###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 6559
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_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
. . 3 $sample_3 . 6559 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 GLY HA2 H 1 3.893 0.0 . . . . . . . . . . 6559 1
2 . 1 1 2 2 SER H H 1 8.645 0.0 . . . . . . . . . . 6559 1
3 . 1 1 2 2 SER HA H 1 4.457 0.0 . . . . . . . . . . 6559 1
4 . 1 1 2 2 SER HB2 H 1 3.849 0.0 . . . . . . . . . . 6559 1
5 . 1 1 2 2 SER N N 15 115.926 0.0 . . . . . . . . . . 6559 1
6 . 1 1 3 3 ARG H H 1 8.511 0.0 . . . . . . . . . . 6559 1
7 . 1 1 3 3 ARG HA H 1 4.309 0.0 . . . . . . . . . . 6559 1
8 . 1 1 3 3 ARG HB2 H 1 1.832 0.0 . . . . . . . . . . 6559 1
9 . 1 1 3 3 ARG HG2 H 1 1.631 0.0 . . . . . . . . . . 6559 1
10 . 1 1 3 3 ARG HD2 H 1 3.191 0.0 . . . . . . . . . . 6559 1
11 . 1 1 3 3 ARG N N 15 123.520 0.0 . . . . . . . . . . 6559 1
12 . 1 1 4 4 ARG H H 1 8.410 0.0 . . . . . . . . . . 6559 1
13 . 1 1 4 4 ARG HA H 1 4.316 0.0 . . . . . . . . . . 6559 1
14 . 1 1 4 4 ARG HB2 H 1 1.827 0.0 . . . . . . . . . . 6559 1
15 . 1 1 4 4 ARG HG2 H 1 1.633 0.0 . . . . . . . . . . 6559 1
16 . 1 1 4 4 ARG HD2 H 1 3.191 0.0 . . . . . . . . . . 6559 1
17 . 1 1 4 4 ARG N N 15 123.216 0.0 . . . . . . . . . . 6559 1
18 . 1 1 5 5 ALA H H 1 8.386 0.0 . . . . . . . . . . 6559 1
19 . 1 1 5 5 ALA HA H 1 4.310 0.0 . . . . . . . . . . 6559 1
20 . 1 1 5 5 ALA HB1 H 1 1.388 0.0 . . . . . . . . . . 6559 1
21 . 1 1 5 5 ALA HB2 H 1 1.388 0.0 . . . . . . . . . . 6559 1
22 . 1 1 5 5 ALA HB3 H 1 1.388 0.0 . . . . . . . . . . 6559 1
23 . 1 1 5 5 ALA N N 15 125.950 0.0 . . . . . . . . . . 6559 1
24 . 1 1 6 6 SER H H 1 8.313 0.0 . . . . . . . . . . 6559 1
25 . 1 1 6 6 SER HA H 1 4.453 0.0 . . . . . . . . . . 6559 1
26 . 1 1 6 6 SER HB2 H 1 3.848 0.0 . . . . . . . . . . 6559 1
27 . 1 1 6 6 SER N N 15 115.706 0.0 . . . . . . . . . . 6559 1
28 . 1 1 7 7 VAL H H 1 8.184 0.0 . . . . . . . . . . 6559 1
29 . 1 1 7 7 VAL HA H 1 4.157 0.0 . . . . . . . . . . 6559 1
30 . 1 1 7 7 VAL HB H 1 2.067 0.0 . . . . . . . . . . 6559 1
31 . 1 1 7 7 VAL HG11 H 1 0.944 0.0 . . . . . . . . . . 6559 1
32 . 1 1 7 7 VAL HG12 H 1 0.944 0.0 . . . . . . . . . . 6559 1
33 . 1 1 7 7 VAL HG13 H 1 0.944 0.0 . . . . . . . . . . 6559 1
34 . 1 1 7 7 VAL N N 15 121.740 0.0 . . . . . . . . . . 6559 1
35 . 1 1 8 8 GLY H H 1 8.461 0.0 . . . . . . . . . . 6559 1
36 . 1 1 8 8 GLY HA2 H 1 3.982 0.0 . . . . . . . . . . 6559 1
37 . 1 1 8 8 GLY N N 15 112.472 0.0 . . . . . . . . . . 6559 1
38 . 1 1 9 9 SER H H 1 8.205 0.0 . . . . . . . . . . 6559 1
39 . 1 1 9 9 SER HA H 1 4.504 0.0 . . . . . . . . . . 6559 1
40 . 1 1 9 9 SER HB2 H 1 3.854 0.0 . . . . . . . . . . 6559 1
41 . 1 1 9 9 SER N N 15 115.878 0.0 . . . . . . . . . . 6559 1
42 . 1 1 10 10 ALA H H 1 8.389 0.0 . . . . . . . . . . 6559 1
43 . 1 1 10 10 ALA HA H 1 4.314 0.0 . . . . . . . . . . 6559 1
44 . 1 1 10 10 ALA HB1 H 1 1.387 0.0 . . . . . . . . . . 6559 1
45 . 1 1 10 10 ALA HB2 H 1 1.387 0.0 . . . . . . . . . . 6559 1
46 . 1 1 10 10 ALA HB3 H 1 1.387 0.0 . . . . . . . . . . 6559 1
47 . 1 1 10 10 ALA N N 15 125.953 0.0 . . . . . . . . . . 6559 1
48 . 1 1 11 11 LYS H H 1 8.227 0.0 . . . . . . . . . . 6559 1
49 . 1 1 11 11 LYS HA H 1 4.310 0.0 . . . . . . . . . . 6559 1
50 . 1 1 11 11 LYS HB2 H 1 1.779 0.0 . . . . . . . . . . 6559 1
51 . 1 1 11 11 LYS HG2 H 1 1.447 0.0 . . . . . . . . . . 6559 1
52 . 1 1 11 11 LYS HD2 H 1 1.674 0.0 . . . . . . . . . . 6559 1
53 . 1 1 11 11 LYS N N 15 119.903 0.0 . . . . . . . . . . 6559 1
54 . 1 1 12 12 SER H H 1 8.203 0.0 . . . . . . . . . . 6559 1
55 . 1 1 12 12 SER HA H 1 4.516 0.0 . . . . . . . . . . 6559 1
56 . 1 1 12 12 SER HB2 H 1 4.011 0.0 . . . . . . . . . . 6559 1
57 . 1 1 12 12 SER HB3 H 1 3.848 0.0 . . . . . . . . . . 6559 1
58 . 1 1 12 12 SER N N 15 115.883 0.0 . . . . . . . . . . 6559 1
59 . 1 1 13 13 MET H H 1 8.477 0.0 . . . . . . . . . . 6559 1
60 . 1 1 13 13 MET HA H 1 4.426 0.0 . . . . . . . . . . 6559 1
61 . 1 1 13 13 MET HB2 H 1 1.947 0.0 . . . . . . . . . . 6559 1
62 . 1 1 13 13 MET HB3 H 1 1.821 0.0 . . . . . . . . . . 6559 1
63 . 1 1 13 13 MET HG2 H 1 2.478 0.0 . . . . . . . . . . 6559 1
64 . 1 1 13 13 MET HG3 H 1 2.335 0.0 . . . . . . . . . . 6559 1
65 . 1 1 13 13 MET N N 15 122.831 0.0 . . . . . . . . . . 6559 1
66 . 1 1 14 14 TRP H H 1 8.113 0.0 . . . . . . . . . . 6559 1
67 . 1 1 14 14 TRP HA H 1 5.234 0.0 . . . . . . . . . . 6559 1
68 . 1 1 14 14 TRP HB2 H 1 3.173 0.0 . . . . . . . . . . 6559 1
69 . 1 1 14 14 TRP HB3 H 1 3.068 0.0 . . . . . . . . . . 6559 1
70 . 1 1 14 14 TRP HD1 H 1 7.334 0.0 . . . . . . . . . . 6559 1
71 . 1 1 14 14 TRP HE1 H 1 10.348 0.0 . . . . . . . . . . 6559 1
72 . 1 1 14 14 TRP HE3 H 1 7.395 0.0 . . . . . . . . . . 6559 1
73 . 1 1 14 14 TRP HZ2 H 1 7.505 0.0 . . . . . . . . . . 6559 1
74 . 1 1 14 14 TRP HZ3 H 1 7.003 0.0 . . . . . . . . . . 6559 1
75 . 1 1 14 14 TRP HH2 H 1 7.056 0.0 . . . . . . . . . . 6559 1
76 . 1 1 14 14 TRP N N 15 119.397 0.0 . . . . . . . . . . 6559 1
77 . 1 1 14 14 TRP NE1 N 15 129.756 0.0 . . . . . . . . . . 6559 1
78 . 1 1 15 15 THR H H 1 9.403 0.0 . . . . . . . . . . 6559 1
79 . 1 1 15 15 THR HA H 1 4.843 0.0 . . . . . . . . . . 6559 1
80 . 1 1 15 15 THR HB H 1 4.244 0.0 . . . . . . . . . . 6559 1
81 . 1 1 15 15 THR HG21 H 1 1.320 0.0 . . . . . . . . . . 6559 1
82 . 1 1 15 15 THR HG22 H 1 1.320 0.0 . . . . . . . . . . 6559 1
83 . 1 1 15 15 THR HG23 H 1 1.320 0.0 . . . . . . . . . . 6559 1
84 . 1 1 15 15 THR N N 15 114.754 0.0 . . . . . . . . . . 6559 1
85 . 1 1 16 16 GLU H H 1 8.696 0.0 . . . . . . . . . . 6559 1
86 . 1 1 16 16 GLU HA H 1 4.595 0.0 . . . . . . . . . . 6559 1
87 . 1 1 16 16 GLU HB2 H 1 1.781 0.0 . . . . . . . . . . 6559 1
88 . 1 1 16 16 GLU HG2 H 1 2.102 0.0 . . . . . . . . . . 6559 1
89 . 1 1 16 16 GLU N N 15 123.733 0.0 . . . . . . . . . . 6559 1
90 . 1 1 17 17 HIS H H 1 8.544 0.0 . . . . . . . . . . 6559 1
91 . 1 1 17 17 HIS HA H 1 4.447 0.0 . . . . . . . . . . 6559 1
92 . 1 1 17 17 HIS HB2 H 1 2.656 0.0 . . . . . . . . . . 6559 1
93 . 1 1 17 17 HIS HB3 H 1 1.182 0.0 . . . . . . . . . . 6559 1
94 . 1 1 17 17 HIS HD2 H 1 6.675 0.0 . . . . . . . . . . 6559 1
95 . 1 1 17 17 HIS HE1 H 1 8.623 0.0 . . . . . . . . . . 6559 1
96 . 1 1 17 17 HIS N N 15 121.577 0.0 . . . . . . . . . . 6559 1
97 . 1 1 18 18 LYS H H 1 8.410 0.0 . . . . . . . . . . 6559 1
98 . 1 1 18 18 LYS HA H 1 5.153 0.0 . . . . . . . . . . 6559 1
99 . 1 1 18 18 LYS HB2 H 1 1.693 0.0 . . . . . . . . . . 6559 1
100 . 1 1 18 18 LYS HG2 H 1 1.394 0.0 . . . . . . . . . . 6559 1
101 . 1 1 18 18 LYS HD2 H 1 1.610 0.0 . . . . . . . . . . 6559 1
102 . 1 1 18 18 LYS HE2 H 1 2.927 0.0 . . . . . . . . . . 6559 1
103 . 1 1 18 18 LYS N N 15 119.326 0.0 . . . . . . . . . . 6559 1
104 . 1 1 19 19 SER H H 1 9.611 0.0 . . . . . . . . . . 6559 1
105 . 1 1 19 19 SER HB2 H 1 4.593 0.0 . . . . . . . . . . 6559 1
106 . 1 1 19 19 SER HB3 H 1 4.168 0.0 . . . . . . . . . . 6559 1
107 . 1 1 19 19 SER N N 15 121.691 0.0 . . . . . . . . . . 6559 1
108 . 1 1 20 20 PRO HA H 1 4.428 0.0 . . . . . . . . . . 6559 1
109 . 1 1 20 20 PRO HB2 H 1 2.438 0.0 . . . . . . . . . . 6559 1
110 . 1 1 20 20 PRO HG2 H 1 2.078 0.0 . . . . . . . . . . 6559 1
111 . 1 1 20 20 PRO HD2 H 1 4.025 0.0 . . . . . . . . . . 6559 1
112 . 1 1 20 20 PRO HD3 H 1 3.930 0.0 . . . . . . . . . . 6559 1
113 . 1 1 21 21 ASP H H 1 7.894 0.0 . . . . . . . . . . 6559 1
114 . 1 1 21 21 ASP HB2 H 1 3.072 0.0 . . . . . . . . . . 6559 1
115 . 1 1 21 21 ASP HB3 H 1 2.817 0.0 . . . . . . . . . . 6559 1
116 . 1 1 21 21 ASP N N 15 112.108 0.0 . . . . . . . . . . 6559 1
117 . 1 1 22 22 GLY H H 1 8.326 0.0 . . . . . . . . . . 6559 1
118 . 1 1 22 22 GLY HA2 H 1 4.332 0.0 . . . . . . . . . . 6559 1
119 . 1 1 22 22 GLY HA3 H 1 3.624 0.0 . . . . . . . . . . 6559 1
120 . 1 1 22 22 GLY N N 15 108.396 0.0 . . . . . . . . . . 6559 1
121 . 1 1 23 23 ARG H H 1 7.791 0.0 . . . . . . . . . . 6559 1
122 . 1 1 23 23 ARG HA H 1 4.503 0.0 . . . . . . . . . . 6559 1
123 . 1 1 23 23 ARG HB2 H 1 1.935 0.0 . . . . . . . . . . 6559 1
124 . 1 1 23 23 ARG HB3 H 1 1.850 0.0 . . . . . . . . . . 6559 1
125 . 1 1 23 23 ARG HG2 H 1 1.627 0.0 . . . . . . . . . . 6559 1
126 . 1 1 23 23 ARG HD2 H 1 2.528 0.0 . . . . . . . . . . 6559 1
127 . 1 1 23 23 ARG N N 15 121.533 0.0 . . . . . . . . . . 6559 1
128 . 1 1 24 24 THR H H 1 8.884 0.0 . . . . . . . . . . 6559 1
129 . 1 1 24 24 THR HA H 1 4.934 0.0 . . . . . . . . . . 6559 1
130 . 1 1 24 24 THR HB H 1 4.031 0.0 . . . . . . . . . . 6559 1
131 . 1 1 24 24 THR HG21 H 1 0.913 0.0 . . . . . . . . . . 6559 1
132 . 1 1 24 24 THR HG22 H 1 0.913 0.0 . . . . . . . . . . 6559 1
133 . 1 1 24 24 THR HG23 H 1 0.913 0.0 . . . . . . . . . . 6559 1
134 . 1 1 24 24 THR N N 15 122.103 0.0 . . . . . . . . . . 6559 1
135 . 1 1 25 25 TYR H H 1 8.886 0.0 . . . . . . . . . . 6559 1
136 . 1 1 25 25 TYR HA H 1 4.987 0.0 . . . . . . . . . . 6559 1
137 . 1 1 25 25 TYR HB2 H 1 2.699 0.0 . . . . . . . . . . 6559 1
138 . 1 1 25 25 TYR HB3 H 1 2.385 0.0 . . . . . . . . . . 6559 1
139 . 1 1 25 25 TYR HD1 H 1 6.841 0.0 . . . . . . . . . . 6559 1
140 . 1 1 25 25 TYR HE1 H 1 6.245 0.0 . . . . . . . . . . 6559 1
141 . 1 1 25 25 TYR N N 15 122.111 0.0 . . . . . . . . . . 6559 1
142 . 1 1 26 26 TYR H H 1 9.013 0.0 . . . . . . . . . . 6559 1
143 . 1 1 26 26 TYR HA H 1 5.376 0.0 . . . . . . . . . . 6559 1
144 . 1 1 26 26 TYR HB2 H 1 2.889 0.0 . . . . . . . . . . 6559 1
145 . 1 1 26 26 TYR HB3 H 1 2.716 0.0 . . . . . . . . . . 6559 1
146 . 1 1 26 26 TYR HD1 H 1 6.837 0.0 . . . . . . . . . . 6559 1
147 . 1 1 26 26 TYR HE1 H 1 6.688 0.0 . . . . . . . . . . 6559 1
148 . 1 1 26 26 TYR N N 15 118.099 0.0 . . . . . . . . . . 6559 1
149 . 1 1 27 27 TYR H H 1 9.454 0.0 . . . . . . . . . . 6559 1
150 . 1 1 27 27 TYR HA H 1 5.724 0.0 . . . . . . . . . . 6559 1
151 . 1 1 27 27 TYR HB2 H 1 2.694 0.0 . . . . . . . . . . 6559 1
152 . 1 1 27 27 TYR HD1 H 1 6.979 0.0 . . . . . . . . . . 6559 1
153 . 1 1 27 27 TYR HE1 H 1 6.581 0.0 . . . . . . . . . . 6559 1
154 . 1 1 27 27 TYR N N 15 123.416 0.0 . . . . . . . . . . 6559 1
155 . 1 1 28 28 ASN H H 1 8.165 0.0 . . . . . . . . . . 6559 1
156 . 1 1 28 28 ASN HA H 1 4.442 0.0 . . . . . . . . . . 6559 1
157 . 1 1 28 28 ASN HB2 H 1 2.300 0.0 . . . . . . . . . . 6559 1
158 . 1 1 28 28 ASN HB3 H 1 0.035 0.0 . . . . . . . . . . 6559 1
159 . 1 1 28 28 ASN HD21 H 1 6.630 0.0 . . . . . . . . . . 6559 1
160 . 1 1 28 28 ASN N N 15 130.682 0.0 . . . . . . . . . . 6559 1
161 . 1 1 28 28 ASN ND2 N 15 111.691 0.0 . . . . . . . . . . 6559 1
162 . 1 1 29 29 THR H H 1 8.316 0.0 . . . . . . . . . . 6559 1
163 . 1 1 29 29 THR HA H 1 3.670 0.0 . . . . . . . . . . 6559 1
164 . 1 1 29 29 THR HB H 1 4.275 0.0 . . . . . . . . . . 6559 1
165 . 1 1 29 29 THR HG21 H 1 1.383 0.0 . . . . . . . . . . 6559 1
166 . 1 1 29 29 THR HG22 H 1 1.383 0.0 . . . . . . . . . . 6559 1
167 . 1 1 29 29 THR HG23 H 1 1.383 0.0 . . . . . . . . . . 6559 1
168 . 1 1 29 29 THR N N 15 116.844 0.0 . . . . . . . . . . 6559 1
169 . 1 1 30 30 GLU H H 1 8.146 0.0 . . . . . . . . . . 6559 1
170 . 1 1 30 30 GLU HA H 1 4.293 0.0 . . . . . . . . . . 6559 1
171 . 1 1 30 30 GLU HB2 H 1 2.070 0.0 . . . . . . . . . . 6559 1
172 . 1 1 30 30 GLU HG2 H 1 2.301 0.0 . . . . . . . . . . 6559 1
173 . 1 1 30 30 GLU N N 15 120.577 0.0 . . . . . . . . . . 6559 1
174 . 1 1 31 31 THR H H 1 7.751 0.0 . . . . . . . . . . 6559 1
175 . 1 1 31 31 THR HA H 1 4.088 0.0 . . . . . . . . . . 6559 1
176 . 1 1 31 31 THR HB H 1 4.249 0.0 . . . . . . . . . . 6559 1
177 . 1 1 31 31 THR HG21 H 1 0.942 0.0 . . . . . . . . . . 6559 1
178 . 1 1 31 31 THR HG22 H 1 0.942 0.0 . . . . . . . . . . 6559 1
179 . 1 1 31 31 THR HG23 H 1 0.942 0.0 . . . . . . . . . . 6559 1
180 . 1 1 31 31 THR N N 15 109.004 0.0 . . . . . . . . . . 6559 1
181 . 1 1 32 32 LYS H H 1 7.909 0.0 . . . . . . . . . . 6559 1
182 . 1 1 32 32 LYS HA H 1 3.630 0.0 . . . . . . . . . . 6559 1
183 . 1 1 32 32 LYS HB2 H 1 2.101 0.0 . . . . . . . . . . 6559 1
184 . 1 1 32 32 LYS HB3 H 1 2.050 0.0 . . . . . . . . . . 6559 1
185 . 1 1 32 32 LYS HG2 H 1 1.192 0.0 . . . . . . . . . . 6559 1
186 . 1 1 32 32 LYS HD2 H 1 1.610 0.0 . . . . . . . . . . 6559 1
187 . 1 1 32 32 LYS HE2 H 1 2.966 0.0 . . . . . . . . . . 6559 1
188 . 1 1 32 32 LYS N N 15 116.348 0.0 . . . . . . . . . . 6559 1
189 . 1 1 33 33 GLN H H 1 6.998 0.0 . . . . . . . . . . 6559 1
190 . 1 1 33 33 GLN HA H 1 4.450 0.0 . . . . . . . . . . 6559 1
191 . 1 1 33 33 GLN HB2 H 1 2.030 0.0 . . . . . . . . . . 6559 1
192 . 1 1 33 33 GLN HB3 H 1 1.730 0.0 . . . . . . . . . . 6559 1
193 . 1 1 33 33 GLN HG2 H 1 2.292 0.0 . . . . . . . . . . 6559 1
194 . 1 1 33 33 GLN HE21 H 1 7.575 0.0 . . . . . . . . . . 6559 1
195 . 1 1 33 33 GLN HE22 H 1 6.964 0.0 . . . . . . . . . . 6559 1
196 . 1 1 33 33 GLN N N 15 117.556 0.0 . . . . . . . . . . 6559 1
197 . 1 1 33 33 GLN NE2 N 15 112.755 0.0 . . . . . . . . . . 6559 1
198 . 1 1 34 34 SER H H 1 8.488 0.0 . . . . . . . . . . 6559 1
199 . 1 1 34 34 SER HA H 1 6.105 0.0 . . . . . . . . . . 6559 1
200 . 1 1 34 34 SER HB2 H 1 3.652 0.0 . . . . . . . . . . 6559 1
201 . 1 1 34 34 SER HB3 H 1 3.578 0.0 . . . . . . . . . . 6559 1
202 . 1 1 34 34 SER N N 15 117.466 0.0 . . . . . . . . . . 6559 1
203 . 1 1 35 35 THR H H 1 9.442 0.0 . . . . . . . . . . 6559 1
204 . 1 1 35 35 THR HB H 1 4.216 0.0 . . . . . . . . . . 6559 1
205 . 1 1 35 35 THR HG21 H 1 1.194 0.0 . . . . . . . . . . 6559 1
206 . 1 1 35 35 THR HG22 H 1 1.194 0.0 . . . . . . . . . . 6559 1
207 . 1 1 35 35 THR HG23 H 1 1.194 0.0 . . . . . . . . . . 6559 1
208 . 1 1 35 35 THR N N 15 117.930 0.0 . . . . . . . . . . 6559 1
209 . 1 1 36 36 TRP H H 1 8.648 0.0 . . . . . . . . . . 6559 1
210 . 1 1 36 36 TRP HA H 1 5.143 0.0 . . . . . . . . . . 6559 1
211 . 1 1 36 36 TRP HB2 H 1 3.671 0.0 . . . . . . . . . . 6559 1
212 . 1 1 36 36 TRP HB3 H 1 3.173 0.0 . . . . . . . . . . 6559 1
213 . 1 1 36 36 TRP HD1 H 1 7.361 0.0 . . . . . . . . . . 6559 1
214 . 1 1 36 36 TRP HE1 H 1 9.988 0.0 . . . . . . . . . . 6559 1
215 . 1 1 36 36 TRP HE3 H 1 8.134 0.0 . . . . . . . . . . 6559 1
216 . 1 1 36 36 TRP HZ2 H 1 7.347 0.0 . . . . . . . . . . 6559 1
217 . 1 1 36 36 TRP HZ3 H 1 6.897 0.0 . . . . . . . . . . 6559 1
218 . 1 1 36 36 TRP HH2 H 1 7.077 0.0 . . . . . . . . . . 6559 1
219 . 1 1 36 36 TRP N N 15 125.316 0.0 . . . . . . . . . . 6559 1
220 . 1 1 36 36 TRP NE1 N 15 129.030 0.0 . . . . . . . . . . 6559 1
221 . 1 1 37 37 GLU HA H 1 4.447 0.0 . . . . . . . . . . 6559 1
222 . 1 1 37 37 GLU HB3 H 1 1.855 0.0 . . . . . . . . . . 6559 1
223 . 1 1 37 37 GLU HG2 H 1 2.382 0.0 . . . . . . . . . . 6559 1
224 . 1 1 37 37 GLU H H 1 8.201 0.0 . . . . . . . . . . 6559 1
225 . 1 1 37 37 GLU N N 15 119.356 0.0 . . . . . . . . . . 6559 1
226 . 1 1 38 38 LYS H H 1 8.218 0.0 . . . . . . . . . . 6559 1
227 . 1 1 38 38 LYS HA H 1 2.914 0.0 . . . . . . . . . . 6559 1
228 . 1 1 38 38 LYS HB2 H 1 1.356 0.0 . . . . . . . . . . 6559 1
229 . 1 1 38 38 LYS HB3 H 1 1.271 0.0 . . . . . . . . . . 6559 1
230 . 1 1 38 38 LYS HG2 H 1 1.019 0.0 . . . . . . . . . . 6559 1
231 . 1 1 38 38 LYS HG3 H 1 0.822 0.0 . . . . . . . . . . 6559 1
232 . 1 1 38 38 LYS N N 15 126.629 0.0 . . . . . . . . . . 6559 1
233 . 1 1 39 39 PRO HA H 1 3.930 0.0 . . . . . . . . . . 6559 1
234 . 1 1 39 39 PRO HB2 H 1 1.171 0.0 . . . . . . . . . . 6559 1
235 . 1 1 39 39 PRO HG2 H 1 0.777 0.0 . . . . . . . . . . 6559 1
236 . 1 1 39 39 PRO HG3 H 1 0.385 0.0 . . . . . . . . . . 6559 1
237 . 1 1 39 39 PRO HD2 H 1 2.511 0.0 . . . . . . . . . . 6559 1
238 . 1 1 39 39 PRO HD3 H 1 2.338 0.0 . . . . . . . . . . 6559 1
239 . 1 1 40 40 ASP H H 1 8.266 0.0 . . . . . . . . . . 6559 1
240 . 1 1 40 40 ASP HA H 1 4.570 0.0 . . . . . . . . . . 6559 1
241 . 1 1 40 40 ASP HB2 H 1 2.815 0.0 . . . . . . . . . . 6559 1
242 . 1 1 40 40 ASP HB3 H 1 2.746 0.0 . . . . . . . . . . 6559 1
243 . 1 1 40 40 ASP N N 15 119.715 0.0 . . . . . . . . . . 6559 1
244 . 1 1 41 41 ASP H H 1 7.839 0.0 . . . . . . . . . . 6559 1
245 . 1 1 41 41 ASP N N 15 123.126 0.0 . . . . . . . . . . 6559 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_set_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2
_Assigned_chem_shift_list.Entry_ID 6559
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_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
. . 3 $sample_3 . 6559 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 ALA HA H 1 4.545 0.0 . . . . . . . . . . 6559 2
2 . 2 2 1 1 ALA HB1 H 1 1.300 0.0 . . . . . . . . . . 6559 2
3 . 2 2 1 1 ALA HB2 H 1 1.300 0.0 . . . . . . . . . . 6559 2
4 . 2 2 1 1 ALA HB3 H 1 1.300 0.0 . . . . . . . . . . 6559 2
5 . 2 2 2 2 PRO HA H 1 4.678 0.0 . . . . . . . . . . 6559 2
6 . 2 2 2 2 PRO HB2 H 1 2.286 0.0 . . . . . . . . . . 6559 2
7 . 2 2 2 2 PRO HB3 H 1 1.990 0.0 . . . . . . . . . . 6559 2
8 . 2 2 2 2 PRO HG2 H 1 1.880 0.0 . . . . . . . . . . 6559 2
9 . 2 2 2 2 PRO HD2 H 1 3.793 0.0 . . . . . . . . . . 6559 2
10 . 2 2 2 2 PRO HD3 H 1 3.580 0.0 . . . . . . . . . . 6559 2
11 . 2 2 3 3 PRO HA H 1 4.427 0.0 . . . . . . . . . . 6559 2
12 . 2 2 3 3 PRO HB2 H 1 2.222 0.0 . . . . . . . . . . 6559 2
13 . 2 2 3 3 PRO HB3 H 1 1.962 0.0 . . . . . . . . . . 6559 2
14 . 2 2 3 3 PRO HG2 H 1 1.849 0.0 . . . . . . . . . . 6559 2
15 . 2 2 3 3 PRO HD2 H 1 3.757 0.0 . . . . . . . . . . 6559 2
16 . 2 2 3 3 PRO HD3 H 1 3.589 0.0 . . . . . . . . . . 6559 2
17 . 2 2 4 4 THR HA H 1 4.502 0.0 . . . . . . . . . . 6559 2
18 . 2 2 4 4 THR HB H 1 4.038 0.0 . . . . . . . . . . 6559 2
19 . 2 2 4 4 THR HG21 H 1 1.209 0.0 . . . . . . . . . . 6559 2
20 . 2 2 4 4 THR HG22 H 1 1.209 0.0 . . . . . . . . . . 6559 2
21 . 2 2 4 4 THR HG23 H 1 1.209 0.0 . . . . . . . . . . 6559 2
22 . 2 2 5 5 PRO HA H 1 4.608 0.0 . . . . . . . . . . 6559 2
23 . 2 2 5 5 PRO HB2 H 1 2.292 0.0 . . . . . . . . . . 6559 2
24 . 2 2 5 5 PRO HG2 H 1 1.914 0.0 . . . . . . . . . . 6559 2
25 . 2 2 5 5 PRO HD2 H 1 3.816 0.0 . . . . . . . . . . 6559 2
26 . 2 2 6 6 PRO HA H 1 4.631 0.0 . . . . . . . . . . 6559 2
27 . 2 2 6 6 PRO HB2 H 1 2.121 0.0 . . . . . . . . . . 6559 2
28 . 2 2 6 6 PRO HB3 H 1 1.883 0.0 . . . . . . . . . . 6559 2
29 . 2 2 6 6 PRO HG2 H 1 1.814 0.0 . . . . . . . . . . 6559 2
30 . 2 2 6 6 PRO HD2 H 1 3.713 0.0 . . . . . . . . . . 6559 2
31 . 2 2 6 6 PRO HD3 H 1 3.490 0.0 . . . . . . . . . . 6559 2
32 . 2 2 7 7 PRO HA H 1 4.386 0.0 . . . . . . . . . . 6559 2
33 . 2 2 7 7 PRO HB2 H 1 2.213 0.0 . . . . . . . . . . 6559 2
34 . 2 2 7 7 PRO HB3 H 1 1.957 0.0 . . . . . . . . . . 6559 2
35 . 2 2 7 7 PRO HG2 H 1 1.847 0.0 . . . . . . . . . . 6559 2
36 . 2 2 7 7 PRO HD2 H 1 3.727 0.0 . . . . . . . . . . 6559 2
37 . 2 2 7 7 PRO HD3 H 1 3.540 0.0 . . . . . . . . . . 6559 2
38 . 2 2 8 8 LEU H H 1 8.177 0.0 . . . . . . . . . . 6559 2
39 . 2 2 8 8 LEU HA H 1 4.470 0.0 . . . . . . . . . . 6559 2
40 . 2 2 8 8 LEU HB2 H 1 1.674 0.0 . . . . . . . . . . 6559 2
41 . 2 2 8 8 LEU HB3 H 1 1.524 0.0 . . . . . . . . . . 6559 2
42 . 2 2 8 8 LEU HG H 1 1.494 0.0 . . . . . . . . . . 6559 2
43 . 2 2 8 8 LEU HD11 H 1 0.923 0.0 . . . . . . . . . . 6559 2
44 . 2 2 8 8 LEU HD12 H 1 0.923 0.0 . . . . . . . . . . 6559 2
45 . 2 2 8 8 LEU HD13 H 1 0.923 0.0 . . . . . . . . . . 6559 2
46 . 2 2 8 8 LEU HD21 H 1 0.871 0.0 . . . . . . . . . . 6559 2
47 . 2 2 8 8 LEU HD22 H 1 0.871 0.0 . . . . . . . . . . 6559 2
48 . 2 2 8 8 LEU HD23 H 1 0.871 0.0 . . . . . . . . . . 6559 2
49 . 2 2 9 9 PRO HA H 1 4.630 0.0 . . . . . . . . . . 6559 2
50 . 2 2 9 9 PRO HB2 H 1 2.115 0.0 . . . . . . . . . . 6559 2
51 . 2 2 9 9 PRO HB3 H 1 1.886 0.0 . . . . . . . . . . 6559 2
52 . 2 2 9 9 PRO HG2 H 1 1.832 0.0 . . . . . . . . . . 6559 2
53 . 2 2 9 9 PRO HD2 H 1 3.713 0.0 . . . . . . . . . . 6559 2
54 . 2 2 9 9 PRO HD3 H 1 3.474 0.0 . . . . . . . . . . 6559 2
55 . 2 2 10 10 PRO HA H 1 4.367 0.0 . . . . . . . . . . 6559 2
56 . 2 2 10 10 PRO HB2 H 1 2.267 0.0 . . . . . . . . . . 6559 2
57 . 2 2 10 10 PRO HB3 H 1 2.002 0.0 . . . . . . . . . . 6559 2
58 . 2 2 10 10 PRO HG2 H 1 1.913 0.0 . . . . . . . . . . 6559 2
59 . 2 2 10 10 PRO HD2 H 1 3.787 0.0 . . . . . . . . . . 6559 2
60 . 2 2 10 10 PRO HD3 H 1 3.620 0.0 . . . . . . . . . . 6559 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_chemical_shift_set_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3
_Assigned_chem_shift_list.Entry_ID 6559
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_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 $sample_1 . 6559 3
. . 2 $sample_2 . 6559 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 1 1 GLY HA2 H 1 3.893 0.0 . . . . . . . . . . 6559 3
2 . 1 1 1 1 GLY CA C 13 43.374 0.0 . . . . . . . . . . 6559 3
3 . 1 1 2 2 SER HA H 1 4.457 0.0 . . . . . . . . . . 6559 3
4 . 1 1 2 2 SER HB2 H 1 3.849 0.0 . . . . . . . . . . 6559 3
5 . 1 1 2 2 SER CA C 13 58.331 0.0 . . . . . . . . . . 6559 3
6 . 1 1 2 2 SER CB C 13 64.103 0.0 . . . . . . . . . . 6559 3
7 . 1 1 3 3 ARG HA H 1 4.309 0.0 . . . . . . . . . . 6559 3
8 . 1 1 3 3 ARG HB2 H 1 1.832 0.0 . . . . . . . . . . 6559 3
9 . 1 1 3 3 ARG HG2 H 1 1.631 0.0 . . . . . . . . . . 6559 3
10 . 1 1 3 3 ARG HD2 H 1 3.191 0.0 . . . . . . . . . . 6559 3
11 . 1 1 3 3 ARG CA C 13 56.392 0.0 . . . . . . . . . . 6559 3
12 . 1 1 3 3 ARG CB C 13 30.802 0.0 . . . . . . . . . . 6559 3
13 . 1 1 3 3 ARG CG C 13 27.291 0.0 . . . . . . . . . . 6559 3
14 . 1 1 3 3 ARG CD C 13 43.463 0.0 . . . . . . . . . . 6559 3
15 . 1 1 4 4 ARG HA H 1 4.316 0.0 . . . . . . . . . . 6559 3
16 . 1 1 4 4 ARG HB2 H 1 1.827 0.0 . . . . . . . . . . 6559 3
17 . 1 1 4 4 ARG HG2 H 1 1.633 0.0 . . . . . . . . . . 6559 3
18 . 1 1 4 4 ARG HD2 H 1 3.191 0.0 . . . . . . . . . . 6559 3
19 . 1 1 4 4 ARG CA C 13 56.458 0.0 . . . . . . . . . . 6559 3
20 . 1 1 4 4 ARG CB C 13 30.813 0.0 . . . . . . . . . . 6559 3
21 . 1 1 4 4 ARG CG C 13 27.296 0.0 . . . . . . . . . . 6559 3
22 . 1 1 4 4 ARG CD C 13 43.487 0.0 . . . . . . . . . . 6559 3
23 . 1 1 5 5 ALA HA H 1 4.310 0.0 . . . . . . . . . . 6559 3
24 . 1 1 5 5 ALA HB1 H 1 1.388 0.0 . . . . . . . . . . 6559 3
25 . 1 1 5 5 ALA HB2 H 1 1.388 0.0 . . . . . . . . . . 6559 3
26 . 1 1 5 5 ALA HB3 H 1 1.388 0.0 . . . . . . . . . . 6559 3
27 . 1 1 5 5 ALA CA C 13 52.873 0.0 . . . . . . . . . . 6559 3
28 . 1 1 5 5 ALA CB C 13 19.334 0.0 . . . . . . . . . . 6559 3
29 . 1 1 6 6 SER HA H 1 4.453 0.0 . . . . . . . . . . 6559 3
30 . 1 1 6 6 SER HB2 H 1 3.848 0.0 . . . . . . . . . . 6559 3
31 . 1 1 6 6 SER CA C 13 58.354 0.0 . . . . . . . . . . 6559 3
32 . 1 1 6 6 SER CB C 13 64.131 0.0 . . . . . . . . . . 6559 3
33 . 1 1 7 7 VAL HA H 1 4.157 0.0 . . . . . . . . . . 6559 3
34 . 1 1 7 7 VAL HB H 1 2.067 0.0 . . . . . . . . . . 6559 3
35 . 1 1 7 7 VAL HG11 H 1 0.944 0.0 . . . . . . . . . . 6559 3
36 . 1 1 7 7 VAL HG12 H 1 0.944 0.0 . . . . . . . . . . 6559 3
37 . 1 1 7 7 VAL HG13 H 1 0.944 0.0 . . . . . . . . . . 6559 3
38 . 1 1 7 7 VAL CA C 13 62.755 0.0 . . . . . . . . . . 6559 3
39 . 1 1 7 7 VAL CB C 13 32.617 0.0 . . . . . . . . . . 6559 3
40 . 1 1 7 7 VAL CG1 C 13 20.972 0.0 . . . . . . . . . . 6559 3
41 . 1 1 8 8 GLY HA2 H 1 3.982 0.0 . . . . . . . . . . 6559 3
42 . 1 1 8 8 GLY CA C 13 45.407 0.0 . . . . . . . . . . 6559 3
43 . 1 1 9 9 SER HA H 1 4.504 0.0 . . . . . . . . . . 6559 3
44 . 1 1 9 9 SER HB2 H 1 3.854 0.0 . . . . . . . . . . 6559 3
45 . 1 1 9 9 SER CA C 13 58.381 0.0 . . . . . . . . . . 6559 3
46 . 1 1 9 9 SER CB C 13 64.131 0.0 . . . . . . . . . . 6559 3
47 . 1 1 10 10 ALA HA H 1 4.314 0.0 . . . . . . . . . . 6559 3
48 . 1 1 10 10 ALA HB1 H 1 1.387 0.0 . . . . . . . . . . 6559 3
49 . 1 1 10 10 ALA HB2 H 1 1.387 0.0 . . . . . . . . . . 6559 3
50 . 1 1 10 10 ALA HB3 H 1 1.387 0.0 . . . . . . . . . . 6559 3
51 . 1 1 10 10 ALA CA C 13 52.863 0.0 . . . . . . . . . . 6559 3
52 . 1 1 10 10 ALA CB C 13 19.349 0.0 . . . . . . . . . . 6559 3
53 . 1 1 11 11 LYS HA H 1 4.310 0.0 . . . . . . . . . . 6559 3
54 . 1 1 11 11 LYS HB2 H 1 1.779 0.0 . . . . . . . . . . 6559 3
55 . 1 1 11 11 LYS HG2 H 1 1.447 0.0 . . . . . . . . . . 6559 3
56 . 1 1 11 11 LYS HD2 H 1 1.674 0.0 . . . . . . . . . . 6559 3
57 . 1 1 11 11 LYS CA C 13 56.413 0.0 . . . . . . . . . . 6559 3
58 . 1 1 11 11 LYS CB C 13 33.079 0.0 . . . . . . . . . . 6559 3
59 . 1 1 11 11 LYS CG C 13 24.950 0.0 . . . . . . . . . . 6559 3
60 . 1 1 11 11 LYS CD C 13 29.216 0.0 . . . . . . . . . . 6559 3
61 . 1 1 12 12 SER HA H 1 4.516 0.0 . . . . . . . . . . 6559 3
62 . 1 1 12 12 SER HB2 H 1 4.011 0.0 . . . . . . . . . . 6559 3
63 . 1 1 12 12 SER HB3 H 1 3.848 0.0 . . . . . . . . . . 6559 3
64 . 1 1 12 12 SER CA C 13 58.034 0.0 . . . . . . . . . . 6559 3
65 . 1 1 12 12 SER CB C 13 64.084 0.0 . . . . . . . . . . 6559 3
66 . 1 1 13 13 MET HA H 1 4.426 0.0 . . . . . . . . . . 6559 3
67 . 1 1 13 13 MET HB2 H 1 1.947 0.0 . . . . . . . . . . 6559 3
68 . 1 1 13 13 MET HB3 H 1 1.821 0.0 . . . . . . . . . . 6559 3
69 . 1 1 13 13 MET HG2 H 1 2.478 0.0 . . . . . . . . . . 6559 3
70 . 1 1 13 13 MET HG3 H 1 2.335 0.0 . . . . . . . . . . 6559 3
71 . 1 1 13 13 MET CA C 13 55.405 0.0 . . . . . . . . . . 6559 3
72 . 1 1 13 13 MET CB C 13 32.160 0.0 . . . . . . . . . . 6559 3
73 . 1 1 13 13 MET CG C 13 32.307 0.0 . . . . . . . . . . 6559 3
74 . 1 1 14 14 TRP HA H 1 5.234 0.0 . . . . . . . . . . 6559 3
75 . 1 1 14 14 TRP HB2 H 1 3.173 0.0 . . . . . . . . . . 6559 3
76 . 1 1 14 14 TRP HB3 H 1 3.068 0.0 . . . . . . . . . . 6559 3
77 . 1 1 14 14 TRP HD1 H 1 7.334 0.0 . . . . . . . . . . 6559 3
78 . 1 1 14 14 TRP HE3 H 1 7.395 0.0 . . . . . . . . . . 6559 3
79 . 1 1 14 14 TRP HZ2 H 1 7.505 0.0 . . . . . . . . . . 6559 3
80 . 1 1 14 14 TRP HZ3 H 1 7.003 0.0 . . . . . . . . . . 6559 3
81 . 1 1 14 14 TRP HH2 H 1 7.056 0.0 . . . . . . . . . . 6559 3
82 . 1 1 14 14 TRP CA C 13 56.865 0.0 . . . . . . . . . . 6559 3
83 . 1 1 14 14 TRP CB C 13 31.309 0.0 . . . . . . . . . . 6559 3
84 . 1 1 14 14 TRP CD1 C 13 128.467 0.0 . . . . . . . . . . 6559 3
85 . 1 1 14 14 TRP CE3 C 13 120.693 0.0 . . . . . . . . . . 6559 3
86 . 1 1 14 14 TRP CZ2 C 13 81.812 0.0 . . . . . . . . . . 6559 3
87 . 1 1 14 14 TRP CZ3 C 13 123.741 0.0 . . . . . . . . . . 6559 3
88 . 1 1 14 14 TRP CH2 C 13 91.616 0.0 . . . . . . . . . . 6559 3
89 . 1 1 15 15 THR HA H 1 4.843 0.0 . . . . . . . . . . 6559 3
90 . 1 1 15 15 THR HB H 1 4.244 0.0 . . . . . . . . . . 6559 3
91 . 1 1 15 15 THR HG21 H 1 1.320 0.0 . . . . . . . . . . 6559 3
92 . 1 1 15 15 THR HG22 H 1 1.320 0.0 . . . . . . . . . . 6559 3
93 . 1 1 15 15 THR HG23 H 1 1.320 0.0 . . . . . . . . . . 6559 3
94 . 1 1 15 15 THR CA C 13 59.836 0.0 . . . . . . . . . . 6559 3
95 . 1 1 15 15 THR CB C 13 72.397 0.0 . . . . . . . . . . 6559 3
96 . 1 1 15 15 THR CG2 C 13 22.439 0.0 . . . . . . . . . . 6559 3
97 . 1 1 16 16 GLU HA H 1 4.595 0.0 . . . . . . . . . . 6559 3
98 . 1 1 16 16 GLU HB2 H 1 1.781 0.0 . . . . . . . . . . 6559 3
99 . 1 1 16 16 GLU HG2 H 1 2.102 0.0 . . . . . . . . . . 6559 3
100 . 1 1 16 16 GLU CA C 13 55.385 0.0 . . . . . . . . . . 6559 3
101 . 1 1 16 16 GLU CB C 13 30.014 0.0 . . . . . . . . . . 6559 3
102 . 1 1 16 16 GLU CG C 13 33.181 0.0 . . . . . . . . . . 6559 3
103 . 1 1 17 17 HIS HA H 1 4.447 0.0 . . . . . . . . . . 6559 3
104 . 1 1 17 17 HIS HB2 H 1 2.656 0.0 . . . . . . . . . . 6559 3
105 . 1 1 17 17 HIS HB3 H 1 1.182 0.0 . . . . . . . . . . 6559 3
106 . 1 1 17 17 HIS HD2 H 1 6.675 0.0 . . . . . . . . . . 6559 3
107 . 1 1 17 17 HIS HE1 H 1 8.623 0.0 . . . . . . . . . . 6559 3
108 . 1 1 17 17 HIS CA C 13 53.946 0.0 . . . . . . . . . . 6559 3
109 . 1 1 17 17 HIS CB C 13 32.350 0.0 . . . . . . . . . . 6559 3
110 . 1 1 17 17 HIS CD2 C 13 119.512 0.0 . . . . . . . . . . 6559 3
111 . 1 1 17 17 HIS CE1 C 13 137.228 0.0 . . . . . . . . . . 6559 3
112 . 1 1 18 18 LYS HA H 1 5.153 0.0 . . . . . . . . . . 6559 3
113 . 1 1 18 18 LYS HB2 H 1 1.693 0.0 . . . . . . . . . . 6559 3
114 . 1 1 18 18 LYS HG2 H 1 1.394 0.0 . . . . . . . . . . 6559 3
115 . 1 1 18 18 LYS HD2 H 1 1.610 0.0 . . . . . . . . . . 6559 3
116 . 1 1 18 18 LYS HE2 H 1 2.927 0.0 . . . . . . . . . . 6559 3
117 . 1 1 18 18 LYS CA C 13 54.833 0.0 . . . . . . . . . . 6559 3
118 . 1 1 18 18 LYS CB C 13 34.975 0.0 . . . . . . . . . . 6559 3
119 . 1 1 18 18 LYS CG C 13 24.856 0.0 . . . . . . . . . . 6559 3
120 . 1 1 18 18 LYS CD C 13 29.244 0.0 . . . . . . . . . . 6559 3
121 . 1 1 18 18 LYS CE C 13 42.155 0.0 . . . . . . . . . . 6559 3
122 . 1 1 19 19 SER HB2 H 1 4.593 0.0 . . . . . . . . . . 6559 3
123 . 1 1 19 19 SER HB3 H 1 4.168 0.0 . . . . . . . . . . 6559 3
124 . 1 1 19 19 SER CB C 13 63.186 0.0 . . . . . . . . . . 6559 3
125 . 1 1 20 20 PRO HA H 1 4.428 0.0 . . . . . . . . . . 6559 3
126 . 1 1 20 20 PRO HB2 H 1 2.438 0.0 . . . . . . . . . . 6559 3
127 . 1 1 20 20 PRO HG2 H 1 2.078 0.0 . . . . . . . . . . 6559 3
128 . 1 1 20 20 PRO HD2 H 1 4.025 0.0 . . . . . . . . . . 6559 3
129 . 1 1 20 20 PRO HD3 H 1 3.930 0.0 . . . . . . . . . . 6559 3
130 . 1 1 20 20 PRO CA C 13 66.096 0.0 . . . . . . . . . . 6559 3
131 . 1 1 20 20 PRO CB C 13 32.023 0.0 . . . . . . . . . . 6559 3
132 . 1 1 20 20 PRO CG C 13 28.073 0.0 . . . . . . . . . . 6559 3
133 . 1 1 20 20 PRO CD C 13 51.240 0.0 . . . . . . . . . . 6559 3
134 . 1 1 21 21 ASP HB2 H 1 3.072 0.0 . . . . . . . . . . 6559 3
135 . 1 1 21 21 ASP HB3 H 1 2.817 0.0 . . . . . . . . . . 6559 3
136 . 1 1 21 21 ASP CB C 13 38.856 0.0 . . . . . . . . . . 6559 3
137 . 1 1 22 22 GLY HA2 H 1 4.332 0.0 . . . . . . . . . . 6559 3
138 . 1 1 22 22 GLY HA3 H 1 3.624 0.0 . . . . . . . . . . 6559 3
139 . 1 1 22 22 GLY CA C 13 45.703 0.0 . . . . . . . . . . 6559 3
140 . 1 1 23 23 ARG HA H 1 4.503 0.0 . . . . . . . . . . 6559 3
141 . 1 1 23 23 ARG HB2 H 1 1.935 0.0 . . . . . . . . . . 6559 3
142 . 1 1 23 23 ARG HB3 H 1 1.850 0.0 . . . . . . . . . . 6559 3
143 . 1 1 23 23 ARG HG2 H 1 1.627 0.0 . . . . . . . . . . 6559 3
144 . 1 1 23 23 ARG HD2 H 1 2.528 0.0 . . . . . . . . . . 6559 3
145 . 1 1 23 23 ARG CA C 13 56.242 0.0 . . . . . . . . . . 6559 3
146 . 1 1 23 23 ARG CB C 13 29.534 0.0 . . . . . . . . . . 6559 3
147 . 1 1 23 23 ARG CG C 13 27.319 0.0 . . . . . . . . . . 6559 3
148 . 1 1 23 23 ARG CD C 13 43.517 0.0 . . . . . . . . . . 6559 3
149 . 1 1 24 24 THR HA H 1 4.934 0.0 . . . . . . . . . . 6559 3
150 . 1 1 24 24 THR HB H 1 4.031 0.0 . . . . . . . . . . 6559 3
151 . 1 1 24 24 THR HG21 H 1 0.913 0.0 . . . . . . . . . . 6559 3
152 . 1 1 24 24 THR HG22 H 1 0.913 0.0 . . . . . . . . . . 6559 3
153 . 1 1 24 24 THR HG23 H 1 0.913 0.0 . . . . . . . . . . 6559 3
154 . 1 1 24 24 THR CA C 13 63.587 0.0 . . . . . . . . . . 6559 3
155 . 1 1 24 24 THR CB C 13 70.266 0.0 . . . . . . . . . . 6559 3
156 . 1 1 24 24 THR CG2 C 13 22.455 0.0 . . . . . . . . . . 6559 3
157 . 1 1 25 25 TYR HA H 1 4.987 0.0 . . . . . . . . . . 6559 3
158 . 1 1 25 25 TYR HB2 H 1 2.699 0.0 . . . . . . . . . . 6559 3
159 . 1 1 25 25 TYR HB3 H 1 2.385 0.0 . . . . . . . . . . 6559 3
160 . 1 1 25 25 TYR HD1 H 1 6.841 0.0 . . . . . . . . . . 6559 3
161 . 1 1 25 25 TYR HE1 H 1 6.245 0.0 . . . . . . . . . . 6559 3
162 . 1 1 25 25 TYR CA C 13 55.558 0.0 . . . . . . . . . . 6559 3
163 . 1 1 25 25 TYR CB C 13 40.415 0.0 . . . . . . . . . . 6559 3
164 . 1 1 25 25 TYR CD1 C 13 133.906 0.0 . . . . . . . . . . 6559 3
165 . 1 1 25 25 TYR CE1 C 13 118.222 0.0 . . . . . . . . . . 6559 3
166 . 1 1 26 26 TYR HA H 1 5.376 0.0 . . . . . . . . . . 6559 3
167 . 1 1 26 26 TYR HB2 H 1 2.889 0.0 . . . . . . . . . . 6559 3
168 . 1 1 26 26 TYR HB3 H 1 2.716 0.0 . . . . . . . . . . 6559 3
169 . 1 1 26 26 TYR HD1 H 1 6.837 0.0 . . . . . . . . . . 6559 3
170 . 1 1 26 26 TYR HE1 H 1 6.688 0.0 . . . . . . . . . . 6559 3
171 . 1 1 26 26 TYR CA C 13 56.773 0.0 . . . . . . . . . . 6559 3
172 . 1 1 26 26 TYR CB C 13 41.438 0.0 . . . . . . . . . . 6559 3
173 . 1 1 26 26 TYR CD1 C 13 133.928 0.0 . . . . . . . . . . 6559 3
174 . 1 1 26 26 TYR CE1 C 13 117.671 0.0 . . . . . . . . . . 6559 3
175 . 1 1 27 27 TYR HA H 1 5.724 0.0 . . . . . . . . . . 6559 3
176 . 1 1 27 27 TYR HB2 H 1 2.694 0.0 . . . . . . . . . . 6559 3
177 . 1 1 27 27 TYR HD1 H 1 6.979 0.0 . . . . . . . . . . 6559 3
178 . 1 1 27 27 TYR HE1 H 1 6.581 0.0 . . . . . . . . . . 6559 3
179 . 1 1 27 27 TYR CA C 13 56.191 0.0 . . . . . . . . . . 6559 3
180 . 1 1 27 27 TYR CB C 13 43.329 0.0 . . . . . . . . . . 6559 3
181 . 1 1 27 27 TYR CD1 C 13 133.642 0.0 . . . . . . . . . . 6559 3
182 . 1 1 27 27 TYR CE1 C 13 117.888 0.0 . . . . . . . . . . 6559 3
183 . 1 1 28 28 ASN HA H 1 4.442 0.0 . . . . . . . . . . 6559 3
184 . 1 1 28 28 ASN HB2 H 1 2.300 0.0 . . . . . . . . . . 6559 3
185 . 1 1 28 28 ASN HB3 H 1 0.035 0.0 . . . . . . . . . . 6559 3
186 . 1 1 28 28 ASN CA C 13 51.575 0.0 . . . . . . . . . . 6559 3
187 . 1 1 28 28 ASN CB C 13 38.310 0.0 . . . . . . . . . . 6559 3
188 . 1 1 29 29 THR HA H 1 3.670 0.0 . . . . . . . . . . 6559 3
189 . 1 1 29 29 THR HB H 1 4.275 0.0 . . . . . . . . . . 6559 3
190 . 1 1 29 29 THR HG21 H 1 1.383 0.0 . . . . . . . . . . 6559 3
191 . 1 1 29 29 THR HG22 H 1 1.383 0.0 . . . . . . . . . . 6559 3
192 . 1 1 29 29 THR HG23 H 1 1.383 0.0 . . . . . . . . . . 6559 3
193 . 1 1 29 29 THR CA C 13 64.379 0.0 . . . . . . . . . . 6559 3
194 . 1 1 29 29 THR CB C 13 69.058 0.0 . . . . . . . . . . 6559 3
195 . 1 1 29 29 THR CG2 C 13 22.435 0.0 . . . . . . . . . . 6559 3
196 . 1 1 30 30 GLU HA H 1 4.293 0.0 . . . . . . . . . . 6559 3
197 . 1 1 30 30 GLU HB2 H 1 2.070 0.0 . . . . . . . . . . 6559 3
198 . 1 1 30 30 GLU HG2 H 1 2.301 0.0 . . . . . . . . . . 6559 3
199 . 1 1 30 30 GLU CA C 13 57.851 0.0 . . . . . . . . . . 6559 3
200 . 1 1 30 30 GLU CB C 13 28.945 0.0 . . . . . . . . . . 6559 3
201 . 1 1 30 30 GLU CG C 13 33.302 0.0 . . . . . . . . . . 6559 3
202 . 1 1 31 31 THR HA H 1 4.088 0.0 . . . . . . . . . . 6559 3
203 . 1 1 31 31 THR HB H 1 4.249 0.0 . . . . . . . . . . 6559 3
204 . 1 1 31 31 THR HG21 H 1 0.942 0.0 . . . . . . . . . . 6559 3
205 . 1 1 31 31 THR HG22 H 1 0.942 0.0 . . . . . . . . . . 6559 3
206 . 1 1 31 31 THR HG23 H 1 0.942 0.0 . . . . . . . . . . 6559 3
207 . 1 1 31 31 THR CA C 13 61.838 0.0 . . . . . . . . . . 6559 3
208 . 1 1 31 31 THR CB C 13 70.238 0.0 . . . . . . . . . . 6559 3
209 . 1 1 31 31 THR CG2 C 13 21.176 0.0 . . . . . . . . . . 6559 3
210 . 1 1 32 32 LYS HA H 1 3.630 0.0 . . . . . . . . . . 6559 3
211 . 1 1 32 32 LYS HB2 H 1 2.101 0.0 . . . . . . . . . . 6559 3
212 . 1 1 32 32 LYS HB3 H 1 2.050 0.0 . . . . . . . . . . 6559 3
213 . 1 1 32 32 LYS HG2 H 1 1.192 0.0 . . . . . . . . . . 6559 3
214 . 1 1 32 32 LYS HD2 H 1 1.610 0.0 . . . . . . . . . . 6559 3
215 . 1 1 32 32 LYS HE2 H 1 2.966 0.0 . . . . . . . . . . 6559 3
216 . 1 1 32 32 LYS CA C 13 57.506 0.0 . . . . . . . . . . 6559 3
217 . 1 1 32 32 LYS CB C 13 28.632 0.0 . . . . . . . . . . 6559 3
218 . 1 1 32 32 LYS CG C 13 25.261 0.0 . . . . . . . . . . 6559 3
219 . 1 1 32 32 LYS CD C 13 29.123 0.0 . . . . . . . . . . 6559 3
220 . 1 1 32 32 LYS CE C 13 42.324 0.0 . . . . . . . . . . 6559 3
221 . 1 1 33 33 GLN HA H 1 4.450 0.0 . . . . . . . . . . 6559 3
222 . 1 1 33 33 GLN HB2 H 1 2.030 0.0 . . . . . . . . . . 6559 3
223 . 1 1 33 33 GLN HB3 H 1 1.730 0.0 . . . . . . . . . . 6559 3
224 . 1 1 33 33 GLN HG2 H 1 2.292 0.0 . . . . . . . . . . 6559 3
225 . 1 1 33 33 GLN CA C 13 55.000 0.0 . . . . . . . . . . 6559 3
226 . 1 1 33 33 GLN CB C 13 31.566 0.0 . . . . . . . . . . 6559 3
227 . 1 1 33 33 GLN CG C 13 33.690 0.0 . . . . . . . . . . 6559 3
228 . 1 1 34 34 SER HA H 1 6.105 0.0 . . . . . . . . . . 6559 3
229 . 1 1 34 34 SER HB2 H 1 3.652 0.0 . . . . . . . . . . 6559 3
230 . 1 1 34 34 SER HB3 H 1 3.578 0.0 . . . . . . . . . . 6559 3
231 . 1 1 34 34 SER CA C 13 56.796 0.0 . . . . . . . . . . 6559 3
232 . 1 1 34 34 SER CB C 13 66.351 0.0 . . . . . . . . . . 6559 3
233 . 1 1 35 35 THR HB H 1 4.216 0.0 . . . . . . . . . . 6559 3
234 . 1 1 35 35 THR HG21 H 1 1.194 0.0 . . . . . . . . . . 6559 3
235 . 1 1 35 35 THR HG22 H 1 1.194 0.0 . . . . . . . . . . 6559 3
236 . 1 1 35 35 THR HG23 H 1 1.194 0.0 . . . . . . . . . . 6559 3
237 . 1 1 35 35 THR CB C 13 69.862 0.0 . . . . . . . . . . 6559 3
238 . 1 1 35 35 THR CG2 C 13 20.559 0.0 . . . . . . . . . . 6559 3
239 . 1 1 36 36 TRP HA H 1 5.143 0.0 . . . . . . . . . . 6559 3
240 . 1 1 36 36 TRP HB2 H 1 3.671 0.0 . . . . . . . . . . 6559 3
241 . 1 1 36 36 TRP HB3 H 1 3.173 0.0 . . . . . . . . . . 6559 3
242 . 1 1 36 36 TRP HD1 H 1 7.361 0.0 . . . . . . . . . . 6559 3
243 . 1 1 36 36 TRP HE3 H 1 8.134 0.0 . . . . . . . . . . 6559 3
244 . 1 1 36 36 TRP HZ2 H 1 7.347 0.0 . . . . . . . . . . 6559 3
245 . 1 1 36 36 TRP HZ3 H 1 6.897 0.0 . . . . . . . . . . 6559 3
246 . 1 1 36 36 TRP HH2 H 1 7.077 0.0 . . . . . . . . . . 6559 3
247 . 1 1 36 36 TRP CA C 13 58.162 0.0 . . . . . . . . . . 6559 3
248 . 1 1 36 36 TRP CB C 13 31.024 0.0 . . . . . . . . . . 6559 3
249 . 1 1 36 36 TRP CD1 C 13 128.289 0.0 . . . . . . . . . . 6559 3
250 . 1 1 36 36 TRP CE3 C 13 121.995 0.0 . . . . . . . . . . 6559 3
251 . 1 1 36 36 TRP CZ2 C 13 114.894 0.0 . . . . . . . . . . 6559 3
252 . 1 1 36 36 TRP CZ3 C 13 122.596 0.0 . . . . . . . . . . 6559 3
253 . 1 1 36 36 TRP CH2 C 13 124.559 0.0 . . . . . . . . . . 6559 3
254 . 1 1 37 37 GLU HA H 1 4.447 0.0 . . . . . . . . . . 6559 3
255 . 1 1 37 37 GLU HB2 H 1 1.855 0.0 . . . . . . . . . . 6559 3
256 . 1 1 37 37 GLU HG2 H 1 2.382 0.0 . . . . . . . . . . 6559 3
257 . 1 1 37 37 GLU CA C 13 54.517 0.0 . . . . . . . . . . 6559 3
258 . 1 1 37 37 GLU CB C 13 29.420 0.0 . . . . . . . . . . 6559 3
259 . 1 1 37 37 GLU CG C 13 33.071 0.0 . . . . . . . . . . 6559 3
260 . 1 1 38 38 LYS HA H 1 2.914 0.0 . . . . . . . . . . 6559 3
261 . 1 1 38 38 LYS HB2 H 1 1.356 0.0 . . . . . . . . . . 6559 3
262 . 1 1 38 38 LYS HB3 H 1 1.271 0.0 . . . . . . . . . . 6559 3
263 . 1 1 38 38 LYS HG2 H 1 1.019 0.0 . . . . . . . . . . 6559 3
264 . 1 1 38 38 LYS HG3 H 1 0.822 0.0 . . . . . . . . . . 6559 3
265 . 1 1 38 38 LYS CA C 13 54.600 0.0 . . . . . . . . . . 6559 3
266 . 1 1 38 38 LYS CB C 13 32.454 0.0 . . . . . . . . . . 6559 3
267 . 1 1 38 38 LYS CG C 13 24.062 0.0 . . . . . . . . . . 6559 3
268 . 1 1 39 39 PRO HA H 1 3.930 0.0 . . . . . . . . . . 6559 3
269 . 1 1 39 39 PRO HB2 H 1 1.171 0.0 . . . . . . . . . . 6559 3
270 . 1 1 39 39 PRO HG2 H 1 0.777 0.0 . . . . . . . . . . 6559 3
271 . 1 1 39 39 PRO HG3 H 1 0.385 0.0 . . . . . . . . . . 6559 3
272 . 1 1 39 39 PRO HD2 H 1 2.511 0.0 . . . . . . . . . . 6559 3
273 . 1 1 39 39 PRO HD3 H 1 2.338 0.0 . . . . . . . . . . 6559 3
274 . 1 1 39 39 PRO CA C 13 62.608 0.0 . . . . . . . . . . 6559 3
275 . 1 1 39 39 PRO CB C 13 31.879 0.0 . . . . . . . . . . 6559 3
276 . 1 1 39 39 PRO CG C 13 26.108 0.0 . . . . . . . . . . 6559 3
277 . 1 1 39 39 PRO CD C 13 50.469 0.0 . . . . . . . . . . 6559 3
278 . 1 1 40 40 ASP HA H 1 4.570 0.0 . . . . . . . . . . 6559 3
279 . 1 1 40 40 ASP HB2 H 1 2.815 0.0 . . . . . . . . . . 6559 3
280 . 1 1 40 40 ASP HB3 H 1 2.746 0.0 . . . . . . . . . . 6559 3
281 . 1 1 40 40 ASP CA C 13 52.986 0.0 . . . . . . . . . . 6559 3
282 . 1 1 40 40 ASP CB C 13 38.401 0.0 . . . . . . . . . . 6559 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_chemical_shift_set_4
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_4
_Assigned_chem_shift_list.Entry_ID 6559
_Assigned_chem_shift_list.ID 4
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_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 $sample_1 . 6559 4
. . 2 $sample_2 . 6559 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 . 2 2 1 1 ALA HA H 1 4.545 0.0 . . . . . . . . . . 6559 4
2 . 2 2 1 1 ALA HB1 H 1 1.300 0.0 . . . . . . . . . . 6559 4
3 . 2 2 1 1 ALA HB2 H 1 1.300 0.0 . . . . . . . . . . 6559 4
4 . 2 2 1 1 ALA HB3 H 1 1.300 0.0 . . . . . . . . . . 6559 4
5 . 2 2 2 2 PRO HA H 1 4.678 0.0 . . . . . . . . . . 6559 4
6 . 2 2 2 2 PRO HB2 H 1 2.286 0.0 . . . . . . . . . . 6559 4
7 . 2 2 2 2 PRO HB3 H 1 1.990 0.0 . . . . . . . . . . 6559 4
8 . 2 2 2 2 PRO HG2 H 1 1.880 0.0 . . . . . . . . . . 6559 4
9 . 2 2 2 2 PRO HD2 H 1 3.793 0.0 . . . . . . . . . . 6559 4
10 . 2 2 2 2 PRO HD3 H 1 3.580 0.0 . . . . . . . . . . 6559 4
11 . 2 2 3 3 PRO HA H 1 4.427 0.0 . . . . . . . . . . 6559 4
12 . 2 2 3 3 PRO HB2 H 1 2.222 0.0 . . . . . . . . . . 6559 4
13 . 2 2 3 3 PRO HB3 H 1 1.962 0.0 . . . . . . . . . . 6559 4
14 . 2 2 3 3 PRO HG2 H 1 1.849 0.0 . . . . . . . . . . 6559 4
15 . 2 2 3 3 PRO HD2 H 1 3.757 0.0 . . . . . . . . . . 6559 4
16 . 2 2 3 3 PRO HD3 H 1 3.589 0.0 . . . . . . . . . . 6559 4
17 . 2 2 4 4 THR HA H 1 4.502 0.0 . . . . . . . . . . 6559 4
18 . 2 2 4 4 THR HB H 1 4.038 0.0 . . . . . . . . . . 6559 4
19 . 2 2 4 4 THR HG21 H 1 1.209 0.0 . . . . . . . . . . 6559 4
20 . 2 2 4 4 THR HG22 H 1 1.209 0.0 . . . . . . . . . . 6559 4
21 . 2 2 4 4 THR HG23 H 1 1.209 0.0 . . . . . . . . . . 6559 4
22 . 2 2 5 5 PRO HA H 1 4.608 0.0 . . . . . . . . . . 6559 4
23 . 2 2 5 5 PRO HB2 H 1 2.292 0.0 . . . . . . . . . . 6559 4
24 . 2 2 5 5 PRO HG2 H 1 1.914 0.0 . . . . . . . . . . 6559 4
25 . 2 2 5 5 PRO HD2 H 1 3.816 0.0 . . . . . . . . . . 6559 4
26 . 2 2 6 6 PRO HA H 1 4.631 0.0 . . . . . . . . . . 6559 4
27 . 2 2 6 6 PRO HB2 H 1 2.121 0.0 . . . . . . . . . . 6559 4
28 . 2 2 6 6 PRO HB3 H 1 1.883 0.0 . . . . . . . . . . 6559 4
29 . 2 2 6 6 PRO HG2 H 1 1.814 0.0 . . . . . . . . . . 6559 4
30 . 2 2 6 6 PRO HD2 H 1 3.713 0.0 . . . . . . . . . . 6559 4
31 . 2 2 6 6 PRO HD3 H 1 3.490 0.0 . . . . . . . . . . 6559 4
32 . 2 2 7 7 PRO HA H 1 4.386 0.0 . . . . . . . . . . 6559 4
33 . 2 2 7 7 PRO HB2 H 1 2.213 0.0 . . . . . . . . . . 6559 4
34 . 2 2 7 7 PRO HB3 H 1 1.957 0.0 . . . . . . . . . . 6559 4
35 . 2 2 7 7 PRO HG2 H 1 1.847 0.0 . . . . . . . . . . 6559 4
36 . 2 2 7 7 PRO HD2 H 1 3.727 0.0 . . . . . . . . . . 6559 4
37 . 2 2 7 7 PRO HD3 H 1 3.540 0.0 . . . . . . . . . . 6559 4
38 . 2 2 8 8 LEU H H 1 8.177 0.0 . . . . . . . . . . 6559 4
39 . 2 2 8 8 LEU HA H 1 4.470 0.0 . . . . . . . . . . 6559 4
40 . 2 2 8 8 LEU HB2 H 1 1.674 0.0 . . . . . . . . . . 6559 4
41 . 2 2 8 8 LEU HB3 H 1 1.524 0.0 . . . . . . . . . . 6559 4
42 . 2 2 8 8 LEU HG H 1 1.494 0.0 . . . . . . . . . . 6559 4
43 . 2 2 8 8 LEU HD11 H 1 0.923 0.0 . . . . . . . . . . 6559 4
44 . 2 2 8 8 LEU HD12 H 1 0.923 0.0 . . . . . . . . . . 6559 4
45 . 2 2 8 8 LEU HD13 H 1 0.923 0.0 . . . . . . . . . . 6559 4
46 . 2 2 8 8 LEU HD21 H 1 0.871 0.0 . . . . . . . . . . 6559 4
47 . 2 2 8 8 LEU HD22 H 1 0.871 0.0 . . . . . . . . . . 6559 4
48 . 2 2 8 8 LEU HD23 H 1 0.871 0.0 . . . . . . . . . . 6559 4
49 . 2 2 9 9 PRO HA H 1 4.630 0.0 . . . . . . . . . . 6559 4
50 . 2 2 9 9 PRO HB2 H 1 2.115 0.0 . . . . . . . . . . 6559 4
51 . 2 2 9 9 PRO HB3 H 1 1.886 0.0 . . . . . . . . . . 6559 4
52 . 2 2 9 9 PRO HG2 H 1 1.832 0.0 . . . . . . . . . . 6559 4
53 . 2 2 9 9 PRO HD2 H 1 3.713 0.0 . . . . . . . . . . 6559 4
54 . 2 2 9 9 PRO HD3 H 1 3.474 0.0 . . . . . . . . . . 6559 4
55 . 2 2 10 10 PRO HA H 1 4.367 0.0 . . . . . . . . . . 6559 4
56 . 2 2 10 10 PRO HB2 H 1 2.267 0.0 . . . . . . . . . . 6559 4
57 . 2 2 10 10 PRO HB3 H 1 2.002 0.0 . . . . . . . . . . 6559 4
58 . 2 2 10 10 PRO HG2 H 1 1.913 0.0 . . . . . . . . . . 6559 4
59 . 2 2 10 10 PRO HD2 H 1 3.787 0.0 . . . . . . . . . . 6559 4
60 . 2 2 10 10 PRO HD3 H 1 3.620 0.0 . . . . . . . . . . 6559 4
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