NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
563753 |
2m9e   |
19291 | cing | 2-parsed | STAR | distance | hydrogen bond | simple | 34 |
data_2m9e_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2m9e
_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_2m9e 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2m9e
_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 2m9e "Master copy" parsed_2m9e
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2m9e
_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 2m9e.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2m9e 1
1 2m9e.mr . . DYANA/DIANA 2 distance NOE simple 222 parsed_2m9e 1
1 2m9e.mr . . DYANA/DIANA 3 distance "hydrogen bond" simple 34 parsed_2m9e 1
1 2m9e.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2m9e 1
stop_
save_
save_DYANA/DIANA_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2m9e
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_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_2m9e 1
2 1 . . . parsed_2m9e 1
3 1 . . . parsed_2m9e 1
4 1 . . . parsed_2m9e 1
5 1 . . . parsed_2m9e 1
6 1 . . . parsed_2m9e 1
7 1 . . . parsed_2m9e 1
8 1 . . . parsed_2m9e 1
9 1 . . . parsed_2m9e 1
10 1 . . . parsed_2m9e 1
11 1 . . . parsed_2m9e 1
12 1 . . . parsed_2m9e 1
13 1 . . . parsed_2m9e 1
14 1 . . . parsed_2m9e 1
15 1 . . . parsed_2m9e 1
16 1 . . . parsed_2m9e 1
17 1 . . . parsed_2m9e 1
18 1 . . . parsed_2m9e 1
19 1 . . . parsed_2m9e 1
20 1 . . . parsed_2m9e 1
21 1 . . . parsed_2m9e 1
22 1 . . . parsed_2m9e 1
23 1 . . . parsed_2m9e 1
24 1 . . . parsed_2m9e 1
25 1 . . . parsed_2m9e 1
26 1 . . . parsed_2m9e 1
27 1 . . . parsed_2m9e 1
28 1 . . . parsed_2m9e 1
29 1 . . . parsed_2m9e 1
30 1 . . . parsed_2m9e 1
31 1 . . . parsed_2m9e 1
32 1 . . . parsed_2m9e 1
33 1 . . . parsed_2m9e 1
34 1 . . . parsed_2m9e 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 . . . . . . . . . 6 TRP H parsed_2m9e 1
1 1 2 . . . . . . . . . 3 PRO O parsed_2m9e 1
2 1 1 . . . . . . . . . 6 TRP N parsed_2m9e 1
2 1 2 . . . . . . . . . 3 PRO O parsed_2m9e 1
3 1 1 . . . . . . . . . 7 GLU H parsed_2m9e 1
3 1 2 . . . . . . . . . 19 PHE O parsed_2m9e 1
4 1 1 . . . . . . . . . 7 GLU N parsed_2m9e 1
4 1 2 . . . . . . . . . 19 PHE O parsed_2m9e 1
5 1 1 . . . . . . . . . 9 ARG H parsed_2m9e 1
5 1 2 . . . . . . . . . 17 TYR O parsed_2m9e 1
6 1 1 . . . . . . . . . 9 ARG N parsed_2m9e 1
6 1 2 . . . . . . . . . 17 TYR O parsed_2m9e 1
7 1 1 . . . . . . . . . 11 PHE H parsed_2m9e 1
7 1 2 . . . . . . . . . 15 THR O parsed_2m9e 1
8 1 1 . . . . . . . . . 11 PHE N parsed_2m9e 1
8 1 2 . . . . . . . . . 15 THR O parsed_2m9e 1
9 1 1 . . . . . . . . . 14 GLY H parsed_2m9e 1
9 1 2 . . . . . . . . . 11 PHE O parsed_2m9e 1
10 1 1 . . . . . . . . . 14 GLY N parsed_2m9e 1
10 1 2 . . . . . . . . . 11 PHE O parsed_2m9e 1
11 1 1 . . . . . . . . . 15 THR H parsed_2m9e 1
11 1 2 . . . . . . . . . 11 PHE O parsed_2m9e 1
12 1 1 . . . . . . . . . 15 THR N parsed_2m9e 1
12 1 2 . . . . . . . . . 11 PHE O parsed_2m9e 1
13 1 1 . . . . . . . . . 17 TYR H parsed_2m9e 1
13 1 2 . . . . . . . . . 9 ARG O parsed_2m9e 1
14 1 1 . . . . . . . . . 17 TYR N parsed_2m9e 1
14 1 2 . . . . . . . . . 9 ARG O parsed_2m9e 1
15 1 1 . . . . . . . . . 18 TYR H parsed_2m9e 1
15 1 2 . . . . . . . . . 27 GLN O parsed_2m9e 1
16 1 1 . . . . . . . . . 18 TYR N parsed_2m9e 1
16 1 2 . . . . . . . . . 27 GLN O parsed_2m9e 1
17 1 1 . . . . . . . . . 19 PHE H parsed_2m9e 1
17 1 2 . . . . . . . . . 7 GLU O parsed_2m9e 1
18 1 1 . . . . . . . . . 19 PHE N parsed_2m9e 1
18 1 2 . . . . . . . . . 7 GLU O parsed_2m9e 1
19 1 1 . . . . . . . . . 20 ASN H parsed_2m9e 1
19 1 2 . . . . . . . . . 25 ALA O parsed_2m9e 1
20 1 1 . . . . . . . . . 20 ASN N parsed_2m9e 1
20 1 2 . . . . . . . . . 25 ALA O parsed_2m9e 1
21 1 1 . . . . . . . . . 21 HIS H parsed_2m9e 1
21 1 2 . . . . . . . . . 5 GLY O parsed_2m9e 1
22 1 1 . . . . . . . . . 21 HIS N parsed_2m9e 1
22 1 2 . . . . . . . . . 5 GLY O parsed_2m9e 1
23 1 1 . . . . . . . . . 22 ILE H parsed_2m9e 1
23 1 2 . . . . . . . . . 20 ASN OD1 parsed_2m9e 1
24 1 1 . . . . . . . . . 22 ILE N parsed_2m9e 1
24 1 2 . . . . . . . . . 20 ASN OD1 parsed_2m9e 1
25 1 1 . . . . . . . . . 23 THR H parsed_2m9e 1
25 1 2 . . . . . . . . . 20 ASN OD1 parsed_2m9e 1
26 1 1 . . . . . . . . . 23 THR N parsed_2m9e 1
26 1 2 . . . . . . . . . 20 ASN OD1 parsed_2m9e 1
27 1 1 . . . . . . . . . 24 ASN H parsed_2m9e 1
27 1 2 . . . . . . . . . 20 ASN O parsed_2m9e 1
28 1 1 . . . . . . . . . 24 ASN N parsed_2m9e 1
28 1 2 . . . . . . . . . 20 ASN O parsed_2m9e 1
29 1 1 . . . . . . . . . 25 ALA H parsed_2m9e 1
29 1 2 . . . . . . . . . 23 THR OG1 parsed_2m9e 1
30 1 1 . . . . . . . . . 25 ALA N parsed_2m9e 1
30 1 2 . . . . . . . . . 23 THR OG1 parsed_2m9e 1
31 1 1 . . . . . . . . . 27 GLN H parsed_2m9e 1
31 1 2 . . . . . . . . . 18 TYR O parsed_2m9e 1
32 1 1 . . . . . . . . . 27 GLN N parsed_2m9e 1
32 1 2 . . . . . . . . . 18 TYR O parsed_2m9e 1
33 1 1 . . . . . . . . . 28 PHE H parsed_2m9e 1
33 1 2 . . . . . . . . . 29 GLU OE1 parsed_2m9e 1
34 1 1 . . . . . . . . . 28 PHE N parsed_2m9e 1
34 1 2 . . . . . . . . . 29 GLU OE1 parsed_2m9e 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 . . . . . . . 2.40 parsed_2m9e 1
2 1 . . . . . . . 3.40 parsed_2m9e 1
3 1 . . . . . . . 2.20 parsed_2m9e 1
4 1 . . . . . . . 3.00 parsed_2m9e 1
5 1 . . . . . . . 2.00 parsed_2m9e 1
6 1 . . . . . . . 3.00 parsed_2m9e 1
7 1 . . . . . . . 2.00 parsed_2m9e 1
8 1 . . . . . . . 3.00 parsed_2m9e 1
9 1 . . . . . . . 2.40 parsed_2m9e 1
10 1 . . . . . . . 3.40 parsed_2m9e 1
11 1 . . . . . . . 3.00 parsed_2m9e 1
12 1 . . . . . . . 3.80 parsed_2m9e 1
13 1 . . . . . . . 2.30 parsed_2m9e 1
14 1 . . . . . . . 3.30 parsed_2m9e 1
15 1 . . . . . . . 2.30 parsed_2m9e 1
16 1 . . . . . . . 3.30 parsed_2m9e 1
17 1 . . . . . . . 2.00 parsed_2m9e 1
18 1 . . . . . . . 3.00 parsed_2m9e 1
19 1 . . . . . . . 2.30 parsed_2m9e 1
20 1 . . . . . . . 3.30 parsed_2m9e 1
21 1 . . . . . . . 2.30 parsed_2m9e 1
22 1 . . . . . . . 3.30 parsed_2m9e 1
23 1 . . . . . . . 2.30 parsed_2m9e 1
24 1 . . . . . . . 3.30 parsed_2m9e 1
25 1 . . . . . . . 2.30 parsed_2m9e 1
26 1 . . . . . . . 3.30 parsed_2m9e 1
27 1 . . . . . . . 2.30 parsed_2m9e 1
28 1 . . . . . . . 3.30 parsed_2m9e 1
29 1 . . . . . . . 2.20 parsed_2m9e 1
30 1 . . . . . . . 3.20 parsed_2m9e 1
31 1 . . . . . . . 2.40 parsed_2m9e 1
32 1 . . . . . . . 3.40 parsed_2m9e 1
33 1 . . . . . . . 2.40 parsed_2m9e 1
34 1 . . . . . . . 3.40 parsed_2m9e 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 "Hydrogen bonding restraints SEA003 5-residue turn without GlcNAc" 1 1 1 67 parsed_2m9e 1
2 "Hbonds.lol (lol = lower distance limit)" 4 1 4 42 parsed_2m9e 1
3 "6 TRP H 3 PRO O 1.80 # +0.8 OK" 6 1 6 52 parsed_2m9e 1
4 "6 TRP N 3 PRO O 2.70 # +0.8" 7 1 7 48 parsed_2m9e 1
5 "7 GLU H 19 PHE O 1.80 # -1.7 PDB: big angle" 8 1 8 64 parsed_2m9e 1
6 "7 GLU N 19 PHE O 2.70 # -1.7" 9 1 9 48 parsed_2m9e 1
7 "9 ARG H 17 TYR O 1.80 # -3.4 OK" 10 1 10 52 parsed_2m9e 1
8 "9 ARG N 17 TYR O 2.70 # -3.4" 11 1 11 48 parsed_2m9e 1
9 "11 PHE H 15 THR O 1.80 # -2.5 OK" 12 1 12 52 parsed_2m9e 1
10 "11 PHE N 15 THR O 2.70 # -2.5" 13 1 13 48 parsed_2m9e 1
11 "14 GLY H 11 PHE O 1.80 # -3.2 bridged with THR15 +0.40" 14 1 14 74 parsed_2m9e 1
12 "14 GLY N 11 PHE O 2.70 # -3.2" 15 1 15 48 parsed_2m9e 1
13 "15 THR H 11 PHE O 1.80 # -4.6 bridged with GLY14 +0.80" 16 1 16 74 parsed_2m9e 1
14 "15 THR N 11 PHE O 2.70 # -4.6" 17 1 17 48 parsed_2m9e 1
15 "17 TYR H 9 ARG O 1.80 # -2.8 OK but long in pdb +0.30" 18 1 18 74 parsed_2m9e 1
16 "17 TYR N 9 ARG O 2.70 # -2.8" 19 1 19 48 parsed_2m9e 1
17 "18 TYR H 27 GLN O 1.80 # -4.2 C-terminal mobility or Ar sc? +0.30" 20 1 20 85 parsed_2m9e 1
18 "18 TYR N 27 GLN O 2.70 # -4.2" 21 1 21 48 parsed_2m9e 1
19 "19 PHE H 7 GLU O 1.80 # +0.5 OK" 22 1 22 52 parsed_2m9e 1
20 "19 PHE N 7 GLU O 2.70 # +0.5" 23 1 23 48 parsed_2m9e 1
21 "20 ASN H 25 ALA O 1.80 # -3.8 OK +0.30" 24 1 24 58 parsed_2m9e 1
22 "20 ASN N 25 ALA O 2.70 # -3.8" 25 1 25 48 parsed_2m9e 1
23 "21 HIS H 5 GLY O 1.80 # -0.7 PDB: big angle +0.30" 26 1 26 70 parsed_2m9e 1
24 "21 HIS N 5 GLY O 2.70 # -0.7" 27 1 27 48 parsed_2m9e 1
25 "22 ILE H 20 ASN OD1 1.80 # -5.3 bridged with THR23 +0.30" 28 1 28 74 parsed_2m9e 1
26 "22 ILE N 20 ASN OD1 2.70 # -5.3" 29 1 29 48 parsed_2m9e 1
27 "23 THR H 20 ASN OD1 1.80 # -1.1 bridged with ILE22 +0.30" 30 1 30 74 parsed_2m9e 1
28 "23 THR N 20 ASN OD1 2.70 # -1.1" 31 1 31 48 parsed_2m9e 1
29 "24 ASN H 20 ASN O 1.80 # -1.8 PDB: big angle +0.30" 32 1 32 70 parsed_2m9e 1
30 "24 ASN N 20 ASN O 2.70 # -1.8" 33 1 33 48 parsed_2m9e 1
31 "25 ALA H 23 THR OG1 1.80 # -1.1 OK +0.20" 34 1 34 58 parsed_2m9e 1
32 "25 ALA N 23 THR OG1 2.70 # -1.1" 35 1 35 48 parsed_2m9e 1
33 "27 GLN H 18 TYR O 1.80 # -5.4 but present in PDB. Ar sc? +0.40" 36 1 36 82 parsed_2m9e 1
34 "27 GLN N 18 TYR O 2.70 # -5.4" 37 1 37 48 parsed_2m9e 1
35 "28 PHE H 29 GLU OE1 1.80 # -5.1 high mobility? +0.40" 38 1 38 70 parsed_2m9e 1
36 "28 PHE N 29 GLU OE1 2.70 # -5.1" 39 1 39 48 parsed_2m9e 1
37 "Hbonds.upl (upl = upper distance limit)" 42 1 42 42 parsed_2m9e 1
38 "+0.8 OK" 44 41 44 50 parsed_2m9e 1
39 +0.8 45 41 45 46 parsed_2m9e 1
40 "-1.7 PDB: big angle" 46 41 46 62 parsed_2m9e 1
41 -1.7 47 41 47 46 parsed_2m9e 1
42 "-3.4 OK" 48 41 48 50 parsed_2m9e 1
43 -3.4 49 41 49 46 parsed_2m9e 1
44 "-2.5 OK" 50 41 50 50 parsed_2m9e 1
45 -2.5 51 41 51 46 parsed_2m9e 1
46 "-3.2 bridged with THR15 +0.40" 52 41 52 72 parsed_2m9e 1
47 -3.2 53 41 53 46 parsed_2m9e 1
48 "-4.6 bridged with GLY14 +0.80" 54 41 54 72 parsed_2m9e 1
49 -4.6 55 41 55 46 parsed_2m9e 1
50 "-2.8 OK but long in pdb +0.30" 56 41 56 72 parsed_2m9e 1
51 -2.8 57 41 57 46 parsed_2m9e 1
52 "-4.2 C-terminal mobility or Ar sc? +0.30" 58 41 58 83 parsed_2m9e 1
53 -4.2 59 41 59 46 parsed_2m9e 1
54 "+0.5 OK" 60 41 60 50 parsed_2m9e 1
55 +0.5 61 41 61 46 parsed_2m9e 1
56 "-3.8 OK +0.30" 62 41 62 56 parsed_2m9e 1
57 -3.8 63 41 63 46 parsed_2m9e 1
58 "-0.7 PDB: big angle +0.30" 64 41 64 68 parsed_2m9e 1
59 -0.7 65 41 65 46 parsed_2m9e 1
60 "-5.3 bridged with THR23 +0.30" 66 41 66 72 parsed_2m9e 1
61 -5.3 67 41 67 46 parsed_2m9e 1
62 "-1.1 bridged with ILE22 +0.30" 68 41 68 72 parsed_2m9e 1
63 -1.1 69 41 69 46 parsed_2m9e 1
64 "-1.8 PDB: big angle +0.30" 70 41 70 68 parsed_2m9e 1
65 -1.8 71 41 71 46 parsed_2m9e 1
66 "-1.1 OK +0.20" 72 41 72 56 parsed_2m9e 1
67 -1.1 73 41 73 46 parsed_2m9e 1
68 "-5.4 but present in PDB. Ar sc? +0.40" 74 41 74 80 parsed_2m9e 1
69 -5.4 75 41 75 46 parsed_2m9e 1
70 "-5.1 high mobility? +0.40" 76 41 76 68 parsed_2m9e 1
71 -5.1 77 41 77 46 parsed_2m9e 1
stop_
save_
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