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 52992
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'chemical shift assignments'
_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 '1D 1H' . . . 52992 1
2 '2D 1H-15N HSQC' . . . 52992 1
3 '2D 1H-13C HSQC aliphatic' . . . 52992 1
4 '2D 1H-13C HSQC aromatic' . . . 52992 1
5 '2D 1H-1H TOCSY' . . . 52992 1
6 '2D 1H-1H COSY' . . . 52992 1
7 '2D 1H-1H NOESY' . . . 52992 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 . . 52992 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 SER HA H 1 3.521 0.001 . 1 . . . . . 1 SER HA . 52992 1
2 . 1 . 1 1 1 SER HB3 H 1 3.814 0.001 . 2 . . . . . 1 SER HB3 . 52992 1
3 . 1 . 1 1 1 SER CA C 13 57.333 0.000 . 1 . . . . . 1 SER CA . 52992 1
4 . 1 . 1 1 1 SER CB C 13 62.499 0.000 . 1 . . . . . 1 SER CB . 52992 1
5 . 1 . 1 2 2 TRP H H 1 8.850 0.002 . 1 . . . . . 2 TRP H . 52992 1
6 . 1 . 1 2 2 TRP HA H 1 5.261 0.003 . 1 . . . . . 2 TRP HA . 52992 1
7 . 1 . 1 2 2 TRP HB2 H 1 3.139 0.003 . 2 . . . . . 2 TRP HB2 . 52992 1
8 . 1 . 1 2 2 TRP HB3 H 1 3.068 0.004 . 2 . . . . . 2 TRP HB3 . 52992 1
9 . 1 . 1 2 2 TRP HD1 H 1 7.401 0.002 . 1 . . . . . 2 TRP HD1 . 52992 1
10 . 1 . 1 2 2 TRP HE1 H 1 10.247 0.002 . 1 . . . . . 2 TRP HE1 . 52992 1
11 . 1 . 1 2 2 TRP HE3 H 1 7.480 0.001 . 1 . . . . . 2 TRP HE3 . 52992 1
12 . 1 . 1 2 2 TRP HZ2 H 1 7.403 0.001 . 1 . . . . . 2 TRP HZ2 . 52992 1
13 . 1 . 1 2 2 TRP HZ3 H 1 7.181 0.001 . 1 . . . . . 2 TRP HZ3 . 52992 1
14 . 1 . 1 2 2 TRP HH2 H 1 7.281 0.001 . 1 . . . . . 2 TRP HH2 . 52992 1
15 . 1 . 1 2 2 TRP CA C 13 57.412 0.000 . 1 . . . . . 2 TRP CA . 52992 1
16 . 1 . 1 2 2 TRP CB C 13 31.269 0.015 . 1 . . . . . 2 TRP CB . 52992 1
17 . 1 . 1 2 2 TRP CD1 C 13 127.767 0.000 . 1 . . . . . 2 TRP CD1 . 52992 1
18 . 1 . 1 2 2 TRP CE3 C 13 120.197 0.000 . 1 . . . . . 2 TRP CE3 . 52992 1
19 . 1 . 1 2 2 TRP CZ2 C 13 115.102 0.000 . 1 . . . . . 2 TRP CZ2 . 52992 1
20 . 1 . 1 2 2 TRP CZ3 C 13 122.623 0.000 . 1 . . . . . 2 TRP CZ3 . 52992 1
21 . 1 . 1 2 2 TRP CH2 C 13 124.845 0.000 . 1 . . . . . 2 TRP CH2 . 52992 1
22 . 1 . 1 2 2 TRP N N 15 123.038 0.000 . 1 . . . . . 2 TRP N . 52992 1
23 . 1 . 1 2 2 TRP NE1 N 15 129.872 0.000 . 1 . . . . . 2 TRP NE1 . 52992 1
24 . 1 . 1 3 3 THR H H 1 9.447 0.001 . 1 . . . . . 3 THR H . 52992 1
25 . 1 . 1 3 3 THR HA H 1 4.896 0.005 . 1 . . . . . 3 THR HA . 52992 1
26 . 1 . 1 3 3 THR HB H 1 4.027 0.003 . 1 . . . . . 3 THR HB . 52992 1
27 . 1 . 1 3 3 THR HG21 H 1 1.121 0.003 . 1 . . . . . 3 THR HG2 . 52992 1
28 . 1 . 1 3 3 THR HG22 H 1 1.121 0.003 . 1 . . . . . 3 THR HG2 . 52992 1
29 . 1 . 1 3 3 THR HG23 H 1 1.121 0.003 . 1 . . . . . 3 THR HG2 . 52992 1
30 . 1 . 1 3 3 THR CA C 13 60.872 0.000 . 1 . . . . . 3 THR CA . 52992 1
31 . 1 . 1 3 3 THR CB C 13 71.769 0.000 . 1 . . . . . 3 THR CB . 52992 1
32 . 1 . 1 3 3 THR CG2 C 13 21.166 0.000 . 1 . . . . . 3 THR CG2 . 52992 1
33 . 1 . 1 3 3 THR N N 15 117.495 0.000 . 1 . . . . . 3 THR N . 52992 1
34 . 1 . 1 4 4 TRP H H 1 8.777 0.001 . 1 . . . . . 4 TRP H . 52992 1
35 . 1 . 1 4 4 TRP HA H 1 4.738 0.005 . 1 . . . . . 4 TRP HA . 52992 1
36 . 1 . 1 4 4 TRP HB2 H 1 2.983 0.003 . 2 . . . . . 4 TRP HB2 . 52992 1
37 . 1 . 1 4 4 TRP HB3 H 1 2.050 0.005 . 2 . . . . . 4 TRP HB3 . 52992 1
38 . 1 . 1 4 4 TRP HD1 H 1 6.808 0.003 . 1 . . . . . 4 TRP HD1 . 52992 1
39 . 1 . 1 4 4 TRP HE1 H 1 9.857 0.001 . 1 . . . . . 4 TRP HE1 . 52992 1
40 . 1 . 1 4 4 TRP HE3 H 1 5.656 0.007 . 1 . . . . . 4 TRP HE3 . 52992 1
41 . 1 . 1 4 4 TRP HZ2 H 1 7.205 0.003 . 1 . . . . . 4 TRP HZ2 . 52992 1
42 . 1 . 1 4 4 TRP HZ3 H 1 6.447 0.003 . 1 . . . . . 4 TRP HZ3 . 52992 1
43 . 1 . 1 4 4 TRP HH2 H 1 6.937 0.001 . 1 . . . . . 4 TRP HH2 . 52992 1
44 . 1 . 1 4 4 TRP CB C 13 29.012 0.001 . 1 . . . . . 4 TRP CB . 52992 1
45 . 1 . 1 4 4 TRP CD1 C 13 127.886 0.000 . 1 . . . . . 4 TRP CD1 . 52992 1
46 . 1 . 1 4 4 TRP CE3 C 13 120.034 0.000 . 1 . . . . . 4 TRP CE3 . 52992 1
47 . 1 . 1 4 4 TRP CZ2 C 13 113.702 0.000 . 1 . . . . . 4 TRP CZ2 . 52992 1
48 . 1 . 1 4 4 TRP CZ3 C 13 121.412 0.000 . 1 . . . . . 4 TRP CZ3 . 52992 1
49 . 1 . 1 4 4 TRP CH2 C 13 124.688 0.000 . 1 . . . . . 4 TRP CH2 . 52992 1
50 . 1 . 1 4 4 TRP N N 15 127.982 0.000 . 1 . . . . . 4 TRP N . 52992 1
51 . 1 . 1 4 4 TRP NE1 N 15 128.221 0.000 . 1 . . . . . 4 TRP NE1 . 52992 1
52 . 1 . 1 5 5 GLU H H 1 8.404 0.003 . 1 . . . . . 5 GLU H . 52992 1
53 . 1 . 1 5 5 GLU HA H 1 4.351 0.004 . 1 . . . . . 5 GLU HA . 52992 1
54 . 1 . 1 5 5 GLU HB2 H 1 1.900 0.003 . 2 . . . . . 5 GLU HB2 . 52992 1
55 . 1 . 1 5 5 GLU HB3 H 1 1.765 0.004 . 2 . . . . . 5 GLU HB3 . 52992 1
56 . 1 . 1 5 5 GLU HG2 H 1 2.160 0.005 . 2 . . . . . 5 GLU HG2 . 52992 1
57 . 1 . 1 5 5 GLU HG3 H 1 2.090 0.001 . 2 . . . . . 5 GLU HG3 . 52992 1
58 . 1 . 1 5 5 GLU CA C 13 55.192 0.000 . 1 . . . . . 5 GLU CA . 52992 1
59 . 1 . 1 5 5 GLU CB C 13 32.135 0.005 . 1 . . . . . 5 GLU CB . 52992 1
60 . 1 . 1 5 5 GLU CG C 13 35.010 0.002 . 1 . . . . . 5 GLU CG . 52992 1
61 . 1 . 1 5 5 GLU N N 15 126.965 0.000 . 1 . . . . . 5 GLU N . 52992 1
62 . 1 . 1 6 6 ASN H H 1 9.093 0.001 . 1 . . . . . 6 ASN H . 52992 1
63 . 1 . 1 6 6 ASN HA H 1 4.159 0.001 . 1 . . . . . 6 ASN HA . 52992 1
64 . 1 . 1 6 6 ASN HB2 H 1 2.898 0.001 . 2 . . . . . 6 ASN HB2 . 52992 1
65 . 1 . 1 6 6 ASN HB3 H 1 2.607 0.004 . 2 . . . . . 6 ASN HB3 . 52992 1
66 . 1 . 1 6 6 ASN HD21 H 1 7.569 0.001 . 2 . . . . . 6 ASN HD21 . 52992 1
67 . 1 . 1 6 6 ASN HD22 H 1 6.877 0.000 . 2 . . . . . 6 ASN HD22 . 52992 1
68 . 1 . 1 6 6 ASN CA C 13 54.032 0.000 . 1 . . . . . 6 ASN CA . 52992 1
69 . 1 . 1 6 6 ASN CB C 13 37.481 0.001 . 1 . . . . . 6 ASN CB . 52992 1
70 . 1 . 1 6 6 ASN N N 15 122.800 0.000 . 1 . . . . . 6 ASN N . 52992 1
71 . 1 . 1 6 6 ASN ND2 N 15 113.356 0.004 . 1 . . . . . 6 ASN ND2 . 52992 1
72 . 1 . 1 7 7 GLY H H 1 7.543 0.003 . 1 . . . . . 7 GLY H . 52992 1
73 . 1 . 1 7 7 GLY HA2 H 1 3.787 0.005 . 2 . . . . . 7 GLY HA2 . 52992 1
74 . 1 . 1 7 7 GLY HA3 H 1 3.187 0.004 . 2 . . . . . 7 GLY HA3 . 52992 1
75 . 1 . 1 7 7 GLY CA C 13 45.839 0.001 . 1 . . . . . 7 GLY CA . 52992 1
76 . 1 . 1 7 7 GLY N N 15 101.848 0.000 . 1 . . . . . 7 GLY N . 52992 1
77 . 1 . 1 8 8 LYS H H 1 6.808 0.002 . 1 . . . . . 8 LYS H . 52992 1
78 . 1 . 1 8 8 LYS HA H 1 4.213 0.003 . 1 . . . . . 8 LYS HA . 52992 1
79 . 1 . 1 8 8 LYS HB2 H 1 1.687 0.004 . 2 . . . . . 8 LYS HB2 . 52992 1
80 . 1 . 1 8 8 LYS HB3 H 1 1.611 0.004 . 2 . . . . . 8 LYS HB3 . 52992 1
81 . 1 . 1 8 8 LYS HG2 H 1 1.257 0.003 . 2 . . . . . 8 LYS HG2 . 52992 1
82 . 1 . 1 8 8 LYS HG3 H 1 1.183 0.004 . 2 . . . . . 8 LYS HG3 . 52992 1
83 . 1 . 1 8 8 LYS HD2 H 1 1.628 0.004 . 2 . . . . . 8 LYS HD2 . 52992 1
84 . 1 . 1 8 8 LYS HE2 H 1 2.992 0.005 . 2 . . . . . 8 LYS HE2 . 52992 1
85 . 1 . 1 8 8 LYS CA C 13 54.604 0.000 . 1 . . . . . 8 LYS CA . 52992 1
86 . 1 . 1 8 8 LYS CB C 13 35.537 0.002 . 1 . . . . . 8 LYS CB . 52992 1
87 . 1 . 1 8 8 LYS CG C 13 23.495 0.007 . 1 . . . . . 8 LYS CG . 52992 1
88 . 1 . 1 8 8 LYS CD C 13 29.220 0.000 . 1 . . . . . 8 LYS CD . 52992 1
89 . 1 . 1 8 8 LYS CE C 13 42.255 0.000 . 1 . . . . . 8 LYS CE . 52992 1
90 . 1 . 1 8 8 LYS N N 15 117.459 0.000 . 1 . . . . . 8 LYS N . 52992 1
91 . 1 . 1 9 9 FTR H H 1 8.453 0.002 . 1 . . . . . 9 FTR H . 52992 1
92 . 1 . 1 9 9 FTR HA H 1 5.150 0.004 . 1 . . . . . 9 FTR HA . 52992 1
93 . 1 . 1 9 9 FTR HB2 H 1 3.150 0.003 . 2 . . . . . 9 FTR HB2 . 52992 1
94 . 1 . 1 9 9 FTR HB3 H 1 2.856 0.004 . 2 . . . . . 9 FTR HB3 . 52992 1
95 . 1 . 1 9 9 FTR HD1 H 1 7.231 0.002 . 1 . . . . . 9 FTR HD1 . 52992 1
96 . 1 . 1 9 9 FTR HE1 H 1 9.851 0.001 . 1 . . . . . 9 FTR HE1 . 52992 1
97 . 1 . 1 9 9 FTR HE3 H 1 6.977 0.001 . 1 . . . . . 9 FTR HE3 . 52992 1
98 . 1 . 1 9 9 FTR HZ2 H 1 7.115 0.002 . 1 . . . . . 9 FTR HZ2 . 52992 1
99 . 1 . 1 9 9 FTR HH2 H 1 6.927 0.002 . 1 . . . . . 9 FTR HH2 . 52992 1
100 . 1 . 1 9 9 FTR CA C 13 57.143 0.000 . 1 . . . . . 9 FTR CA . 52992 1
101 . 1 . 1 9 9 FTR CB C 13 29.831 0.008 . 1 . . . . . 9 FTR CB . 52992 1
102 . 1 . 1 9 9 FTR CD1 C 13 129.639 0.000 . 1 . . . . . 9 FTR CD1 . 52992 1
103 . 1 . 1 9 9 FTR CE3 C 13 104.797 0.000 . 1 . . . . . 9 FTR CE3 . 52992 1
104 . 1 . 1 9 9 FTR CZ2 C 13 115.976 0.000 . 1 . . . . . 9 FTR CZ2 . 52992 1
105 . 1 . 1 9 9 FTR CH2 C 13 112.666 0.000 . 1 . . . . . 9 FTR CH2 . 52992 1
106 . 1 . 1 9 9 FTR N N 15 123.491 0.000 . 1 . . . . . 9 FTR N . 52992 1
107 . 1 . 1 9 9 FTR NE1 N 15 129.227 0.000 . 1 . . . . . 9 FTR NE1 . 52992 1
108 . 1 . 1 10 10 THR H H 1 9.862 0.001 . 1 . . . . . 10 THR H . 52992 1
109 . 1 . 1 10 10 THR HA H 1 4.871 0.006 . 1 . . . . . 10 THR HA . 52992 1
110 . 1 . 1 10 10 THR HB H 1 4.013 0.001 . 1 . . . . . 10 THR HB . 52992 1
111 . 1 . 1 10 10 THR HG21 H 1 1.168 0.004 . 1 . . . . . 10 THR HG2 . 52992 1
112 . 1 . 1 10 10 THR HG22 H 1 1.168 0.004 . 1 . . . . . 10 THR HG2 . 52992 1
113 . 1 . 1 10 10 THR HG23 H 1 1.168 0.004 . 1 . . . . . 10 THR HG2 . 52992 1
114 . 1 . 1 10 10 THR CA C 13 61.923 0.000 . 1 . . . . . 10 THR CA . 52992 1
115 . 1 . 1 10 10 THR CB C 13 71.866 0.000 . 1 . . . . . 10 THR CB . 52992 1
116 . 1 . 1 10 10 THR CG2 C 13 20.944 0.000 . 1 . . . . . 10 THR CG2 . 52992 1
117 . 1 . 1 10 10 THR N N 15 121.790 0.000 . 1 . . . . . 10 THR N . 52992 1
118 . 1 . 1 11 11 TRP H H 1 8.951 0.001 . 1 . . . . . 11 TRP H . 52992 1
119 . 1 . 1 11 11 TRP HA H 1 4.300 0.003 . 1 . . . . . 11 TRP HA . 52992 1
120 . 1 . 1 11 11 TRP HB2 H 1 2.760 0.003 . 2 . . . . . 11 TRP HB2 . 52992 1
121 . 1 . 1 11 11 TRP HB3 H 1 2.046 0.006 . 2 . . . . . 11 TRP HB3 . 52992 1
122 . 1 . 1 11 11 TRP HD1 H 1 6.806 0.001 . 1 . . . . . 11 TRP HD1 . 52992 1
123 . 1 . 1 11 11 TRP HE1 H 1 10.005 0.001 . 1 . . . . . 11 TRP HE1 . 52992 1
124 . 1 . 1 11 11 TRP HE3 H 1 5.329 0.008 . 1 . . . . . 11 TRP HE3 . 52992 1
125 . 1 . 1 11 11 TRP HZ2 H 1 7.390 0.003 . 1 . . . . . 11 TRP HZ2 . 52992 1
126 . 1 . 1 11 11 TRP HZ3 H 1 6.572 0.004 . 1 . . . . . 11 TRP HZ3 . 52992 1
127 . 1 . 1 11 11 TRP HH2 H 1 7.099 0.001 . 1 . . . . . 11 TRP HH2 . 52992 1
128 . 1 . 1 11 11 TRP CA C 13 56.832 0.000 . 1 . . . . . 11 TRP CA . 52992 1
129 . 1 . 1 11 11 TRP CB C 13 28.767 0.001 . 1 . . . . . 11 TRP CB . 52992 1
130 . 1 . 1 11 11 TRP CD1 C 13 127.328 0.000 . 1 . . . . . 11 TRP CD1 . 52992 1
131 . 1 . 1 11 11 TRP CE3 C 13 120.796 0.000 . 1 . . . . . 11 TRP CE3 . 52992 1
132 . 1 . 1 11 11 TRP CZ2 C 13 114.761 0.000 . 1 . . . . . 11 TRP CZ2 . 52992 1
133 . 1 . 1 11 11 TRP CZ3 C 13 120.551 0.000 . 1 . . . . . 11 TRP CZ3 . 52992 1
134 . 1 . 1 11 11 TRP CH2 C 13 124.012 0.000 . 1 . . . . . 11 TRP CH2 . 52992 1
135 . 1 . 1 11 11 TRP N N 15 129.135 0.000 . 1 . . . . . 11 TRP N . 52992 1
136 . 1 . 1 11 11 TRP NE1 N 15 129.987 0.000 . 1 . . . . . 11 TRP NE1 . 52992 1
137 . 1 . 1 12 12 LYS H H 1 7.633 0.003 . 1 . . . . . 12 LYS H . 52992 1
138 . 1 . 1 12 12 LYS HA H 1 4.182 0.004 . 1 . . . . . 12 LYS HA . 52992 1
139 . 1 . 1 12 12 LYS HB2 H 1 1.482 0.006 . 2 . . . . . 12 LYS HB2 . 52992 1
140 . 1 . 1 12 12 LYS HB3 H 1 1.366 0.005 . 2 . . . . . 12 LYS HB3 . 52992 1
141 . 1 . 1 12 12 LYS HG2 H 1 1.215 0.005 . 2 . . . . . 12 LYS HG2 . 52992 1
142 . 1 . 1 12 12 LYS HG3 H 1 1.138 0.005 . 2 . . . . . 12 LYS HG3 . 52992 1
143 . 1 . 1 12 12 LYS HD2 H 1 1.502 0.004 . 2 . . . . . 12 LYS HD2 . 52992 1
144 . 1 . 1 12 12 LYS HE2 H 1 2.821 0.007 . 2 . . . . . 12 LYS HE2 . 52992 1
145 . 1 . 1 12 12 LYS HE3 H 1 2.784 0.000 . 2 . . . . . 12 LYS HE3 . 52992 1
146 . 1 . 1 12 12 LYS CA C 13 54.124 0.000 . 1 . . . . . 12 LYS CA . 52992 1
147 . 1 . 1 12 12 LYS CB C 13 33.580 0.000 . 1 . . . . . 12 LYS CB . 52992 1
148 . 1 . 1 12 12 LYS CG C 13 24.456 0.001 . 1 . . . . . 12 LYS CG . 52992 1
149 . 1 . 1 12 12 LYS CD C 13 28.733 0.000 . 1 . . . . . 12 LYS CD . 52992 1
150 . 1 . 1 12 12 LYS CE C 13 42.040 0.000 . 1 . . . . . 12 LYS CE . 52992 1
151 . 1 . 1 12 12 LYS N N 15 128.371 0.000 . 1 . . . . . 12 LYS N . 52992 1
152 . 1 . 1 13 13 NH2 HN1 H 1 7.363 0.004 . 2 . . . . . 13 NH2 H1 . 52992 1
153 . 1 . 1 13 13 NH2 HN2 H 1 6.659 0.001 . 2 . . . . . 13 NH2 H2 . 52992 1
154 . 1 . 1 13 13 NH2 N N 15 109.516 0.012 . 1 . . . . . 13 NH2 N . 52992 1
stop_
save_