Content for NMR-STAR saveframe, "assigned_chemical_shifts_1"
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 52337
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name Abeta40_polymorph_1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D DARR' . . . 52337 1
2 '2D PDSD' . . . 52337 1
3 '2D NCA' . . . 52337 1
4 '3D NCACX' . . . 52337 1
5 '3D NCOCX' . . . 52337 1
6 '3D NCACX' . . . 52337 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 . . 52337 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_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 ASP C C 13 171.504 0.056 . 1 . . . . . 1 ASP C . 52337 1
2 . 1 . 1 1 1 ASP CA C 13 51.238 0.076 . 1 . . . . . 1 ASP CA . 52337 1
3 . 1 . 1 1 1 ASP CB C 13 42.319 0.045 . 1 . . . . . 1 ASP CB . 52337 1
4 . 1 . 1 1 1 ASP CG C 13 178.789 0.046 . 1 . . . . . 1 ASP CG . 52337 1
5 . 1 . 1 1 1 ASP N N 15 123.338 0.073 . 1 . . . . . 1 ASP N . 52337 1
6 . 1 . 1 2 2 ALA C C 13 174.021 0.049 . 1 . . . . . 2 ALA C . 52337 1
7 . 1 . 1 2 2 ALA CA C 13 48.438 0.038 . 1 . . . . . 2 ALA CA . 52337 1
8 . 1 . 1 2 2 ALA CB C 13 20.529 0.018 . 1 . . . . . 2 ALA CB . 52337 1
9 . 1 . 1 2 2 ALA N N 15 122.609 0.162 . 1 . . . . . 2 ALA N . 52337 1
10 . 1 . 1 5 5 ARG C C 13 171.717 0.068 . 1 . . . . . 5 ARG C . 52337 1
11 . 1 . 1 5 5 ARG CA C 13 52.400 0.037 . 1 . . . . . 5 ARG CA . 52337 1
12 . 1 . 1 5 5 ARG CB C 13 30.631 0.054 . 1 . . . . . 5 ARG CB . 52337 1
13 . 1 . 1 5 5 ARG CG C 13 25.432 0.021 . 1 . . . . . 5 ARG CG . 52337 1
14 . 1 . 1 5 5 ARG CD C 13 41.667 0.051 . 1 . . . . . 5 ARG CD . 52337 1
15 . 1 . 1 5 5 ARG N N 15 128.152 0.214 . 1 . . . . . 5 ARG N . 52337 1
16 . 1 . 1 5 5 ARG NE N 15 84.834 0.122 . 1 . . . . . 5 ARG NE . 52337 1
17 . 1 . 1 6 6 HIS C C 13 173.715 0.032 . 1 . . . . . 6 HIS C . 52337 1
18 . 1 . 1 6 6 HIS CA C 13 52.076 0.063 . 1 . . . . . 6 HIS CA . 52337 1
19 . 1 . 1 6 6 HIS CB C 13 30.034 0.024 . 1 . . . . . 6 HIS CB . 52337 1
20 . 1 . 1 6 6 HIS CG C 13 128.784 0.088 . 1 . . . . . 6 HIS CG . 52337 1
21 . 1 . 1 6 6 HIS CD2 C 13 118.438 0.092 . 1 . . . . . 6 HIS CD2 . 52337 1
22 . 1 . 1 6 6 HIS N N 15 126.030 0.138 . 1 . . . . . 6 HIS N . 52337 1
23 . 1 . 1 7 7 ASP C C 13 175.811 0.063 . 1 . . . . . 7 ASP C . 52337 1
24 . 1 . 1 7 7 ASP CA C 13 54.547 0.037 . 1 . . . . . 7 ASP CA . 52337 1
25 . 1 . 1 7 7 ASP CB C 13 36.783 0.038 . 1 . . . . . 7 ASP CB . 52337 1
26 . 1 . 1 7 7 ASP CG C 13 177.109 0.013 . 1 . . . . . 7 ASP CG . 52337 1
27 . 1 . 1 7 7 ASP N N 15 126.178 0.054 . 1 . . . . . 7 ASP N . 52337 1
28 . 1 . 1 8 8 SER C C 13 170.525 0.025 . 1 . . . . . 8 SER C . 52337 1
29 . 1 . 1 8 8 SER CA C 13 55.804 0.050 . 1 . . . . . 8 SER CA . 52337 1
30 . 1 . 1 8 8 SER CB C 13 63.289 0.032 . 1 . . . . . 8 SER CB . 52337 1
31 . 1 . 1 8 8 SER N N 15 121.207 0.105 . 1 . . . . . 8 SER N . 52337 1
32 . 1 . 1 9 9 GLY C C 13 170.574 0.040 . 1 . . . . . 9 GLY C . 52337 1
33 . 1 . 1 9 9 GLY CA C 13 42.816 0.058 . 1 . . . . . 9 GLY CA . 52337 1
34 . 1 . 1 9 9 GLY N N 15 112.751 0.095 . 1 . . . . . 9 GLY N . 52337 1
35 . 1 . 1 13 13 HIS C C 13 172.985 0.003 . 1 . . . . . 13 HIS C . 52337 1
36 . 1 . 1 13 13 HIS CA C 13 58.182 0.010 . 1 . . . . . 13 HIS CA . 52337 1
37 . 1 . 1 14 14 HIS CA C 13 58.427 0.069 . 1 . . . . . 14 HIS CA . 52337 1
38 . 1 . 1 14 14 HIS CG C 13 134.445 0.036 . 1 . . . . . 14 HIS CG . 52337 1
39 . 1 . 1 14 14 HIS CD2 C 13 117.517 0.003 . 1 . . . . . 14 HIS CD2 . 52337 1
40 . 1 . 1 14 14 HIS N N 15 113.679 0.001 . 1 . . . . . 14 HIS N . 52337 1
41 . 1 . 1 15 15 GLN C C 13 173.282 0.105 . 1 . . . . . 15 GLN C . 52337 1
42 . 1 . 1 15 15 GLN CA C 13 52.737 0.031 . 1 . . . . . 15 GLN CA . 52337 1
43 . 1 . 1 15 15 GLN CB C 13 30.243 0.048 . 1 . . . . . 15 GLN CB . 52337 1
44 . 1 . 1 15 15 GLN CG C 13 34.433 0.031 . 1 . . . . . 15 GLN CG . 52337 1
45 . 1 . 1 15 15 GLN CD C 13 180.944 0.083 . 1 . . . . . 15 GLN CD . 52337 1
46 . 1 . 1 15 15 GLN N N 15 117.750 0.056 . 1 . . . . . 15 GLN N . 52337 1
47 . 1 . 1 16 16 LYS C C 13 172.876 0.081 . 1 . . . . . 16 LYS C . 52337 1
48 . 1 . 1 16 16 LYS CA C 13 52.617 0.074 . 1 . . . . . 16 LYS CA . 52337 1
49 . 1 . 1 16 16 LYS CB C 13 34.183 0.060 . 1 . . . . . 16 LYS CB . 52337 1
50 . 1 . 1 16 16 LYS CG C 13 24.023 0.119 . 1 . . . . . 16 LYS CG . 52337 1
51 . 1 . 1 16 16 LYS CD C 13 28.051 0.071 . 1 . . . . . 16 LYS CD . 52337 1
52 . 1 . 1 16 16 LYS CE C 13 40.318 0.052 . 1 . . . . . 16 LYS CE . 52337 1
53 . 1 . 1 16 16 LYS N N 15 123.413 0.168 . 1 . . . . . 16 LYS N . 52337 1
54 . 1 . 1 16 16 LYS NZ N 15 33.542 0.221 . 1 . . . . . 16 LYS NZ . 52337 1
55 . 1 . 1 17 17 LEU C C 13 172.753 0.073 . 1 . . . . . 17 LEU C . 52337 1
56 . 1 . 1 17 17 LEU CA C 13 53.872 0.054 . 1 . . . . . 17 LEU CA . 52337 1
57 . 1 . 1 17 17 LEU CB C 13 36.918 0.039 . 1 . . . . . 17 LEU CB . 52337 1
58 . 1 . 1 17 17 LEU CG C 13 25.416 0.033 . 1 . . . . . 17 LEU CG . 52337 1
59 . 1 . 1 17 17 LEU CD1 C 13 24.572 0.050 . 1 . . . . . 17 LEU CD1 . 52337 1
60 . 1 . 1 17 17 LEU CD2 C 13 23.195 0.034 . 1 . . . . . 17 LEU CD2 . 52337 1
61 . 1 . 1 17 17 LEU N N 15 124.412 0.177 . 1 . . . . . 17 LEU N . 52337 1
62 . 1 . 1 18 18 VAL C C 13 171.717 0.069 . 1 . . . . . 18 VAL C . 52337 1
63 . 1 . 1 18 18 VAL CA C 13 58.064 0.058 . 1 . . . . . 18 VAL CA . 52337 1
64 . 1 . 1 18 18 VAL CB C 13 36.047 0.069 . 1 . . . . . 18 VAL CB . 52337 1
65 . 1 . 1 18 18 VAL CG1 C 13 18.779 0.018 . 1 . . . . . 18 VAL CG1 . 52337 1
66 . 1 . 1 18 18 VAL CG2 C 13 22.241 0.050 . 1 . . . . . 18 VAL CG2 . 52337 1
67 . 1 . 1 18 18 VAL N N 15 116.128 0.158 . 1 . . . . . 18 VAL N . 52337 1
68 . 1 . 1 19 19 PHE C C 13 169.857 0.033 . 1 . . . . . 19 PHE C . 52337 1
69 . 1 . 1 19 19 PHE CA C 13 54.861 0.067 . 1 . . . . . 19 PHE CA . 52337 1
70 . 1 . 1 19 19 PHE CB C 13 40.979 0.041 . 1 . . . . . 19 PHE CB . 52337 1
71 . 1 . 1 19 19 PHE N N 15 125.310 0.190 . 1 . . . . . 19 PHE N . 52337 1
72 . 1 . 1 20 20 PHE C C 13 171.053 0.076 . 1 . . . . . 20 PHE C . 52337 1
73 . 1 . 1 20 20 PHE CA C 13 53.804 0.086 . 1 . . . . . 20 PHE CA . 52337 1
74 . 1 . 1 20 20 PHE CB C 13 40.983 0.028 . 1 . . . . . 20 PHE CB . 52337 1
75 . 1 . 1 20 20 PHE N N 15 130.388 0.046 . 1 . . . . . 20 PHE N . 52337 1
76 . 1 . 1 21 21 ALA C C 13 174.946 0.053 . 1 . . . . . 21 ALA C . 52337 1
77 . 1 . 1 21 21 ALA CA C 13 47.693 0.046 . 1 . . . . . 21 ALA CA . 52337 1
78 . 1 . 1 21 21 ALA CB C 13 20.879 0.053 . 1 . . . . . 21 ALA CB . 52337 1
79 . 1 . 1 21 21 ALA N N 15 124.847 0.074 . 1 . . . . . 21 ALA N . 52337 1
80 . 1 . 1 22 22 GLU C C 13 174.845 0.043 . 1 . . . . . 22 GLU C . 52337 1
81 . 1 . 1 22 22 GLU CA C 13 57.318 0.057 . 1 . . . . . 22 GLU CA . 52337 1
82 . 1 . 1 22 22 GLU CB C 13 26.510 0.035 . 1 . . . . . 22 GLU CB . 52337 1
83 . 1 . 1 22 22 GLU CG C 13 32.943 0.059 . 1 . . . . . 22 GLU CG . 52337 1
84 . 1 . 1 22 22 GLU CD C 13 182.273 0.047 . 1 . . . . . 22 GLU CD . 52337 1
85 . 1 . 1 22 22 GLU N N 15 111.940 0.162 . 1 . . . . . 22 GLU N . 52337 1
86 . 1 . 1 23 23 ASP C C 13 173.318 0.052 . 1 . . . . . 23 ASP C . 52337 1
87 . 1 . 1 23 23 ASP CA C 13 50.534 0.064 . 1 . . . . . 23 ASP CA . 52337 1
88 . 1 . 1 23 23 ASP CB C 13 41.878 0.046 . 1 . . . . . 23 ASP CB . 52337 1
89 . 1 . 1 23 23 ASP CG C 13 180.002 0.040 . 1 . . . . . 23 ASP CG . 52337 1
90 . 1 . 1 23 23 ASP N N 15 115.637 0.159 . 1 . . . . . 23 ASP N . 52337 1
91 . 1 . 1 24 24 VAL C C 13 173.005 0.058 . 1 . . . . . 24 VAL C . 52337 1
92 . 1 . 1 24 24 VAL CA C 13 58.248 0.056 . 1 . . . . . 24 VAL CA . 52337 1
93 . 1 . 1 24 24 VAL CB C 13 31.018 0.050 . 1 . . . . . 24 VAL CB . 52337 1
94 . 1 . 1 24 24 VAL CG1 C 13 18.691 0.033 . 1 . . . . . 24 VAL CG1 . 52337 1
95 . 1 . 1 24 24 VAL CG2 C 13 20.360 0.045 . 1 . . . . . 24 VAL CG2 . 52337 1
96 . 1 . 1 24 24 VAL N N 15 124.361 0.093 . 1 . . . . . 24 VAL N . 52337 1
97 . 1 . 1 25 25 GLY C C 13 171.367 0.076 . 1 . . . . . 25 GLY C . 52337 1
98 . 1 . 1 25 25 GLY CA C 13 43.418 0.079 . 1 . . . . . 25 GLY CA . 52337 1
99 . 1 . 1 25 25 GLY N N 15 112.578 0.045 . 1 . . . . . 25 GLY N . 52337 1
100 . 1 . 1 26 26 SER C C 13 172.109 0.050 . 1 . . . . . 26 SER C . 52337 1
101 . 1 . 1 26 26 SER CA C 13 57.579 0.074 . 1 . . . . . 26 SER CA . 52337 1
102 . 1 . 1 26 26 SER CB C 13 61.755 0.038 . 1 . . . . . 26 SER CB . 52337 1
103 . 1 . 1 26 26 SER N N 15 111.290 0.155 . 1 . . . . . 26 SER N . 52337 1
104 . 1 . 1 27 27 ASN C C 13 173.874 0.039 . 1 . . . . . 27 ASN C . 52337 1
105 . 1 . 1 27 27 ASN CA C 13 52.051 0.058 . 1 . . . . . 27 ASN CA . 52337 1
106 . 1 . 1 27 27 ASN CB C 13 38.399 0.032 . 1 . . . . . 27 ASN CB . 52337 1
107 . 1 . 1 27 27 ASN N N 15 117.751 0.018 . 1 . . . . . 27 ASN N . 52337 1
108 . 1 . 1 27 27 ASN ND2 N 15 118.089 0.118 . 1 . . . . . 27 ASN ND2 . 52337 1
109 . 1 . 1 28 28 LYS C C 13 174.120 0.053 . 1 . . . . . 28 LYS C . 52337 1
110 . 1 . 1 28 28 LYS CA C 13 52.461 0.082 . 1 . . . . . 28 LYS CA . 52337 1
111 . 1 . 1 28 28 LYS CB C 13 36.058 0.054 . 1 . . . . . 28 LYS CB . 52337 1
112 . 1 . 1 28 28 LYS CG C 13 24.868 0.050 . 1 . . . . . 28 LYS CG . 52337 1
113 . 1 . 1 28 28 LYS CD C 13 27.471 0.030 . 1 . . . . . 28 LYS CD . 52337 1
114 . 1 . 1 28 28 LYS CE C 13 42.399 0.052 . 1 . . . . . 28 LYS CE . 52337 1
115 . 1 . 1 28 28 LYS N N 15 117.797 0.126 . 1 . . . . . 28 LYS N . 52337 1
116 . 1 . 1 28 28 LYS NZ N 15 33.318 0.200 . 1 . . . . . 28 LYS NZ . 52337 1
117 . 1 . 1 29 29 GLY C C 13 171.547 0.032 . 1 . . . . . 29 GLY C . 52337 1
118 . 1 . 1 29 29 GLY CA C 13 47.109 0.093 . 1 . . . . . 29 GLY CA . 52337 1
119 . 1 . 1 29 29 GLY N N 15 115.939 0.747 . 1 . . . . . 29 GLY N . 52337 1
120 . 1 . 1 30 30 ALA C C 13 172.490 0.045 . 1 . . . . . 30 ALA C . 52337 1
121 . 1 . 1 30 30 ALA CA C 13 47.653 0.065 . 1 . . . . . 30 ALA CA . 52337 1
122 . 1 . 1 30 30 ALA CB C 13 20.902 0.018 . 1 . . . . . 30 ALA CB . 52337 1
123 . 1 . 1 30 30 ALA N N 15 115.327 0.072 . 1 . . . . . 30 ALA N . 52337 1
124 . 1 . 1 31 31 ILE C C 13 172.477 0.018 . 1 . . . . . 31 ILE C . 52337 1
125 . 1 . 1 31 31 ILE CA C 13 58.675 0.041 . 1 . . . . . 31 ILE CA . 52337 1
126 . 1 . 1 31 31 ILE CB C 13 38.758 0.041 . 1 . . . . . 31 ILE CB . 52337 1
127 . 1 . 1 31 31 ILE CG1 C 13 26.768 0.024 . 1 . . . . . 31 ILE CG1 . 52337 1
128 . 1 . 1 31 31 ILE CG2 C 13 15.873 0.020 . 1 . . . . . 31 ILE CG2 . 52337 1
129 . 1 . 1 31 31 ILE CD1 C 13 12.276 0.038 . 1 . . . . . 31 ILE CD1 . 52337 1
130 . 1 . 1 31 31 ILE N N 15 120.519 0.096 . 1 . . . . . 31 ILE N . 52337 1
131 . 1 . 1 32 32 ILE C C 13 172.235 0.090 . 1 . . . . . 32 ILE C . 52337 1
132 . 1 . 1 32 32 ILE CA C 13 56.444 0.053 . 1 . . . . . 32 ILE CA . 52337 1
133 . 1 . 1 32 32 ILE CB C 13 41.483 0.075 . 1 . . . . . 32 ILE CB . 52337 1
134 . 1 . 1 32 32 ILE CG1 C 13 25.222 0.075 . 1 . . . . . 32 ILE CG1 . 52337 1
135 . 1 . 1 32 32 ILE CG2 C 13 15.852 0.042 . 1 . . . . . 32 ILE CG2 . 52337 1
136 . 1 . 1 32 32 ILE CD1 C 13 12.472 0.050 . 1 . . . . . 32 ILE CD1 . 52337 1
137 . 1 . 1 32 32 ILE N N 15 123.860 0.106 . 1 . . . . . 32 ILE N . 52337 1
138 . 1 . 1 33 33 GLY C C 13 167.826 0.034 . 1 . . . . . 33 GLY C . 52337 1
139 . 1 . 1 33 33 GLY CA C 13 42.657 0.088 . 1 . . . . . 33 GLY CA . 52337 1
140 . 1 . 1 33 33 GLY N N 15 109.499 0.153 . 1 . . . . . 33 GLY N . 52337 1
141 . 1 . 1 34 34 LEU C C 13 171.804 0.011 . 1 . . . . . 34 LEU C . 52337 1
142 . 1 . 1 34 34 LEU CA C 13 51.502 0.067 . 1 . . . . . 34 LEU CA . 52337 1
143 . 1 . 1 34 34 LEU CB C 13 42.841 0.137 . 1 . . . . . 34 LEU CB . 52337 1
144 . 1 . 1 34 34 LEU CG C 13 26.211 0.108 . 1 . . . . . 34 LEU CG . 52337 1
145 . 1 . 1 34 34 LEU N N 15 125.963 0.146 . 1 . . . . . 34 LEU N . 52337 1
146 . 1 . 1 35 35 MET C C 13 171.810 0.038 . 1 . . . . . 35 MET C . 52337 1
147 . 1 . 1 35 35 MET CA C 13 52.799 0.051 . 1 . . . . . 35 MET CA . 52337 1
148 . 1 . 1 35 35 MET CB C 13 34.132 0.046 . 1 . . . . . 35 MET CB . 52337 1
149 . 1 . 1 35 35 MET CG C 13 31.977 0.041 . 1 . . . . . 35 MET CG . 52337 1
150 . 1 . 1 35 35 MET N N 15 120.641 0.082 . 1 . . . . . 35 MET N . 52337 1
151 . 1 . 1 36 36 VAL C C 13 172.639 0.068 . 1 . . . . . 36 VAL C . 52337 1
152 . 1 . 1 36 36 VAL CA C 13 57.731 0.055 . 1 . . . . . 36 VAL CA . 52337 1
153 . 1 . 1 36 36 VAL CB C 13 33.718 0.058 . 1 . . . . . 36 VAL CB . 52337 1
154 . 1 . 1 36 36 VAL N N 15 124.022 0.203 . 1 . . . . . 36 VAL N . 52337 1
155 . 1 . 1 37 37 GLY C C 13 170.410 0.018 . 1 . . . . . 37 GLY C . 52337 1
156 . 1 . 1 37 37 GLY CA C 13 45.915 0.081 . 1 . . . . . 37 GLY CA . 52337 1
157 . 1 . 1 37 37 GLY N N 15 116.097 0.166 . 1 . . . . . 37 GLY N . 52337 1
158 . 1 . 1 38 38 GLY C C 13 173.241 0.033 . 1 . . . . . 38 GLY C . 52337 1
159 . 1 . 1 38 38 GLY CA C 13 48.010 0.052 . 1 . . . . . 38 GLY CA . 52337 1
160 . 1 . 1 38 38 GLY N N 15 118.685 0.099 . 1 . . . . . 38 GLY N . 52337 1
161 . 1 . 1 39 39 VAL C C 13 172.392 0.058 . 1 . . . . . 39 VAL C . 52337 1
162 . 1 . 1 39 39 VAL CA C 13 58.575 0.083 . 1 . . . . . 39 VAL CA . 52337 1
163 . 1 . 1 39 39 VAL CB C 13 33.717 0.096 . 1 . . . . . 39 VAL CB . 52337 1
164 . 1 . 1 39 39 VAL CG1 C 13 19.322 0.128 . 1 . . . . . 39 VAL CG1 . 52337 1
165 . 1 . 1 39 39 VAL N N 15 119.311 0.003 . 1 . . . . . 39 VAL N . 52337 1
166 . 1 . 1 40 40 VAL C C 13 172.185 0.013 . 1 . . . . . 40 VAL C . 52337 1
167 . 1 . 1 40 40 VAL CA C 13 59.006 0.159 . 1 . . . . . 40 VAL CA . 52337 1
168 . 1 . 1 40 40 VAL CB C 13 32.593 0.173 . 1 . . . . . 40 VAL CB . 52337 1
169 . 1 . 1 40 40 VAL CG1 C 13 17.508 0.071 . 1 . . . . . 40 VAL CG1 . 52337 1
170 . 1 . 1 40 40 VAL N N 15 124.374 0.221 . 1 . . . . . 40 VAL N . 52337 1
stop_
save_