NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
480462 |
1f8h   |
cing | 2-parsed | STAR | dihedral angle | 104 |
data_1f8h_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1f8h
_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_1f8h 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1f8h
_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 1f8h "Master copy" parsed_1f8h
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1f8h
_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 1f8h.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1f8h 1
1 1f8h.mr . . XPLOR/CNS 2 distance NOE simple 1861 parsed_1f8h 1
1 1f8h.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 104 parsed_1f8h 1
1 1f8h.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_1f8h 1
1 1f8h.mr . . XPLOR/CNS 5 distance "general distance" simple 0 parsed_1f8h 1
1 1f8h.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1f8h 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1f8h
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 3
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 11 . c . 12 . n . 12 . ca . 12 . c parsed_1f8h 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 12 . n . 12 . ca . 12 . c . 13 . n parsed_1f8h 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 12 . c . 13 . n . 13 . ca . 13 . c parsed_1f8h 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 13 . c . 14 . n . 14 . ca . 14 . c parsed_1f8h 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 14 . n . 14 . ca . 14 . c . 15 . n parsed_1f8h 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 14 . c . 15 . n . 15 . ca . 15 . c parsed_1f8h 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 15 . n . 15 . ca . 15 . c . 16 . n parsed_1f8h 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 15 . c . 16 . n . 16 . ca . 16 . c parsed_1f8h 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 16 . n . 16 . ca . 16 . c . 17 . n parsed_1f8h 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 16 . c . 17 . n . 17 . ca . 17 . c parsed_1f8h 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 17 . n . 17 . ca . 17 . c . 18 . n parsed_1f8h 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_1f8h 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 18 . n . 18 . ca . 18 . c . 19 . n parsed_1f8h 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 18 . c . 19 . n . 19 . ca . 19 . c parsed_1f8h 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 19 . n . 19 . ca . 19 . c . 20 . n parsed_1f8h 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 19 . c . 20 . n . 20 . ca . 20 . c parsed_1f8h 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 20 . n . 20 . ca . 20 . c . 21 . n parsed_1f8h 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 20 . c . 21 . n . 21 . ca . 21 . c parsed_1f8h 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 21 . n . 21 . ca . 21 . c . 22 . n parsed_1f8h 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_1f8h 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 22 . n . 22 . ca . 22 . c . 23 . n parsed_1f8h 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 22 . c . 23 . n . 23 . ca . 23 . c parsed_1f8h 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 23 . n . 23 . ca . 23 . c . 24 . n parsed_1f8h 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_1f8h 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 29 . c . 30 . n . 30 . ca . 30 . c parsed_1f8h 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.0 160.0 . . 30 . n . 30 . ca . 30 . c . 31 . n parsed_1f8h 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 30 . c . 31 . n . 31 . ca . 31 . c parsed_1f8h 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.0 160.0 . . 31 . n . 31 . ca . 31 . c . 32 . n parsed_1f8h 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 34 . c . 35 . n . 35 . ca . 35 . c parsed_1f8h 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 35 . c . 36 . n . 36 . ca . 36 . c parsed_1f8h 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 36 . c . 37 . n . 37 . ca . 37 . c parsed_1f8h 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 37 . n . 37 . ca . 37 . c . 38 . n parsed_1f8h 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 38 . c . 39 . n . 39 . ca . 39 . c parsed_1f8h 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 39 . c . 40 . n . 40 . ca . 40 . c parsed_1f8h 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 40 . n . 40 . ca . 40 . c . 41 . n parsed_1f8h 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 40 . c . 41 . n . 41 . ca . 41 . c parsed_1f8h 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 41 . n . 41 . ca . 41 . c . 42 . n parsed_1f8h 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 41 . c . 42 . n . 42 . ca . 42 . c parsed_1f8h 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 42 . n . 42 . ca . 42 . c . 43 . n parsed_1f8h 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 42 . c . 43 . n . 43 . ca . 43 . c parsed_1f8h 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 43 . n . 43 . ca . 43 . c . 44 . n parsed_1f8h 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 44 . c . 45 . n . 45 . ca . 45 . c parsed_1f8h 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 46 . c . 47 . n . 47 . ca . 47 . c parsed_1f8h 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 47 . n . 47 . ca . 47 . c . 48 . n parsed_1f8h 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 47 . c . 48 . n . 48 . ca . 48 . c parsed_1f8h 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 48 . n . 48 . ca . 48 . c . 49 . n parsed_1f8h 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 49 . c . 50 . n . 50 . ca . 50 . c parsed_1f8h 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 50 . n . 50 . ca . 50 . c . 51 . n parsed_1f8h 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 51 . c . 52 . n . 52 . ca . 52 . c parsed_1f8h 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 52 . n . 52 . ca . 52 . c . 53 . n parsed_1f8h 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 52 . c . 53 . n . 53 . ca . 53 . c parsed_1f8h 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 53 . n . 53 . ca . 53 . c . 54 . n parsed_1f8h 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 53 . c . 54 . n . 54 . ca . 54 . c parsed_1f8h 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 54 . n . 54 . ca . 54 . c . 55 . n parsed_1f8h 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 54 . c . 55 . n . 55 . ca . 55 . c parsed_1f8h 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 55 . n . 55 . ca . 55 . c . 56 . n parsed_1f8h 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 55 . c . 56 . n . 56 . ca . 56 . c parsed_1f8h 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 56 . n . 56 . ca . 56 . c . 57 . n parsed_1f8h 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -40.0 . . 56 . c . 57 . n . 57 . ca . 57 . c parsed_1f8h 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 57 . n . 57 . ca . 57 . c . 58 . n parsed_1f8h 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 57 . c . 58 . n . 58 . ca . 58 . c parsed_1f8h 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 59 . c . 60 . n . 60 . ca . 60 . c parsed_1f8h 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 61 . c . 62 . n . 62 . ca . 62 . c parsed_1f8h 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 63 . c . 64 . n . 64 . ca . 64 . c parsed_1f8h 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.0 160.0 . . 64 . n . 64 . ca . 64 . c . 65 . n parsed_1f8h 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 64 . c . 65 . n . 65 . ca . 65 . c parsed_1f8h 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.0 160.0 . . 65 . n . 65 . ca . 65 . c . 66 . n parsed_1f8h 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 65 . c . 66 . n . 66 . ca . 66 . c parsed_1f8h 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80.0 180.0 . . 66 . n . 66 . ca . 66 . c . 67 . n parsed_1f8h 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 66 . c . 67 . n . 67 . ca . 67 . c parsed_1f8h 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 67 . n . 67 . ca . 67 . c . 68 . n parsed_1f8h 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 67 . c . 68 . n . 68 . ca . 68 . c parsed_1f8h 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 68 . n . 68 . ca . 68 . c . 69 . n parsed_1f8h 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 68 . c . 69 . n . 69 . ca . 69 . c parsed_1f8h 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 69 . n . 69 . ca . 69 . c . 70 . n parsed_1f8h 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 69 . c . 70 . n . 70 . ca . 70 . c parsed_1f8h 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 70 . n . 70 . ca . 70 . c . 71 . n parsed_1f8h 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 70 . c . 71 . n . 71 . ca . 71 . c parsed_1f8h 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 71 . n . 71 . ca . 71 . c . 72 . n parsed_1f8h 1
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 71 . c . 72 . n . 72 . ca . 72 . c parsed_1f8h 1
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 72 . n . 72 . ca . 72 . c . 73 . n parsed_1f8h 1
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 72 . c . 73 . n . 73 . ca . 73 . c parsed_1f8h 1
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 73 . n . 73 . ca . 73 . c . 74 . n parsed_1f8h 1
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 73 . c . 74 . n . 74 . ca . 74 . c parsed_1f8h 1
85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 74 . n . 74 . ca . 74 . c . 75 . n parsed_1f8h 1
86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 74 . c . 75 . n . 75 . ca . 75 . c parsed_1f8h 1
87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 75 . n . 75 . ca . 75 . c . 76 . n parsed_1f8h 1
88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 75 . c . 76 . n . 76 . ca . 76 . c parsed_1f8h 1
89 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 76 . n . 76 . ca . 76 . c . 77 . n parsed_1f8h 1
90 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 76 . c . 77 . n . 77 . ca . 77 . c parsed_1f8h 1
91 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 77 . n . 77 . ca . 77 . c . 78 . n parsed_1f8h 1
92 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 77 . c . 78 . n . 78 . ca . 78 . c parsed_1f8h 1
93 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 78 . n . 78 . ca . 78 . c . 79 . n parsed_1f8h 1
94 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 78 . c . 79 . n . 79 . ca . 79 . c parsed_1f8h 1
95 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 79 . n . 79 . ca . 79 . c . 80 . n parsed_1f8h 1
96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 79 . c . 80 . n . 80 . ca . 80 . c parsed_1f8h 1
97 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 80 . n . 80 . ca . 80 . c . 81 . n parsed_1f8h 1
98 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 80 . c . 81 . n . 81 . ca . 81 . c parsed_1f8h 1
99 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . . 81 . n . 81 . ca . 81 . c . 82 . n parsed_1f8h 1
100 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 81 . c . 82 . n . 82 . ca . 82 . c parsed_1f8h 1
101 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 82 . c . 83 . n . 83 . ca . 83 . c parsed_1f8h 1
102 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 83 . c . 84 . n . 84 . ca . 84 . c parsed_1f8h 1
103 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 88 . c . 89 . n . 89 . ca . 89 . c parsed_1f8h 1
104 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 98 . c . 99 . n . 99 . ca . 99 . c parsed_1f8h 1
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1
;
!
!
!
!
! eh2_dihe.tbl
! EH2 DIHEDRAL ANGLE RESTRAINTS FOR XPLOR INPUT
!
! INCLUDES PHI (CSI & Jhnha), PSI (CSI)
!
! Phi restraints: minimum deviation = 30 degrees -- covered by J-coupling
! Psi restraints: deviation is set to 60
!
! CSI and J-coupling are used together :
! (accurate determination of small J's is not easy :
! Kay and Bax J. Magn. Reson. 86 110-126)
!
! examples:
!
! phi - sheet
! assign (resid i-1 and name c) (resid i and name n)
! (resid i and name ca) (resid i and name c) 1 -120.0 30.0 2
!
! psi - sheet
! assign (resid i and name n) (resid i and name ca)
! (resid i and name c) (resid i+1 and name n) 1 130.0 60.0 2
!
! phi - helix
! assign (resid i-1 and name c) (resid i and name n)
! (resid i and name ca) (resid i and name c) 1 -60.0 30.0 2
!
! psi - helix
! assign (resid i and name n) (resid i and name ca)
! (resid i and name c) (resid i+1 and name n) 1 -40.0 60.0 2
!
! phi - coil and J < 6 Hz
! assign (resid i-1 and name c) (resid i and name n)
! (resid i and name ca) (resid i and name c) 1 60 120.0 2
!
!
! CSI Consensus
! -------------
! C 1 - 11
! H 12 - 23
! C 24 - 29
! B 30 - 32
! C 33 - 36
! H 37 - 44
! C 45 - 46
! H 47 - 57
! C 58 - 63
! B 64 - 66
! H 67 - 82
! C 83 - 106
!
! Angle-constraint per residue
! D1
! R2
! W3
! G4
! S5
! P6
! W7 --- no info from HMQC-J, too weak
! A8 --- no info from HMQC-J, too weak
! V9 --- no info from HMQC-J, too weak
!
! K10 --- J-coupling intermediate -
!
! P11
!
! E12
! Warning, on the edge of a secondary structure element
! Jhn-ha = small to intermediate -- CSI = 'H'
!
;
1 1 73 3 parsed_1f8h 1
2
;
!
! D13
! Warning, CSI helix conflicts with HMQC-J
! Jhn-ha = 0.19 ppm (9.6 Hz corr is about 0.5 => 100) - large
! define angle around -120 increase boundaries
! left psi out
!
;
78 1 84 4 parsed_1f8h 1
3
;
! assign (resid 13 and name n ) (resid 13 and name ca)
! (resid 13 and name c ) (resid l4 and name n ) 1.0 130.0 60.0 2
!
! K14
! Jhn-ha = small, -- CSI = 'H'
;
87 1 91 32 parsed_1f8h 1
4
;
!
! A15
! Jhn-ha = small -- CSI = 'H'
;
96 1 98 32 parsed_1f8h 1
5
;
!
! K16
! Jhn-ha = 0.11p (5.6 Hz) -- intermediate -- CSI = 'H' -- LOOSER
;
103 1 105 68 parsed_1f8h 1
6
;
!
! Y17
! Jhn-ha = small -- CSI = 'H'
;
110 1 112 36 parsed_1f8h 1
7
;
!
! D18
! Jhn-ha = small -- CSI = 'H'
;
117 1 119 36 parsed_1f8h 1
8
;
!
! A19
! Jhn-ha = intermediate -- CSI = 'H' -- LOOSER
;
124 1 126 48 parsed_1f8h 1
9
;
!
! I20
! Jhn-ha = 0.11p (5.6 Hz) -- intermediate -- CSI = 'H' --LOOSER
;
131 1 133 67 parsed_1f8h 1
10
;
!
! F21
Jhn-ha = small -- CSI = 'H'
;
138 1 140 33 parsed_1f8h 1
11
;
!
! D22
! Jhn-ha = small
;
145 1 147 18 parsed_1f8h 1
12
;
!
! S23
! Jhn-ha = 0.09p (4.6 Hz) -- CSI = 'H' -- LOOSER
;
152 1 154 51 parsed_1f8h 1
13
;
!
! L24
! Jhn-ha = 0.16p (8 Hz) -- intermediate
!
! S25
! Jhn-ha = 0.15p (7.6 Hz) intermediate
!
! P26
!
! V27
! Jhn-ha = 0.2p (10 Hz)
;
159 1 169 25 parsed_1f8h 1
14
;
! assign (resid 27 and name n ) (resid 27 and name ca)
! (resid 27 and name c ) (resid 28 and name n ) 1.0 130.0 60.0 2
!
! N28
! No info from HMQC-J
!
! G29
!
! F30
! Jhn-ha = 0.21 (10.6 Hz)
! CSI beta-sheet
;
172 1 182 18 parsed_1f8h 1
15
;
!
! L31
! Jhn-ha = 0.19p (9.6 Hz)
! CSI beta-sheet
;
187 1 190 18 parsed_1f8h 1
16
;
!
! S32
! Jhn-ha = intermediate
! assign (resid 31 and name c ) (resid 32 and name n )
! (resid 32 and name ca) (resid 32 and name c ) 1.0 -120.0 30.0 2
! assign (resid 32 and name n ) (resid 32 and name ca)
! (resid 32 and name c ) (resid 33 and name n ) 1.0 130.0 30.0 2
!
! G33
!
! D34
! Jhn-ha = intermediate
!
! K35
! Jhn-ha=0.19p (9.6 Hz)
;
195 1 209 25 parsed_1f8h 1
17
;
!
! V36
! Jhn-ha=0.16p (8.1 Hz) -- intermediate
;
212 1 214 46 parsed_1f8h 1
18
;
!
! K37
! Jhn-ha = small -- CSI= 'H'
! - Warning, next to a PRO -residue
;
217 1 220 38 parsed_1f8h 1
19
;
!
! P38
!
! V39
! Jhn-ha = 0.16p (8.1 Hz) -- intermediate
;
225 1 229 43 parsed_1f8h 1
20
;
!
! L40
! Jhn-ha = intermediate CSI='H' --- LOOSER
;
232 1 234 44 parsed_1f8h 1
21
;
!
! L41
! Jhn-ha = small + CSI helix
;
239 1 241 35 parsed_1f8h 1
22
;
!
! N42
! Jhn-ha = small + CSI helix
! Partial overlap with A15
;
246 1 249 28 parsed_1f8h 1
23
;
!
! S43
! Jhn-ha = intermediate + CSI-helix -- LOOSER boundaries
;
254 1 256 58 parsed_1f8h 1
24
;
!
! K44
! Jhn-ha = ? + CSI-helix + Overlap with T102
!
! L45 -- coil
! Jhn-ha = small to intermediate
;
261 1 266 34 parsed_1f8h 1
25
;
! assign (resid 45 and name n ) (resid 45 and name ca)
! (resid 45 and name c ) (resid 46 and name n ) 1.0 -40.0 60.0 2
!
! P46
!
! V47
! Jhn-ha = small -- CSI-helix
;
269 1 275 31 parsed_1f8h 1
26
;
!
! D48
! Jhn-ha = small -- CSI-helix
;
280 1 282 36 parsed_1f8h 1
27
;
!
! I49 -- CSI-helix
! Jhn-ha = 0.14p (7.0 Hz) -- intermediate
! assign (resid 48 and name c ) (resid 49 and name n )
! (resid 49 and name ca) (resid 49 and name c ) 1.0 -120.0 60.0 2
assign (resid 49 and name n ) (resid 49 and name ca)
(resid 49 and name c ) (resid 50 and name n ) 1.0 -40.0 60.0 2
!
! L50 -- CSI-helix
! Jhn-ha - small
;
287 1 296 18 parsed_1f8h 1
28
;
!
! G51
!
! R52
! Jhn-ha = 0.1p (5.0 Hz) -- CSI-helix -- LOOSER
;
301 1 305 49 parsed_1f8h 1
29
;
!
! V53
! Jhn-ha = small -- CSI-helix
;
310 1 312 32 parsed_1f8h 1
30
;
!
! W54
! Jhn-ha = small -- CSI-helix
;
317 1 319 32 parsed_1f8h 1
31
;
!
! E55
! Jhn-ha = small -- CSI-helix
;
324 1 326 33 parsed_1f8h 1
32
;
!
! L56
! Jhn-ha = 0.06p (3.0 Hz) -- CSI-helix
;
331 1 333 40 parsed_1f8h 1
33
;
!
! S57
! Jhn-ha = 5.6 Hz -- intermediate -- CSI-helix -- LOOSER
;
338 1 340 58 parsed_1f8h 1
34
;
!
! D58
! Jhn-ha = 0.17p (8.6 Hz)
;
345 1 347 32 parsed_1f8h 1
35
;
!
! I59
! Jhn-ha = small CSI = 'C' -- can we keep this ?
! assign (resid 58 and name c ) (resid 59 and name n )
! (resid 59 and name ca) (resid 59 and name c ) 1.0 -60.0 30.0 2
! assign (resid 59 and name n ) (resid 59 and name ca)
! (resid 59 and name c ) (resid 60 and name n ) 1.0 -40.0 60.0 2
!
! D60
! Jhn-ha = 0.21p (10.6 Hz)
;
350 1 359 28 parsed_1f8h 1
36
;
!
! H61 (NOTE : psi,phi = 58,36 in classic EF-hands ! +60 ~ 7 Hz
! Jhn-ha = 0.14p (7.1 Hz) intermediate
!
! D62
! Jhn-ha = 0.18p (9.1 Hz)
;
362 1 367 27 parsed_1f8h 1
37
;
!
! G63
!
! M64
! Jhn-ha = 0.20p (10.1 Hz)
! CSI - beta-sheet
;
370 1 375 20 parsed_1f8h 1
38
;
!
! L65
! Jhn-ha = 0.22p (11.1 Hz)
! CSI - beta-sheet
;
380 1 383 20 parsed_1f8h 1
39
;
!
! D66
! Jhn-ha = 'unclear' appears 0.16-0.22p (8-11 Hz)
! CSI - beta-sheet
;
388 1 391 25 parsed_1f8h 1
40
;
!
! R67
! Jhn-ha = small -- CSI = 'H'
! Warning, on the edge of a secondary structure element
;
396 1 399 57 parsed_1f8h 1
41
;
!
! D68
! Jhn-ha = 0.1p (5.1 Hz) -- CSI = 'H' -- LOOSER
;
404 1 406 49 parsed_1f8h 1
42
;
!
! E69
! Jhn-ha = small -- CSI = 'H'
;
411 1 413 31 parsed_1f8h 1
43
;
!
! F70
! Jhn-ha = small -- CSI = 'H'
;
418 1 420 36 parsed_1f8h 1
44
;
!
! A71
! Jhn-ha = small -- CSI = 'H'
;
425 1 427 36 parsed_1f8h 1
45
;
!
! V72
! Jhn-ha = intermediate -- CSI = 'H'
;
432 1 434 43 parsed_1f8h 1
46
;
!
! A73
! Jhn-ha = small -- CSI = 'H'
;
439 1 441 36 parsed_1f8h 1
47
;
!
! M74
! Jhn-ha = small -- CSI = 'H'
;
446 1 448 31 parsed_1f8h 1
48
;
!
! F75
! Jhn-ha = small -- CSI = 'H'
;
453 1 455 36 parsed_1f8h 1
49
;
!
! L76
! Jhn-ha = small -- CSI = 'H'
;
460 1 462 36 parsed_1f8h 1
50
;
!
! V77
! Jhn-ha = small -- CSI = 'H'
;
467 1 469 36 parsed_1f8h 1
51
;
!
! Y78
! Jhn-ha = small -- CSI = 'H'
;
474 1 476 36 parsed_1f8h 1
52
;
!
! C79
! Jhn-ha = small -- CSI = 'H'
;
481 1 483 36 parsed_1f8h 1
53
;
!
! A80
! Jhn-ha = small -- on the edge -- CSI = 'H'
;
488 1 490 51 parsed_1f8h 1
54
;
!
! L81
! Jhn-ha = small -- on the edge -- CSI = 'H'
;
495 1 497 46 parsed_1f8h 1
55
;
!
! E82
! Jhn-ha = 0.18p (9.1 Hz)
;
502 1 504 27 parsed_1f8h 1
56
;
!
! K83
! Jhn-ha = 0.16p (8.1 Hz)
;
507 1 509 32 parsed_1f8h 1
57
;
!
! E84
! Jhn-ha = large but undetermined due to overlap
;
512 1 514 50 parsed_1f8h 1
58
;
!
! P85
!
! V86
! Jhn-ha = 0.15p (7.6 Hz) -- intermediate
!
! P87
!
! M88
! Jhn-ha = 0.12p (6.0 Hz) -- intermediate
!
! S89
! Jhn-ha = 0.16p (8.1 Hz) - close to intermediate
;
517 1 529 52 parsed_1f8h 1
59
;
!
! L90
! Jhn-ha = small
!
! P91
! P92
!
! A93
! Jhn-ha = small
!
! L94
! Not determined
!
! V95
! Jhn-ha = small
!
! P96
! P97
!
! S98
! Too weak in HMQC-J
!
! K99
! Jhn-ha = 0.23p
;
532 1 555 18 parsed_1f8h 1
60
;
!
! R100
! Jhn-ha = intermediate
!
! K101
! Too weak in HMQC-J
!
! T102
! not determined
!
! W103
! Jhn-ha = 0.15p
! disordered, so let's drop this
!
! L104
! Jhn-ha = 0.16/0.17 (8.0 Hz)
!
! E105
! Jhn-ha = large
!
! I106
! Jhn-ha = large
!
! eh2_hbon.tbl
EH2 hydrogen bonds from slow NH exchange
;
558 1 583 2 parsed_1f8h 1
stop_
save_
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