NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype | item_count |
|
|
29673 |
1ba4   |
cing | recoord | dress | 2-parsed | STAR | distance | NOE | simple | 205 |
data_1ba4_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1ba4
_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_1ba4 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1ba4
_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 1ba4 "Master copy" parsed_1ba4
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1ba4
_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 1ba4.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1ba4 1
1 1ba4.mr . . XPLOR/CNS 2 distance NOE simple 205 parsed_1ba4 1
1 1ba4.mr . . "MR format" 3 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1ba4 1
stop_
save_
save_CNS/XPLOR_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1ba4
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 2
_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_1ba4 1
2 1 . . . parsed_1ba4 1
3 1 . . . parsed_1ba4 1
4 1 . . . parsed_1ba4 1
5 1 . . . parsed_1ba4 1
6 1 . . . parsed_1ba4 1
7 1 . . . parsed_1ba4 1
8 1 . . . parsed_1ba4 1
9 1 . . . parsed_1ba4 1
10 1 . . . parsed_1ba4 1
11 1 . . . parsed_1ba4 1
12 1 . . . parsed_1ba4 1
13 1 . . . parsed_1ba4 1
14 1 . . . parsed_1ba4 1
15 1 . . . parsed_1ba4 1
16 1 . . . parsed_1ba4 1
17 1 . . . parsed_1ba4 1
18 1 . . . parsed_1ba4 1
19 1 . . . parsed_1ba4 1
20 1 . . . parsed_1ba4 1
21 1 . . . parsed_1ba4 1
22 1 . . . parsed_1ba4 1
23 1 . . . parsed_1ba4 1
24 1 . . . parsed_1ba4 1
25 1 . . . parsed_1ba4 1
26 1 . . . parsed_1ba4 1
27 1 . . . parsed_1ba4 1
28 1 . . . parsed_1ba4 1
29 1 . . . parsed_1ba4 1
30 1 . . . parsed_1ba4 1
31 1 . . . parsed_1ba4 1
32 1 . . . parsed_1ba4 1
33 1 . . . parsed_1ba4 1
34 1 . . . parsed_1ba4 1
35 1 . . . parsed_1ba4 1
36 1 . . . parsed_1ba4 1
37 1 . . . parsed_1ba4 1
38 1 . . . parsed_1ba4 1
39 1 . . . parsed_1ba4 1
40 1 . . . parsed_1ba4 1
41 1 . . . parsed_1ba4 1
42 1 . . . parsed_1ba4 1
43 1 . . . parsed_1ba4 1
44 1 . . . parsed_1ba4 1
45 1 . . . parsed_1ba4 1
46 1 . . . parsed_1ba4 1
47 1 . . . parsed_1ba4 1
48 1 . . . parsed_1ba4 1
49 1 . . . parsed_1ba4 1
50 1 . . . parsed_1ba4 1
51 1 . . . parsed_1ba4 1
52 1 . . . parsed_1ba4 1
53 1 . . . parsed_1ba4 1
54 1 . . . parsed_1ba4 1
55 1 . . . parsed_1ba4 1
56 1 . . . parsed_1ba4 1
57 1 . . . parsed_1ba4 1
58 1 . . . parsed_1ba4 1
59 1 . . . parsed_1ba4 1
60 1 . . . parsed_1ba4 1
61 1 . . . parsed_1ba4 1
62 1 . . . parsed_1ba4 1
63 1 . . . parsed_1ba4 1
64 1 . . . parsed_1ba4 1
65 1 . . . parsed_1ba4 1
66 1 . . . parsed_1ba4 1
67 1 . . . parsed_1ba4 1
68 1 . . . parsed_1ba4 1
69 1 . . . parsed_1ba4 1
70 1 . . . parsed_1ba4 1
71 1 . . . parsed_1ba4 1
72 1 . . . parsed_1ba4 1
73 1 . . . parsed_1ba4 1
74 1 . . . parsed_1ba4 1
75 1 . . . parsed_1ba4 1
76 1 . . . parsed_1ba4 1
77 1 . . . parsed_1ba4 1
78 1 . . . parsed_1ba4 1
79 1 . . . parsed_1ba4 1
80 1 . . . parsed_1ba4 1
81 1 . . . parsed_1ba4 1
82 1 . . . parsed_1ba4 1
83 1 . . . parsed_1ba4 1
84 1 . . . parsed_1ba4 1
85 1 . . . parsed_1ba4 1
86 1 . . . parsed_1ba4 1
87 1 . . . parsed_1ba4 1
88 1 . . . parsed_1ba4 1
89 1 . . . parsed_1ba4 1
90 1 . . . parsed_1ba4 1
91 1 . . . parsed_1ba4 1
92 1 . . . parsed_1ba4 1
93 1 . . . parsed_1ba4 1
94 1 . . . parsed_1ba4 1
95 1 . . . parsed_1ba4 1
96 1 . . . parsed_1ba4 1
97 1 . . . parsed_1ba4 1
98 1 . . . parsed_1ba4 1
99 1 . . . parsed_1ba4 1
100 1 . . . parsed_1ba4 1
101 1 . . . parsed_1ba4 1
102 1 . . . parsed_1ba4 1
103 1 . . . parsed_1ba4 1
104 1 . . . parsed_1ba4 1
105 1 . . . parsed_1ba4 1
106 1 . . . parsed_1ba4 1
107 1 . . . parsed_1ba4 1
108 1 . . . parsed_1ba4 1
109 1 . . . parsed_1ba4 1
110 1 . . . parsed_1ba4 1
111 1 . . . parsed_1ba4 1
112 1 . . . parsed_1ba4 1
113 1 . . . parsed_1ba4 1
114 1 . . . parsed_1ba4 1
115 1 . . . parsed_1ba4 1
116 1 . . . parsed_1ba4 1
117 1 . . . parsed_1ba4 1
118 1 . . . parsed_1ba4 1
119 1 . . . parsed_1ba4 1
120 1 . . . parsed_1ba4 1
121 1 . . . parsed_1ba4 1
122 1 . . . parsed_1ba4 1
123 1 . . . parsed_1ba4 1
124 1 . . . parsed_1ba4 1
125 1 . . . parsed_1ba4 1
126 1 . . . parsed_1ba4 1
127 1 . . . parsed_1ba4 1
128 1 . . . parsed_1ba4 1
129 1 . . . parsed_1ba4 1
130 1 . . . parsed_1ba4 1
131 1 . . . parsed_1ba4 1
132 1 . . . parsed_1ba4 1
133 1 . . . parsed_1ba4 1
134 1 . . . parsed_1ba4 1
135 1 . . . parsed_1ba4 1
136 1 . . . parsed_1ba4 1
137 1 . . . parsed_1ba4 1
138 1 . . . parsed_1ba4 1
139 1 . . . parsed_1ba4 1
140 1 . . . parsed_1ba4 1
141 1 . . . parsed_1ba4 1
142 1 . . . parsed_1ba4 1
143 1 . . . parsed_1ba4 1
144 1 . . . parsed_1ba4 1
145 1 . . . parsed_1ba4 1
146 1 . . . parsed_1ba4 1
147 1 . . . parsed_1ba4 1
148 1 . . . parsed_1ba4 1
149 1 . . . parsed_1ba4 1
150 1 . . . parsed_1ba4 1
151 1 . . . parsed_1ba4 1
152 1 . . . parsed_1ba4 1
153 1 . . . parsed_1ba4 1
154 1 . . . parsed_1ba4 1
155 1 . . . parsed_1ba4 1
156 1 . . . parsed_1ba4 1
157 1 . . . parsed_1ba4 1
158 1 . . . parsed_1ba4 1
159 1 . . . parsed_1ba4 1
160 1 . . . parsed_1ba4 1
161 1 . . . parsed_1ba4 1
162 1 . . . parsed_1ba4 1
163 1 . . . parsed_1ba4 1
164 1 . . . parsed_1ba4 1
165 1 . . . parsed_1ba4 1
166 1 . . . parsed_1ba4 1
167 1 . . . parsed_1ba4 1
168 1 . . . parsed_1ba4 1
169 1 . . . parsed_1ba4 1
170 1 . . . parsed_1ba4 1
171 1 . . . parsed_1ba4 1
172 1 . . . parsed_1ba4 1
173 1 . . . parsed_1ba4 1
174 1 . . . parsed_1ba4 1
175 1 . . . parsed_1ba4 1
176 1 . . . parsed_1ba4 1
177 1 . . . parsed_1ba4 1
178 1 . . . parsed_1ba4 1
179 1 . . . parsed_1ba4 1
180 1 . . . parsed_1ba4 1
181 1 . . . parsed_1ba4 1
182 1 . . . parsed_1ba4 1
183 1 . . . parsed_1ba4 1
184 1 . . . parsed_1ba4 1
185 1 . . . parsed_1ba4 1
186 1 . . . parsed_1ba4 1
187 1 . . . parsed_1ba4 1
188 1 . . . parsed_1ba4 1
189 1 . . . parsed_1ba4 1
190 1 . . . parsed_1ba4 1
191 1 . . . parsed_1ba4 1
192 1 . . . parsed_1ba4 1
193 1 . . . parsed_1ba4 1
194 1 . . . parsed_1ba4 1
195 1 . . . parsed_1ba4 1
196 1 . . . parsed_1ba4 1
197 1 . . . parsed_1ba4 1
198 1 . . . parsed_1ba4 1
199 1 . . . parsed_1ba4 1
200 1 . . . parsed_1ba4 1
201 1 . . . parsed_1ba4 1
202 1 . . . parsed_1ba4 1
203 1 . . . parsed_1ba4 1
204 1 . . . parsed_1ba4 1
205 1 . . . parsed_1ba4 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 . . . . . . . . . 14 . HA parsed_1ba4 1
1 1 2 . . . . . . . . . 15 . HN parsed_1ba4 1
2 1 1 . . . . . . . . . 14 . HA parsed_1ba4 1
2 1 2 . . . . . . . . . 14 . HN parsed_1ba4 1
3 1 1 . . . . . . . . . 27 . HA parsed_1ba4 1
3 1 2 . . . . . . . . . 27 . HN parsed_1ba4 1
4 1 1 . . . . . . . . . 27 . HA parsed_1ba4 1
4 1 2 . . . . . . . . . 28 . HN parsed_1ba4 1
5 1 1 . . . . . . . . . 7 . HA parsed_1ba4 1
5 1 2 . . . . . . . . . 7 . HN parsed_1ba4 1
6 1 1 . . . . . . . . . 7 . HA parsed_1ba4 1
6 1 2 . . . . . . . . . 8 . HN parsed_1ba4 1
7 1 1 . . . . . . . . . 6 . HN parsed_1ba4 1
7 1 2 . . . . . . . . . 6 . HA parsed_1ba4 1
8 1 1 . . . . . . . . . 6 . HA parsed_1ba4 1
8 1 2 . . . . . . . . . 7 . HN parsed_1ba4 1
9 1 1 . . . . . . . . . 13 . HA parsed_1ba4 1
9 1 2 . . . . . . . . . 13 . HN parsed_1ba4 1
10 1 1 . . . . . . . . . 13 . HA parsed_1ba4 1
10 1 2 . . . . . . . . . 14 . HN parsed_1ba4 1
11 1 1 . . . . . . . . . 13 . HA parsed_1ba4 1
11 1 2 . . . . . . . . . 13 . HD2 parsed_1ba4 1
12 1 1 . . . . . . . . . 4 . HA parsed_1ba4 1
12 1 2 . . . . . . . . . 4 . HN parsed_1ba4 1
13 1 1 . . . . . . . . . 4 . HA parsed_1ba4 1
13 1 2 . . . . . . . . . 5 . HN parsed_1ba4 1
14 1 1 . . . . . . . . . 4 . HA parsed_1ba4 1
14 1 2 . . . . . . . . . 4 . HD* parsed_1ba4 1
15 1 1 . . . . . . . . . 23 . HA parsed_1ba4 1
15 1 2 . . . . . . . . . 23 . HN parsed_1ba4 1
16 1 1 . . . . . . . . . 23 . HA parsed_1ba4 1
16 1 2 . . . . . . . . . 24 . HN parsed_1ba4 1
17 1 1 . . . . . . . . . 23 . HA parsed_1ba4 1
17 1 2 . . . . . . . . . 26 . HN parsed_1ba4 1
18 1 1 . . . . . . . . . 26 . HA parsed_1ba4 1
18 1 2 . . . . . . . . . 26 . HN parsed_1ba4 1
19 1 1 . . . . . . . . . 26 . HA parsed_1ba4 1
19 1 2 . . . . . . . . . 27 . HN parsed_1ba4 1
20 1 1 . . . . . . . . . 10 . HA parsed_1ba4 1
20 1 2 . . . . . . . . . 10 . HD* parsed_1ba4 1
21 1 1 . . . . . . . . . 10 . HA parsed_1ba4 1
21 1 2 . . . . . . . . . 10 . HE* parsed_1ba4 1
22 1 1 . . . . . . . . . 19 . HA parsed_1ba4 1
22 1 2 . . . . . . . . . 19 . HD* parsed_1ba4 1
23 1 1 . . . . . . . . . 19 . HA parsed_1ba4 1
23 1 2 . . . . . . . . . 19 . HE* parsed_1ba4 1
24 1 1 . . . . . . . . . 19 . HA parsed_1ba4 1
24 1 2 . . . . . . . . . 20 . HN parsed_1ba4 1
25 1 1 . . . . . . . . . 8 . HA parsed_1ba4 1
25 1 2 . . . . . . . . . 9 . HN parsed_1ba4 1
26 1 1 . . . . . . . . . 8 . HA parsed_1ba4 1
26 1 2 . . . . . . . . . 8 . HN parsed_1ba4 1
27 1 1 . . . . . . . . . 20 . HA parsed_1ba4 1
27 1 2 . . . . . . . . . 21 . HN parsed_1ba4 1
28 1 1 . . . . . . . . . 20 . HA parsed_1ba4 1
28 1 2 . . . . . . . . . 20 . HN parsed_1ba4 1
29 1 1 . . . . . . . . . 20 . HA parsed_1ba4 1
29 1 2 . . . . . . . . . 20 . HE* parsed_1ba4 1
30 1 1 . . . . . . . . . 20 . HA parsed_1ba4 1
30 1 2 . . . . . . . . . 20 . HD* parsed_1ba4 1
31 1 1 . . . . . . . . . 2 . HA parsed_1ba4 1
31 1 2 . . . . . . . . . 2 . HN parsed_1ba4 1
32 1 1 . . . . . . . . . 2 . HA parsed_1ba4 1
32 1 2 . . . . . . . . . 3 . HN parsed_1ba4 1
33 1 1 . . . . . . . . . 35 . HA parsed_1ba4 1
33 1 2 . . . . . . . . . 36 . HN parsed_1ba4 1
34 1 1 . . . . . . . . . 35 . HA parsed_1ba4 1
34 1 2 . . . . . . . . . 35 . HN parsed_1ba4 1
35 1 1 . . . . . . . . . 1 . HA parsed_1ba4 1
35 1 2 . . . . . . . . . 2 . HN parsed_1ba4 1
36 1 1 . . . . . . . . . 3 . HA parsed_1ba4 1
36 1 2 . . . . . . . . . 3 . HN parsed_1ba4 1
37 1 1 . . . . . . . . . 34 . HA parsed_1ba4 1
37 1 2 . . . . . . . . . 37 . HN parsed_1ba4 1
38 1 1 . . . . . . . . . 34 . HA parsed_1ba4 1
38 1 2 . . . . . . . . . 34 . HN parsed_1ba4 1
39 1 1 . . . . . . . . . 40 . HA parsed_1ba4 1
39 1 2 . . . . . . . . . 40 . HN parsed_1ba4 1
40 1 1 . . . . . . . . . 17 . HA parsed_1ba4 1
40 1 2 . . . . . . . . . 17 . HN parsed_1ba4 1
41 1 1 . . . . . . . . . 17 . HA parsed_1ba4 1
41 1 2 . . . . . . . . . 18 . HN parsed_1ba4 1
42 1 1 . . . . . . . . . 17 . HA parsed_1ba4 1
42 1 2 . . . . . . . . . 20 . HN parsed_1ba4 1
43 1 1 . . . . . . . . . 17 . HA parsed_1ba4 1
43 1 2 . . . . . . . . . 21 . HN parsed_1ba4 1
44 1 1 . . . . . . . . . 39 . HA parsed_1ba4 1
44 1 2 . . . . . . . . . 39 . HN parsed_1ba4 1
45 1 1 . . . . . . . . . 39 . HA parsed_1ba4 1
45 1 2 . . . . . . . . . 40 . HN parsed_1ba4 1
46 1 1 . . . . . . . . . 16 . HA parsed_1ba4 1
46 1 2 . . . . . . . . . 16 . HN parsed_1ba4 1
47 1 1 . . . . . . . . . 16 . HA parsed_1ba4 1
47 1 2 . . . . . . . . . 17 . HN parsed_1ba4 1
48 1 1 . . . . . . . . . 5 . HA parsed_1ba4 1
48 1 2 . . . . . . . . . 6 . HN parsed_1ba4 1
49 1 1 . . . . . . . . . 5 . HA parsed_1ba4 1
49 1 2 . . . . . . . . . 5 . HN parsed_1ba4 1
50 1 1 . . . . . . . . . 22 . HA parsed_1ba4 1
50 1 2 . . . . . . . . . 25 . HN parsed_1ba4 1
51 1 1 . . . . . . . . . 22 . HA parsed_1ba4 1
51 1 2 . . . . . . . . . 22 . HN parsed_1ba4 1
52 1 1 . . . . . . . . . 17 . HA parsed_1ba4 1
52 1 2 . . . . . . . . . 20 . HD* parsed_1ba4 1
53 1 1 . . . . . . . . . 16 . HA parsed_1ba4 1
53 1 2 . . . . . . . . . 19 . HD* parsed_1ba4 1
54 1 1 . . . . . . . . . 38 . HA* parsed_1ba4 1
54 1 2 . . . . . . . . . 38 . HN parsed_1ba4 1
55 1 1 . . . . . . . . . 29 . HA* parsed_1ba4 1
55 1 2 . . . . . . . . . 30 . HN parsed_1ba4 1
56 1 1 . . . . . . . . . 28 . HA parsed_1ba4 1
56 1 2 . . . . . . . . . 28 . HN parsed_1ba4 1
57 1 1 . . . . . . . . . 37 . HA* parsed_1ba4 1
57 1 2 . . . . . . . . . 37 . HN parsed_1ba4 1
58 1 1 . . . . . . . . . 25 . HA* parsed_1ba4 1
58 1 2 . . . . . . . . . 25 . HN parsed_1ba4 1
59 1 1 . . . . . . . . . 12 . HA parsed_1ba4 1
59 1 2 . . . . . . . . . 13 . HN parsed_1ba4 1
60 1 1 . . . . . . . . . 9 . HA* parsed_1ba4 1
60 1 2 . . . . . . . . . 9 . HN parsed_1ba4 1
61 1 1 . . . . . . . . . 8 . HB* parsed_1ba4 1
61 1 2 . . . . . . . . . 8 . HN parsed_1ba4 1
62 1 1 . . . . . . . . . 9 . HA* parsed_1ba4 1
62 1 2 . . . . . . . . . 10 . HN parsed_1ba4 1
63 1 1 . . . . . . . . . 21 . HA parsed_1ba4 1
63 1 2 . . . . . . . . . 21 . HN parsed_1ba4 1
64 1 1 . . . . . . . . . 21 . HA parsed_1ba4 1
64 1 2 . . . . . . . . . 22 . HN parsed_1ba4 1
65 1 1 . . . . . . . . . 33 . HA* parsed_1ba4 1
65 1 2 . . . . . . . . . 33 . HN parsed_1ba4 1
66 1 1 . . . . . . . . . 33 . HA* parsed_1ba4 1
66 1 2 . . . . . . . . . 34 . HN parsed_1ba4 1
67 1 1 . . . . . . . . . 12 . HA parsed_1ba4 1
67 1 2 . . . . . . . . . 10 . HD* parsed_1ba4 1
68 1 1 . . . . . . . . . 12 . HA parsed_1ba4 1
68 1 2 . . . . . . . . . 10 . HE* parsed_1ba4 1
69 1 1 . . . . . . . . . 29 . HA* parsed_1ba4 1
69 1 2 . . . . . . . . . 29 . HN parsed_1ba4 1
70 1 1 . . . . . . . . . 15 . HA parsed_1ba4 1
70 1 2 . . . . . . . . . 15 . HN parsed_1ba4 1
71 1 1 . . . . . . . . . 15 . HA parsed_1ba4 1
71 1 2 . . . . . . . . . 16 . HN parsed_1ba4 1
72 1 1 . . . . . . . . . 15 . HA parsed_1ba4 1
72 1 2 . . . . . . . . . 18 . HN parsed_1ba4 1
73 1 1 . . . . . . . . . 31 . HA parsed_1ba4 1
73 1 2 . . . . . . . . . 31 . HN parsed_1ba4 1
74 1 1 . . . . . . . . . 31 . HA parsed_1ba4 1
74 1 2 . . . . . . . . . 34 . HN parsed_1ba4 1
75 1 1 . . . . . . . . . 32 . HA parsed_1ba4 1
75 1 2 . . . . . . . . . 33 . HN parsed_1ba4 1
76 1 1 . . . . . . . . . 32 . HA parsed_1ba4 1
76 1 2 . . . . . . . . . 35 . HN parsed_1ba4 1
77 1 1 . . . . . . . . . 25 . HA* parsed_1ba4 1
77 1 2 . . . . . . . . . 26 . HN parsed_1ba4 1
78 1 1 . . . . . . . . . 24 . HA parsed_1ba4 1
78 1 2 . . . . . . . . . 25 . HN parsed_1ba4 1
79 1 1 . . . . . . . . . 24 . HA parsed_1ba4 1
79 1 2 . . . . . . . . . 24 . HN parsed_1ba4 1
80 1 1 . . . . . . . . . 24 . HA parsed_1ba4 1
80 1 2 . . . . . . . . . 27 . HN parsed_1ba4 1
81 1 1 . . . . . . . . . 18 . HA parsed_1ba4 1
81 1 2 . . . . . . . . . 21 . HN parsed_1ba4 1
82 1 1 . . . . . . . . . 18 . HA parsed_1ba4 1
82 1 2 . . . . . . . . . 22 . HN parsed_1ba4 1
83 1 1 . . . . . . . . . 18 . HA parsed_1ba4 1
83 1 2 . . . . . . . . . 19 . HN parsed_1ba4 1
84 1 1 . . . . . . . . . 18 . HA parsed_1ba4 1
84 1 2 . . . . . . . . . 18 . HN parsed_1ba4 1
85 1 1 . . . . . . . . . 29 . HN parsed_1ba4 1
85 1 2 . . . . . . . . . 30 . HN parsed_1ba4 1
86 1 1 . . . . . . . . . 28 . HN parsed_1ba4 1
86 1 2 . . . . . . . . . 29 . HN parsed_1ba4 1
87 1 1 . . . . . . . . . 15 . HN parsed_1ba4 1
87 1 2 . . . . . . . . . 16 . HN parsed_1ba4 1
88 1 1 . . . . . . . . . 14 . HN parsed_1ba4 1
88 1 2 . . . . . . . . . 15 . HN parsed_1ba4 1
89 1 1 . . . . . . . . . 2 . HN parsed_1ba4 1
89 1 2 . . . . . . . . . 3 . HN parsed_1ba4 1
90 1 1 . . . . . . . . . 24 . HN parsed_1ba4 1
90 1 2 . . . . . . . . . 25 . HN parsed_1ba4 1
91 1 1 . . . . . . . . . 25 . HN parsed_1ba4 1
91 1 2 . . . . . . . . . 26 . HN parsed_1ba4 1
92 1 1 . . . . . . . . . 23 . HN parsed_1ba4 1
92 1 2 . . . . . . . . . 25 . HN parsed_1ba4 1
93 1 1 . . . . . . . . . 13 . HN parsed_1ba4 1
93 1 2 . . . . . . . . . 14 . HN parsed_1ba4 1
94 1 1 . . . . . . . . . 12 . HN parsed_1ba4 1
94 1 2 . . . . . . . . . 13 . HN parsed_1ba4 1
95 1 1 . . . . . . . . . 9 . HN parsed_1ba4 1
95 1 2 . . . . . . . . . 10 . HN parsed_1ba4 1
96 1 1 . . . . . . . . . 6 . HN parsed_1ba4 1
96 1 2 . . . . . . . . . 7 . HN parsed_1ba4 1
97 1 1 . . . . . . . . . 22 . HN parsed_1ba4 1
97 1 2 . . . . . . . . . 23 . HN parsed_1ba4 1
98 1 1 . . . . . . . . . 22 . HN parsed_1ba4 1
98 1 2 . . . . . . . . . 24 . HN parsed_1ba4 1
99 1 1 . . . . . . . . . 19 . HN parsed_1ba4 1
99 1 2 . . . . . . . . . 20 . HN parsed_1ba4 1
100 1 1 . . . . . . . . . 3 . HN parsed_1ba4 1
100 1 2 . . . . . . . . . 4 . HN parsed_1ba4 1
101 1 1 . . . . . . . . . 16 . HN parsed_1ba4 1
101 1 2 . . . . . . . . . 17 . HN parsed_1ba4 1
102 1 1 . . . . . . . . . 5 . HN parsed_1ba4 1
102 1 2 . . . . . . . . . 6 . HN parsed_1ba4 1
103 1 1 . . . . . . . . . 35 . HN parsed_1ba4 1
103 1 2 . . . . . . . . . 36 . HN parsed_1ba4 1
104 1 1 . . . . . . . . . 36 . HN parsed_1ba4 1
104 1 2 . . . . . . . . . 37 . HN parsed_1ba4 1
105 1 1 . . . . . . . . . 33 . HN parsed_1ba4 1
105 1 2 . . . . . . . . . 34 . HN parsed_1ba4 1
106 1 1 . . . . . . . . . 38 . HN parsed_1ba4 1
106 1 2 . . . . . . . . . 39 . HN parsed_1ba4 1
107 1 1 . . . . . . . . . 14 . HN parsed_1ba4 1
107 1 2 . . . . . . . . . 14 . HD2 parsed_1ba4 1
108 1 1 . . . . . . . . . 4 . HN parsed_1ba4 1
108 1 2 . . . . . . . . . 5 . HN parsed_1ba4 1
109 1 1 . . . . . . . . . 39 . HN parsed_1ba4 1
109 1 2 . . . . . . . . . 40 . HN parsed_1ba4 1
110 1 1 . . . . . . . . . 34 . HN parsed_1ba4 1
110 1 2 . . . . . . . . . 35 . HN parsed_1ba4 1
111 1 1 . . . . . . . . . 27 . HN parsed_1ba4 1
111 1 2 . . . . . . . . . 27 . HD2* parsed_1ba4 1
112 1 1 . . . . . . . . . 18 . HN parsed_1ba4 1
112 1 2 . . . . . . . . . 19 . HN parsed_1ba4 1
113 1 1 . . . . . . . . . 17 . HN parsed_1ba4 1
113 1 2 . . . . . . . . . 18 . HN parsed_1ba4 1
114 1 1 . . . . . . . . . 20 . HD* parsed_1ba4 1
114 1 2 . . . . . . . . . 21 . HN parsed_1ba4 1
115 1 1 . . . . . . . . . 20 . HD* parsed_1ba4 1
115 1 2 . . . . . . . . . 20 . HN parsed_1ba4 1
116 1 1 . . . . . . . . . 20 . HE* parsed_1ba4 1
116 1 2 . . . . . . . . . 20 . HN parsed_1ba4 1
117 1 1 . . . . . . . . . 4 . HN parsed_1ba4 1
117 1 2 . . . . . . . . . 4 . HD* parsed_1ba4 1
118 1 1 . . . . . . . . . 19 . HN parsed_1ba4 1
118 1 2 . . . . . . . . . 19 . HD* parsed_1ba4 1
119 1 1 . . . . . . . . . 10 . HN parsed_1ba4 1
119 1 2 . . . . . . . . . 10 . HD* parsed_1ba4 1
120 1 1 . . . . . . . . . 10 . HN parsed_1ba4 1
120 1 2 . . . . . . . . . 10 . HE* parsed_1ba4 1
121 1 1 . . . . . . . . . 23 . HA parsed_1ba4 1
121 1 2 . . . . . . . . . 26 . HB* parsed_1ba4 1
122 1 1 . . . . . . . . . 17 . HA parsed_1ba4 1
122 1 2 . . . . . . . . . 20 . HB* parsed_1ba4 1
123 1 1 . . . . . . . . . 16 . HA parsed_1ba4 1
123 1 2 . . . . . . . . . 19 . HB* parsed_1ba4 1
124 1 1 . . . . . . . . . 12 . HA parsed_1ba4 1
124 1 2 . . . . . . . . . 13 . HB* parsed_1ba4 1
125 1 1 . . . . . . . . . 20 . HA parsed_1ba4 1
125 1 2 . . . . . . . . . 23 . HB1 parsed_1ba4 1
126 1 1 . . . . . . . . . 20 . HA parsed_1ba4 1
126 1 2 . . . . . . . . . 23 . HB2 parsed_1ba4 1
127 1 1 . . . . . . . . . 19 . HA parsed_1ba4 1
127 1 2 . . . . . . . . . 22 . HG* parsed_1ba4 1
128 1 1 . . . . . . . . . 24 . HA parsed_1ba4 1
128 1 2 . . . . . . . . . 27 . HB1 parsed_1ba4 1
129 1 1 . . . . . . . . . 24 . HA parsed_1ba4 1
129 1 2 . . . . . . . . . 27 . HB2 parsed_1ba4 1
130 1 1 . . . . . . . . . 32 . HA parsed_1ba4 1
130 1 2 . . . . . . . . . 35 . HG* parsed_1ba4 1
131 1 1 . . . . . . . . . 19 . HA parsed_1ba4 1
131 1 2 . . . . . . . . . 22 . HB* parsed_1ba4 1
132 1 1 . . . . . . . . . 28 . HA parsed_1ba4 1
132 1 2 . . . . . . . . . 31 . HG11 parsed_1ba4 1
133 1 1 . . . . . . . . . 28 . HA parsed_1ba4 1
133 1 2 . . . . . . . . . 31 . HG2* parsed_1ba4 1
134 1 1 . . . . . . . . . 28 . HA parsed_1ba4 1
134 1 2 . . . . . . . . . 31 . HD* parsed_1ba4 1
135 1 1 . . . . . . . . . 21 . HA parsed_1ba4 1
135 1 2 . . . . . . . . . 24 . HG1* parsed_1ba4 1
136 1 1 . . . . . . . . . 21 . HA parsed_1ba4 1
136 1 2 . . . . . . . . . 24 . HG2* parsed_1ba4 1
137 1 1 . . . . . . . . . 33 . HA* parsed_1ba4 1
137 1 2 . . . . . . . . . 36 . HB parsed_1ba4 1
138 1 1 . . . . . . . . . 32 . HA parsed_1ba4 1
138 1 2 . . . . . . . . . 35 . HB* parsed_1ba4 1
139 1 1 . . . . . . . . . 21 . HA parsed_1ba4 1
139 1 2 . . . . . . . . . 24 . HB parsed_1ba4 1
140 1 1 . . . . . . . . . 29 . HA* parsed_1ba4 1
140 1 2 . . . . . . . . . 32 . HB parsed_1ba4 1
141 1 1 . . . . . . . . . 31 . HA parsed_1ba4 1
141 1 2 . . . . . . . . . 34 . HB* parsed_1ba4 1
142 1 1 . . . . . . . . . 18 . HA parsed_1ba4 1
142 1 2 . . . . . . . . . 21 . HB* parsed_1ba4 1
143 1 1 . . . . . . . . . 15 . HA parsed_1ba4 1
143 1 2 . . . . . . . . . 18 . HG2* parsed_1ba4 1
144 1 1 . . . . . . . . . 33 . HA* parsed_1ba4 1
144 1 2 . . . . . . . . . 36 . HG2* parsed_1ba4 1
145 1 1 . . . . . . . . . 25 . HA* parsed_1ba4 1
145 1 2 . . . . . . . . . 28 . HB* parsed_1ba4 1
146 1 1 . . . . . . . . . 27 . HA parsed_1ba4 1
146 1 2 . . . . . . . . . 30 . HB* parsed_1ba4 1
147 1 1 . . . . . . . . . 20 . HD* parsed_1ba4 1
147 1 2 . . . . . . . . . 23 . HB1 parsed_1ba4 1
148 1 1 . . . . . . . . . 20 . HD* parsed_1ba4 1
148 1 2 . . . . . . . . . 23 . HB2 parsed_1ba4 1
149 1 1 . . . . . . . . . 14 . HD2 parsed_1ba4 1
149 1 2 . . . . . . . . . 13 . HB* parsed_1ba4 1
150 1 1 . . . . . . . . . 15 . HG* parsed_1ba4 1
150 1 2 . . . . . . . . . 19 . HE* parsed_1ba4 1
151 1 1 . . . . . . . . . 15 . HB* parsed_1ba4 1
151 1 2 . . . . . . . . . 19 . HE* parsed_1ba4 1
152 1 1 . . . . . . . . . 15 . HG* parsed_1ba4 1
152 1 2 . . . . . . . . . 19 . HD* parsed_1ba4 1
153 1 1 . . . . . . . . . 15 . HB* parsed_1ba4 1
153 1 2 . . . . . . . . . 19 . HD* parsed_1ba4 1
154 1 1 . . . . . . . . . 24 . HB parsed_1ba4 1
154 1 2 . . . . . . . . . 20 . HD* parsed_1ba4 1
155 1 1 . . . . . . . . . 16 . HD* parsed_1ba4 1
155 1 2 . . . . . . . . . 20 . HD* parsed_1ba4 1
156 1 1 . . . . . . . . . 21 . HB* parsed_1ba4 1
156 1 2 . . . . . . . . . 20 . HD* parsed_1ba4 1
157 1 1 . . . . . . . . . 2 . HB* parsed_1ba4 1
157 1 2 . . . . . . . . . 4 . HD* parsed_1ba4 1
158 1 1 . . . . . . . . . 19 . HE* parsed_1ba4 1
158 1 2 . . . . . . . . . 18 . HG1* parsed_1ba4 1
159 1 1 . . . . . . . . . 19 . HD* parsed_1ba4 1
159 1 2 . . . . . . . . . 18 . HG1* parsed_1ba4 1
160 1 1 . . . . . . . . . 17 . HD* parsed_1ba4 1
160 1 2 . . . . . . . . . 20 . HD* parsed_1ba4 1
161 1 1 . . . . . . . . . 20 . HD* parsed_1ba4 1
161 1 2 . . . . . . . . . 24 . HG1* parsed_1ba4 1
162 1 1 . . . . . . . . . 20 . HD* parsed_1ba4 1
162 1 2 . . . . . . . . . 24 . HG2* parsed_1ba4 1
163 1 1 . . . . . . . . . 20 . HE* parsed_1ba4 1
163 1 2 . . . . . . . . . 24 . HG1* parsed_1ba4 1
164 1 1 . . . . . . . . . 20 . HE* parsed_1ba4 1
164 1 2 . . . . . . . . . 24 . HG2* parsed_1ba4 1
165 1 1 . . . . . . . . . 16 . HN parsed_1ba4 1
165 1 2 . . . . . . . . . 12 . HG1* parsed_1ba4 1
166 1 1 . . . . . . . . . 16 . HN parsed_1ba4 1
166 1 2 . . . . . . . . . 12 . HG2* parsed_1ba4 1
167 1 1 . . . . . . . . . 1 . HB* parsed_1ba4 1
167 1 2 . . . . . . . . . 2 . HN parsed_1ba4 1
168 1 1 . . . . . . . . . 20 . HB* parsed_1ba4 1
168 1 2 . . . . . . . . . 21 . HN parsed_1ba4 1
169 1 1 . . . . . . . . . 19 . HB* parsed_1ba4 1
169 1 2 . . . . . . . . . 20 . HN parsed_1ba4 1
170 1 1 . . . . . . . . . 13 . HB* parsed_1ba4 1
170 1 2 . . . . . . . . . 14 . HN parsed_1ba4 1
171 1 1 . . . . . . . . . 4 . HB* parsed_1ba4 1
171 1 2 . . . . . . . . . 5 . HN parsed_1ba4 1
172 1 1 . . . . . . . . . 7 . HB2 parsed_1ba4 1
172 1 2 . . . . . . . . . 8 . HN parsed_1ba4 1
173 1 1 . . . . . . . . . 7 . HB1 parsed_1ba4 1
173 1 2 . . . . . . . . . 8 . HN parsed_1ba4 1
174 1 1 . . . . . . . . . 23 . HB1 parsed_1ba4 1
174 1 2 . . . . . . . . . 24 . HN parsed_1ba4 1
175 1 1 . . . . . . . . . 23 . HB2 parsed_1ba4 1
175 1 2 . . . . . . . . . 24 . HN parsed_1ba4 1
176 1 1 . . . . . . . . . 22 . HG* parsed_1ba4 1
176 1 2 . . . . . . . . . 23 . HN parsed_1ba4 1
177 1 1 . . . . . . . . . 35 . HG* parsed_1ba4 1
177 1 2 . . . . . . . . . 36 . HN parsed_1ba4 1
178 1 1 . . . . . . . . . 28 . HB* parsed_1ba4 1
178 1 2 . . . . . . . . . 29 . HN parsed_1ba4 1
179 1 1 . . . . . . . . . 24 . HB parsed_1ba4 1
179 1 2 . . . . . . . . . 25 . HN parsed_1ba4 1
180 1 1 . . . . . . . . . 24 . HG1* parsed_1ba4 1
180 1 2 . . . . . . . . . 25 . HN parsed_1ba4 1
181 1 1 . . . . . . . . . 24 . HG2* parsed_1ba4 1
181 1 2 . . . . . . . . . 25 . HN parsed_1ba4 1
182 1 1 . . . . . . . . . 12 . HB parsed_1ba4 1
182 1 2 . . . . . . . . . 13 . HN parsed_1ba4 1
183 1 1 . . . . . . . . . 12 . HG1* parsed_1ba4 1
183 1 2 . . . . . . . . . 13 . HN parsed_1ba4 1
184 1 1 . . . . . . . . . 12 . HG2* parsed_1ba4 1
184 1 2 . . . . . . . . . 13 . HN parsed_1ba4 1
185 1 1 . . . . . . . . . 21 . HB* parsed_1ba4 1
185 1 2 . . . . . . . . . 22 . HN parsed_1ba4 1
186 1 1 . . . . . . . . . 2 . HB* parsed_1ba4 1
186 1 2 . . . . . . . . . 3 . HN parsed_1ba4 1
187 1 1 . . . . . . . . . 5 . HB* parsed_1ba4 1
187 1 2 . . . . . . . . . 6 . HN parsed_1ba4 1
188 1 1 . . . . . . . . . 22 . HB* parsed_1ba4 1
188 1 2 . . . . . . . . . 23 . HN parsed_1ba4 1
189 1 1 . . . . . . . . . 32 . HB parsed_1ba4 1
189 1 2 . . . . . . . . . 33 . HN parsed_1ba4 1
190 1 1 . . . . . . . . . 32 . HG11 parsed_1ba4 1
190 1 2 . . . . . . . . . 33 . HN parsed_1ba4 1
191 1 1 . . . . . . . . . 31 . HB parsed_1ba4 1
191 1 2 . . . . . . . . . 32 . HN parsed_1ba4 1
192 1 1 . . . . . . . . . 34 . HB* parsed_1ba4 1
192 1 2 . . . . . . . . . 35 . HN parsed_1ba4 1
193 1 1 . . . . . . . . . 16 . HB* parsed_1ba4 1
193 1 2 . . . . . . . . . 17 . HN parsed_1ba4 1
194 1 1 . . . . . . . . . 17 . HB* parsed_1ba4 1
194 1 2 . . . . . . . . . 18 . HN parsed_1ba4 1
195 1 1 . . . . . . . . . 38 . HN parsed_1ba4 1
195 1 2 . . . . . . . . . 40 . HN parsed_1ba4 1
196 1 1 . . . . . . . . . 18 . HN parsed_1ba4 1
196 1 2 . . . . . . . . . 20 . HN parsed_1ba4 1
197 1 1 . . . . . . . . . 19 . HN parsed_1ba4 1
197 1 2 . . . . . . . . . 21 . HN parsed_1ba4 1
198 1 1 . . . . . . . . . 27 . HD2* parsed_1ba4 1
198 1 2 . . . . . . . . . 27 . HA parsed_1ba4 1
199 1 1 . . . . . . . . . 27 . HD2* parsed_1ba4 1
199 1 2 . . . . . . . . . 26 . HB* parsed_1ba4 1
200 1 1 . . . . . . . . . 14 . HE1 parsed_1ba4 1
200 1 2 . . . . . . . . . 13 . HB* parsed_1ba4 1
201 1 1 . . . . . . . . . 14 . HB1 parsed_1ba4 1
201 1 2 . . . . . . . . . 17 . HB* parsed_1ba4 1
202 1 1 . . . . . . . . . 14 . HB2 parsed_1ba4 1
202 1 2 . . . . . . . . . 17 . HB* parsed_1ba4 1
203 1 1 . . . . . . . . . 10 . HD* parsed_1ba4 1
203 1 2 . . . . . . . . . 12 . HG1* parsed_1ba4 1
204 1 1 . . . . . . . . . 10 . HE* parsed_1ba4 1
204 1 2 . . . . . . . . . 12 . HG1* parsed_1ba4 1
205 1 1 . . . . . . . . . 10 . HE* parsed_1ba4 1
205 1 2 . . . . . . . . . 12 . HG2* parsed_1ba4 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 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
2 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
3 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
4 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
5 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
6 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
7 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
8 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
9 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
10 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
11 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
12 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
13 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
14 1 . . . . . 0.0 0.0 4.8 parsed_1ba4 1
15 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
16 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
17 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
18 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
19 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
20 1 . . . . . 0.0 0.0 4.8 parsed_1ba4 1
21 1 . . . . . 0.0 0.0 7.0 parsed_1ba4 1
22 1 . . . . . 0.0 0.0 4.8 parsed_1ba4 1
23 1 . . . . . 0.0 0.0 6.2 parsed_1ba4 1
24 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
25 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
26 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
27 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
28 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
29 1 . . . . . 0.0 0.0 6.2 parsed_1ba4 1
30 1 . . . . . 0.0 0.0 4.8 parsed_1ba4 1
31 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
32 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
33 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
34 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
35 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
36 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
37 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
38 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
39 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
40 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
41 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
42 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
43 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
44 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
45 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
46 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
47 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
48 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
49 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
50 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
51 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
52 1 . . . . . 0.0 0.0 5.4 parsed_1ba4 1
53 1 . . . . . 0.0 0.0 5.4 parsed_1ba4 1
54 1 . . . . . 0.0 0.0 3.8 parsed_1ba4 1
55 1 . . . . . 0.0 0.0 3.8 parsed_1ba4 1
56 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
57 1 . . . . . 0.0 0.0 3.8 parsed_1ba4 1
58 1 . . . . . 0.0 0.0 3.8 parsed_1ba4 1
59 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
60 1 . . . . . 0.0 0.0 3.8 parsed_1ba4 1
61 1 . . . . . 0.0 0.0 5.4 parsed_1ba4 1
62 1 . . . . . 0.0 0.0 4.4 parsed_1ba4 1
63 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
64 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
65 1 . . . . . 0.0 0.0 3.8 parsed_1ba4 1
66 1 . . . . . 0.0 0.0 3.8 parsed_1ba4 1
67 1 . . . . . 0.0 0.0 6.2 parsed_1ba4 1
68 1 . . . . . 0.0 0.0 5.4 parsed_1ba4 1
69 1 . . . . . 0.0 0.0 3.8 parsed_1ba4 1
70 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
71 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
72 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
73 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
74 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
75 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
76 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
77 1 . . . . . 0.0 0.0 4.4 parsed_1ba4 1
78 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
79 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
80 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
81 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
82 1 . . . . . 0.0 0.0 5.0 parsed_1ba4 1
83 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
84 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
85 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
86 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
87 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
88 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
89 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
90 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
91 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
92 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
93 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
94 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
95 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
96 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
97 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
98 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
99 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
100 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
101 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
102 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
103 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
104 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
105 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
106 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
107 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
108 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
109 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
110 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
111 1 . . . . . 0.0 0.0 5.2 parsed_1ba4 1
112 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
113 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
114 1 . . . . . 0.0 0.0 5.4 parsed_1ba4 1
115 1 . . . . . 0.0 0.0 5.4 parsed_1ba4 1
116 1 . . . . . 0.0 0.0 6.2 parsed_1ba4 1
117 1 . . . . . 0.0 0.0 5.4 parsed_1ba4 1
118 1 . . . . . 0.0 0.0 5.4 parsed_1ba4 1
119 1 . . . . . 0.0 0.0 4.8 parsed_1ba4 1
120 1 . . . . . 0.0 0.0 7.0 parsed_1ba4 1
121 1 . . . . . 0.0 0.0 5.2 parsed_1ba4 1
122 1 . . . . . 0.0 0.0 3.8 parsed_1ba4 1
123 1 . . . . . 0.0 0.0 4.4 parsed_1ba4 1
124 1 . . . . . 0.0 0.0 5.2 parsed_1ba4 1
125 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
126 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
127 1 . . . . . 0.0 0.0 5.2 parsed_1ba4 1
128 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
129 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
130 1 . . . . . 0.0 0.0 5.2 parsed_1ba4 1
131 1 . . . . . 0.0 0.0 4.4 parsed_1ba4 1
132 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
133 1 . . . . . 0.0 0.0 3.6 parsed_1ba4 1
134 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
135 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
136 1 . . . . . 0.0 0.0 3.6 parsed_1ba4 1
137 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
138 1 . . . . . 0.0 0.0 4.4 parsed_1ba4 1
139 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
140 1 . . . . . 0.0 0.0 4.4 parsed_1ba4 1
141 1 . . . . . 0.0 0.0 4.4 parsed_1ba4 1
142 1 . . . . . 0.0 0.0 3.6 parsed_1ba4 1
143 1 . . . . . 0.0 0.0 5.3 parsed_1ba4 1
144 1 . . . . . 0.0 0.0 5.4 parsed_1ba4 1
145 1 . . . . . 0.0 0.0 7.0 parsed_1ba4 1
146 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
147 1 . . . . . 0.0 0.0 6.2 parsed_1ba4 1
148 1 . . . . . 0.0 0.0 6.2 parsed_1ba4 1
149 1 . . . . . 0.0 0.0 6.2 parsed_1ba4 1
150 1 . . . . . 0.0 0.0 7.2 parsed_1ba4 1
151 1 . . . . . 0.0 0.0 7.2 parsed_1ba4 1
152 1 . . . . . 0.0 0.0 7.2 parsed_1ba4 1
153 1 . . . . . 0.0 0.0 8.0 parsed_1ba4 1
154 1 . . . . . 0.0 0.0 6.2 parsed_1ba4 1
155 1 . . . . . 0.0 0.0 7.2 parsed_1ba4 1
156 1 . . . . . 0.0 0.0 6.4 parsed_1ba4 1
157 1 . . . . . 0.0 0.0 7.2 parsed_1ba4 1
158 1 . . . . . 0.0 0.0 7.2 parsed_1ba4 1
159 1 . . . . . 0.0 0.0 6.4 parsed_1ba4 1
160 1 . . . . . 0.0 0.0 6.4 parsed_1ba4 1
161 1 . . . . . 0.0 0.0 6.4 parsed_1ba4 1
162 1 . . . . . 0.0 0.0 5.8 parsed_1ba4 1
163 1 . . . . . 0.0 0.0 8.0 parsed_1ba4 1
164 1 . . . . . 0.0 0.0 6.4 parsed_1ba4 1
165 1 . . . . . 0.0 0.0 5.8 parsed_1ba4 1
166 1 . . . . . 0.0 0.0 5.8 parsed_1ba4 1
167 1 . . . . . 0.0 0.0 4.4 parsed_1ba4 1
168 1 . . . . . 0.0 0.0 3.8 parsed_1ba4 1
169 1 . . . . . 0.0 0.0 4.4 parsed_1ba4 1
170 1 . . . . . 0.0 0.0 5.2 parsed_1ba4 1
171 1 . . . . . 0.0 0.0 4.4 parsed_1ba4 1
172 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
173 1 . . . . . 0.0 0.0 5.0 parsed_1ba4 1
174 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
175 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
176 1 . . . . . 0.0 0.0 5.2 parsed_1ba4 1
177 1 . . . . . 0.0 0.0 5.2 parsed_1ba4 1
178 1 . . . . . 0.0 0.0 4.4 parsed_1ba4 1
179 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
180 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
181 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
182 1 . . . . . 0.0 0.0 3.4 parsed_1ba4 1
183 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
184 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
185 1 . . . . . 0.0 0.0 3.6 parsed_1ba4 1
186 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
187 1 . . . . . 0.0 0.0 5.2 parsed_1ba4 1
188 1 . . . . . 0.0 0.0 4.4 parsed_1ba4 1
189 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
190 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
191 1 . . . . . 0.0 0.0 2.8 parsed_1ba4 1
192 1 . . . . . 0.0 0.0 4.4 parsed_1ba4 1
193 1 . . . . . 0.0 0.0 5.2 parsed_1ba4 1
194 1 . . . . . 0.0 0.0 5.2 parsed_1ba4 1
195 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
196 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
197 1 . . . . . 0.0 0.0 4.2 parsed_1ba4 1
198 1 . . . . . 0.0 0.0 5.2 parsed_1ba4 1
199 1 . . . . . 0.0 0.0 7.2 parsed_1ba4 1
200 1 . . . . . 0.0 0.0 6.0 parsed_1ba4 1
201 1 . . . . . 0.0 0.0 6.0 parsed_1ba4 1
202 1 . . . . . 0.0 0.0 5.2 parsed_1ba4 1
203 1 . . . . . 0.0 0.0 7.2 parsed_1ba4 1
204 1 . . . . . 0.0 0.0 7.2 parsed_1ba4 1
205 1 . . . . . 0.0 0.0 8.0 parsed_1ba4 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
;
! 50 intrares, 89 sequential, 11 (i,i+2), 41 (i,i+3), 14 (i,i+4)
!
;
1 1 2 3 parsed_1ba4 1
2 s 4 74 4 97 parsed_1ba4 1
3 w 5 74 5 95 parsed_1ba4 1
4 s 6 74 6 110 parsed_1ba4 1
5 m 7 74 7 115 parsed_1ba4 1
6 "s partially overlapped" 8 74 8 121 parsed_1ba4 1
7 s 9 74 9 121 parsed_1ba4 1
8 s 10 74 10 121 parsed_1ba4 1
9 s 11 74 11 121 parsed_1ba4 1
10 m 12 74 12 97 parsed_1ba4 1
11 m 13 74 13 82 parsed_1ba4 1
12 m 14 74 14 86 parsed_1ba4 1
13 m 15 74 15 117 parsed_1ba4 1
14 s 16 74 16 82 parsed_1ba4 1
15 sa 17 74 17 82 parsed_1ba4 1
16 s 18 74 18 82 parsed_1ba4 1
17 m 19 74 19 97 parsed_1ba4 1
18 "w ha-hn(i,i+3)" 20 74 20 121 parsed_1ba4 1
19 "s partially overlapped" 21 74 21 121 parsed_1ba4 1
20 "m partially overlapped, adjusted up" 22 74 22 118 parsed_1ba4 1
21 sa 23 74 23 121 parsed_1ba4 1
22 vwa 24 74 24 121 parsed_1ba4 1
23 sa 25 74 25 121 parsed_1ba4 1
24
;
wa
assign (resid 19 and name HA )(resid 21 and name HN ) 0.0 0.0 4.2 ! w ha-hn(i,i+2) ? probably 26HA-25HN ha-hn(i,i+2) ?
;
26 74 27 179 parsed_1ba4 1
25 "m partially overlapped, contours OKish" 28 74 28 121 parsed_1ba4 1
26 "s partially overlapped, contours OKish" 29 74 29 121 parsed_1ba4 1
27 "s partially overlapped" 30 74 30 121 parsed_1ba4 1
28 w 31 74 31 121 parsed_1ba4 1
29 m 32 74 32 121 parsed_1ba4 1
30 "wa overlapped, contours a guess" 33 74 33 121 parsed_1ba4 1
31 sa 34 74 34 121 parsed_1ba4 1
32 m 35 74 35 121 parsed_1ba4 1
33 s 36 74 36 121 parsed_1ba4 1
34 "s adjusted to medium" 37 74 37 133 parsed_1ba4 1
35 m 38 74 38 121 parsed_1ba4 1
36 s 39 74 39 121 parsed_1ba4 1
37 m 40 74 40 121 parsed_1ba4 1
38 "m ha-hn(i,i+3)" 41 74 41 121 parsed_1ba4 1
39 s 42 74 42 121 parsed_1ba4 1
40 m 43 74 43 121 parsed_1ba4 1
41 m 44 74 44 121 parsed_1ba4 1
42 "w strangely weak cross-peak" 45 74 45 122 parsed_1ba4 1
43 "m ha-hn(i,i+3)" 46 74 46 121 parsed_1ba4 1
44 "w ha-hn(i,i+4) ?" 47 74 47 121 parsed_1ba4 1
45 s 48 74 48 121 parsed_1ba4 1
46 s 49 74 49 121 parsed_1ba4 1
47 m 50 74 50 121 parsed_1ba4 1
48 m 51 74 51 121 parsed_1ba4 1
49 s 52 74 52 121 parsed_1ba4 1
50 m 53 74 53 121 parsed_1ba4 1
51 "m ha-hn(i,i+3)" 54 74 54 121 parsed_1ba4 1
52 m 55 74 55 121 parsed_1ba4 1
53 "ma (i,i+3)" 56 74 56 121 parsed_1ba4 1
54 "ma (i,i+3)" 57 74 57 121 parsed_1ba4 1
55 "s glycine" 58 74 58 121 parsed_1ba4 1
56
;
s glycine
assign (resid 38 and name HA* )(resid 39 and name HN ) 0.0 0.0 3.8 ! s glycine
;
59 74 60 122 parsed_1ba4 1
57 s 61 74 61 121 parsed_1ba4 1
58
;
sg glycine (degenerate)
assign (resid 38 and name HAu )(resid 38 and name HN ) 0.0 0.0 2.8 ! s glycine
assign (resid 38 and name HAu )(resid 39 and name HN ) 0.0 0.0 2.8 ! s overlapped, contours a guess
;
62 74 64 122 parsed_1ba4 1
59 "s glycine" 65 74 65 121 parsed_1ba4 1
60 s 66 74 66 121 parsed_1ba4 1
61 "s glycine" 67 74 67 121 parsed_1ba4 1
62
;
mg assume no stereo
assign (resid 9 and name HAu )(resid 9 and name HN ) 0.0 0.0 2.8 ! s glycine
;
68 74 69 122 parsed_1ba4 1
63 "m overlapped and could have a bit of 9-12" 70 74 70 121 parsed_1ba4 1
64 s 71 74 71 121 parsed_1ba4 1
65 "m overlapped and a bit bodgy" 72 74 72 121 parsed_1ba4 1
66 "sg glycine (degenerate)" 73 74 73 121 parsed_1ba4 1
67 "sg glycine (degenerate)" 74 74 74 121 parsed_1ba4 1
68 "wa (i,i+2)" 75 74 75 121 parsed_1ba4 1
69
;
ma (i,i+2)
assign (resid 8 and name HBu )(resid 8 and name HN ) 0.0 0.0 4.4 ! mg assume no stereo
;
76 74 77 122 parsed_1ba4 1
70
;
s glycine
assign (resid 29 and name HAu )(resid 30 and name HN ) 0.0 0.0 3.4 ! m glycine
;
78 74 79 122 parsed_1ba4 1
71 m 80 74 80 121 parsed_1ba4 1
72 "m overlapped, contours a bit bodgy" 81 74 81 121 parsed_1ba4 1
73 "w ha-hn(i,i+3)" 82 74 82 121 parsed_1ba4 1
74 "s a bit overlapped" 83 74 83 121 parsed_1ba4 1
75 "m ha-hn(i,i+3)" 84 74 84 121 parsed_1ba4 1
76 m 85 74 85 121 parsed_1ba4 1
77
;
m ha-hn(i,i+3)
assign (resid 25 and name HAu )(resid 25 and name HN ) 0.0 0.0 2.8 ! s glycine
;
86 74 87 122 parsed_1ba4 1
78 "m overlapped, contours a guess" 88 74 88 121 parsed_1ba4 1
79 m 89 74 89 121 parsed_1ba4 1
80 m 90 74 90 121 parsed_1ba4 1
81 "w ha-hn(i,i+3)" 91 74 91 121 parsed_1ba4 1
82 "w ha-hn(i,i+3)" 92 74 92 121 parsed_1ba4 1
83 "vw ha-hn(i,i+4) could be 18-20?" 93 74 93 121 parsed_1ba4 1
84 "w this is unusually weak" 94 74 94 121 parsed_1ba4 1
85 m 95 74 95 121 parsed_1ba4 1
86 s 96 74 96 121 parsed_1ba4 1
87 m 97 74 97 121 parsed_1ba4 1
88 m 98 74 98 121 parsed_1ba4 1
89 "w diagonalises" 99 74 99 121 parsed_1ba4 1
90 "w diagonalises" 100 74 100 121 parsed_1ba4 1
91 s 101 74 101 121 parsed_1ba4 1
92 s 102 74 102 121 parsed_1ba4 1
93 "w hard to tell from 21-23, could be a bit" 103 74 103 121 parsed_1ba4 1
94 m 104 74 104 121 parsed_1ba4 1
95 "w hard to diagonalise, contours a guess" 105 74 105 121 parsed_1ba4 1
96 "s overlapped, contours OKish" 106 74 106 121 parsed_1ba4 1
97 "m partially overlapped" 107 74 107 121 parsed_1ba4 1
98 s 108 74 108 121 parsed_1ba4 1
99 "w seems OK, but does not diagonalise changed to weak" 109 74 109 136 parsed_1ba4 1
100 "m overlapped but OK" 110 74 110 121 parsed_1ba4 1
101 m 111 74 111 121 parsed_1ba4 1
102 "m diagonalises perfectly" 112 74 112 121 parsed_1ba4 1
103 m 113 74 113 121 parsed_1ba4 1
104 "s o/l with 36-37, both must be strong" 114 74 114 121 parsed_1ba4 1
105 "s o/l with above, both must be strong" 115 74 115 121 parsed_1ba4 1
106
;
s
assign (resid 5 and name HN )(resid 5 and name HE ) 0.0 0.0 4.2 ! w atom name OK?
;
116 74 117 122 parsed_1ba4 1
107 "s close to diagonal, but OKish" 118 74 118 121 parsed_1ba4 1
108 w 119 74 119 121 parsed_1ba4 1
109 m 120 74 120 121 parsed_1ba4 1
110 s 121 74 121 121 parsed_1ba4 1
111 s 122 74 122 121 parsed_1ba4 1
112
;
wg doesnt diagonalise well, but OK
assign (resid 27 and name HN )(resid 27 and name HD2d ) 0.0 0.0 5.2 ! wg
;
123 74 124 122 parsed_1ba4 1
113 "m diagonalises poorly" 125 74 125 121 parsed_1ba4 1
114 "m broad, maybe overlapped with 28-28NH2" 126 74 126 121 parsed_1ba4 1
115 "ma does not diagonalise well" 127 74 127 121 parsed_1ba4 1
116 ma 128 74 128 122 parsed_1ba4 1
117 wa 129 74 129 121 parsed_1ba4 1
118 ma 130 74 130 121 parsed_1ba4 1
119 ma 131 74 131 121 parsed_1ba4 1
120 sa 132 74 132 121 parsed_1ba4 1
121 vwa 133 74 133 121 parsed_1ba4 1
122 "wg ha-hb(i,i+3)" 134 74 134 121 parsed_1ba4 1
123 "sg ha-hb(i,i+3)" 135 74 135 121 parsed_1ba4 1
124 "mg ha-hb(i,i+3)" 136 74 136 121 parsed_1ba4 1
125 "wg sequential a-b, seems OK, diagonalises" 137 74 137 121 parsed_1ba4 1
126 "m ha-hb(i,i+3)" 138 74 138 121 parsed_1ba4 1
127 "m ha-hb(i,i+3)" 139 74 139 121 parsed_1ba4 1
128 "wg ha-hg(i,i+3) assume no stereo" 140 74 140 121 parsed_1ba4 1
129 "w ha-hb(i,i+3)" 141 74 141 121 parsed_1ba4 1
130 "w ha-hb(i,i+3)" 142 74 142 121 parsed_1ba4 1
131 "wg ha-hg(i,i+3) assume no stereo" 143 74 143 121 parsed_1ba4 1
132
;
m ha-hb(i,i+3)
assign (resid 19 and name HA )(resid 22 and name HBu ) 0.0 0.0 3.4 ! m ha-hb(i,i+3)
;
144 74 145 122 parsed_1ba4 1
133 "w a bit bodgy" 146 74 146 121 parsed_1ba4 1
134 "sm could be delta-Me, but vol of both is s" 147 74 147 121 parsed_1ba4 1
135 "mm overlapped, contours a guess, see above" 148 74 148 121 parsed_1ba4 1
136 "mm ha-hg(i,i+3)" 149 74 149 121 parsed_1ba4 1
137 "sm ha-hg(i,i+3)" 150 74 150 121 parsed_1ba4 1
138 "m ha-hb(i,i+3), contours a guess" 151 74 151 121 parsed_1ba4 1
139
;
m ha-hb(i,i+3)
assign (resid 32 and name HA )(resid 35 and name HBu ) 0.0 0.0 3.4 ! m ha-hb(i,i+3)
;
152 74 153 122 parsed_1ba4 1
140 "s ha-hb(i,i+3) a bit overlapped" 154 74 154 121 parsed_1ba4 1
141 "mg ha-hb(i,i+3), glycine" 155 74 155 121 parsed_1ba4 1
142 "mg ha-hb(i,i+3)" 156 74 156 121 parsed_1ba4 1
143 "sm ha-hb(i,i+3)" 157 74 157 121 parsed_1ba4 1
144 "sm ha-hg(i,i+3)" 158 74 158 121 parsed_1ba4 1
145
;
mg ha-hg(i,i+3)
assign (resid 20 and name HBd )(resid 21 and name HB* ) 0.0 0.0 5.0 ! wm b-b(i,i+1)
;
159 74 160 122 parsed_1ba4 1
146 "vwg a bit bodgy" 161 74 161 121 parsed_1ba4 1
147 "mm ha-hb(i,i+3)" 162 74 162 121 parsed_1ba4 1
148 "wa i,i+3" 163 74 163 121 parsed_1ba4 1
149 "wa i,i+3" 164 74 164 121 parsed_1ba4 1
150 wa 165 74 165 121 parsed_1ba4 1
151 "wl i-i+4" 166 74 166 121 parsed_1ba4 1
152 "wl i-i+4" 167 74 167 121 parsed_1ba4 1
153 wl 168 74 168 121 parsed_1ba4 1
154 "vwl i,i+4" 169 74 169 121 parsed_1ba4 1
155 wa 170 74 170 121 parsed_1ba4 1
156 "wl i,i+4" 171 74 171 121 parsed_1ba4 1
157 ml 172 74 172 121 parsed_1ba4 1
158 "wl i,i+2" 173 74 173 121 parsed_1ba4 1
159 wl 174 74 174 121 parsed_1ba4 1
160
;
ml
assign (resid 17 and name HDd )(resid 20 and name HD* ) 0.0 0.0 7.2 ! wl
;
175 74 176 122 parsed_1ba4 1
161 ml 177 74 177 121 parsed_1ba4 1
162 ml 178 74 178 121 parsed_1ba4 1
163 sl 179 74 179 121 parsed_1ba4 1
164 vwl 180 74 180 121 parsed_1ba4 1
165 ml 181 74 181 121 parsed_1ba4 1
166 vwm 182 74 182 121 parsed_1ba4 1
167
;
vwm
assign (resid 20 and name HN )(resid 18 and name HG1* ) 0.0 0.0 6.7 ! wm
assign (resid 1 and name HBd )(resid 2 and name HN ) 0.0 0.0 4.2 ! w hb-hn(i,i+1)
;
183 74 185 122 parsed_1ba4 1
168 "m hb-hn(i,i+1)" 186 74 186 121 parsed_1ba4 1
169 "sg hb-hn(i,i+1)" 187 74 187 121 parsed_1ba4 1
170 "mg hb-hn(i,i+1) partially overlapped but O" 188 74 188 121 parsed_1ba4 1
171 "wg hb-hn(i,i+1)" 189 74 189 121 parsed_1ba4 1
172
;
m hb-hn(i,i+1)
assign (resid 4 and name HBu )(resid 5 and name HN ) 0.0 0.0 4.2 ! w hb-hn(i,i+1)
;
190 74 191 122 parsed_1ba4 1
173 "w hb-hn(i,i+1)" 192 74 192 121 parsed_1ba4 1
174 "vw hb-hn(i,i+1)" 193 74 193 121 parsed_1ba4 1
175 "m hb-hn(i,i+1)" 194 74 194 121 parsed_1ba4 1
176 "w hb-hn(i,i+1)" 195 74 195 121 parsed_1ba4 1
177
;
wg hb-hn(i,i+1), assume no stereo
assign (resid 22 and name HGu )(resid 23 and name HN ) 0.0 0.0 6.0 ! vwg hb-hn(i,i+1), assume no stereo, see abo
;
196 74 197 122 parsed_1ba4 1
178 "wg hg-hn(i,i+1), assume no stereo, no part" 198 74 198 121 parsed_1ba4 1
179
;
m hb-hn(i,i+1)
assign (resid 28 and name HBu )(resid 29 and name HN ) 0.0 0.0 3.4 ! m hb-hn(i,i+1)
;
199 74 200 122 parsed_1ba4 1
180 "s hb-hn(i,i+1)" 201 74 201 121 parsed_1ba4 1
181 "mm hg-hn(i,i+1) valine methyl" 202 75 202 122 parsed_1ba4 1
182 "mm hg-hb(i,i+1) valine methyl" 203 75 203 122 parsed_1ba4 1
183 "m hb-hn(i,i+1)" 204 74 204 121 parsed_1ba4 1
184 "mm hg-hn(i,i+1) valine methyl" 205 75 205 122 parsed_1ba4 1
185 "mm hg-hn(i,i+1) valine methyl" 206 75 206 122 parsed_1ba4 1
186 "sm hb-hn(i,i+1)" 207 74 207 121 parsed_1ba4 1
187 "mm hb-hn(i,i+1)" 208 74 208 121 parsed_1ba4 1
188
;
wg hb-hn(i,i+1) assume no stereo
assign (resid 5 and name HBu )(resid 6 and name HN ) 0.0 0.0 6.0 ! vwg hb-hn(i,i+1) assume no stereo, see abov
;
209 74 210 122 parsed_1ba4 1
189 "mg hb-hn(i,i+1), other of pair overlapped," 211 74 211 121 parsed_1ba4 1
190 "s hb-hn(i,i+1)" 212 74 212 121 parsed_1ba4 1
191 "w hg-hn(i,i+1), assume HG11" 213 74 213 121 parsed_1ba4 1
192 "s hb-hn(i,i+1)" 214 74 214 121 parsed_1ba4 1
193 "mg hb-hn(i,i+1), assume no stereo, partner" 215 74 215 121 parsed_1ba4 1
194 "wg hb-hn(i,i+1), assume no stereo" 216 74 216 121 parsed_1ba4 1
195 "wg hb-hn(i,i+1), assume no stereo" 217 74 217 121 parsed_1ba4 1
196 "w hn-hn(i,i+2)" 218 74 218 121 parsed_1ba4 1
197 "w hn-hn(i,i+2)" 219 74 219 121 parsed_1ba4 1
198 "w hn-hn(i,i+1)" 220 74 220 121 parsed_1ba4 1
199 "wg assume no stereo" 221 74 221 121 parsed_1ba4 1
200 "wl assume no stereo on either end" 222 74 222 121 parsed_1ba4 1
201
;
vwg seems OK
assign (resid 11 and name HA )(resid 12 and name HB ) 0.0 0.0 5.0 ! vw added (2 contours)
;
223 74 224 102 parsed_1ba4 1
202 "vw i,i+3 Assume no stereo for 17B" 225 74 225 112 parsed_1ba4 1
203 "vw i,i+3 Assume no stereo for 17B" 226 74 226 112 parsed_1ba4 1
204 "wl to one methyl only." 227 74 227 121 parsed_1ba4 1
205 wl 228 74 228 121 parsed_1ba4 1
206 vwl 229 74 229 80 parsed_1ba4 1
stop_
save_
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