NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
38765 |
1s34   |
6062 | cing | 2-parsed | STAR | dihedral angle | 85 |
data_1s34_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1s34
_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_1s34 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1s34
_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 1s34 "Master copy" parsed_1s34
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1s34
_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 1s34.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1s34 1
1 1s34.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 85 parsed_1s34 1
1 1s34.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 0 parsed_1s34 1
1 1s34.mr . . XPLOR/CNS 4 distance NOE simple 0 parsed_1s34 1
1 1s34.mr . . XPLOR/CNS 5 planarity "Not applicable" "Not applicable" 0 parsed_1s34 1
1 1s34.mr . . XPLOR/CNS 6 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_1s34 1
1 1s34.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1s34 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1s34
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 2
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.1 10.9 . . 2 . C2' . 2 . C1' . 2 . O4' . 2 . C4' parsed_1s34 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.5 331.5 . . 2 . O4' . 2 . C4' . 2 . C3' . 2 . C2' parsed_1s34 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.1 10.9 . . 3 . C2' . 3 . C1' . 3 . O4' . 3 . C4' parsed_1s34 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.5 331.5 . . 3 . O4' . 3 . C4' . 3 . C3' . 3 . C2' parsed_1s34 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.1 10.9 . . 4 . C2' . 4 . C1' . 4 . O4' . 4 . C4' parsed_1s34 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.5 331.5 . . 4 . O4' . 4 . C4' . 4 . C3' . 4 . C2' parsed_1s34 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.1 10.9 . . 5 . C2' . 5 . C1' . 5 . O4' . 5 . C4' parsed_1s34 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.5 331.5 . . 5 . O4' . 5 . C4' . 5 . C3' . 5 . C2' parsed_1s34 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.1 10.9 . . 9 . C2' . 9 . C1' . 9 . O4' . 9 . C4' parsed_1s34 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.5 331.5 . . 9 . O4' . 9 . C4' . 9 . C3' . 9 . C2' parsed_1s34 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.1 10.9 . . 15 . C2' . 15 . C1' . 15 . O4' . 15 . C4' parsed_1s34 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.5 331.5 . . 15 . O4' . 15 . C4' . 15 . C3' . 15 . C2' parsed_1s34 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.1 10.9 . . 16 . C2' . 16 . C1' . 16 . O4' . 16 . C4' parsed_1s34 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.5 331.5 . . 16 . O4' . 16 . C4' . 16 . C3' . 16 . C2' parsed_1s34 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.1 10.9 . . 17 . C2' . 17 . C1' . 17 . O4' . 17 . C4' parsed_1s34 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.5 331.5 . . 17 . O4' . 17 . C4' . 17 . C3' . 17 . C2' parsed_1s34 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.1 10.9 . . 18 . C2' . 18 . C1' . 18 . O4' . 18 . C4' parsed_1s34 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.5 331.5 . . 18 . O4' . 18 . C4' . 18 . C3' . 18 . C2' parsed_1s34 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.1 10.9 . . 19 . C2' . 19 . C1' . 19 . O4' . 19 . C4' parsed_1s34 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.5 331.5 . . 19 . O4' . 19 . C4' . 19 . C3' . 19 . C2' parsed_1s34 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.1 10.9 . . 20 . C2' . 20 . C1' . 20 . O4' . 20 . C4' parsed_1s34 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.5 331.5 . . 20 . O4' . 20 . C4' . 20 . C3' . 20 . C2' parsed_1s34 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.1 10.9 . . 21 . C2' . 21 . C1' . 21 . O4' . 21 . C4' parsed_1s34 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.5 331.5 . . 21 . O4' . 21 . C4' . 21 . C3' . 21 . C2' parsed_1s34 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.1 10.9 . . 22 . C2' . 22 . C1' . 22 . O4' . 22 . C4' parsed_1s34 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.5 331.5 . . 22 . O4' . 22 . C4' . 22 . C3' . 22 . C2' parsed_1s34 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 348.5 363.5 . . 11 . C2' . 11 . C1' . 11 . O4' . 11 . C4' parsed_1s34 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25.5 40.5 . . 11 . O4' . 11 . C4' . 11 . C3' . 11 . C2' parsed_1s34 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 348.5 363.5 . . 12 . C2' . 12 . C1' . 12 . O4' . 12 . C4' parsed_1s34 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25.5 40.5 . . 12 . O4' . 12 . C4' . 12 . C3' . 12 . C2' parsed_1s34 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 300.0 . . 3 . C4' . 3 . C3' . 3 . O3' . 4 . P parsed_1s34 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 300.0 . . 4 . C4' . 4 . C3' . 4 . O3' . 5 . P parsed_1s34 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 300.0 . . 9 . C4' . 9 . C3' . 9 . O3' . 10 . P parsed_1s34 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . . 17 . C4' . 17 . C3' . 17 . O3' . 18 . P parsed_1s34 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . . 20 . C4' . 20 . C3' . 20 . O3' . 21 . P parsed_1s34 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . . 21 . C4' . 21 . C3' . 21 . O3' . 22 . P parsed_1s34 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . . 22 . C4' . 22 . C3' . 22 . O3' . 23 . P parsed_1s34 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 1 . O3' . 2 . P . 2 . O5' . 2 . C5' parsed_1s34 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 2 . O3' . 3 . P . 3 . O5' . 3 . C5' parsed_1s34 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 3 . O3' . 4 . P . 4 . O5' . 4 . C5' parsed_1s34 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 4 . O3' . 5 . P . 5 . O5' . 5 . C5' parsed_1s34 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 5 . O3' . 6 . P . 6 . O5' . 6 . C5' parsed_1s34 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 6 . O3' . 7 . P . 7 . O5' . 7 . C5' parsed_1s34 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 7 . O3' . 8 . P . 8 . O5' . 8 . C5' parsed_1s34 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 8 . O3' . 9 . P . 9 . O5' . 9 . C5' parsed_1s34 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 9 . O3' . 10 . P . 10 . O5' . 10 . C5' parsed_1s34 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 10 . O3' . 11 . P . 11 . O5' . 11 . C5' parsed_1s34 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 11 . O3' . 12 . P . 12 . O5' . 12 . C5' parsed_1s34 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 12 . O3' . 13 . P . 13 . O5' . 13 . C5' parsed_1s34 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 13 . O3' . 14 . P . 14 . O5' . 14 . C5' parsed_1s34 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 14 . O3' . 15 . P . 15 . O5' . 15 . C5' parsed_1s34 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 15 . O3' . 16 . P . 16 . O5' . 16 . C5' parsed_1s34 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 16 . O3' . 17 . P . 17 . O5' . 17 . C5' parsed_1s34 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 17 . O3' . 18 . P . 18 . O5' . 18 . C5' parsed_1s34 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 18 . O3' . 19 . P . 19 . O5' . 19 . C5' parsed_1s34 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 19 . O3' . 20 . P . 20 . O5' . 20 . C5' parsed_1s34 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 20 . O3' . 21 . P . 21 . O5' . 21 . C5' parsed_1s34 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 21 . O3' . 22 . P . 22 . O5' . 22 . C5' parsed_1s34 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 22 . O3' . 23 . P . 23 . O5' . 23 . C5' parsed_1s34 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 1 . C3' . 1 . O3' . 2 . P . 2 . O5' parsed_1s34 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 2 . C3' . 2 . O3' . 3 . P . 3 . O5' parsed_1s34 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 3 . C3' . 3 . O3' . 4 . P . 4 . O5' parsed_1s34 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 4 . C3' . 4 . O3' . 5 . P . 5 . O5' parsed_1s34 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 5 . C3' . 5 . O3' . 6 . P . 6 . O5' parsed_1s34 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 6 . C3' . 6 . O3' . 7 . P . 7 . O5' parsed_1s34 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 7 . C3' . 7 . O3' . 8 . P . 8 . O5' parsed_1s34 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 8 . C3' . 8 . O3' . 9 . P . 9 . O5' parsed_1s34 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 9 . C3' . 9 . O3' . 10 . P . 10 . O5' parsed_1s34 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 10 . C3' . 10 . O3' . 11 . P . 11 . O5' parsed_1s34 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 11 . C3' . 11 . O3' . 12 . P . 12 . O5' parsed_1s34 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 12 . C3' . 12 . O3' . 13 . P . 13 . O5' parsed_1s34 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 13 . C3' . 13 . O3' . 14 . P . 14 . O5' parsed_1s34 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 14 . C3' . 14 . O3' . 15 . P . 15 . O5' parsed_1s34 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 15 . C3' . 15 . O3' . 16 . P . 16 . O5' parsed_1s34 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 16 . C3' . 16 . O3' . 17 . P . 17 . O5' parsed_1s34 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 17 . C3' . 17 . O3' . 18 . P . 18 . O5' parsed_1s34 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 18 . C3' . 18 . O3' . 19 . P . 19 . O5' parsed_1s34 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 19 . C3' . 19 . O3' . 20 . P . 20 . O5' parsed_1s34 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 20 . C3' . 20 . O3' . 21 . P . 21 . O5' parsed_1s34 1
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 21 . C3' . 21 . O3' . 22 . P . 22 . O5' parsed_1s34 1
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . . 22 . C3' . 22 . O3' . 23 . P . 23 . O5' parsed_1s34 1
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 220.0 . . 9 . P . 9 . O5' . 9 . C5' . 9 . C4' parsed_1s34 1
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 220.0 . . 10 . P . 10 . O5' . 10 . C5' . 10 . C4' parsed_1s34 1
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 220.0 . . 21 . P . 21 . O5' . 21 . C5' . 21 . C4' parsed_1s34 1
85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 220.0 . . 22 . P . 22 . O5' . 22 . C5' . 22 . C4' parsed_1s34 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
;
TORSION ANGLE RESTRAINTS
Torsion angle constraints about delta and nu 0
to apply c3 or c2 prime endo sugar pucker
Angles determined from model built A-form/B-form ribose
3'ENDO SUGAR CONSTRAINTS (for residues 1,2,3,4,5,9,15,16,17,18,19,20,21,22,23)
;
1 1 6 82 parsed_1s34 1
2
;
2'ENDO SUGAR CONSTRAINTS (for residues 11,12)
-determined by strong H1'-H2' coupling, Weak H3'-H4' coupling, C3'>C2' chem shifts
;
112 1 115 2 parsed_1s34 1
3
;
UNCONSTRAINED SUGAR PUCKER (residues 6,7,8,10,13,14,23)
Epsilon torsion angles
trans
for residues 6,10,17,20,21,22
trans o g- for 3,4,9,11,12,13,14; J H3'-P > 5 Hz, no info C2'-P
G1 trans
assign ( resid 1 and name C4')
( resid 1 and name C3')
( resid 1 and name O3')
( resid 2 and name P ) 1.0 210.0 40.0 2
G2 trans
assign ( resid 2 and name C4')
( resid 2 and name C3')
( resid 2 and name O3')
( resid 3 and name P ) 1.0 210.0 40.0 2
G3 trans g-
;
133 1 151 13 parsed_1s34 1
4 "G4 trans g-" 156 1 156 13 parsed_1s34 1
5
;
A5 trans
assign ( resid 5 and name C4')
( resid 5 and name C3')
( resid 5 and name O3')
( resid 6 and name P ) 1.0 210.0 40.0 2
G6 trans
assign ( resid 6 and name C4')
( resid 6 and name C3')
( resid 6 and name O3')
( resid 7 and name P ) 1.0 210.0 40.0 2
G9 trans g-
;
161 1 171 13 parsed_1s34 1
6
;
U10 trans
assign ( resid 10 and name C4')
( resid 10 and name C3')
( resid 10 and name O3')
( resid 11 and name P ) 1.0 210.0 40.0 2
U11 trans g-
assign ( resid 11 and name C4')
( resid 11 and name C3')
( resid 11 and name O3')
( resid 12 and name P ) 1.0 235.0 65.0 2
U12 trans g-
assign ( resid 12 and name C4')
( resid 12 and name C3')
( resid 12 and name O3')
( resid 13 and name P ) 1.0 235.0 65.0 2
U13 trans g-
assign ( resid 13 and name C4')
( resid 13 and name C3')
( resid 13 and name O3')
( resid 14 and name P ) 1.0 235.0 65.0 2
U14 trans g-
assign ( resid 14 and name C4')
( resid 14 and name C3')
( resid 14 and name O3')
( resid 15 and name P ) 1.0 235.0 65.0 2
U17 trans
;
176 1 201 12 parsed_1s34 1
7 "U20 trans" 206 1 206 11 parsed_1s34 1
8 "U21 trans" 211 1 211 11 parsed_1s34 1
9 "U22 trans" 217 1 217 11 parsed_1s34 1
10
;
backbone alpha + zeta constraints para NRS23
U12
U11 G13
U10 U14
G9 A15
G8 U16
U7 C17
G6 - C18
A5 - U19
G4 - U20
G3 - C21
G2 - C22
G1 - C23
5' 3'
****************************************************************************
alpha
****************************************************************************
G1 (no constraint: no 5' phosphate in molecular model)
G2
;
224 1 251 3 parsed_1s34 1
11 G3 256 1 258 3 parsed_1s34 1
12 G4 264 1 264 6 parsed_1s34 1
13 A5 271 1 271 6 parsed_1s34 1
14 G6 278 1 278 6 parsed_1s34 1
15 U7 284 1 286 3 parsed_1s34 1
16 G8 291 1 293 3 parsed_1s34 1
17 G9 298 1 300 3 parsed_1s34 1
18 U10 305 1 307 3 parsed_1s34 1
19 U11 312 1 314 3 parsed_1s34 1
20 U12 319 1 321 3 parsed_1s34 1
21 G13 326 1 328 3 parsed_1s34 1
22 U14 333 1 335 3 parsed_1s34 1
23 A15 340 1 342 3 parsed_1s34 1
24 A16 348 1 350 2 parsed_1s34 1
25 C17 356 1 358 2 parsed_1s34 1
26 C18 363 1 365 2 parsed_1s34 1
27 C19 371 1 373 2 parsed_1s34 1
28 C20 379 1 381 2 parsed_1s34 1
29 C21 387 1 389 2 parsed_1s34 1
30 C22 394 1 396 2 parsed_1s34 1
31 C23 401 1 403 2 parsed_1s34 1
32
;
****************************************************************************
zeta
****************************************************************************
note: since all P31 shifts cluster together, alpha and zeta are being
constrained to within exclude the trans conformation
G1
;
409 1 420 3 parsed_1s34 1
33 G2 425 1 427 3 parsed_1s34 1
34 G3 432 1 434 3 parsed_1s34 1
35 G4 439 1 441 3 parsed_1s34 1
36 A5 446 1 448 3 parsed_1s34 1
37 G6 453 1 455 3 parsed_1s34 1
38 U7 460 1 462 3 parsed_1s34 1
39 G8 467 1 469 3 parsed_1s34 1
40 G9 474 1 476 3 parsed_1s34 1
41 U10 481 1 483 3 parsed_1s34 1
42 U11 488 1 490 3 parsed_1s34 1
43 U12 495 1 497 3 parsed_1s34 1
44 G13 502 1 504 3 parsed_1s34 1
45 U14 509 1 511 3 parsed_1s34 1
46 A15 517 1 518 2 parsed_1s34 1
47 U16 524 1 525 2 parsed_1s34 1
48 C17 531 1 532 2 parsed_1s34 1
49 C18 538 1 539 2 parsed_1s34 1
50 C19 545 1 546 2 parsed_1s34 1
51 U20 553 1 554 2 parsed_1s34 1
52 C21 560 1 561 2 parsed_1s34 1
53 C22 567 1 568 2 parsed_1s34 1
54
;
Beta torsion angle constraints
From Szypersky method, trans for 13 and 22
from H5' and '' > 5Hz, trans for 9, 10, 11 and 21
G9
;
574 1 578 4 parsed_1s34 1
55 U10 584 1 584 5 parsed_1s34 1
56
;
U11
assign ( resid 11 and name P )
( resid 11 and name O5')
( resid 11 and name C5')
( resid 11 and name C4') 1.0 180.0 40.0 2
U13
assign ( resid 13 and name P )
( resid 13 and name O5')
( resid 13 and name C5')
( resid 13 and name C4') 1.0 180.0 40.0 2
C21
;
590 1 602 5 parsed_1s34 1
57 C22 608 1 608 5 parsed_1s34 1
stop_
save_
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