
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_assigned_chemical_shifts_five
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_five
_Assigned_chem_shift_list.Entry_ID 4435
_Assigned_chem_shift_list.ID 5
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions
_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 $sample_one . 4435 5
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 . 5 2 1 1 HEC HAC H 1 1.80 0.01 . 1 . . . . . . . . 4435 5
2 . 5 2 1 1 HEC HBC H 1 0.72 0.01 . 1 . . . . . . . . 4435 5
3 . 5 2 1 1 HEC HM3 H 1 9.59 0.01 . 1 . . . . . . . . 4435 5
4 . 5 2 1 1 HEC HHD H 1 -3.79 0.01 . 1 . . . . . . . . 4435 5
5 . 5 2 1 1 HEC HMD H 1 13.80 0.01 . 1 . . . . . . . . 4435 5
6 . 5 2 1 1 HEC HAD1 H 1 -3.96 0.01 . 1 . . . . . . . . 4435 5
7 . 5 2 1 1 HEC HAD2 H 1 0.65 0.01 . 1 . . . . . . . . 4435 5
8 . 5 2 1 1 HEC HBD1 H 1 0.88 0.01 . 1 . . . . . . . . 4435 5
9 . 5 2 1 1 HEC HBD2 H 1 1.65 0.01 . 1 . . . . . . . . 4435 5
10 . 5 2 1 1 HEC HHA H 1 11.66 0.01 . 1 . . . . . . . . 4435 5
11 . 5 2 1 1 HEC HAA1 H 1 15.39 0.01 . 2 . . . . . . . . 4435 5
12 . 5 2 1 1 HEC HAA2 H 1 5.03 0.01 . 2 . . . . . . . . 4435 5
13 . 5 2 1 1 HEC HBA1 H 1 2.18 0.01 . 1 . . . . . . . . 4435 5
14 . 5 2 1 1 HEC HBA2 H 1 2.99 0.01 . 1 . . . . . . . . 4435 5
15 . 5 2 1 1 HEC HMA H 1 29.60 0.01 . 1 . . . . . . . . 4435 5
16 . 5 2 1 1 HEC HHB H 1 0.45 0.01 . 1 . . . . . . . . 4435 5
17 . 5 2 1 1 HEC HMB H 1 19.16 0.01 . 1 . . . . . . . . 4435 5
18 . 5 2 1 1 HEC HAB H 1 1.37 0.01 . 1 . . . . . . . . 4435 5
19 . 5 2 1 1 HEC HBB H 1 0.45 0.01 . 1 . . . . . . . . 4435 5
20 . 5 2 1 1 HEC HHC H 1 12.55 0.01 . 1 . . . . . . . . 4435 5
stop_
save_