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 51581
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name Q4E_pH74
_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 '3D HNCO' . . . 51581 1
2 '3D HN(CA)CO' . . . 51581 1
3 '3D HN(CO)CA' . . . 51581 1
4 '3D HNCA' . . . 51581 1
5 '3D HN(CO)CACB' . . . 51581 1
6 '2D CACO' . . . 51581 1
7 '2D CON' . . . 51581 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 . . 51581 1
2 $software_2 . . 51581 1
3 $software_3 . . 51581 1
4 $software_4 . . 51581 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 3 3 PRO C C 13 177.469 0.000 . 1 . . . . . 51 PRO C . 51581 1
2 . 1 . 1 3 3 PRO CA C 13 63.270 0.000 . 1 . . . . . 51 PRO CA . 51581 1
3 . 1 . 1 3 3 PRO CB C 13 32.234 0.000 . 1 . . . . . 51 PRO CB . 51581 1
4 . 1 . 1 4 4 GLY H H 1 8.682 0.001 . 1 . . . . . 52 GLY H . 51581 1
5 . 1 . 1 4 4 GLY C C 13 174.110 0.000 . 1 . . . . . 52 GLY C . 51581 1
6 . 1 . 1 4 4 GLY CA C 13 45.156 0.000 . 1 . . . . . 52 GLY CA . 51581 1
7 . 1 . 1 4 4 GLY N N 15 109.921 0.000 . 1 . . . . . 52 GLY N . 51581 1
8 . 1 . 1 5 5 ALA H H 1 8.336 0.000 . 1 . . . . . 53 ALA H . 51581 1
9 . 1 . 1 5 5 ALA C C 13 178.492 0.000 . 1 . . . . . 53 ALA C . 51581 1
10 . 1 . 1 5 5 ALA CA C 13 53.188 0.000 . 1 . . . . . 53 ALA CA . 51581 1
11 . 1 . 1 5 5 ALA CB C 13 19.248 0.000 . 1 . . . . . 53 ALA CB . 51581 1
12 . 1 . 1 5 5 ALA N N 15 123.936 0.016 . 1 . . . . . 53 ALA N . 51581 1
13 . 1 . 1 6 6 SER H H 1 8.511 0.003 . 1 . . . . . 54 SER H . 51581 1
14 . 1 . 1 6 6 SER C C 13 175.258 0.000 . 1 . . . . . 54 SER C . 51581 1
15 . 1 . 1 6 6 SER CA C 13 58.963 0.000 . 1 . . . . . 54 SER CA . 51581 1
16 . 1 . 1 6 6 SER CB C 13 63.369 0.000 . 1 . . . . . 54 SER CB . 51581 1
17 . 1 . 1 6 6 SER N N 15 115.231 0.009 . 1 . . . . . 54 SER N . 51581 1
18 . 1 . 1 7 7 LEU H H 1 8.332 0.001 . 1 . . . . . 55 LEU H . 51581 1
19 . 1 . 1 7 7 LEU C C 13 178.168 0.000 . 1 . . . . . 55 LEU C . 51581 1
20 . 1 . 1 7 7 LEU CA C 13 56.493 0.000 . 1 . . . . . 55 LEU CA . 51581 1
21 . 1 . 1 7 7 LEU CB C 13 41.874 0.000 . 1 . . . . . 55 LEU CB . 51581 1
22 . 1 . 1 7 7 LEU N N 15 124.625 0.013 . 1 . . . . . 55 LEU N . 51581 1
23 . 1 . 1 8 8 LEU H H 1 8.081 0.001 . 1 . . . . . 56 LEU H . 51581 1
24 . 1 . 1 8 8 LEU C C 13 178.257 0.000 . 1 . . . . . 56 LEU C . 51581 1
25 . 1 . 1 8 8 LEU CA C 13 56.502 0.000 . 1 . . . . . 56 LEU CA . 51581 1
26 . 1 . 1 8 8 LEU CB C 13 41.880 0.000 . 1 . . . . . 56 LEU CB . 51581 1
27 . 1 . 1 8 8 LEU N N 15 121.078 0.018 . 1 . . . . . 56 LEU N . 51581 1
28 . 1 . 1 9 9 LEU H H 1 7.978 0.001 . 1 . . . . . 57 LEU H . 51581 1
29 . 1 . 1 9 9 LEU C C 13 178.516 0.000 . 1 . . . . . 57 LEU C . 51581 1
30 . 1 . 1 9 9 LEU CA C 13 56.496 0.000 . 1 . . . . . 57 LEU CA . 51581 1
31 . 1 . 1 9 9 LEU CB C 13 41.860 0.000 . 1 . . . . . 57 LEU CB . 51581 1
32 . 1 . 1 9 9 LEU N N 15 121.396 0.003 . 1 . . . . . 57 LEU N . 51581 1
33 . 1 . 1 10 10 LEU H H 1 8.079 0.001 . 1 . . . . . 58 LEU H . 51581 1
34 . 1 . 1 10 10 LEU C C 13 178.763 0.000 . 1 . . . . . 58 LEU C . 51581 1
35 . 1 . 1 10 10 LEU CA C 13 56.750 0.000 . 1 . . . . . 58 LEU CA . 51581 1
36 . 1 . 1 10 10 LEU CB C 13 41.879 0.000 . 1 . . . . . 58 LEU CB . 51581 1
37 . 1 . 1 10 10 LEU N N 15 121.372 0.013 . 1 . . . . . 58 LEU N . 51581 1
38 . 1 . 1 11 11 GLN H H 1 8.335 0.001 . 1 . . . . . 59 GLN H . 51581 1
39 . 1 . 1 11 11 GLN HE21 H 1 7.632 0.000 . 1 . . . . . 59 GLN HE21 . 51581 1
40 . 1 . 1 11 11 GLN C C 13 177.695 0.000 . 1 . . . . . 59 GLN C . 51581 1
41 . 1 . 1 11 11 GLN CA C 13 57.593 0.000 . 1 . . . . . 59 GLN CA . 51581 1
42 . 1 . 1 11 11 GLN CB C 13 28.821 0.000 . 1 . . . . . 59 GLN CB . 51581 1
43 . 1 . 1 11 11 GLN N N 15 119.908 0.006 . 1 . . . . . 59 GLN N . 51581 1
44 . 1 . 1 11 11 GLN NE2 N 15 112.175 0.000 . 1 . . . . . 59 GLN NE2 . 51581 1
45 . 1 . 1 12 12 GLN H H 1 8.382 0.000 . 1 . . . . . 60 GLN H . 51581 1
46 . 1 . 1 12 12 GLN HE21 H 1 7.645 0.000 . 1 . . . . . 60 GLN HE21 . 51581 1
47 . 1 . 1 12 12 GLN C C 13 177.651 0.000 . 1 . . . . . 60 GLN C . 51581 1
48 . 1 . 1 12 12 GLN CA C 13 57.586 0.000 . 1 . . . . . 60 GLN CA . 51581 1
49 . 1 . 1 12 12 GLN CB C 13 28.836 0.000 . 1 . . . . . 60 GLN CB . 51581 1
50 . 1 . 1 12 12 GLN N N 15 120.633 0.004 . 1 . . . . . 60 GLN N . 51581 1
51 . 1 . 1 12 12 GLN NE2 N 15 112.073 0.000 . 1 . . . . . 60 GLN NE2 . 51581 1
52 . 1 . 1 13 13 GLN H H 1 8.455 0.001 . 1 . . . . . 61 GLN H . 51581 1
53 . 1 . 1 13 13 GLN HE21 H 1 7.623 0.000 . 1 . . . . . 61 GLN HE21 . 51581 1
54 . 1 . 1 13 13 GLN C C 13 177.635 0.000 . 1 . . . . . 61 GLN C . 51581 1
55 . 1 . 1 13 13 GLN CA C 13 57.586 0.000 . 1 . . . . . 61 GLN CA . 51581 1
56 . 1 . 1 13 13 GLN CB C 13 28.870 0.000 . 1 . . . . . 61 GLN CB . 51581 1
57 . 1 . 1 13 13 GLN N N 15 120.680 0.002 . 1 . . . . . 61 GLN N . 51581 1
58 . 1 . 1 13 13 GLN NE2 N 15 112.053 0.000 . 1 . . . . . 61 GLN NE2 . 51581 1
59 . 1 . 1 14 14 GLU H H 1 8.452 0.001 . 1 . . . . . 62 GLU H . 51581 1
60 . 1 . 1 14 14 GLU C C 13 178.004 0.000 . 1 . . . . . 62 GLU C . 51581 1
61 . 1 . 1 14 14 GLU CA C 13 58.270 0.000 . 1 . . . . . 62 GLU CA . 51581 1
62 . 1 . 1 14 14 GLU CB C 13 29.828 0.000 . 1 . . . . . 62 GLU CB . 51581 1
63 . 1 . 1 14 14 GLU N N 15 121.434 0.002 . 1 . . . . . 62 GLU N . 51581 1
64 . 1 . 1 15 15 GLN H H 1 8.341 0.001 . 1 . . . . . 63 GLN H . 51581 1
65 . 1 . 1 15 15 GLN HE21 H 1 7.624 0.000 . 1 . . . . . 63 GLN HE21 . 51581 1
66 . 1 . 1 15 15 GLN C C 13 177.527 0.000 . 1 . . . . . 63 GLN C . 51581 1
67 . 1 . 1 15 15 GLN CA C 13 57.419 0.000 . 1 . . . . . 63 GLN CA . 51581 1
68 . 1 . 1 15 15 GLN CB C 13 28.736 0.000 . 1 . . . . . 63 GLN CB . 51581 1
69 . 1 . 1 15 15 GLN N N 15 120.267 0.003 . 1 . . . . . 63 GLN N . 51581 1
70 . 1 . 1 15 15 GLN NE2 N 15 112.490 0.000 . 1 . . . . . 63 GLN NE2 . 51581 1
71 . 1 . 1 16 16 GLN H H 1 8.354 0.000 . 1 . . . . . 64 GLN H . 51581 1
72 . 1 . 1 16 16 GLN HE21 H 1 7.637 0.000 . 1 . . . . . 64 GLN HE21 . 51581 1
73 . 1 . 1 16 16 GLN C C 13 177.449 0.000 . 1 . . . . . 64 GLN C . 51581 1
74 . 1 . 1 16 16 GLN CA C 13 57.419 0.000 . 1 . . . . . 64 GLN CA . 51581 1
75 . 1 . 1 16 16 GLN CB C 13 28.744 0.000 . 1 . . . . . 64 GLN CB . 51581 1
76 . 1 . 1 16 16 GLN N N 15 120.450 0.003 . 1 . . . . . 64 GLN N . 51581 1
77 . 1 . 1 16 16 GLN NE2 N 15 112.541 0.000 . 1 . . . . . 64 GLN NE2 . 51581 1
78 . 1 . 1 17 17 GLN H H 1 8.361 0.001 . 1 . . . . . 65 GLN H . 51581 1
79 . 1 . 1 17 17 GLN HE21 H 1 7.631 0.000 . 1 . . . . . 65 GLN HE21 . 51581 1
80 . 1 . 1 17 17 GLN C C 13 177.379 0.000 . 1 . . . . . 65 GLN C . 51581 1
81 . 1 . 1 17 17 GLN CA C 13 57.338 0.000 . 1 . . . . . 65 GLN CA . 51581 1
82 . 1 . 1 17 17 GLN CB C 13 28.744 0.000 . 1 . . . . . 65 GLN CB . 51581 1
83 . 1 . 1 17 17 GLN N N 15 120.492 0.001 . 1 . . . . . 65 GLN N . 51581 1
84 . 1 . 1 17 17 GLN NE2 N 15 112.554 0.000 . 1 . . . . . 65 GLN NE2 . 51581 1
85 . 1 . 1 18 18 GLN H H 1 8.371 0.001 . 1 . . . . . 66 GLN H . 51581 1
86 . 1 . 1 18 18 GLN HE21 H 1 7.656 0.000 . 1 . . . . . 66 GLN HE21 . 51581 1
87 . 1 . 1 18 18 GLN C C 13 177.355 0.000 . 1 . . . . . 66 GLN C . 51581 1
88 . 1 . 1 18 18 GLN CA C 13 57.256 0.000 . 1 . . . . . 66 GLN CA . 51581 1
89 . 1 . 1 18 18 GLN CB C 13 28.754 0.000 . 1 . . . . . 66 GLN CB . 51581 1
90 . 1 . 1 18 18 GLN N N 15 120.452 0.002 . 1 . . . . . 66 GLN N . 51581 1
91 . 1 . 1 18 18 GLN NE2 N 15 112.598 0.000 . 1 . . . . . 66 GLN NE2 . 51581 1
92 . 1 . 1 19 19 GLN H H 1 8.376 0.001 . 1 . . . . . 67 GLN H . 51581 1
93 . 1 . 1 19 19 GLN HE21 H 1 7.628 0.000 . 1 . . . . . 67 GLN HE21 . 51581 1
94 . 1 . 1 19 19 GLN C C 13 177.181 0.000 . 1 . . . . . 67 GLN C . 51581 1
95 . 1 . 1 19 19 GLN CA C 13 57.200 0.000 . 1 . . . . . 67 GLN CA . 51581 1
96 . 1 . 1 19 19 GLN CB C 13 28.764 0.000 . 1 . . . . . 67 GLN CB . 51581 1
97 . 1 . 1 19 19 GLN N N 15 120.496 0.001 . 1 . . . . . 67 GLN N . 51581 1
98 . 1 . 1 19 19 GLN NE2 N 15 112.576 0.000 . 1 . . . . . 67 GLN NE2 . 51581 1
99 . 1 . 1 20 20 GLN H H 1 8.378 0.001 . 1 . . . . . 68 GLN H . 51581 1
100 . 1 . 1 20 20 GLN HE21 H 1 7.625 0.000 . 1 . . . . . 68 GLN HE21 . 51581 1
101 . 1 . 1 20 20 GLN C C 13 177.091 0.000 . 1 . . . . . 68 GLN C . 51581 1
102 . 1 . 1 20 20 GLN CA C 13 57.012 0.000 . 1 . . . . . 68 GLN CA . 51581 1
103 . 1 . 1 20 20 GLN CB C 13 28.766 0.000 . 1 . . . . . 68 GLN CB . 51581 1
104 . 1 . 1 20 20 GLN N N 15 120.544 0.001 . 1 . . . . . 68 GLN N . 51581 1
105 . 1 . 1 20 20 GLN NE2 N 15 112.635 0.000 . 1 . . . . . 68 GLN NE2 . 51581 1
106 . 1 . 1 21 21 GLN H H 1 8.389 0.001 . 1 . . . . . 69 GLN H . 51581 1
107 . 1 . 1 21 21 GLN HE21 H 1 7.626 0.000 . 1 . . . . . 69 GLN HE21 . 51581 1
108 . 1 . 1 21 21 GLN C C 13 176.964 0.000 . 1 . . . . . 69 GLN C . 51581 1
109 . 1 . 1 21 21 GLN CA C 13 56.914 0.000 . 1 . . . . . 69 GLN CA . 51581 1
110 . 1 . 1 21 21 GLN CB C 13 28.884 0.000 . 1 . . . . . 69 GLN CB . 51581 1
111 . 1 . 1 21 21 GLN N N 15 120.565 0.000 . 1 . . . . . 69 GLN N . 51581 1
112 . 1 . 1 21 21 GLN NE2 N 15 112.668 0.000 . 1 . . . . . 69 GLN NE2 . 51581 1
113 . 1 . 1 22 22 GLN H H 1 8.396 0.000 . 1 . . . . . 70 GLN H . 51581 1
114 . 1 . 1 22 22 GLN HE21 H 1 7.628 0.000 . 1 . . . . . 70 GLN HE21 . 51581 1
115 . 1 . 1 22 22 GLN C C 13 176.852 0.000 . 1 . . . . . 70 GLN C . 51581 1
116 . 1 . 1 22 22 GLN CA C 13 56.727 0.000 . 1 . . . . . 70 GLN CA . 51581 1
117 . 1 . 1 22 22 GLN CB C 13 28.969 0.000 . 1 . . . . . 70 GLN CB . 51581 1
118 . 1 . 1 22 22 GLN N N 15 120.613 0.004 . 1 . . . . . 70 GLN N . 51581 1
119 . 1 . 1 22 22 GLN NE2 N 15 112.710 0.000 . 1 . . . . . 70 GLN NE2 . 51581 1
120 . 1 . 1 23 23 GLN H H 1 8.410 0.000 . 1 . . . . . 71 GLN H . 51581 1
121 . 1 . 1 23 23 GLN HE21 H 1 7.631 0.000 . 1 . . . . . 71 GLN HE21 . 51581 1
122 . 1 . 1 23 23 GLN C C 13 176.688 0.000 . 1 . . . . . 71 GLN C . 51581 1
123 . 1 . 1 23 23 GLN CA C 13 56.547 0.000 . 1 . . . . . 71 GLN CA . 51581 1
124 . 1 . 1 23 23 GLN CB C 13 29.057 0.000 . 1 . . . . . 71 GLN CB . 51581 1
125 . 1 . 1 23 23 GLN N N 15 120.683 0.001 . 1 . . . . . 71 GLN N . 51581 1
126 . 1 . 1 23 23 GLN NE2 N 15 112.754 0.000 . 1 . . . . . 71 GLN NE2 . 51581 1
127 . 1 . 1 24 24 GLN H H 1 8.420 0.001 . 1 . . . . . 72 GLN H . 51581 1
128 . 1 . 1 24 24 GLN HE21 H 1 7.637 0.000 . 1 . . . . . 72 GLN HE21 . 51581 1
129 . 1 . 1 24 24 GLN C C 13 176.409 0.000 . 1 . . . . . 72 GLN C . 51581 1
130 . 1 . 1 24 24 GLN CA C 13 56.335 0.000 . 1 . . . . . 72 GLN CA . 51581 1
131 . 1 . 1 24 24 GLN CB C 13 29.200 0.000 . 1 . . . . . 72 GLN CB . 51581 1
132 . 1 . 1 24 24 GLN N N 15 120.788 0.004 . 1 . . . . . 72 GLN N . 51581 1
133 . 1 . 1 24 24 GLN NE2 N 15 112.901 0.000 . 1 . . . . . 72 GLN NE2 . 51581 1
134 . 1 . 1 25 25 GLN H H 1 8.428 0.001 . 1 . . . . . 73 GLN H . 51581 1
135 . 1 . 1 25 25 GLN HE21 H 1 7.644 0.000 . 1 . . . . . 73 GLN HE21 . 51581 1
136 . 1 . 1 25 25 GLN C C 13 176.112 0.000 . 1 . . . . . 73 GLN C . 51581 1
137 . 1 . 1 25 25 GLN CA C 13 56.068 0.000 . 1 . . . . . 73 GLN CA . 51581 1
138 . 1 . 1 25 25 GLN CB C 13 29.397 0.000 . 1 . . . . . 73 GLN CB . 51581 1
139 . 1 . 1 25 25 GLN N N 15 120.987 0.004 . 1 . . . . . 73 GLN N . 51581 1
140 . 1 . 1 25 25 GLN NE2 N 15 112.976 0.000 . 1 . . . . . 73 GLN NE2 . 51581 1
141 . 1 . 1 26 26 GLN H H 1 8.441 0.001 . 1 . . . . . 74 GLN H . 51581 1
142 . 1 . 1 26 26 GLN HE21 H 1 7.658 0.000 . 1 . . . . . 74 GLN HE21 . 51581 1
143 . 1 . 1 26 26 GLN C C 13 175.863 0.000 . 1 . . . . . 74 GLN C . 51581 1
144 . 1 . 1 26 26 GLN CA C 13 55.838 0.000 . 1 . . . . . 74 GLN CA . 51581 1
145 . 1 . 1 26 26 GLN CB C 13 29.408 0.000 . 1 . . . . . 74 GLN CB . 51581 1
146 . 1 . 1 26 26 GLN N N 15 121.588 0.002 . 1 . . . . . 74 GLN N . 51581 1
147 . 1 . 1 26 26 GLN NE2 N 15 113.116 0.000 . 1 . . . . . 74 GLN NE2 . 51581 1
148 . 1 . 1 27 27 LYS H H 1 8.425 0.000 . 1 . . . . . 75 LYS H . 51581 1
149 . 1 . 1 27 27 LYS C C 13 176.008 0.006 . 1 . . . . . 75 LYS C . 51581 1
150 . 1 . 1 27 27 LYS CA C 13 56.406 0.000 . 1 . . . . . 75 LYS CA . 51581 1
151 . 1 . 1 27 27 LYS CB C 13 33.103 0.000 . 1 . . . . . 75 LYS CB . 51581 1
152 . 1 . 1 27 27 LYS N N 15 123.602 0.006 . 1 . . . . . 75 LYS N . 51581 1
153 . 1 . 1 28 28 LYS H H 1 8.418 0.001 . 1 . . . . . 76 LYS H . 51581 1
154 . 1 . 1 28 28 LYS C C 13 175.176 0.000 . 1 . . . . . 76 LYS C . 51581 1
155 . 1 . 1 28 28 LYS CA C 13 56.092 0.000 . 1 . . . . . 76 LYS CA . 51581 1
156 . 1 . 1 28 28 LYS CB C 13 33.260 0.000 . 1 . . . . . 76 LYS CB . 51581 1
157 . 1 . 1 28 28 LYS N N 15 123.804 0.000 . 1 . . . . . 76 LYS N . 51581 1
158 . 1 . 1 29 29 TYR H H 1 7.881 0.001 . 1 . . . . . 77 TYR H . 51581 1
159 . 1 . 1 29 29 TYR C C 13 173.458 0.000 . 1 . . . . . 77 TYR C . 51581 1
160 . 1 . 1 29 29 TYR N N 15 114.392 0.003 . 1 . . . . . 77 TYR N . 51581 1
stop_
save_