NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
49367 |
2jss   |
15393 | cing | 2-parsed | STAR | dihedral angle | 22 |
data_2jss_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2jss
_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_2jss 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2jss
_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 2jss "Master copy" parsed_2jss
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2jss
_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 2jss.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2jss 1
1 2jss.mr . . XPLOR/CNS 2 distance NOE simple 1162 parsed_2jss 1
1 2jss.mr . . XPLOR/CNS 3 distance NOE simple 343 parsed_2jss 1
1 2jss.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 22 parsed_2jss 1
1 2jss.mr . . XPLOR/CNS 5 "coupling constant" "Not applicable" "Not applicable" 0 parsed_2jss 1
1 2jss.mr . . XPLOR/CNS 6 distance "hydrogen bond" simple 0 parsed_2jss 1
1 2jss.mr . . XPLOR/CNS 7 distance NOE simple 0 parsed_2jss 1
1 2jss.mr . . XPLOR/CNS 8 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2jss 1
1 2jss.mr . . XPLOR/CNS 9 "coupling constant" "Not applicable" "Not applicable" 0 parsed_2jss 1
1 2jss.mr . . XPLOR/CNS 10 distance NOE simple 0 parsed_2jss 1
1 2jss.mr . . XPLOR/CNS 11 distance NOE simple 0 parsed_2jss 1
1 2jss.mr . . XPLOR/CNS 12 unknown "Not applicable" "Not applicable" 0 parsed_2jss 1
1 2jss.mr . . XPLOR/CNS 13 distance "hydrogen bond" simple 0 parsed_2jss 1
1 2jss.mr . . "MR format" 14 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2jss 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2jss
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165.35 -84.35 . B 10 . c B 11 . n B 11 . ca B 11 . c parsed_2jss 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.24 -25.24 . B 12 . c B 13 . n B 13 . ca B 13 . c parsed_2jss 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -109.81 -29.81 . B 13 . c B 14 . n B 14 . ca B 14 . c parsed_2jss 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -137.50 -57.50 . B 15 . c B 16 . n B 16 . ca B 16 . c parsed_2jss 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -107.62 -27.62 . B 52 . c B 53 . n B 53 . ca B 53 . c parsed_2jss 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -103.52 -23.52 . B 53 . c B 54 . n B 54 . ca B 54 . c parsed_2jss 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -102.58 -22.58 . B 54 . c B 55 . n B 55 . ca B 55 . c parsed_2jss 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -103.37 -23.37 . B 55 . c B 56 . n B 56 . ca B 56 . c parsed_2jss 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -103.72 -23.72 . B 56 . c B 57 . n B 57 . ca B 57 . c parsed_2jss 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -108.34 -28.34 . B 57 . c B 58 . n B 58 . ca B 58 . c parsed_2jss 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -112.77 -32.77 . B 58 . c B 59 . n B 59 . ca B 59 . c parsed_2jss 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.28 9.72 . B 11 . n B 11 . ca B 11 . c B 12 . n parsed_2jss 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84.61 -4.61 . B 13 . n B 13 . ca B 13 . c B 14 . n parsed_2jss 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.22 10.78 . B 14 . n B 14 . ca B 14 . c B 15 . n parsed_2jss 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.22 21.78 . B 16 . n B 16 . ca B 16 . c B 17 . n parsed_2jss 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.48 4.52 . B 52 . n B 52 . ca B 52 . c B 53 . n parsed_2jss 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.08 -0.08 . B 53 . n B 53 . ca B 53 . c B 54 . n parsed_2jss 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.70 -2.70 . B 54 . n B 54 . ca B 54 . c B 55 . n parsed_2jss 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.00 0.00 . B 55 . n B 55 . ca B 55 . c B 56 . n parsed_2jss 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.74 -2.74 . B 56 . n B 56 . ca B 56 . c B 57 . n parsed_2jss 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.46 -0.46 . B 57 . n B 57 . ca B 57 . c B 58 . n parsed_2jss 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.70 1.30 . B 58 . n B 58 . ca B 58 . c B 59 . n parsed_2jss 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 "1. D 11 Phi -124.85 +/- 30.50 (-95.35 to -34.35)" 1 1 1 51 parsed_2jss 1
2 "2. K 13 Phi -65.24 +/- 14.70 (-79.94 to -50.54)" 8 1 8 50 parsed_2jss 1
3 "3. L 14 Phi -69.81 +/- 31.96 (-101.77 to -37.85)" 15 1 15 51 parsed_2jss 1
4 "4. A 16 Phi -72.50 +/- 35.84 (-108.34 to -36.66)" 22 1 22 51 parsed_2jss 1
5
;
5. I 49 Phi -112.63 +/- 30.60 (-143.23 to -82.03)
assign (segid B and resid 48 and name c)
(segid B and resid 49 and name n)
(segid B and resid 49 and name ca)
(segid B and resid 49 and name c) 1.0 -112.63 40.0 2
6. K 52 Phi -66.11 +/- 15.12 (-81.23 to -50.99)
assign (segid B and resid 51 and name c)
(segid B and resid 52 and name n)
(segid B and resid 52 and name ca)
(segid B and resid 52 and name c) 1.0 -66.11 40.0 2
7. K 53 Phi -67.62 +/- 14.98 (-82.60 to -52.64)
;
29 1 43 50 parsed_2jss 1
6 "8. T 54 Phi -63.52 +/- 8.64 (-72.16 to -54.88)" 50 1 50 49 parsed_2jss 1
7 "9. A 55 Phi -62.58 +/- 9.22 (-71.80 to -53.36)" 57 1 57 49 parsed_2jss 1
8 "10. E 56 Phi -63.37 +/- 11.22 (-74.59 to -52.15)" 64 1 64 51 parsed_2jss 1
9 "11. E 57 Phi -63.72 +/- 11.06 (-74.78 to -52.66)" 71 1 71 51 parsed_2jss 1
10 "12. L 58 Phi -68.34 +/- 14.26 (-82.60 to -54.08)" 78 1 78 51 parsed_2jss 1
11 "13. D 59 Phi -62.77 +/- 14.26 (-77.03 to -48.51)" 85 1 85 51 parsed_2jss 1
12 "14. D 11 Psi -30.28 +/- 48.28 (-78.56 to 18.00)" 93 1 93 50 parsed_2jss 1
13 "15. K 13 Psi -42.61 +/- 12.98 (-55.59 to -29.63)" 100 1 100 51 parsed_2jss 1
14 "16. L 14 Psi -29.22 +/- 46.00 (-75.22 to 16.78)" 107 1 107 50 parsed_2jss 1
15 "17. A 16 Psi -23.22 +/- 58.30 (-81.52 to 35.08)" 114 1 114 50 parsed_2jss 1
16
;
18. I 49 Psi 129.07 +/- 28.96 (100.11 to 158.03)
assign (segid B and resid 49 and name n)
(segid B and resid 49 and name ca)
(segid B and resid 49 and name c)
(segid B and resid 50 and name n) 1.0 129.07 40.0 2
19. K 52 Psi -38.48 +/- 11.84 (-50.32 to -26.64)
;
121 1 128 51 parsed_2jss 1
17 "20. K 53 Psi -40.08 +/- 8.90 (-48.98 to -31.18)" 135 1 135 50 parsed_2jss 1
18 "21. T 54 Psi -42.70 +/- 10.56 (-53.26 to -32.14)" 142 1 142 51 parsed_2jss 1
19 "22. A 55 Psi -40.00 +/- 10.00 (-50.00 to -30.00)" 149 1 149 51 parsed_2jss 1
20 "23. E 56 Psi -42.74 +/- 12.34 (-55.08 to -30.40)" 156 1 156 51 parsed_2jss 1
21 "24. E 57 Psi -40.46 +/- 10.34 (-50.80 to -30.12)" 163 1 163 51 parsed_2jss 1
22 "25. L 58 Psi -38.70 +/- 9.12 (-47.82 to -29.58)" 170 1 170 50 parsed_2jss 1
23
;
26. D 59 Psi -40.01 +/- 16.38 (-56.39 to -23.63)
assign (segid B and resid 59 and name n)
(segid B and resid 59 and name ca)
(segid B and resid 59 and name c)
(segid B and resid 60 and name n) 1.0 -40.01 40.0 2
;
177 1 182 67 parsed_2jss 1
24 "message=off echo=off" 183 1 183 28 parsed_2jss 1
stop_
save_
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