NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
518309 |
2lag   |
16677 | cing | 2-parsed | STAR | entry | full | 105 |
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_MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_2lag
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
*HEADER IMMUNE SYSTEM 13-MAR-11 2LAG
*TITLE STRUCTURE OF THE 44 KDA COMPLEX OF INTERFERON-ALPHA2 WITH THE
*TITLE 2 EXTRACELLULAR PART OF IFNAR2 OBTAINED BY 2D-DOUBLE DIFFERENCE NOESY
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: INTERFERON ALPHA/BETA RECEPTOR 2;
*COMPND 3 CHAIN: B;
*COMPND 4 SYNONYM: IFN-R-2, IFN-ALPHA BINDING PROTEIN, IFN-ALPHA/BETA RECEPTOR
*COMPND 5 2, INTERFERON ALPHA BINDING PROTEIN, TYPE I INTERFERON RECEPTOR 2;
*COMPND 6 ENGINEERED: YES;
*COMPND 7 MOL_ID: 2;
*COMPND 8 MOLECULE: INTERFERON ALPHA-2;
*COMPND 9 CHAIN: A;
*COMPND 10 FRAGMENT: EXTRACELLULAR DOMAIN RESIDUES 28-237;
*COMPND 11 SYNONYM: IFN-ALPHA-2, INTERFERON ALPHA-A, LEIF A;
*COMPND 12 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
*SOURCE 3 ORGANISM_COMMON: HUMAN;
*SOURCE 4 ORGANISM_TAXID: 9606;
*SOURCE 5 GENE: IFNAR2, IFNABR, IFNARB;
*SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
*SOURCE 8 EXPRESSION_SYSTEM_VECTOR: PET27B;
*SOURCE 9 MOL_ID: 2;
*SOURCE 10 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
*SOURCE 11 ORGANISM_COMMON: HUMAN;
*SOURCE 12 ORGANISM_TAXID: 9606;
*SOURCE 13 GENE: IFNA2;
*SOURCE 14 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 15 EXPRESSION_SYSTEM_TAXID: 562;
*SOURCE 16 EXPRESSION_SYSTEM_VECTOR: PET27B
*KEYWDS INTERFERON, RECEPTOR, IMMUNE SYSTEM
*EXPDTA SOLUTION NMR
*NUMMDL 10
*AUTHOR I.NUDELMAN, S.R.AKABAYOV, T.SCHERF, J.ANGLISTER
*REVDAT 1 17-AUG-11 2LAG 0
;
save_
save_CNS/XPLOR_distance_constraints_2
_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 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_2lag 1
2 1 . . . parsed_2lag 1
3 1 . . . parsed_2lag 1
4 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 48 . HB* parsed_2lag 1
1 1 2 . . . . . . . . B 35 . HN parsed_2lag 1
2 1 1 . . . . . . . . A 48 . HG* parsed_2lag 1
2 1 2 . . . . . . . . B 35 . HN parsed_2lag 1
3 1 1 . . . . . . . . A 48 . HD* parsed_2lag 1
3 1 2 . . . . . . . . B 35 . HN parsed_2lag 1
4 1 1 . . . . . . . . A 48 . HE* parsed_2lag 1
4 1 2 . . . . . . . . B 35 . HN 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 . . . . . 3.0 1.8 5.0 parsed_2lag 1
2 1 . . . . . 3.0 1.8 5.0 parsed_2lag 1
3 1 . . . . . 3.0 1.8 5.0 parsed_2lag 1
4 1 . . . . . 3.0 1.8 5.0 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
;
this trial contains all constraints from the aromatic region of the dd_noesy (NOE distances from unassigned3.tbl)
restraint 11 (peak 2) was widened to 6A and 81 (peak 73) was widened to 5A
restraint 73 (peak 33) was widened to 6A
NOE constraints from Sabine were widened to 4.5A max
Distances from DMC constraints were corrected for min distance of 1.8A and the last one for max dist 4.5A
!!!!!copied from file noe_dmc_17072006.tbl
!!!!!!!!!!!!NOE constraints from Sabine
;
1 1 7 41 parsed_2lag 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2lag
_Distance_constraint_list.ID 2
_Distance_constraint_list.Constraint_type "general distance"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 3
_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 2
2 1 . . . parsed_2lag 2
3 1 . . . parsed_2lag 2
4 1 . . . parsed_2lag 2
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 48 . NZ parsed_2lag 2
1 1 2 . . . . . . . . B 35 . OD* parsed_2lag 2
2 1 1 . . . . . . . . A 77 . OE* parsed_2lag 2
2 1 2 . . . . . . . . B 149 . NH* parsed_2lag 2
3 1 1 . . . . . . . . A 76 . ND1 parsed_2lag 2
3 1 1 . . . . . . . . A 76 . NE2 parsed_2lag 2
3 1 2 . . . . . . . . B 152 . OG parsed_2lag 2
4 1 1 . . . . . . . . A 46 . HE* parsed_2lag 2
4 1 1 . . . . . . . . A 46 . HG* parsed_2lag 2
4 1 2 . . . . . . . . B 144 . HD* parsed_2lag 2
4 1 2 . . . . . . . . B 144 . HG* parsed_2lag 2
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 . . . . . 6.0 1.8 7.0 parsed_2lag 2
2 1 . . . . . 6.0 1.8 7.0 parsed_2lag 2
3 1 . . . . . 6.0 1.8 7.0 parsed_2lag 2
4 1 . . . . . 3.0 1.8 5.0 parsed_2lag 2
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 "!!!!!!!!!!! Distances from DMC constraints" 1 1 1 44 parsed_2lag 2
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 3
_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 3
2 1 . . . parsed_2lag 3
3 1 . . . parsed_2lag 3
4 1 . . . parsed_2lag 3
5 1 . . . parsed_2lag 3
6 1 . . . parsed_2lag 3
7 1 . . . parsed_2lag 3
8 1 . . . parsed_2lag 3
9 1 . . . parsed_2lag 3
10 1 . . . parsed_2lag 3
11 1 . . . parsed_2lag 3
12 1 . . . parsed_2lag 3
13 1 . . . parsed_2lag 3
14 1 . . . parsed_2lag 3
15 1 . . . parsed_2lag 3
16 1 . . . parsed_2lag 3
17 1 . . . parsed_2lag 3
18 1 . . . parsed_2lag 3
19 1 . . . parsed_2lag 3
20 1 . . . parsed_2lag 3
21 1 . . . parsed_2lag 3
22 1 . . . parsed_2lag 3
23 1 . . . parsed_2lag 3
24 1 . . . parsed_2lag 3
25 1 . . . parsed_2lag 3
26 1 . . . parsed_2lag 3
27 1 . . . parsed_2lag 3
28 1 . . . parsed_2lag 3
29 1 . . . parsed_2lag 3
30 1 . . . parsed_2lag 3
31 1 . . . parsed_2lag 3
32 1 . . . parsed_2lag 3
33 1 . . . parsed_2lag 3
34 1 . . . parsed_2lag 3
35 1 . . . parsed_2lag 3
36 1 . . . parsed_2lag 3
37 1 . . . parsed_2lag 3
38 1 . . . parsed_2lag 3
39 1 . . . parsed_2lag 3
40 1 . . . parsed_2lag 3
41 1 . . . parsed_2lag 3
42 1 . . . parsed_2lag 3
43 1 . . . parsed_2lag 3
44 1 . . . parsed_2lag 3
45 1 . . . parsed_2lag 3
46 1 . . . parsed_2lag 3
47 1 . . . parsed_2lag 3
48 1 . . . parsed_2lag 3
49 1 . . . parsed_2lag 3
50 1 . . . parsed_2lag 3
51 1 . . . parsed_2lag 3
52 1 . . . parsed_2lag 3
53 1 . . . parsed_2lag 3
54 1 . . . parsed_2lag 3
55 1 . . . parsed_2lag 3
56 1 . . . parsed_2lag 3
57 1 . . . parsed_2lag 3
58 1 . . . parsed_2lag 3
59 1 . . . parsed_2lag 3
60 1 . . . parsed_2lag 3
61 1 . . . parsed_2lag 3
62 1 . . . parsed_2lag 3
63 1 . . . parsed_2lag 3
64 1 . . . parsed_2lag 3
65 1 . . . parsed_2lag 3
66 1 . . . parsed_2lag 3
67 1 . . . parsed_2lag 3
68 1 . . . parsed_2lag 3
69 1 . . . parsed_2lag 3
70 1 . . . parsed_2lag 3
71 1 . . . parsed_2lag 3
72 1 . . . parsed_2lag 3
73 1 . . . parsed_2lag 3
74 1 . . . parsed_2lag 3
75 1 . . . parsed_2lag 3
76 1 . . . parsed_2lag 3
77 1 . . . parsed_2lag 3
78 1 . . . parsed_2lag 3
79 1 . . . parsed_2lag 3
80 1 . . . parsed_2lag 3
81 1 . . . parsed_2lag 3
82 1 . . . parsed_2lag 3
83 1 . . . parsed_2lag 3
84 1 . . . parsed_2lag 3
85 1 . . . parsed_2lag 3
86 1 . . . parsed_2lag 3
87 1 . . . parsed_2lag 3
88 1 . . . parsed_2lag 3
89 1 . . . parsed_2lag 3
90 1 . . . parsed_2lag 3
91 1 . . . parsed_2lag 3
92 1 . . . parsed_2lag 3
93 1 . . . parsed_2lag 3
94 1 . . . parsed_2lag 3
95 1 . . . parsed_2lag 3
96 1 . . . parsed_2lag 3
97 1 . . . parsed_2lag 3
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 3
1 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 3
1 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 3
1 1 2 . . . . . . . . B 15 . HD2* parsed_2lag 3
2 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 3
2 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 3
2 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 3
2 1 2 . . . . . . . . B 15 . HD1* parsed_2lag 3
3 1 1 . . . . . . . . A 100 . HD1 parsed_2lag 3
3 1 2 . . . . . . . . B 15 . HD1* parsed_2lag 3
4 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 3
4 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 3
4 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 3
4 1 2 . . . . . . . . B 15 . HD1* parsed_2lag 3
5 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 3
5 1 2 . . . . . . . . B 15 . HD1* parsed_2lag 3
6 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 3
6 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 3
6 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 3
6 1 2 . . . . . . . . B 15 . HD2* parsed_2lag 3
7 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 3
7 1 2 . . . . . . . . B 15 . HD2* parsed_2lag 3
8 1 1 . . . . . . . . A 76 . HD2 parsed_2lag 3
8 1 2 . . . . . . . . B 153 . HD1* parsed_2lag 3
9 1 1 . . . . . . . . A 76 . HD2 parsed_2lag 3
9 1 2 . . . . . . . . B 153 . HD2* parsed_2lag 3
10 1 1 . . . . . . . . A 76 . HE1 parsed_2lag 3
10 1 2 . . . . . . . . B 153 . HD2* parsed_2lag 3
11 1 1 . . . . . . . . A 76 . HE1 parsed_2lag 3
11 1 2 . . . . . . . . B 153 . HD1* parsed_2lag 3
12 1 1 . . . . . . . . A 76 . HE1 parsed_2lag 3
12 1 2 . . . . . . . . B 15 . HD1* parsed_2lag 3
13 1 1 . . . . . . . . B 27 . HD* parsed_2lag 3
13 1 2 . . . . . . . . A 82 . HG1* parsed_2lag 3
14 1 1 . . . . . . . . B 27 . HD* parsed_2lag 3
14 1 2 . . . . . . . . A 80 . HG1* parsed_2lag 3
15 1 1 . . . . . . . . B 27 . HD* parsed_2lag 3
15 1 2 . . . . . . . . A 52 . HD1* parsed_2lag 3
16 1 1 . . . . . . . . B 27 . HD* parsed_2lag 3
16 1 2 . . . . . . . . A 80 . HG2* parsed_2lag 3
17 1 1 . . . . . . . . B 27 . HD* parsed_2lag 3
17 1 2 . . . . . . . . A 52 . HD2* parsed_2lag 3
18 1 1 . . . . . . . . B 27 . HD* parsed_2lag 3
18 1 2 . . . . . . . . A 44 . HG2* parsed_2lag 3
19 1 1 . . . . . . . . B 27 . HE* parsed_2lag 3
19 1 2 . . . . . . . . A 82 . HG1* parsed_2lag 3
20 1 1 . . . . . . . . B 27 . HZ parsed_2lag 3
20 1 2 . . . . . . . . A 82 . HG1* parsed_2lag 3
21 1 1 . . . . . . . . B 27 . HE* parsed_2lag 3
21 1 2 . . . . . . . . A 80 . HG1* parsed_2lag 3
22 1 1 . . . . . . . . B 27 . HE* parsed_2lag 3
22 1 2 . . . . . . . . A 52 . HD1* parsed_2lag 3
23 1 1 . . . . . . . . B 27 . HZ parsed_2lag 3
23 1 2 . . . . . . . . A 80 . HG1* parsed_2lag 3
24 1 1 . . . . . . . . B 27 . HZ parsed_2lag 3
24 1 2 . . . . . . . . A 52 . HD1* parsed_2lag 3
25 1 1 . . . . . . . . B 27 . HE* parsed_2lag 3
25 1 2 . . . . . . . . A 82 . HG2* parsed_2lag 3
26 1 1 . . . . . . . . B 27 . HZ parsed_2lag 3
26 1 2 . . . . . . . . A 82 . HG2* parsed_2lag 3
27 1 1 . . . . . . . . B 27 . HE* parsed_2lag 3
27 1 2 . . . . . . . . A 80 . HG2* parsed_2lag 3
28 1 1 . . . . . . . . B 27 . HE* parsed_2lag 3
28 1 2 . . . . . . . . A 52 . HD2* parsed_2lag 3
29 1 1 . . . . . . . . B 27 . HZ parsed_2lag 3
29 1 2 . . . . . . . . A 80 . HG2* parsed_2lag 3
30 1 1 . . . . . . . . B 27 . HZ parsed_2lag 3
30 1 2 . . . . . . . . A 52 . HD2* parsed_2lag 3
31 1 1 . . . . . . . . B 27 . HZ parsed_2lag 3
31 1 2 . . . . . . . . A 44 . HG2* parsed_2lag 3
32 1 1 . . . . . . . . B 27 . HE* parsed_2lag 3
32 1 2 . . . . . . . . A 44 . HG2* parsed_2lag 3
33 1 1 . . . . . . . . A 76 . HE1 parsed_2lag 3
33 1 2 . . . . . . . . B 11 . HB* parsed_2lag 3
34 1 1 . . . . . . . . A 76 . HE1 parsed_2lag 3
34 1 2 . . . . . . . . B 11 . HB* parsed_2lag 3
35 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 3
35 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 3
35 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 3
35 1 2 . . . . . . . . B 15 . HB* parsed_2lag 3
36 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 3
36 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 3
36 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 3
36 1 2 . . . . . . . . B 152 . HB* parsed_2lag 3
37 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 3
37 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 3
37 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 3
37 1 2 . . . . . . . . B 15 . HA parsed_2lag 3
38 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 3
38 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 3
38 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 3
38 1 2 . . . . . . . . B 152 . HA parsed_2lag 3
39 1 1 . . . . . . . . B 27 . HZ parsed_2lag 3
39 1 2 . . . . . . . . A 82 . HB parsed_2lag 3
40 1 1 . . . . . . . . B 27 . HE* parsed_2lag 3
40 1 2 . . . . . . . . A 82 . HB parsed_2lag 3
41 1 1 . . . . . . . . B 27 . HE* parsed_2lag 3
41 1 2 . . . . . . . . A 52 . HB* parsed_2lag 3
42 1 1 . . . . . . . . B 27 . HZ parsed_2lag 3
42 1 2 . . . . . . . . A 80 . HB parsed_2lag 3
43 1 1 . . . . . . . . B 27 . HE* parsed_2lag 3
43 1 2 . . . . . . . . A 80 . HB parsed_2lag 3
44 1 1 . . . . . . . . B 27 . HE* parsed_2lag 3
44 1 2 . . . . . . . . A 96 . HB* parsed_2lag 3
45 1 1 . . . . . . . . B 27 . HE* parsed_2lag 3
45 1 2 . . . . . . . . A 96 . HB* parsed_2lag 3
46 1 1 . . . . . . . . B 27 . HZ parsed_2lag 3
46 1 2 . . . . . . . . A 96 . HB* parsed_2lag 3
47 1 1 . . . . . . . . B 27 . HE* parsed_2lag 3
47 1 2 . . . . . . . . A 96 . HA parsed_2lag 3
48 1 1 . . . . . . . . A 76 . HD2 parsed_2lag 3
48 1 2 . . . . . . . . B 153 . HB1 parsed_2lag 3
48 1 2 . . . . . . . . B 153 . HB2 parsed_2lag 3
48 1 2 . . . . . . . . B 153 . HG parsed_2lag 3
49 1 1 . . . . . . . . B 27 . HD* parsed_2lag 3
49 1 2 . . . . . . . . A 82 . HB parsed_2lag 3
50 1 1 . . . . . . . . A 76 . HD2 parsed_2lag 3
50 1 2 . . . . . . . . B 159 . HB* parsed_2lag 3
51 1 1 . . . . . . . . B 27 . HD* parsed_2lag 3
51 1 2 . . . . . . . . A 96 . HB* parsed_2lag 3
52 1 1 . . . . . . . . B 27 . HD* parsed_2lag 3
52 1 2 . . . . . . . . A 96 . HB* parsed_2lag 3
53 1 1 . . . . . . . . B 27 . HD* parsed_2lag 3
53 1 2 . . . . . . . . A 97 . HA parsed_2lag 3
54 1 1 . . . . . . . . B 27 . HD* parsed_2lag 3
54 1 2 . . . . . . . . A 96 . HA parsed_2lag 3
55 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 3
55 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 3
55 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 3
55 1 2 . . . . . . . . B 15 . HB* parsed_2lag 3
56 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 3
56 1 2 . . . . . . . . B 15 . HB* parsed_2lag 3
57 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 3
57 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 3
57 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 3
57 1 2 . . . . . . . . B 15 . HB* parsed_2lag 3
58 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 3
58 1 2 . . . . . . . . B 15 . HB* parsed_2lag 3
59 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 3
59 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 3
59 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 3
59 1 2 . . . . . . . . B 148 . HB* parsed_2lag 3
59 1 2 . . . . . . . . B 148 . HE* parsed_2lag 3
60 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 3
60 1 2 . . . . . . . . B 148 . HB* parsed_2lag 3
60 1 2 . . . . . . . . B 148 . HE* parsed_2lag 3
61 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 3
61 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 3
61 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 3
61 1 2 . . . . . . . . B 148 . HB* parsed_2lag 3
61 1 2 . . . . . . . . B 148 . HE* parsed_2lag 3
62 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 3
62 1 2 . . . . . . . . B 148 . HB* parsed_2lag 3
62 1 2 . . . . . . . . B 148 . HE* parsed_2lag 3
63 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 3
63 1 2 . . . . . . . . B 152 . HB* parsed_2lag 3
64 1 1 . . . . . . . . A 100 . HH2 parsed_2lag 3
64 1 1 . . . . . . . . A 100 . HZ2 parsed_2lag 3
64 1 1 . . . . . . . . A 100 . HZ3 parsed_2lag 3
64 1 2 . . . . . . . . B 15 . HA parsed_2lag 3
65 1 1 . . . . . . . . A 100 . HE3 parsed_2lag 3
65 1 2 . . . . . . . . B 15 . HA parsed_2lag 3
66 1 1 . . . . . . . . B 27 . HB* parsed_2lag 3
66 1 2 . . . . . . . . A 96 . HA parsed_2lag 3
67 1 1 . . . . . . . . B 27 . HB* parsed_2lag 3
67 1 2 . . . . . . . . A 96 . HA parsed_2lag 3
68 1 1 . . . . . . . . B 153 . HD2* parsed_2lag 3
68 1 2 . . . . . . . . A 76 . HB* parsed_2lag 3
69 1 1 . . . . . . . . B 153 . HD2* parsed_2lag 3
69 1 2 . . . . . . . . A 76 . HB* parsed_2lag 3
70 1 1 . . . . . . . . B 153 . HD2* parsed_2lag 3
70 1 2 . . . . . . . . A 74 . HB* parsed_2lag 3
71 1 1 . . . . . . . . B 30 . HD* parsed_2lag 3
71 1 2 . . . . . . . . A 52 . HD2* parsed_2lag 3
72 1 1 . . . . . . . . B 30 . HD* parsed_2lag 3
72 1 2 . . . . . . . . A 44 . HG2* parsed_2lag 3
73 1 1 . . . . . . . . B 26 . HD* parsed_2lag 3
73 1 2 . . . . . . . . A 48 . HG* parsed_2lag 3
74 1 1 . . . . . . . . B 26 . HD* parsed_2lag 3
74 1 2 . . . . . . . . A 46 . HB* parsed_2lag 3
74 1 2 . . . . . . . . A 46 . HE* parsed_2lag 3
74 1 2 . . . . . . . . A 49 . HB* parsed_2lag 3
74 1 2 . . . . . . . . A 49 . HG* parsed_2lag 3
75 1 1 . . . . . . . . B 26 . HD* parsed_2lag 3
75 1 2 . . . . . . . . A 46 . HB* parsed_2lag 3
75 1 2 . . . . . . . . A 46 . HE* parsed_2lag 3
75 1 2 . . . . . . . . A 49 . HB* parsed_2lag 3
75 1 2 . . . . . . . . A 49 . HG* parsed_2lag 3
76 1 1 . . . . . . . . B 26 . HD* parsed_2lag 3
76 1 2 . . . . . . . . A 46 . HB* parsed_2lag 3
76 1 2 . . . . . . . . A 46 . HE* parsed_2lag 3
76 1 2 . . . . . . . . A 49 . HB* parsed_2lag 3
76 1 2 . . . . . . . . A 49 . HG* parsed_2lag 3
77 1 1 . . . . . . . . B 26 . HD* parsed_2lag 3
77 1 2 . . . . . . . . A 46 . HG* parsed_2lag 3
78 1 1 . . . . . . . . B 26 . HD* parsed_2lag 3
78 1 2 . . . . . . . . A 46 . HG* parsed_2lag 3
79 1 1 . . . . . . . . B 26 . HD* parsed_2lag 3
79 1 2 . . . . . . . . A 46 . HG* parsed_2lag 3
80 1 1 . . . . . . . . B 26 . HD* parsed_2lag 3
80 1 2 . . . . . . . . A 46 . HG* parsed_2lag 3
81 1 1 . . . . . . . . B 26 . HD* parsed_2lag 3
81 1 2 . . . . . . . . A 49 . HD* parsed_2lag 3
82 1 1 . . . . . . . . B 26 . HD* parsed_2lag 3
82 1 2 . . . . . . . . A 46 . HA parsed_2lag 3
82 1 2 . . . . . . . . A 49 . HD* parsed_2lag 3
83 1 1 . . . . . . . . B 26 . HD* parsed_2lag 3
83 1 2 . . . . . . . . A 46 . HA parsed_2lag 3
83 1 2 . . . . . . . . A 49 . HD* parsed_2lag 3
84 1 1 . . . . . . . . A 80 . HG2* parsed_2lag 3
84 1 2 . . . . . . . . B 27 . HB* parsed_2lag 3
85 1 1 . . . . . . . . A 80 . HG2* parsed_2lag 3
85 1 2 . . . . . . . . B 27 . HB* parsed_2lag 3
86 1 1 . . . . . . . . A 80 . HG2* parsed_2lag 3
86 1 2 . . . . . . . . B 27 . HA parsed_2lag 3
87 1 1 . . . . . . . . A 80 . HG2* parsed_2lag 3
87 1 2 . . . . . . . . B 25 . HB* parsed_2lag 3
88 1 1 . . . . . . . . A 80 . HG2* parsed_2lag 3
88 1 2 . . . . . . . . B 25 . HB* parsed_2lag 3
89 1 1 . . . . . . . . A 46 . HB* parsed_2lag 3
89 1 1 . . . . . . . . A 46 . HE* parsed_2lag 3
89 1 1 . . . . . . . . A 49 . HB* parsed_2lag 3
89 1 1 . . . . . . . . A 49 . HG* parsed_2lag 3
89 1 2 . . . . . . . . B 30 . HD* parsed_2lag 3
89 1 2 . . . . . . . . B 142 . HG* parsed_2lag 3
90 1 1 . . . . . . . . A 46 . HB* parsed_2lag 3
90 1 1 . . . . . . . . A 46 . HE* parsed_2lag 3
90 1 1 . . . . . . . . A 49 . HB* parsed_2lag 3
90 1 1 . . . . . . . . A 49 . HG* parsed_2lag 3
90 1 2 . . . . . . . . B 142 . HG* parsed_2lag 3
91 1 1 . . . . . . . . A 46 . HB* parsed_2lag 3
91 1 1 . . . . . . . . A 46 . HE* parsed_2lag 3
91 1 1 . . . . . . . . A 49 . HB* parsed_2lag 3
91 1 1 . . . . . . . . A 49 . HG* parsed_2lag 3
91 1 2 . . . . . . . . B 145 . HB* parsed_2lag 3
92 1 1 . . . . . . . . A 46 . HB* parsed_2lag 3
92 1 1 . . . . . . . . A 46 . HE* parsed_2lag 3
92 1 1 . . . . . . . . A 49 . HB* parsed_2lag 3
92 1 1 . . . . . . . . A 49 . HG* parsed_2lag 3
92 1 2 . . . . . . . . B 22 . HD* parsed_2lag 3
92 1 2 . . . . . . . . B 33 . HD* parsed_2lag 3
93 1 1 . . . . . . . . A 46 . HB* parsed_2lag 3
93 1 1 . . . . . . . . A 46 . HE* parsed_2lag 3
93 1 1 . . . . . . . . A 49 . HB* parsed_2lag 3
93 1 1 . . . . . . . . A 49 . HG* parsed_2lag 3
93 1 2 . . . . . . . . B 27 . HA parsed_2lag 3
93 1 2 . . . . . . . . B 30 . HA parsed_2lag 3
93 1 2 . . . . . . . . B 145 . HA parsed_2lag 3
94 1 1 . . . . . . . . A 76 . HB* parsed_2lag 3
94 1 2 . . . . . . . . B 149 . HA parsed_2lag 3
94 1 2 . . . . . . . . B 153 . HA parsed_2lag 3
95 1 1 . . . . . . . . A 50 . HA parsed_2lag 3
95 1 1 . . . . . . . . A 159 . HG* parsed_2lag 3
95 1 2 . . . . . . . . B 6 . HA parsed_2lag 3
95 1 2 . . . . . . . . B 30 . HB* parsed_2lag 3
95 1 2 . . . . . . . . B 30 . HG parsed_2lag 3
96 1 1 . . . . . . . . A 49 . HA parsed_2lag 3
96 1 2 . . . . . . . . B 33 . HB* parsed_2lag 3
96 1 2 . . . . . . . . B 33 . HG* parsed_2lag 3
97 1 1 . . . . . . . . A 46 . HA parsed_2lag 3
97 1 1 . . . . . . . . A 134 . HA parsed_2lag 3
97 1 2 . . . . . . . . B 26 . HB* parsed_2lag 3
97 1 2 . . . . . . . . B 26 . HG parsed_2lag 3
97 1 2 . . . . . . . . B 161 . HB* parsed_2lag 3
97 1 2 . . . . . . . . B 161 . HG parsed_2lag 3
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 3
2 1 . . . . . 3.621 1.800 4.711 parsed_2lag 3
3 1 . . . . . 3.706 1.800 6.006 parsed_2lag 3
4 1 . . . . . 3.468 1.800 5.198 parsed_2lag 3
5 1 . . . . . 3.468 1.800 5.198 parsed_2lag 3
6 1 . . . . . 3.887 1.800 5.827 parsed_2lag 3
7 1 . . . . . 3.887 1.800 5.827 parsed_2lag 3
8 1 . . . . . 3.551 1.800 4.611 parsed_2lag 3
9 1 . . . . . 2.922 1.800 3.802 parsed_2lag 3
10 1 . . . . . 3.925 1.800 5.105 parsed_2lag 3
11 1 . . . . . 4.840 1.800 6.290 parsed_2lag 3
12 1 . . . . . 4.623 1.800 6.013 parsed_2lag 3
13 1 . . . . . 2.940 1.800 3.820 parsed_2lag 3
14 1 . . . . . 3.407 1.800 5.107 parsed_2lag 3
15 1 . . . . . 3.407 1.800 5.107 parsed_2lag 3
16 1 . . . . . 2.792 1.800 4.192 parsed_2lag 3
17 1 . . . . . 2.792 1.800 4.192 parsed_2lag 3
18 1 . . . . . 3.460 1.800 4.500 parsed_2lag 3
19 1 . . . . . 2.768 1.800 4.148 parsed_2lag 3
20 1 . . . . . 2.768 1.800 4.148 parsed_2lag 3
21 1 . . . . . 3.105 1.800 4.655 parsed_2lag 3
22 1 . . . . . 3.105 1.800 4.655 parsed_2lag 3
23 1 . . . . . 3.105 1.800 4.655 parsed_2lag 3
24 1 . . . . . 3.105 1.800 4.655 parsed_2lag 3
25 1 . . . . . 3.614 1.800 5.424 parsed_2lag 3
26 1 . . . . . 3.614 1.800 5.424 parsed_2lag 3
27 1 . . . . . 2.737 1.800 4.107 parsed_2lag 3
28 1 . . . . . 2.737 1.800 4.107 parsed_2lag 3
29 1 . . . . . 2.737 1.800 4.107 parsed_2lag 3
30 1 . . . . . 2.737 1.800 4.107 parsed_2lag 3
31 1 . . . . . 3.968 1.800 5.168 parsed_2lag 3
32 1 . . . . . 3.602 1.800 4.682 parsed_2lag 3
33 1 . . . . . 3.541 1.800 4.601 parsed_2lag 3
34 1 . . . . . 4.052 1.800 5.272 parsed_2lag 3
35 1 . . . . . 4.525 1.800 5.885 parsed_2lag 3
36 1 . . . . . 3.940 1.800 5.120 parsed_2lag 3
37 1 . . . . . 4.158 1.800 5.408 parsed_2lag 3
38 1 . . . . . 4.478 1.800 5.818 parsed_2lag 3
39 1 . . . . . 3.876 1.800 5.816 parsed_2lag 3
40 1 . . . . . 3.876 1.800 5.816 parsed_2lag 3
41 1 . . . . . 3.876 1.800 5.816 parsed_2lag 3
42 1 . . . . . 4.235 1.800 6.355 parsed_2lag 3
43 1 . . . . . 4.235 1.800 6.355 parsed_2lag 3
44 1 . . . . . 4.494 1.800 5.844 parsed_2lag 3
45 1 . . . . . 4.186 1.800 6.276 parsed_2lag 3
46 1 . . . . . 4.186 1.800 6.276 parsed_2lag 3
47 1 . . . . . 4.542 1.800 5.902 parsed_2lag 3
48 1 . . . . . 3.793 1.800 4.933 parsed_2lag 3
49 1 . . . . . 4.385 1.800 5.695 parsed_2lag 3
50 1 . . . . . 4.304 1.800 5.594 parsed_2lag 3
51 1 . . . . . 3.745 1.800 4.865 parsed_2lag 3
52 1 . . . . . 3.819 1.800 4.959 parsed_2lag 3
53 1 . . . . . 4.527 1.800 5.887 parsed_2lag 3
54 1 . . . . . 4.279 1.800 5.559 parsed_2lag 3
55 1 . . . . . 3.863 1.800 5.793 parsed_2lag 3
56 1 . . . . . 3.863 1.800 5.793 parsed_2lag 3
57 1 . . . . . 4.353 1.800 6.533 parsed_2lag 3
58 1 . . . . . 4.353 1.800 6.533 parsed_2lag 3
59 1 . . . . . 4.114 1.800 6.174 parsed_2lag 3
60 1 . . . . . 4.114 1.800 6.174 parsed_2lag 3
61 1 . . . . . 4.535 1.800 6.805 parsed_2lag 3
62 1 . . . . . 4.535 1.800 6.805 parsed_2lag 3
63 1 . . . . . 4.243 1.800 5.513 parsed_2lag 3
64 1 . . . . . 3.793 1.800 6.003 parsed_2lag 3
65 1 . . . . . 3.793 1.800 6.003 parsed_2lag 3
66 1 . . . . . 4.580 1.800 5.950 parsed_2lag 3
67 1 . . . . . 4.607 1.800 5.987 parsed_2lag 3
68 1 . . . . . 3.796 1.800 4.936 parsed_2lag 3
69 1 . . . . . 3.762 1.800 4.892 parsed_2lag 3
70 1 . . . . . 4.330 1.800 5.630 parsed_2lag 3
71 1 . . . . . 3.345 1.800 4.345 parsed_2lag 3
72 1 . . . . . 3.070 1.800 3.990 parsed_2lag 3
73 1 . . . . . 2.868 1.800 4.998 parsed_2lag 3
74 1 . . . . . 3.041 1.800 4.561 parsed_2lag 3
75 1 . . . . . 3.105 1.800 4.035 parsed_2lag 3
76 1 . . . . . 2.578 1.800 3.348 parsed_2lag 3
77 1 . . . . . 3.182 1.800 4.132 parsed_2lag 3
78 1 . . . . . 3.447 1.800 4.477 parsed_2lag 3
79 1 . . . . . 3.507 1.800 4.557 parsed_2lag 3
80 1 . . . . . 3.546 1.800 4.606 parsed_2lag 3
81 1 . . . . . 3.497 1.800 4.547 parsed_2lag 3
82 1 . . . . . 2.834 1.800 3.684 parsed_2lag 3
83 1 . . . . . 3.200 1.800 4.160 parsed_2lag 3
84 1 . . . . . 3.832 1.800 4.982 parsed_2lag 3
85 1 . . . . . 3.885 1.800 5.045 parsed_2lag 3
86 1 . . . . . 3.995 1.800 5.195 parsed_2lag 3
87 1 . . . . . 3.939 1.800 5.119 parsed_2lag 3
88 1 . . . . . 3.662 1.800 4.762 parsed_2lag 3
89 1 . . . . . 3.041 1.800 4.561 parsed_2lag 3
90 1 . . . . . 2.845 1.800 3.695 parsed_2lag 3
91 1 . . . . . 3.467 1.800 4.507 parsed_2lag 3
92 1 . . . . . 3.297 1.800 4.297 parsed_2lag 3
93 1 . . . . . 3.841 1.800 4.991 parsed_2lag 3
94 1 . . . . . 4.429 1.800 5.759 parsed_2lag 3
95 1 . . . . . 3.344 1.800 4.344 parsed_2lag 3
96 1 . . . . . 3.601 1.800 4.681 parsed_2lag 3
97 1 . . . . . 3.475 1.800 4.515 parsed_2lag 3
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 3
2 "peak 1" 7 1 7 10 parsed_2lag 3
3 "peak 2" 10 1 10 9 parsed_2lag 3
4 "peak 46 - give 50% upper bound" 13 1 13 33 parsed_2lag 3
5 "peak 47 - give 50% upper bound" 17 1 17 33 parsed_2lag 3
6 "peak 16" 21 1 21 10 parsed_2lag 3
7 "peak 43" 24 1 24 10 parsed_2lag 3
8 "peak 3" 27 1 27 9 parsed_2lag 3
9 "peak 49" 30 1 30 10 parsed_2lag 3
10 "peak 50" 33 1 33 10 parsed_2lag 3
11 "peak 15" 36 1 36 10 parsed_2lag 3
12 "peak 14 - give 50% upper bound" 39 1 39 33 parsed_2lag 3
13 "peak 18 - give 50% upper bound" 43 1 43 33 parsed_2lag 3
14 "peak 17" 47 1 47 10 parsed_2lag 3
15 "peak 10 - give 50% upper bound" 50 1 50 33 parsed_2lag 3
16 "peak 9 - give 50% upper bound" 54 1 54 32 parsed_2lag 3
17 "peak 8 - give 50% upper bound" 60 1 60 32 parsed_2lag 3
18 "peak 7 - give 50% upper bound" 64 1 64 32 parsed_2lag 3
19 "peak 4" 70 1 70 9 parsed_2lag 3
20 "peak 11" 73 1 73 10 parsed_2lag 3
21
;
!!!!!!aromatic HB/HA region
peak 24
;
76 1 78 9 parsed_2lag 3
22 "peak 25" 81 1 81 9 parsed_2lag 3
23 "peak 67" 84 1 84 9 parsed_2lag 3
24 "peak 29" 87 1 87 9 parsed_2lag 3
25 "peak 31" 90 1 90 9 parsed_2lag 3
26 "peak 129" 93 1 93 10 parsed_2lag 3
27 "peak 45 - give 50% upper bound" 96 1 96 32 parsed_2lag 3
28 "peak 34 - give 50% upper bound" 101 1 101 32 parsed_2lag 3
29 "peak 54" 105 1 105 9 parsed_2lag 3
30 "peak 28 - give 50% upper bound" 108 1 108 32 parsed_2lag 3
31 "peak 64" 112 1 112 9 parsed_2lag 3
32 "peak 40" 115 1 115 9 parsed_2lag 3
33 "peak 41" 118 1 118 9 parsed_2lag 3
34 "peak 42" 121 1 121 9 parsed_2lag 3
35 "peak 26" 124 1 124 9 parsed_2lag 3
36 "peak 27" 127 1 127 9 parsed_2lag 3
37 "peak 55" 130 1 130 9 parsed_2lag 3
38 "peak 63" 133 1 133 9 parsed_2lag 3
39 "peak 38 - give 50% upper bound" 136 1 136 32 parsed_2lag 3
40 "peak 39 - give 50% upper bound" 140 1 140 32 parsed_2lag 3
41 "peak 36 - give 50% upper bound" 144 1 144 32 parsed_2lag 3
42 "peak 37 - give 50% upper bound" 148 1 148 32 parsed_2lag 3
43 "peak 35" 152 1 152 9 parsed_2lag 3
44 "peak 33 - give 50% upper bound" 155 1 155 32 parsed_2lag 3
45
;
!!!!!!HA(left of diagonal)-aliphatic region
peak 58
;
159 1 161 9 parsed_2lag 3
46 "peak 59" 164 1 164 9 parsed_2lag 3
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 3
48 "peak 68" 172 1 172 9 parsed_2lag 3
49 "peak 102" 175 1 175 10 parsed_2lag 3
50 "peak 122 (instead of 123)" 178 1 178 27 parsed_2lag 3
51 "peak 72" 181 1 181 9 parsed_2lag 3
52 "peak 73" 184 1 184 9 parsed_2lag 3
53 "peak 76 - give 50% upper bound" 187 1 187 32 parsed_2lag 3
54 "peak 84" 190 1 190 9 parsed_2lag 3
55 "peak 87" 193 1 193 9 parsed_2lag 3
56 "peak 96" 196 1 196 9 parsed_2lag 3
57 "peak 97" 199 1 199 9 parsed_2lag 3
58 "peak 94" 202 1 202 9 parsed_2lag 3
59 "peak 95" 205 1 205 9 parsed_2lag 3
60 "peak 108" 208 1 208 11 parsed_2lag 3
61 "peak 109" 211 1 211 10 parsed_2lag 3
62 "peak 110" 214 1 214 10 parsed_2lag 3
63 "peak 98" 217 1 217 9 parsed_2lag 3
64 "peak 101" 220 1 220 10 parsed_2lag 3
65 "peak 128" 223 1 223 10 parsed_2lag 3
66 "peak 127" 226 1 226 10 parsed_2lag 3
67 "peak 125 (instead of 124)" 229 1 229 27 parsed_2lag 3
68 "peak 76 - give 50% upper bound" 232 1 232 32 parsed_2lag 3
69 "peak 77" 235 1 235 9 parsed_2lag 3
70 "peak 83 (instead of 82)" 238 1 238 25 parsed_2lag 3
71 "peak 105" 241 1 241 10 parsed_2lag 3
72 "peak 106" 244 1 244 10 parsed_2lag 3
73 "peak 120" 247 1 247 10 parsed_2lag 3
74 "peak 114" 250 1 250 10 parsed_2lag 3
75 "peak 116" 253 1 253 10 parsed_2lag 3
76 "peak 118" 256 1 256 10 parsed_2lag 3
stop_
save_
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