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 52281
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 20a-Frag4
_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 1H-13C HMQC' . . . 52281 1
2 '2D 1H-1H NOESY' . . . 52281 1
3 '2D 1H-1H TOCSY' . . . 52281 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 . . 52281 1
2 $software_2 . . 52281 1
3 $software_3 . . 52281 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 G H3' H 1 4.7324 0.0000 . 1 . . . . . 1222 G H3' . 52281 1
2 . 1 . 1 1 1 G H2' H 1 4.9128 0.0000 . 1 . . . . . 1222 G H2' . 52281 1
3 . 1 . 1 1 1 G H1' H 1 5.7911 0.0000 . 1 . . . . . 1222 G H1' . 52281 1
4 . 1 . 1 1 1 G C8 C 13 138.8524 0.0000 . 1 . . . . . 1222 G C8 . 52281 1
5 . 1 . 1 1 1 G H8 H 1 8.1461 0.0000 . 1 . . . . . 1222 G H8 . 52281 1
6 . 1 . 1 2 2 G H3' H 1 4.5463 0.0000 . 1 . . . . . 503 G H3' . 52281 1
7 . 1 . 1 2 2 G H2' H 1 4.5117 0.0000 . 1 . . . . . 503 G H2' . 52281 1
8 . 1 . 1 2 2 G H1' H 1 5.8759 0.0000 . 1 . . . . . 503 G H1' . 52281 1
9 . 1 . 1 2 2 G C8 C 13 136.1403 0.0000 . 1 . . . . . 503 G C8 . 52281 1
10 . 1 . 1 2 2 G H8 H 1 7.5960 0.0000 . 1 . . . . . 503 G H8 . 52281 1
11 . 1 . 1 3 3 C H3' H 1 4.5224 0.0000 . 1 . . . . . 504 C H3' . 52281 1
12 . 1 . 1 3 3 C H2' H 1 4.6145 0.0000 . 1 . . . . . 504 C H2' . 52281 1
13 . 1 . 1 3 3 C H1' H 1 5.5167 0.0000 . 1 . . . . . 504 C H1' . 52281 1
14 . 1 . 1 3 3 C H5 H 1 5.2728 0.0000 . 1 . . . . . 504 C H5 . 52281 1
15 . 1 . 1 3 3 C C6 C 13 140.0453 0.0000 . 1 . . . . . 504 C C6 . 52281 1
16 . 1 . 1 3 3 C H6 H 1 7.6045 0.0000 . 1 . . . . . 504 C H6 . 52281 1
17 . 1 . 1 4 4 A H3' H 1 4.6537 0.0000 . 1 . . . . . 505 A H3' . 52281 1
18 . 1 . 1 4 4 A H2' H 1 4.5269 0.0000 . 1 . . . . . 505 A H2' . 52281 1
19 . 1 . 1 4 4 A H1' H 1 5.9167 0.0000 . 1 . . . . . 505 A H1' . 52281 1
20 . 1 . 1 4 4 A C8 C 13 139.2669 0.0000 . 1 . . . . . 505 A C8 . 52281 1
21 . 1 . 1 4 4 A H8 H 1 7.9696 0.0000 . 1 . . . . . 505 A H8 . 52281 1
22 . 1 . 1 4 4 A C2 C 13 152.1570 0.0000 . 1 . . . . . 505 A C2 . 52281 1
23 . 1 . 1 4 4 A H2 H 1 7.0658 0.0000 . 1 . . . . . 505 A H2 . 52281 1
24 . 1 . 1 5 5 G H3' H 1 4.2877 0.0000 . 1 . . . . . 506 G H3' . 52281 1
25 . 1 . 1 5 5 G H2' H 1 4.4319 0.0000 . 1 . . . . . 506 G H2' . 52281 1
26 . 1 . 1 5 5 G H1' H 1 5.6761 0.0000 . 1 . . . . . 506 G H1' . 52281 1
27 . 1 . 1 5 5 G C8 C 13 137.2455 0.0000 . 1 . . . . . 506 G C8 . 52281 1
28 . 1 . 1 5 5 G H8 H 1 7.5303 0.0000 . 1 . . . . . 506 G H8 . 52281 1
29 . 1 . 1 6 6 G H3' H 1 4.5010 0.0000 . 1 . . . . . 507 G H3' . 52281 1
30 . 1 . 1 6 6 G H2' H 1 4.5089 0.0000 . 1 . . . . . 507 G H2' . 52281 1
31 . 1 . 1 6 6 G H1' H 1 5.8080 0.0000 . 1 . . . . . 507 G H1' . 52281 1
32 . 1 . 1 6 6 G C8 C 13 137.7420 0.0000 . 1 . . . . . 507 G C8 . 52281 1
33 . 1 . 1 6 6 G H8 H 1 7.7326 0.0000 . 1 . . . . . 507 G H8 . 52281 1
34 . 1 . 1 7 7 U H3' H 1 4.6371 0.0000 . 1 . . . . . 508 U H3' . 52281 1
35 . 1 . 1 7 7 U H2' H 1 4.5279 0.0000 . 1 . . . . . 508 U H2' . 52281 1
36 . 1 . 1 7 7 U H1' H 1 5.6656 0.0000 . 1 . . . . . 508 U H1' . 52281 1
37 . 1 . 1 7 7 U H5 H 1 5.3162 0.0000 . 1 . . . . . 508 U H5 . 52281 1
38 . 1 . 1 7 7 U C6 C 13 142.0007 0.0000 . 1 . . . . . 508 U C6 . 52281 1
39 . 1 . 1 7 7 U H6 H 1 7.7976 0.0000 . 1 . . . . . 508 U H6 . 52281 1
40 . 1 . 1 8 8 A H3' H 1 4.6656 0.0000 . 1 . . . . . 509 A H3' . 52281 1
41 . 1 . 1 8 8 A H2' H 1 4.7409 0.0000 . 1 . . . . . 509 A H2' . 52281 1
42 . 1 . 1 8 8 A H1' H 1 6.0197 0.0000 . 1 . . . . . 509 A H1' . 52281 1
43 . 1 . 1 8 8 A C8 C 13 139.6595 0.0000 . 1 . . . . . 509 A C8 . 52281 1
44 . 1 . 1 8 8 A H8 H 1 8.1078 0.0000 . 1 . . . . . 509 A H8 . 52281 1
45 . 1 . 1 8 8 A C2 C 13 152.1241 0.0000 . 1 . . . . . 509 A C2 . 52281 1
46 . 1 . 1 8 8 A H2 H 1 6.9284 0.0000 . 1 . . . . . 509 A H2 . 52281 1
47 . 1 . 1 9 9 G H3' H 1 4.3700 0.0000 . 1 . . . . . 510 G H3' . 52281 1
48 . 1 . 1 9 9 G H2' H 1 4.4238 0.0000 . 1 . . . . . 510 G H2' . 52281 1
49 . 1 . 1 9 9 G H1' H 1 5.5058 0.0000 . 1 . . . . . 510 G H1' . 52281 1
50 . 1 . 1 9 9 G C8 C 13 134.9769 0.0000 . 1 . . . . . 510 G C8 . 52281 1
51 . 1 . 1 9 9 G H8 H 1 7.0032 0.0000 . 1 . . . . . 510 G H8 . 52281 1
52 . 1 . 1 10 10 U H3' H 1 4.3461 0.0000 . 1 . . . . . 511 U H3' . 52281 1
53 . 1 . 1 10 10 U H2' H 1 4.2733 0.0000 . 1 . . . . . 511 U H2' . 52281 1
54 . 1 . 1 10 10 U H1' H 1 5.4457 0.0000 . 1 . . . . . 511 U H1' . 52281 1
55 . 1 . 1 10 10 U H5 H 1 5.0981 0.0000 . 1 . . . . . 511 U H5 . 52281 1
56 . 1 . 1 10 10 U C6 C 13 139.2591 0.0000 . 1 . . . . . 511 U C6 . 52281 1
57 . 1 . 1 10 10 U H6 H 1 7.2567 0.0000 . 1 . . . . . 511 U H6 . 52281 1
58 . 1 . 1 11 11 G H3' H 1 4.4705 0.0000 . 1 . . . . . 512 G H3' . 52281 1
59 . 1 . 1 11 11 G H2' H 1 4.5018 0.0000 . 1 . . . . . 512 G H2' . 52281 1
60 . 1 . 1 11 11 G H1' H 1 5.5926 0.0000 . 1 . . . . . 512 G H1' . 52281 1
61 . 1 . 1 11 11 G C8 C 13 137.7181 0.0000 . 1 . . . . . 512 G C8 . 52281 1
62 . 1 . 1 11 11 G H8 H 1 7.8506 0.0000 . 1 . . . . . 512 G H8 . 52281 1
63 . 1 . 1 12 12 U H3' H 1 4.6041 0.0000 . 1 . . . . . 513 U H3' . 52281 1
64 . 1 . 1 12 12 U H2' H 1 4.4425 0.0000 . 1 . . . . . 513 U H2' . 52281 1
65 . 1 . 1 12 12 U H1' H 1 5.3337 0.0000 . 1 . . . . . 513 U H1' . 52281 1
66 . 1 . 1 12 12 U H5 H 1 5.3994 0.0000 . 1 . . . . . 513 U H5 . 52281 1
67 . 1 . 1 12 12 U C6 C 13 141.6082 0.0000 . 1 . . . . . 513 U C6 . 52281 1
68 . 1 . 1 12 12 U H6 H 1 7.4571 0.0000 . 1 . . . . . 513 U H6 . 52281 1
69 . 1 . 1 13 13 U H3' H 1 4.5455 0.0000 . 1 . . . . . 514 U H3' . 52281 1
70 . 1 . 1 13 13 U H2' H 1 4.2368 0.0000 . 1 . . . . . 514 U H2' . 52281 1
71 . 1 . 1 13 13 U H1' H 1 5.7719 0.0000 . 1 . . . . . 514 U H1' . 52281 1
72 . 1 . 1 13 13 U H5 H 1 5.7279 0.0000 . 1 . . . . . 514 U H5 . 52281 1
73 . 1 . 1 13 13 U C6 C 13 142.7898 0.0000 . 1 . . . . . 514 U C6 . 52281 1
74 . 1 . 1 13 13 U H6 H 1 7.7046 0.0000 . 1 . . . . . 514 U H6 . 52281 1
75 . 1 . 1 14 14 U H3' H 1 4.4968 0.0000 . 1 . . . . . 515 U H3' . 52281 1
76 . 1 . 1 14 14 U H2' H 1 4.3162 0.0000 . 1 . . . . . 515 U H2' . 52281 1
77 . 1 . 1 14 14 U H1' H 1 5.6737 0.0000 . 1 . . . . . 515 U H1' . 52281 1
78 . 1 . 1 14 14 U H5 H 1 5.7692 0.0000 . 1 . . . . . 515 U H5 . 52281 1
79 . 1 . 1 14 14 U C6 C 13 142.9157 0.0000 . 1 . . . . . 515 U C6 . 52281 1
80 . 1 . 1 14 14 U H6 H 1 7.6555 0.0000 . 1 . . . . . 515 U H6 . 52281 1
81 . 1 . 1 15 15 A H3' H 1 4.6550 0.0000 . 1 . . . . . 516 A H3' . 52281 1
82 . 1 . 1 15 15 A H2' H 1 4.7412 0.0000 . 1 . . . . . 516 A H2' . 52281 1
83 . 1 . 1 15 15 A H1' H 1 5.8830 0.0000 . 1 . . . . . 516 A H1' . 52281 1
84 . 1 . 1 15 15 A C8 C 13 141.5573 0.0000 . 1 . . . . . 516 A C8 . 52281 1
85 . 1 . 1 15 15 A H8 H 1 8.2185 0.0000 . 1 . . . . . 516 A H8 . 52281 1
86 . 1 . 1 15 15 A C2 C 13 154.4799 0.0000 . 1 . . . . . 516 A C2 . 52281 1
87 . 1 . 1 15 15 A H2 H 1 8.0502 0.0000 . 1 . . . . . 516 A H2 . 52281 1
88 . 1 . 1 16 16 G H3' H 1 4.7771 0.0000 . 1 . . . . . 517 G H3' . 52281 1
89 . 1 . 1 16 16 G H2' H 1 4.7470 0.0000 . 1 . . . . . 517 G H2' . 52281 1
90 . 1 . 1 16 16 G H1' H 1 5.7774 0.0000 . 1 . . . . . 517 G H1' . 52281 1
91 . 1 . 1 16 16 G C8 C 13 139.2669 0.0000 . 1 . . . . . 517 G C8 . 52281 1
92 . 1 . 1 16 16 G H8 H 1 7.8724 0.0000 . 1 . . . . . 517 G H8 . 52281 1
93 . 1 . 1 17 17 U H3' H 1 4.5667 0.0000 . 1 . . . . . 518 U H3' . 52281 1
94 . 1 . 1 17 17 U H2' H 1 4.3580 0.0000 . 1 . . . . . 518 U H2' . 52281 1
95 . 1 . 1 17 17 U H1' H 1 5.8028 0.0000 . 1 . . . . . 518 U H1' . 52281 1
96 . 1 . 1 17 17 U H5 H 1 5.7532 0.0000 . 1 . . . . . 518 U H5 . 52281 1
97 . 1 . 1 17 17 U C6 C 13 142.7898 0.0000 . 1 . . . . . 518 U C6 . 52281 1
98 . 1 . 1 17 17 U H6 H 1 7.7290 0.0000 . 1 . . . . . 518 U H6 . 52281 1
99 . 1 . 1 18 18 U H3' H 1 4.6789 0.0000 . 1 . . . . . 519 U H3' . 52281 1
100 . 1 . 1 18 18 U H2' H 1 4.3629 0.0000 . 1 . . . . . 519 U H2' . 52281 1
101 . 1 . 1 18 18 U H1' H 1 5.8258 0.0000 . 1 . . . . . 519 U H1' . 52281 1
102 . 1 . 1 18 18 U H5 H 1 5.7604 0.0000 . 1 . . . . . 519 U H5 . 52281 1
103 . 1 . 1 18 18 U C6 C 13 142.7898 0.0000 . 1 . . . . . 519 U C6 . 52281 1
104 . 1 . 1 18 18 U H6 H 1 7.7416 0.0000 . 1 . . . . . 519 U H6 . 52281 1
105 . 1 . 1 19 19 A H3' H 1 4.7392 0.0000 . 1 . . . . . 520 A H3' . 52281 1
106 . 1 . 1 19 19 A H2' H 1 4.8605 0.0000 . 1 . . . . . 520 A H2' . 52281 1
107 . 1 . 1 19 19 A H1' H 1 5.9676 0.0000 . 1 . . . . . 520 A H1' . 52281 1
108 . 1 . 1 19 19 A C8 C 13 141.0221 0.0000 . 1 . . . . . 520 A C8 . 52281 1
109 . 1 . 1 19 19 A H8 H 1 8.2074 0.0000 . 1 . . . . . 520 A H8 . 52281 1
110 . 1 . 1 19 19 A C2 C 13 154.0854 0.0000 . 1 . . . . . 520 A C2 . 52281 1
111 . 1 . 1 19 19 A H2 H 1 8.0252 0.0000 . 1 . . . . . 520 A H2 . 52281 1
112 . 1 . 1 20 20 U H3' H 1 4.5568 0.0000 . 1 . . . . . 521 U H3' . 52281 1
113 . 1 . 1 20 20 U H2' H 1 4.5152 0.0000 . 1 . . . . . 521 U H2' . 52281 1
114 . 1 . 1 20 20 U H1' H 1 5.2387 0.0000 . 1 . . . . . 521 U H1' . 52281 1
115 . 1 . 1 20 20 U H5 H 1 5.5455 0.0000 . 1 . . . . . 521 U H5 . 52281 1
116 . 1 . 1 20 20 U C6 C 13 141.3880 0.0000 . 1 . . . . . 521 U C6 . 52281 1
117 . 1 . 1 20 20 U H6 H 1 7.6106 0.0000 . 1 . . . . . 521 U H6 . 52281 1
118 . 1 . 1 21 21 C H3' H 1 4.4806 0.0000 . 1 . . . . . 522 C H3' . 52281 1
119 . 1 . 1 21 21 C H2' H 1 4.4072 0.0000 . 1 . . . . . 522 C H2' . 52281 1
120 . 1 . 1 21 21 C H1' H 1 5.5391 0.0000 . 1 . . . . . 522 C H1' . 52281 1
121 . 1 . 1 21 21 C H5 H 1 5.7417 0.0000 . 1 . . . . . 522 C H5 . 52281 1
122 . 1 . 1 21 21 C C6 C 13 141.5137 0.0000 . 1 . . . . . 522 C C6 . 52281 1
123 . 1 . 1 21 21 C H6 H 1 7.9127 0.0000 . 1 . . . . . 522 C H6 . 52281 1
124 . 1 . 1 22 22 U H3' H 1 4.6144 0.0000 . 1 . . . . . 523 U H3' . 52281 1
125 . 1 . 1 22 22 U H2' H 1 4.6154 0.0000 . 1 . . . . . 523 U H2' . 52281 1
126 . 1 . 1 22 22 U H1' H 1 5.5170 0.0000 . 1 . . . . . 523 U H1' . 52281 1
127 . 1 . 1 22 22 U H5 H 1 5.4685 0.0000 . 1 . . . . . 523 U H5 . 52281 1
128 . 1 . 1 22 22 U C6 C 13 141.2519 0.0000 . 1 . . . . . 523 U C6 . 52281 1
129 . 1 . 1 22 22 U H6 H 1 7.8440 0.0000 . 1 . . . . . 523 U H6 . 52281 1
130 . 1 . 1 23 23 A H3' H 1 4.6049 0.0000 . 1 . . . . . 524 A H3' . 52281 1
131 . 1 . 1 23 23 A H2' H 1 4.4661 0.0000 . 1 . . . . . 524 A H2' . 52281 1
132 . 1 . 1 23 23 A H1' H 1 5.9440 0.0000 . 1 . . . . . 524 A H1' . 52281 1
133 . 1 . 1 23 23 A C8 C 13 139.2451 0.0000 . 1 . . . . . 524 A C8 . 52281 1
134 . 1 . 1 23 23 A H8 H 1 8.1227 0.0000 . 1 . . . . . 524 A H8 . 52281 1
135 . 1 . 1 23 23 A C2 C 13 152.1949 0.0000 . 1 . . . . . 524 A C2 . 52281 1
136 . 1 . 1 23 23 A H2 H 1 7.0237 0.0000 . 1 . . . . . 524 A H2 . 52281 1
137 . 1 . 1 24 24 C H3' H 1 4.3453 0.0000 . 1 . . . . . 525 C H3' . 52281 1
138 . 1 . 1 24 24 C H2' H 1 4.1899 0.0000 . 1 . . . . . 525 C H2' . 52281 1
139 . 1 . 1 24 24 C H1' H 1 5.1888 0.0000 . 1 . . . . . 525 C H1' . 52281 1
140 . 1 . 1 24 24 C H5 H 1 5.2547 0.0000 . 1 . . . . . 525 C H5 . 52281 1
141 . 1 . 1 24 24 C C6 C 13 139.6595 0.0000 . 1 . . . . . 525 C C6 . 52281 1
142 . 1 . 1 24 24 C H6 H 1 7.3470 0.0000 . 1 . . . . . 525 C H6 . 52281 1
143 . 1 . 1 25 25 U H3' H 1 4.4598 0.0000 . 1 . . . . . 526 U H3' . 52281 1
144 . 1 . 1 25 25 U H2' H 1 4.5644 0.0000 . 1 . . . . . 526 U H2' . 52281 1
145 . 1 . 1 25 25 U H1' H 1 5.5029 0.0000 . 1 . . . . . 526 U H1' . 52281 1
146 . 1 . 1 25 25 U H5 H 1 5.4334 0.0000 . 1 . . . . . 526 U H5 . 52281 1
147 . 1 . 1 25 25 U C6 C 13 141.2028 0.0000 . 1 . . . . . 526 U C6 . 52281 1
148 . 1 . 1 25 25 U H6 H 1 7.8515 0.0000 . 1 . . . . . 526 U H6 . 52281 1
149 . 1 . 1 26 26 G H3' H 1 4.5525 0.0000 . 1 . . . . . 527 G H3' . 52281 1
150 . 1 . 1 26 26 G H2' H 1 4.4871 0.0000 . 1 . . . . . 527 G H2' . 52281 1
151 . 1 . 1 26 26 G H1' H 1 5.7256 0.0000 . 1 . . . . . 527 G H1' . 52281 1
152 . 1 . 1 26 26 G C8 C 13 135.7587 0.0000 . 1 . . . . . 527 G C8 . 52281 1
153 . 1 . 1 26 26 G H8 H 1 7.7290 0.0000 . 1 . . . . . 527 G H8 . 52281 1
154 . 1 . 1 27 27 C H3' H 1 4.3550 0.0000 . 1 . . . . . 528 C H3' . 52281 1
155 . 1 . 1 27 27 C H2' H 1 4.2374 0.0000 . 1 . . . . . 528 C H2' . 52281 1
156 . 1 . 1 27 27 C H1' H 1 5.4565 0.0000 . 1 . . . . . 528 C H1' . 52281 1
157 . 1 . 1 27 27 C H5 H 1 5.2013 0.0000 . 1 . . . . . 528 C H5 . 52281 1
158 . 1 . 1 27 27 C C6 C 13 143.1453 0.0000 . 1 . . . . . 528 C C6 . 52281 1
159 . 1 . 1 27 27 C H6 H 1 7.6630 0.0000 . 1 . . . . . 528 C H6 . 52281 1
160 . 1 . 1 28 28 C H3' H 1 4.1350 0.0000 . 1 . . . . . 1223 C H3' . 52281 1
161 . 1 . 1 28 28 C H2' H 1 3.9705 0.0000 . 1 . . . . . 1223 C H2' . 52281 1
162 . 1 . 1 28 28 C H1' H 1 5.7382 0.0000 . 1 . . . . . 1223 C H1' . 52281 1
163 . 1 . 1 28 28 C H5 H 1 5.4682 0.0000 . 1 . . . . . 1223 C H5 . 52281 1
164 . 1 . 1 28 28 C C6 C 13 141.2028 0.0000 . 1 . . . . . 1223 C C6 . 52281 1
165 . 1 . 1 28 28 C H6 H 1 7.6408 0.0000 . 1 . . . . . 1223 C H6 . 52281 1
stop_
save_