NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
518308 |
2lag   |
16677 | cing | 2-parsed | STAR | distance | NOE | ambi | 97 |
data_2lag_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lag
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project" NMR . parsed_2lag 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lag
_Entry.Title "Original constraint list(s)"
_Entry.Version_type original
_Entry.Submission_date .
_Entry.Accession_date .
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination .
_Entry.NMR_STAR_version 3.1
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2lag "Master copy" parsed_2lag
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lag
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 2lag.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lag 1
1 2lag.mr . . XPLOR/CNS 2 distance NOE simple 4 parsed_2lag 1
1 2lag.mr . . XPLOR/CNS 3 distance "general distance" ambi 4 parsed_2lag 1
1 2lag.mr . . XPLOR/CNS 4 distance NOE ambi 97 parsed_2lag 1
1 2lag.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lag 1
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2lag
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 4
_Distance_constraint_list.Details "Generated by Wattos"
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . parsed_2lag 1
2 1 . . . parsed_2lag 1
3 1 . . . parsed_2lag 1
4 1 . . . parsed_2lag 1
5 1 . . . parsed_2lag 1
6 1 . . . parsed_2lag 1
7 1 . . . parsed_2lag 1
8 1 . . . parsed_2lag 1
9 1 . . . parsed_2lag 1
10 1 . . . parsed_2lag 1
11 1 . . . parsed_2lag 1
12 1 . . . parsed_2lag 1
13 1 . . . parsed_2lag 1
14 1 . . . parsed_2lag 1
15 1 . . . parsed_2lag 1
16 1 . . . parsed_2lag 1
17 1 . . . parsed_2lag 1
18 1 . . . parsed_2lag 1
19 1 . . . parsed_2lag 1
20 1 . . . parsed_2lag 1
21 1 . . . parsed_2lag 1
22 1 . . . parsed_2lag 1
23 1 . . . parsed_2lag 1
24 1 . . . parsed_2lag 1
25 1 . . . parsed_2lag 1
26 1 . . . parsed_2lag 1
27 1 . . . parsed_2lag 1
28 1 . . . parsed_2lag 1
29 1 . . . parsed_2lag 1
30 1 . . . parsed_2lag 1
31 1 . . . parsed_2lag 1
32 1 . . . parsed_2lag 1
33 1 . . . parsed_2lag 1
34 1 . . . parsed_2lag 1
35 1 . . . parsed_2lag 1
36 1 . . . parsed_2lag 1
37 1 . . . parsed_2lag 1
38 1 . . . parsed_2lag 1
39 1 . . . parsed_2lag 1
40 1 . . . parsed_2lag 1
41 1 . . . parsed_2lag 1
42 1 . . . parsed_2lag 1
43 1 . . . parsed_2lag 1
44 1 . . . parsed_2lag 1
45 1 . . . parsed_2lag 1
46 1 . . . parsed_2lag 1
47 1 . . . parsed_2lag 1
48 1 . . . parsed_2lag 1
49 1 . . . parsed_2lag 1
50 1 . . . parsed_2lag 1
51 1 . . . parsed_2lag 1
52 1 . . . parsed_2lag 1
53 1 . . . parsed_2lag 1
54 1 . . . parsed_2lag 1
55 1 . . . parsed_2lag 1
56 1 . . . parsed_2lag 1
57 1 . . . parsed_2lag 1
58 1 . . . parsed_2lag 1
59 1 . . . parsed_2lag 1
60 1 . . . parsed_2lag 1
61 1 . . . parsed_2lag 1
62 1 . . . parsed_2lag 1
63 1 . . . parsed_2lag 1
64 1 . . . parsed_2lag 1
65 1 . . . parsed_2lag 1
66 1 . . . parsed_2lag 1
67 1 . . . parsed_2lag 1
68 1 . . . parsed_2lag 1
69 1 . . . parsed_2lag 1
70 1 . . . parsed_2lag 1
71 1 . . . parsed_2lag 1
72 1 . . . parsed_2lag 1
73 1 . . . parsed_2lag 1
74 1 . . . parsed_2lag 1
75 1 . . . parsed_2lag 1
76 1 . . . parsed_2lag 1
77 1 . . . parsed_2lag 1
78 1 . . . parsed_2lag 1
79 1 . . . parsed_2lag 1
80 1 . . . parsed_2lag 1
81 1 . . . parsed_2lag 1
82 1 . . . parsed_2lag 1
83 1 . . . parsed_2lag 1
84 1 . . . parsed_2lag 1
85 1 . . . parsed_2lag 1
86 1 . . . parsed_2lag 1
87 1 . . . parsed_2lag 1
88 1 . . . parsed_2lag 1
89 1 . . . parsed_2lag 1
90 1 . . . parsed_2lag 1
91 1 . . . parsed_2lag 1
92 1 . . . parsed_2lag 1
93 1 . . . parsed_2lag 1
94 1 . . . parsed_2lag 1
95 1 . . . parsed_2lag 1
96 1 . . . parsed_2lag 1
97 1 . . . parsed_2lag 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Assembly_atom_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Seq_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Resonance_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 1
1 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 1
1 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 1
1 1 2 . . . . . . . . B 15 . HD2* parsed_2lag 1
2 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 1
2 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 1
2 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 1
2 1 2 . . . . . . . . B 15 . HD1* parsed_2lag 1
3 1 1 . . . . . . . . A 100 . HD1 parsed_2lag 1
3 1 2 . . . . . . . . B 15 . HD1* parsed_2lag 1
4 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 1
4 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 1
4 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 1
4 1 2 . . . . . . . . B 15 . HD1* parsed_2lag 1
5 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 1
5 1 2 . . . . . . . . B 15 . HD1* parsed_2lag 1
6 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 1
6 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 1
6 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 1
6 1 2 . . . . . . . . B 15 . HD2* parsed_2lag 1
7 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 1
7 1 2 . . . . . . . . B 15 . HD2* parsed_2lag 1
8 1 1 . . . . . . . . A 76 . HD2 parsed_2lag 1
8 1 2 . . . . . . . . B 153 . HD1* parsed_2lag 1
9 1 1 . . . . . . . . A 76 . HD2 parsed_2lag 1
9 1 2 . . . . . . . . B 153 . HD2* parsed_2lag 1
10 1 1 . . . . . . . . A 76 . HE1 parsed_2lag 1
10 1 2 . . . . . . . . B 153 . HD2* parsed_2lag 1
11 1 1 . . . . . . . . A 76 . HE1 parsed_2lag 1
11 1 2 . . . . . . . . B 153 . HD1* parsed_2lag 1
12 1 1 . . . . . . . . A 76 . HE1 parsed_2lag 1
12 1 2 . . . . . . . . B 15 . HD1* parsed_2lag 1
13 1 1 . . . . . . . . B 27 . HD* parsed_2lag 1
13 1 2 . . . . . . . . A 82 . HG1* parsed_2lag 1
14 1 1 . . . . . . . . B 27 . HD* parsed_2lag 1
14 1 2 . . . . . . . . A 80 . HG1* parsed_2lag 1
15 1 1 . . . . . . . . B 27 . HD* parsed_2lag 1
15 1 2 . . . . . . . . A 52 . HD1* parsed_2lag 1
16 1 1 . . . . . . . . B 27 . HD* parsed_2lag 1
16 1 2 . . . . . . . . A 80 . HG2* parsed_2lag 1
17 1 1 . . . . . . . . B 27 . HD* parsed_2lag 1
17 1 2 . . . . . . . . A 52 . HD2* parsed_2lag 1
18 1 1 . . . . . . . . B 27 . HD* parsed_2lag 1
18 1 2 . . . . . . . . A 44 . HG2* parsed_2lag 1
19 1 1 . . . . . . . . B 27 . HE* parsed_2lag 1
19 1 2 . . . . . . . . A 82 . HG1* parsed_2lag 1
20 1 1 . . . . . . . . B 27 . HZ parsed_2lag 1
20 1 2 . . . . . . . . A 82 . HG1* parsed_2lag 1
21 1 1 . . . . . . . . B 27 . HE* parsed_2lag 1
21 1 2 . . . . . . . . A 80 . HG1* parsed_2lag 1
22 1 1 . . . . . . . . B 27 . HE* parsed_2lag 1
22 1 2 . . . . . . . . A 52 . HD1* parsed_2lag 1
23 1 1 . . . . . . . . B 27 . HZ parsed_2lag 1
23 1 2 . . . . . . . . A 80 . HG1* parsed_2lag 1
24 1 1 . . . . . . . . B 27 . HZ parsed_2lag 1
24 1 2 . . . . . . . . A 52 . HD1* parsed_2lag 1
25 1 1 . . . . . . . . B 27 . HE* parsed_2lag 1
25 1 2 . . . . . . . . A 82 . HG2* parsed_2lag 1
26 1 1 . . . . . . . . B 27 . HZ parsed_2lag 1
26 1 2 . . . . . . . . A 82 . HG2* parsed_2lag 1
27 1 1 . . . . . . . . B 27 . HE* parsed_2lag 1
27 1 2 . . . . . . . . A 80 . HG2* parsed_2lag 1
28 1 1 . . . . . . . . B 27 . HE* parsed_2lag 1
28 1 2 . . . . . . . . A 52 . HD2* parsed_2lag 1
29 1 1 . . . . . . . . B 27 . HZ parsed_2lag 1
29 1 2 . . . . . . . . A 80 . HG2* parsed_2lag 1
30 1 1 . . . . . . . . B 27 . HZ parsed_2lag 1
30 1 2 . . . . . . . . A 52 . HD2* parsed_2lag 1
31 1 1 . . . . . . . . B 27 . HZ parsed_2lag 1
31 1 2 . . . . . . . . A 44 . HG2* parsed_2lag 1
32 1 1 . . . . . . . . B 27 . HE* parsed_2lag 1
32 1 2 . . . . . . . . A 44 . HG2* parsed_2lag 1
33 1 1 . . . . . . . . A 76 . HE1 parsed_2lag 1
33 1 2 . . . . . . . . B 11 . HB* parsed_2lag 1
34 1 1 . . . . . . . . A 76 . HE1 parsed_2lag 1
34 1 2 . . . . . . . . B 11 . HB* parsed_2lag 1
35 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 1
35 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 1
35 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 1
35 1 2 . . . . . . . . B 15 . HB* parsed_2lag 1
36 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 1
36 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 1
36 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 1
36 1 2 . . . . . . . . B 152 . HB* parsed_2lag 1
37 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 1
37 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 1
37 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 1
37 1 2 . . . . . . . . B 15 . HA parsed_2lag 1
38 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 1
38 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 1
38 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 1
38 1 2 . . . . . . . . B 152 . HA parsed_2lag 1
39 1 1 . . . . . . . . B 27 . HZ parsed_2lag 1
39 1 2 . . . . . . . . A 82 . HB parsed_2lag 1
40 1 1 . . . . . . . . B 27 . HE* parsed_2lag 1
40 1 2 . . . . . . . . A 82 . HB parsed_2lag 1
41 1 1 . . . . . . . . B 27 . HE* parsed_2lag 1
41 1 2 . . . . . . . . A 52 . HB* parsed_2lag 1
42 1 1 . . . . . . . . B 27 . HZ parsed_2lag 1
42 1 2 . . . . . . . . A 80 . HB parsed_2lag 1
43 1 1 . . . . . . . . B 27 . HE* parsed_2lag 1
43 1 2 . . . . . . . . A 80 . HB parsed_2lag 1
44 1 1 . . . . . . . . B 27 . HE* parsed_2lag 1
44 1 2 . . . . . . . . A 96 . HB* parsed_2lag 1
45 1 1 . . . . . . . . B 27 . HE* parsed_2lag 1
45 1 2 . . . . . . . . A 96 . HB* parsed_2lag 1
46 1 1 . . . . . . . . B 27 . HZ parsed_2lag 1
46 1 2 . . . . . . . . A 96 . HB* parsed_2lag 1
47 1 1 . . . . . . . . B 27 . HE* parsed_2lag 1
47 1 2 . . . . . . . . A 96 . HA parsed_2lag 1
48 1 1 . . . . . . . . A 76 . HD2 parsed_2lag 1
48 1 2 . . . . . . . . B 153 . HB1 parsed_2lag 1
48 1 2 . . . . . . . . B 153 . HB2 parsed_2lag 1
48 1 2 . . . . . . . . B 153 . HG parsed_2lag 1
49 1 1 . . . . . . . . B 27 . HD* parsed_2lag 1
49 1 2 . . . . . . . . A 82 . HB parsed_2lag 1
50 1 1 . . . . . . . . A 76 . HD2 parsed_2lag 1
50 1 2 . . . . . . . . B 159 . HB* parsed_2lag 1
51 1 1 . . . . . . . . B 27 . HD* parsed_2lag 1
51 1 2 . . . . . . . . A 96 . HB* parsed_2lag 1
52 1 1 . . . . . . . . B 27 . HD* parsed_2lag 1
52 1 2 . . . . . . . . A 96 . HB* parsed_2lag 1
53 1 1 . . . . . . . . B 27 . HD* parsed_2lag 1
53 1 2 . . . . . . . . A 97 . HA parsed_2lag 1
54 1 1 . . . . . . . . B 27 . HD* parsed_2lag 1
54 1 2 . . . . . . . . A 96 . HA parsed_2lag 1
55 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 1
55 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 1
55 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 1
55 1 2 . . . . . . . . B 15 . HB* parsed_2lag 1
56 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 1
56 1 2 . . . . . . . . B 15 . HB* parsed_2lag 1
57 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 1
57 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 1
57 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 1
57 1 2 . . . . . . . . B 15 . HB* parsed_2lag 1
58 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 1
58 1 2 . . . . . . . . B 15 . HB* parsed_2lag 1
59 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 1
59 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 1
59 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 1
59 1 2 . . . . . . . . B 148 . HB* parsed_2lag 1
59 1 2 . . . . . . . . B 148 . HE* parsed_2lag 1
60 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 1
60 1 2 . . . . . . . . B 148 . HB* parsed_2lag 1
60 1 2 . . . . . . . . B 148 . HE* parsed_2lag 1
61 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 1
61 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 1
61 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 1
61 1 2 . . . . . . . . B 148 . HB* parsed_2lag 1
61 1 2 . . . . . . . . B 148 . HE* parsed_2lag 1
62 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 1
62 1 2 . . . . . . . . B 148 . HB* parsed_2lag 1
62 1 2 . . . . . . . . B 148 . HE* parsed_2lag 1
63 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 1
63 1 2 . . . . . . . . B 152 . HB* parsed_2lag 1
64 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 1
64 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 1
64 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 1
64 1 2 . . . . . . . . B 15 . HA parsed_2lag 1
65 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 1
65 1 2 . . . . . . . . B 15 . HA parsed_2lag 1
66 1 1 . . . . . . . . B 27 . HB* parsed_2lag 1
66 1 2 . . . . . . . . A 96 . HA parsed_2lag 1
67 1 1 . . . . . . . . B 27 . HB* parsed_2lag 1
67 1 2 . . . . . . . . A 96 . HA parsed_2lag 1
68 1 1 . . . . . . . . B 153 . HD2* parsed_2lag 1
68 1 2 . . . . . . . . A 76 . HB* parsed_2lag 1
69 1 1 . . . . . . . . B 153 . HD2* parsed_2lag 1
69 1 2 . . . . . . . . A 76 . HB* parsed_2lag 1
70 1 1 . . . . . . . . B 153 . HD2* parsed_2lag 1
70 1 2 . . . . . . . . A 74 . HB* parsed_2lag 1
71 1 1 . . . . . . . . B 30 . HD* parsed_2lag 1
71 1 2 . . . . . . . . A 52 . HD2* parsed_2lag 1
72 1 1 . . . . . . . . B 30 . HD* parsed_2lag 1
72 1 2 . . . . . . . . A 44 . HG2* parsed_2lag 1
73 1 1 . . . . . . . . B 26 . HD* parsed_2lag 1
73 1 2 . . . . . . . . A 48 . HG* parsed_2lag 1
74 1 1 . . . . . . . . B 26 . HD* parsed_2lag 1
74 1 2 . . . . . . . . A 46 . HB* parsed_2lag 1
74 1 2 . . . . . . . . A 46 . HE* parsed_2lag 1
74 1 2 . . . . . . . . A 49 . HB* parsed_2lag 1
74 1 2 . . . . . . . . A 49 . HG* parsed_2lag 1
75 1 1 . . . . . . . . B 26 . HD* parsed_2lag 1
75 1 2 . . . . . . . . A 46 . HB* parsed_2lag 1
75 1 2 . . . . . . . . A 46 . HE* parsed_2lag 1
75 1 2 . . . . . . . . A 49 . HB* parsed_2lag 1
75 1 2 . . . . . . . . A 49 . HG* parsed_2lag 1
76 1 1 . . . . . . . . B 26 . HD* parsed_2lag 1
76 1 2 . . . . . . . . A 46 . HB* parsed_2lag 1
76 1 2 . . . . . . . . A 46 . HE* parsed_2lag 1
76 1 2 . . . . . . . . A 49 . HB* parsed_2lag 1
76 1 2 . . . . . . . . A 49 . HG* parsed_2lag 1
77 1 1 . . . . . . . . B 26 . HD* parsed_2lag 1
77 1 2 . . . . . . . . A 46 . HG* parsed_2lag 1
78 1 1 . . . . . . . . B 26 . HD* parsed_2lag 1
78 1 2 . . . . . . . . A 46 . HG* parsed_2lag 1
79 1 1 . . . . . . . . B 26 . HD* parsed_2lag 1
79 1 2 . . . . . . . . A 46 . HG* parsed_2lag 1
80 1 1 . . . . . . . . B 26 . HD* parsed_2lag 1
80 1 2 . . . . . . . . A 46 . HG* parsed_2lag 1
81 1 1 . . . . . . . . B 26 . HD* parsed_2lag 1
81 1 2 . . . . . . . . A 49 . HD* parsed_2lag 1
82 1 1 . . . . . . . . B 26 . HD* parsed_2lag 1
82 1 2 . . . . . . . . A 46 . HA parsed_2lag 1
82 1 2 . . . . . . . . A 49 . HD* parsed_2lag 1
83 1 1 . . . . . . . . B 26 . HD* parsed_2lag 1
83 1 2 . . . . . . . . A 46 . HA parsed_2lag 1
83 1 2 . . . . . . . . A 49 . HD* parsed_2lag 1
84 1 1 . . . . . . . . A 80 . HG2* parsed_2lag 1
84 1 2 . . . . . . . . B 27 . HB* parsed_2lag 1
85 1 1 . . . . . . . . A 80 . HG2* parsed_2lag 1
85 1 2 . . . . . . . . B 27 . HB* parsed_2lag 1
86 1 1 . . . . . . . . A 80 . HG2* parsed_2lag 1
86 1 2 . . . . . . . . B 27 . HA parsed_2lag 1
87 1 1 . . . . . . . . A 80 . HG2* parsed_2lag 1
87 1 2 . . . . . . . . B 25 . HB* parsed_2lag 1
88 1 1 . . . . . . . . A 80 . HG2* parsed_2lag 1
88 1 2 . . . . . . . . B 25 . HB* parsed_2lag 1
89 1 1 . . . . . . . . A 46 . HB* parsed_2lag 1
89 1 1 . . . . . . . . A 46 . HE* parsed_2lag 1
89 1 1 . . . . . . . . A 49 . HB* parsed_2lag 1
89 1 1 . . . . . . . . A 49 . HG* parsed_2lag 1
89 1 2 . . . . . . . . B 30 . HD* parsed_2lag 1
89 1 2 . . . . . . . . B 142 . HG* parsed_2lag 1
90 1 1 . . . . . . . . A 46 . HB* parsed_2lag 1
90 1 1 . . . . . . . . A 46 . HE* parsed_2lag 1
90 1 1 . . . . . . . . A 49 . HB* parsed_2lag 1
90 1 1 . . . . . . . . A 49 . HG* parsed_2lag 1
90 1 2 . . . . . . . . B 142 . HG* parsed_2lag 1
91 1 1 . . . . . . . . A 46 . HB* parsed_2lag 1
91 1 1 . . . . . . . . A 46 . HE* parsed_2lag 1
91 1 1 . . . . . . . . A 49 . HB* parsed_2lag 1
91 1 1 . . . . . . . . A 49 . HG* parsed_2lag 1
91 1 2 . . . . . . . . B 145 . HB* parsed_2lag 1
92 1 1 . . . . . . . . A 46 . HB* parsed_2lag 1
92 1 1 . . . . . . . . A 46 . HE* parsed_2lag 1
92 1 1 . . . . . . . . A 49 . HB* parsed_2lag 1
92 1 1 . . . . . . . . A 49 . HG* parsed_2lag 1
92 1 2 . . . . . . . . B 22 . HD* parsed_2lag 1
92 1 2 . . . . . . . . B 33 . HD* parsed_2lag 1
93 1 1 . . . . . . . . A 46 . HB* parsed_2lag 1
93 1 1 . . . . . . . . A 46 . HE* parsed_2lag 1
93 1 1 . . . . . . . . A 49 . HB* parsed_2lag 1
93 1 1 . . . . . . . . A 49 . HG* parsed_2lag 1
93 1 2 . . . . . . . . B 27 . HA parsed_2lag 1
93 1 2 . . . . . . . . B 30 . HA parsed_2lag 1
93 1 2 . . . . . . . . B 145 . HA parsed_2lag 1
94 1 1 . . . . . . . . A 76 . HB* parsed_2lag 1
94 1 2 . . . . . . . . B 149 . HA parsed_2lag 1
94 1 2 . . . . . . . . B 153 . HA parsed_2lag 1
95 1 1 . . . . . . . . A 50 . HA parsed_2lag 1
95 1 1 . . . . . . . . A 159 . HG* parsed_2lag 1
95 1 2 . . . . . . . . B 6 . HA parsed_2lag 1
95 1 2 . . . . . . . . B 30 . HB* parsed_2lag 1
95 1 2 . . . . . . . . B 30 . HG parsed_2lag 1
96 1 1 . . . . . . . . A 49 . HA parsed_2lag 1
96 1 2 . . . . . . . . B 33 . HB* parsed_2lag 1
96 1 2 . . . . . . . . B 33 . HG* parsed_2lag 1
97 1 1 . . . . . . . . A 46 . HA parsed_2lag 1
97 1 1 . . . . . . . . A 134 . HA parsed_2lag 1
97 1 2 . . . . . . . . B 26 . HB* parsed_2lag 1
97 1 2 . . . . . . . . B 26 . HG parsed_2lag 1
97 1 2 . . . . . . . . B 161 . HB* parsed_2lag 1
97 1 2 . . . . . . . . B 161 . HG parsed_2lag 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 3.722 1.800 4.842 parsed_2lag 1
2 1 . . . . . 3.621 1.800 4.711 parsed_2lag 1
3 1 . . . . . 3.706 1.800 6.006 parsed_2lag 1
4 1 . . . . . 3.468 1.800 5.198 parsed_2lag 1
5 1 . . . . . 3.468 1.800 5.198 parsed_2lag 1
6 1 . . . . . 3.887 1.800 5.827 parsed_2lag 1
7 1 . . . . . 3.887 1.800 5.827 parsed_2lag 1
8 1 . . . . . 3.551 1.800 4.611 parsed_2lag 1
9 1 . . . . . 2.922 1.800 3.802 parsed_2lag 1
10 1 . . . . . 3.925 1.800 5.105 parsed_2lag 1
11 1 . . . . . 4.840 1.800 6.290 parsed_2lag 1
12 1 . . . . . 4.623 1.800 6.013 parsed_2lag 1
13 1 . . . . . 2.940 1.800 3.820 parsed_2lag 1
14 1 . . . . . 3.407 1.800 5.107 parsed_2lag 1
15 1 . . . . . 3.407 1.800 5.107 parsed_2lag 1
16 1 . . . . . 2.792 1.800 4.192 parsed_2lag 1
17 1 . . . . . 2.792 1.800 4.192 parsed_2lag 1
18 1 . . . . . 3.460 1.800 4.500 parsed_2lag 1
19 1 . . . . . 2.768 1.800 4.148 parsed_2lag 1
20 1 . . . . . 2.768 1.800 4.148 parsed_2lag 1
21 1 . . . . . 3.105 1.800 4.655 parsed_2lag 1
22 1 . . . . . 3.105 1.800 4.655 parsed_2lag 1
23 1 . . . . . 3.105 1.800 4.655 parsed_2lag 1
24 1 . . . . . 3.105 1.800 4.655 parsed_2lag 1
25 1 . . . . . 3.614 1.800 5.424 parsed_2lag 1
26 1 . . . . . 3.614 1.800 5.424 parsed_2lag 1
27 1 . . . . . 2.737 1.800 4.107 parsed_2lag 1
28 1 . . . . . 2.737 1.800 4.107 parsed_2lag 1
29 1 . . . . . 2.737 1.800 4.107 parsed_2lag 1
30 1 . . . . . 2.737 1.800 4.107 parsed_2lag 1
31 1 . . . . . 3.968 1.800 5.168 parsed_2lag 1
32 1 . . . . . 3.602 1.800 4.682 parsed_2lag 1
33 1 . . . . . 3.541 1.800 4.601 parsed_2lag 1
34 1 . . . . . 4.052 1.800 5.272 parsed_2lag 1
35 1 . . . . . 4.525 1.800 5.885 parsed_2lag 1
36 1 . . . . . 3.940 1.800 5.120 parsed_2lag 1
37 1 . . . . . 4.158 1.800 5.408 parsed_2lag 1
38 1 . . . . . 4.478 1.800 5.818 parsed_2lag 1
39 1 . . . . . 3.876 1.800 5.816 parsed_2lag 1
40 1 . . . . . 3.876 1.800 5.816 parsed_2lag 1
41 1 . . . . . 3.876 1.800 5.816 parsed_2lag 1
42 1 . . . . . 4.235 1.800 6.355 parsed_2lag 1
43 1 . . . . . 4.235 1.800 6.355 parsed_2lag 1
44 1 . . . . . 4.494 1.800 5.844 parsed_2lag 1
45 1 . . . . . 4.186 1.800 6.276 parsed_2lag 1
46 1 . . . . . 4.186 1.800 6.276 parsed_2lag 1
47 1 . . . . . 4.542 1.800 5.902 parsed_2lag 1
48 1 . . . . . 3.793 1.800 4.933 parsed_2lag 1
49 1 . . . . . 4.385 1.800 5.695 parsed_2lag 1
50 1 . . . . . 4.304 1.800 5.594 parsed_2lag 1
51 1 . . . . . 3.745 1.800 4.865 parsed_2lag 1
52 1 . . . . . 3.819 1.800 4.959 parsed_2lag 1
53 1 . . . . . 4.527 1.800 5.887 parsed_2lag 1
54 1 . . . . . 4.279 1.800 5.559 parsed_2lag 1
55 1 . . . . . 3.863 1.800 5.793 parsed_2lag 1
56 1 . . . . . 3.863 1.800 5.793 parsed_2lag 1
57 1 . . . . . 4.353 1.800 6.533 parsed_2lag 1
58 1 . . . . . 4.353 1.800 6.533 parsed_2lag 1
59 1 . . . . . 4.114 1.800 6.174 parsed_2lag 1
60 1 . . . . . 4.114 1.800 6.174 parsed_2lag 1
61 1 . . . . . 4.535 1.800 6.805 parsed_2lag 1
62 1 . . . . . 4.535 1.800 6.805 parsed_2lag 1
63 1 . . . . . 4.243 1.800 5.513 parsed_2lag 1
64 1 . . . . . 3.793 1.800 6.003 parsed_2lag 1
65 1 . . . . . 3.793 1.800 6.003 parsed_2lag 1
66 1 . . . . . 4.580 1.800 5.950 parsed_2lag 1
67 1 . . . . . 4.607 1.800 5.987 parsed_2lag 1
68 1 . . . . . 3.796 1.800 4.936 parsed_2lag 1
69 1 . . . . . 3.762 1.800 4.892 parsed_2lag 1
70 1 . . . . . 4.330 1.800 5.630 parsed_2lag 1
71 1 . . . . . 3.345 1.800 4.345 parsed_2lag 1
72 1 . . . . . 3.070 1.800 3.990 parsed_2lag 1
73 1 . . . . . 2.868 1.800 4.998 parsed_2lag 1
74 1 . . . . . 3.041 1.800 4.561 parsed_2lag 1
75 1 . . . . . 3.105 1.800 4.035 parsed_2lag 1
76 1 . . . . . 2.578 1.800 3.348 parsed_2lag 1
77 1 . . . . . 3.182 1.800 4.132 parsed_2lag 1
78 1 . . . . . 3.447 1.800 4.477 parsed_2lag 1
79 1 . . . . . 3.507 1.800 4.557 parsed_2lag 1
80 1 . . . . . 3.546 1.800 4.606 parsed_2lag 1
81 1 . . . . . 3.497 1.800 4.547 parsed_2lag 1
82 1 . . . . . 2.834 1.800 3.684 parsed_2lag 1
83 1 . . . . . 3.200 1.800 4.160 parsed_2lag 1
84 1 . . . . . 3.832 1.800 4.982 parsed_2lag 1
85 1 . . . . . 3.885 1.800 5.045 parsed_2lag 1
86 1 . . . . . 3.995 1.800 5.195 parsed_2lag 1
87 1 . . . . . 3.939 1.800 5.119 parsed_2lag 1
88 1 . . . . . 3.662 1.800 4.762 parsed_2lag 1
89 1 . . . . . 3.041 1.800 4.561 parsed_2lag 1
90 1 . . . . . 2.845 1.800 3.695 parsed_2lag 1
91 1 . . . . . 3.467 1.800 4.507 parsed_2lag 1
92 1 . . . . . 3.297 1.800 4.297 parsed_2lag 1
93 1 . . . . . 3.841 1.800 4.991 parsed_2lag 1
94 1 . . . . . 4.429 1.800 5.759 parsed_2lag 1
95 1 . . . . . 3.344 1.800 4.344 parsed_2lag 1
96 1 . . . . . 3.601 1.800 4.681 parsed_2lag 1
97 1 . . . . . 3.475 1.800 4.515 parsed_2lag 1
stop_
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1
;
!!!! NOE's list from ddnoe_061210_new_sep_lp_unass.xpk
!!!aromatic aliphatic region
peak 0
;
1 1 4 10 parsed_2lag 1
2 "peak 1" 7 1 7 10 parsed_2lag 1
3 "peak 2" 10 1 10 9 parsed_2lag 1
4 "peak 46 - give 50% upper bound" 13 1 13 33 parsed_2lag 1
5 "peak 47 - give 50% upper bound" 17 1 17 33 parsed_2lag 1
6 "peak 16" 21 1 21 10 parsed_2lag 1
7 "peak 43" 24 1 24 10 parsed_2lag 1
8 "peak 3" 27 1 27 9 parsed_2lag 1
9 "peak 49" 30 1 30 10 parsed_2lag 1
10 "peak 50" 33 1 33 10 parsed_2lag 1
11 "peak 15" 36 1 36 10 parsed_2lag 1
12 "peak 14 - give 50% upper bound" 39 1 39 33 parsed_2lag 1
13 "peak 18 - give 50% upper bound" 43 1 43 33 parsed_2lag 1
14 "peak 17" 47 1 47 10 parsed_2lag 1
15 "peak 10 - give 50% upper bound" 50 1 50 33 parsed_2lag 1
16 "peak 9 - give 50% upper bound" 54 1 54 32 parsed_2lag 1
17 "peak 8 - give 50% upper bound" 60 1 60 32 parsed_2lag 1
18 "peak 7 - give 50% upper bound" 64 1 64 32 parsed_2lag 1
19 "peak 4" 70 1 70 9 parsed_2lag 1
20 "peak 11" 73 1 73 10 parsed_2lag 1
21
;
!!!!!!aromatic HB/HA region
peak 24
;
76 1 78 9 parsed_2lag 1
22 "peak 25" 81 1 81 9 parsed_2lag 1
23 "peak 67" 84 1 84 9 parsed_2lag 1
24 "peak 29" 87 1 87 9 parsed_2lag 1
25 "peak 31" 90 1 90 9 parsed_2lag 1
26 "peak 129" 93 1 93 10 parsed_2lag 1
27 "peak 45 - give 50% upper bound" 96 1 96 32 parsed_2lag 1
28 "peak 34 - give 50% upper bound" 101 1 101 32 parsed_2lag 1
29 "peak 54" 105 1 105 9 parsed_2lag 1
30 "peak 28 - give 50% upper bound" 108 1 108 32 parsed_2lag 1
31 "peak 64" 112 1 112 9 parsed_2lag 1
32 "peak 40" 115 1 115 9 parsed_2lag 1
33 "peak 41" 118 1 118 9 parsed_2lag 1
34 "peak 42" 121 1 121 9 parsed_2lag 1
35 "peak 26" 124 1 124 9 parsed_2lag 1
36 "peak 27" 127 1 127 9 parsed_2lag 1
37 "peak 55" 130 1 130 9 parsed_2lag 1
38 "peak 63" 133 1 133 9 parsed_2lag 1
39 "peak 38 - give 50% upper bound" 136 1 136 32 parsed_2lag 1
40 "peak 39 - give 50% upper bound" 140 1 140 32 parsed_2lag 1
41 "peak 36 - give 50% upper bound" 144 1 144 32 parsed_2lag 1
42 "peak 37 - give 50% upper bound" 148 1 148 32 parsed_2lag 1
43 "peak 35" 152 1 152 9 parsed_2lag 1
44 "peak 33 - give 50% upper bound" 155 1 155 32 parsed_2lag 1
45
;
!!!!!!HA(left of diagonal)-aliphatic region
peak 58
;
159 1 161 9 parsed_2lag 1
46 "peak 59" 164 1 164 9 parsed_2lag 1
47
;
!!!!!!aliphatic-aliphatic region (upper right quadrant) - only peaks above the diagonal are included, except in cases in which the other peak in of better shape
peak 69
;
167 1 169 9 parsed_2lag 1
48 "peak 68" 172 1 172 9 parsed_2lag 1
49 "peak 102" 175 1 175 10 parsed_2lag 1
50 "peak 122 (instead of 123)" 178 1 178 27 parsed_2lag 1
51 "peak 72" 181 1 181 9 parsed_2lag 1
52 "peak 73" 184 1 184 9 parsed_2lag 1
53 "peak 76 - give 50% upper bound" 187 1 187 32 parsed_2lag 1
54 "peak 84" 190 1 190 9 parsed_2lag 1
55 "peak 87" 193 1 193 9 parsed_2lag 1
56 "peak 96" 196 1 196 9 parsed_2lag 1
57 "peak 97" 199 1 199 9 parsed_2lag 1
58 "peak 94" 202 1 202 9 parsed_2lag 1
59 "peak 95" 205 1 205 9 parsed_2lag 1
60 "peak 108" 208 1 208 11 parsed_2lag 1
61 "peak 109" 211 1 211 10 parsed_2lag 1
62 "peak 110" 214 1 214 10 parsed_2lag 1
63 "peak 98" 217 1 217 9 parsed_2lag 1
64 "peak 101" 220 1 220 10 parsed_2lag 1
65 "peak 128" 223 1 223 10 parsed_2lag 1
66 "peak 127" 226 1 226 10 parsed_2lag 1
67 "peak 125 (instead of 124)" 229 1 229 27 parsed_2lag 1
68 "peak 76 - give 50% upper bound" 232 1 232 32 parsed_2lag 1
69 "peak 77" 235 1 235 9 parsed_2lag 1
70 "peak 83 (instead of 82)" 238 1 238 25 parsed_2lag 1
71 "peak 105" 241 1 241 10 parsed_2lag 1
72 "peak 106" 244 1 244 10 parsed_2lag 1
73 "peak 120" 247 1 247 10 parsed_2lag 1
74 "peak 114" 250 1 250 10 parsed_2lag 1
75 "peak 116" 253 1 253 10 parsed_2lag 1
76 "peak 118" 256 1 256 10 parsed_2lag 1
stop_
save_
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