NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
545902 |
2lib   |
17887 | cing | 2-parsed | STAR | dipolar coupling | 46 |
data_2lib_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lib
_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_2lib 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lib
_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 2lib "Master copy" parsed_2lib
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lib
_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 2lib.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lib 1
1 2lib.mr . . AMBER 2 "dihedral angle" "Not applicable" "Not applicable" 181 parsed_2lib 1
1 2lib.mr . . AMBER 3 distance NOE simple 246 parsed_2lib 1
1 2lib.mr . . AMBER 4 distance "hydrogen bond" simple 25 parsed_2lib 1
1 2lib.mr . . AMBER 5 distance NOE simple 27 parsed_2lib 1
1 2lib.mr . . AMBER 6 "dipolar coupling" "Not applicable" "Not applicable" 46 parsed_2lib 1
1 2lib.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lib 1
stop_
save_
save_AMBER_dipolar_coupling_6
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2lib
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 6
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint.ID
_RDC_constraint.Assembly_atom_ID_1
_RDC_constraint.Entity_assembly_ID_1
_RDC_constraint.Entity_ID_1
_RDC_constraint.Comp_index_ID_1
_RDC_constraint.Seq_ID_1
_RDC_constraint.Comp_ID_1
_RDC_constraint.Atom_ID_1
_RDC_constraint.Resonance_ID_1
_RDC_constraint.Assembly_atom_ID_2
_RDC_constraint.Entity_assembly_ID_2
_RDC_constraint.Entity_ID_2
_RDC_constraint.Comp_index_ID_2
_RDC_constraint.Seq_ID_2
_RDC_constraint.Comp_ID_2
_RDC_constraint.Atom_ID_2
_RDC_constraint.Resonance_ID_2
_RDC_constraint.RDC_val
_RDC_constraint.RDC_lower_bound
_RDC_constraint.RDC_upper_bound
_RDC_constraint.RDC_val_err
_RDC_constraint.Source_experiment_ID
_RDC_constraint.Auth_asym_ID_1
_RDC_constraint.Auth_seq_ID_1
_RDC_constraint.Auth_comp_ID_1
_RDC_constraint.Auth_atom_ID_1
_RDC_constraint.Auth_asym_ID_2
_RDC_constraint.Auth_seq_ID_2
_RDC_constraint.Auth_comp_ID_2
_RDC_constraint.Auth_atom_ID_2
_RDC_constraint.Entry_ID
_RDC_constraint.RDC_constraint_list_ID
1 . . . . . . . . . . . . . . . . . 4.3 4.3 . . 2lib_ambr001 2 THY C1' 2lib_ambr001 2 THY H1' parsed_2lib 1
2 . . . . . . . . . . . . . . . . . 5.2 5.2 . . 2lib_ambr001 5 ADE C1' 2lib_ambr001 5 ADE H1' parsed_2lib 1
3 . . . . . . . . . . . . . . . . . 4.1 4.1 . . 2lib_ambr001 6 GUA C1' 2lib_ambr001 6 GUA H1' parsed_2lib 1
4 . . . . . . . . . . . . . . . . . 6.3 6.3 . . 2lib_ambr001 7 GUA C1' 2lib_ambr001 7 GUA H1' parsed_2lib 1
5 . . . . . . . . . . . . . . . . . 1.9 1.9 . . 2lib_ambr001 9 CYT C1' 2lib_ambr001 9 CYT H1' parsed_2lib 1
6 . . . . . . . . . . . . . . . . . 5.8 5.8 . . 2lib_ambr001 10 GUA C1' 2lib_ambr001 10 GUA H1' parsed_2lib 1
7 . . . . . . . . . . . . . . . . . -2.2 -2.2 . . 2lib_ambr002 1 CYT C1' 2lib_ambr002 1 CYT H1' parsed_2lib 1
8 . . . . . . . . . . . . . . . . . 9.8 9.8 . . 2lib_ambr002 2 GUA C1' 2lib_ambr002 2 GUA H1' parsed_2lib 1
9 . . . . . . . . . . . . . . . . . 0.3 0.3 . . 2lib_ambr002 3 THY C1' 2lib_ambr002 3 THY H1' parsed_2lib 1
10 . . . . . . . . . . . . . . . . . 0.6 0.6 . . 2lib_ambr002 6 THY C1' 2lib_ambr002 6 THY H1' parsed_2lib 1
11 . . . . . . . . . . . . . . . . . 9.0 9.0 . . 2lib_ambr002 7 GUA C1' 2lib_ambr002 7 GUA H1' parsed_2lib 1
12 . . . . . . . . . . . . . . . . . 2.5 2.5 . . 2lib_ambr002 8 GUA C1' 2lib_ambr002 8 GUA H1' parsed_2lib 1
13 . . . . . . . . . . . . . . . . . -0.6 -0.6 . . 2lib_ambr001 3 CYT C3' 2lib_ambr001 3 CYT H3' parsed_2lib 1
14 . . . . . . . . . . . . . . . . . 3.4 11.1 . . 2lib_ambr001 4 CYT C3' 2lib_ambr001 4 CYT H3' parsed_2lib 1
15 . . . . . . . . . . . . . . . . . 2.0 2.0 . . 2lib_ambr001 10 GUA C3' 2lib_ambr001 10 GUA H3' parsed_2lib 1
16 . . . . . . . . . . . . . . . . . -2.8 -2.8 . . 2lib_ambr002 1 CYT C3' 2lib_ambr002 1 CYT H3' parsed_2lib 1
17 . . . . . . . . . . . . . . . . . 0.5 0.5 . . 2lib_ambr002 2 GUA C3' 2lib_ambr002 2 GUA H3' parsed_2lib 1
18 . . . . . . . . . . . . . . . . . 7.5 7.5 . . 2lib_ambr002 5 CYT C3' 2lib_ambr002 5 CYT H3' parsed_2lib 1
19 . . . . . . . . . . . . . . . . . 14.1 14.1 . . 2lib_ambr002 6 THY C3' 2lib_ambr002 6 THY H3' parsed_2lib 1
20 . . . . . . . . . . . . . . . . . 7.5 7.5 . . 2lib_ambr002 8 GUA C3' 2lib_ambr002 8 GUA H3' parsed_2lib 1
21 . . . . . . . . . . . . . . . . . 4.6 4.6 . . 2lib_ambr002 9 ADE C3' 2lib_ambr002 9 ADE H3' parsed_2lib 1
22 . . . . . . . . . . . . . . . . . -1.7 -1.7 . . 2lib_ambr002 10 CYT C3' 2lib_ambr002 10 CYT H3' parsed_2lib 1
23 . . . . . . . . . . . . . . . . . 6.4 6.4 . . 2lib_ambr001 2 THY C6 2lib_ambr001 2 THY H6 parsed_2lib 1
24 . . . . . . . . . . . . . . . . . 10.9 10.9 . . 2lib_ambr001 5 ADE C8 2lib_ambr001 5 ADE H8 parsed_2lib 1
25 . . . . . . . . . . . . . . . . . 12.3 12.3 . . 2lib_ambr001 6 GUA C8 2lib_ambr001 6 GUA H8 parsed_2lib 1
26 . . . . . . . . . . . . . . . . . 12.0 12.0 . . 2lib_ambr001 7 GUA C8 2lib_ambr001 7 GUA H8 parsed_2lib 1
27 . . . . . . . . . . . . . . . . . 3.0 3.0 . . 2lib_ambr001 8 ADE C8 2lib_ambr001 8 ADE H8 parsed_2lib 1
28 . . . . . . . . . . . . . . . . . -2.7 -2.7 . . 2lib_ambr001 9 CYT C6 2lib_ambr001 9 CYT H6 parsed_2lib 1
29 . . . . . . . . . . . . . . . . . 0.6 0.6 . . 2lib_ambr001 10 GUA C8 2lib_ambr001 10 GUA H8 parsed_2lib 1
30 . . . . . . . . . . . . . . . . . 1.9 1.9 . . 2lib_ambr002 1 CYT C6 2lib_ambr002 1 CYT H6 parsed_2lib 1
31 . . . . . . . . . . . . . . . . . 8.8 8.8 . . 2lib_ambr002 2 GUA C8 2lib_ambr002 2 GUA H8 parsed_2lib 1
32 . . . . . . . . . . . . . . . . . 1.7 1.7 . . 2lib_ambr002 3 THY C6 2lib_ambr002 3 THY H6 parsed_2lib 1
33 . . . . . . . . . . . . . . . . . 10.6 10.6 . . 2lib_ambr002 5 CYT C6 2lib_ambr002 5 CYT H6 parsed_2lib 1
34 . . . . . . . . . . . . . . . . . 12.4 12.4 . . 2lib_ambr002 6 THY C6 2lib_ambr002 6 THY H6 parsed_2lib 1
35 . . . . . . . . . . . . . . . . . 7.8 7.8 . . 2lib_ambr002 7 GUA C8 2lib_ambr002 7 GUA H8 parsed_2lib 1
36 . . . . . . . . . . . . . . . . . 3.6 3.6 . . 2lib_ambr002 8 GUA C8 2lib_ambr002 8 GUA H8 parsed_2lib 1
37 . . . . . . . . . . . . . . . . . 3.2 3.2 . . 2lib_ambr002 9 ADE C8 2lib_ambr002 9 ADE H8 parsed_2lib 1
38 . . . . . . . . . . . . . . . . . 6.5 6.5 . . 2lib_ambr002 10 CYT C6 2lib_ambr002 10 CYT H6 parsed_2lib 1
39 . . . . . . . . . . . . . . . . . 6.2 6.2 . . 2lib_ambr001 5 ADE C2 2lib_ambr001 5 ADE H2 parsed_2lib 1
40 . . . . . . . . . . . . . . . . . 10.9 10.9 . . 2lib_ambr001 8 ADE C2 2lib_ambr001 8 ADE H2 parsed_2lib 1
41 . . . . . . . . . . . . . . . . . 5.2 5.2 . . 2lib_ambr002 9 ADE C2 2lib_ambr002 9 ADE H2 parsed_2lib 1
42 . . . . . . . . . . . . . . . . . 8.4 8.4 . . 2lib_ambr001 4 CYT C5 2lib_ambr001 4 CYT H5 parsed_2lib 1
43 . . . . . . . . . . . . . . . . . 6.9 6.9 . . 2lib_ambr001 9 CYT C5 2lib_ambr001 9 CYT H5 parsed_2lib 1
44 . . . . . . . . . . . . . . . . . -0.1 -0.1 . . 2lib_ambr002 1 CYT C5 2lib_ambr002 1 CYT H5 parsed_2lib 1
45 . . . . . . . . . . . . . . . . . 4.8 4.8 . . 2lib_ambr002 5 CYT C5 2lib_ambr002 5 CYT H5 parsed_2lib 1
46 . . . . . . . . . . . . . . . . . 4.3 4.3 . . 2lib_ambr002 10 CYT C5 2lib_ambr002 10 CYT H5 parsed_2lib 1
stop_
loop_
_RDC_constraint_parse_err.ID
_RDC_constraint_parse_err.Content
_RDC_constraint_parse_err.Begin_line
_RDC_constraint_parse_err.Begin_column
_RDC_constraint_parse_err.End_line
_RDC_constraint_parse_err.End_column
_RDC_constraint_parse_err.Entry_ID
_RDC_constraint_parse_err.RDC_constraint_list_ID
1
;
&align
ndip=46, dcut=1.0, freezemol=True,
s11=-5.336, s22=-0.075, s12=17.232, s13=8.403, s23=34.885,
;
1 2 3 61 parsed_2lib 1
2 "(1)= 7.84665, dij(1)= 1.09, dwt(1)=1.00000," 4 61 4 103 parsed_2lib 1
3 "(2)= 7.84665, dij(2)= 1.09, dwt(2)=1.00000," 5 63 5 105 parsed_2lib 1
4 "(3)= 7.84665, dij(3)= 1.09, dwt(3)=1.00000," 6 63 6 105 parsed_2lib 1
5 "(4)= 7.84665, dij(4)= 1.09, dwt(4)=1.00000," 7 63 7 105 parsed_2lib 1
6 "(5)= 7.84665, dij(5)= 1.09, dwt(5)=1.00000," 8 63 8 105 parsed_2lib 1
7 "(6)= 7.84665, dij(6)= 1.09, dwt(6)=1.00000," 9 63 9 105 parsed_2lib 1
8 "(7)= 7.84665, dij(7)= 1.09, dwt(7)=1.00000," 10 65 10 107 parsed_2lib 1
9 "(8)= 7.84665, dij(8)= 1.09, dwt(8)=1.00000," 11 63 11 105 parsed_2lib 1
10 "(9)= 7.84665, dij(9)= 1.09, dwt(9)=1.00000," 12 63 12 105 parsed_2lib 1
11 "(10)= 7.84665, dij(10)= 1.09, dwt(10)=1.00000," 13 67 13 112 parsed_2lib 1
12 "(11)= 7.84665, dij(11)= 1.09, dwt(11)=1.00000," 14 67 14 112 parsed_2lib 1
13 "(12)= 7.84665, dij(12)= 1.09, dwt(12)=1.00000," 15 67 15 112 parsed_2lib 1
14 "(13)= 7.84665, dij(13)= 1.09, dwt(13)=1.00000," 16 67 16 112 parsed_2lib 1
15 "(14)= 7.84665, dij(14)= 1.09, dwt(14)=1.00000," 17 68 17 113 parsed_2lib 1
16 "(15)= 7.84665, dij(15)= 1.09, dwt(15)=1.00000," 18 67 18 112 parsed_2lib 1
17 "(16)= 7.84665, dij(16)= 1.09, dwt(16)=1.00000," 19 69 19 114 parsed_2lib 1
18 "(17)= 7.84665, dij(17)= 1.09, dwt(17)=1.00000," 20 67 20 112 parsed_2lib 1
19 "(18)= 7.84665, dij(18)= 1.09, dwt(18)=1.00000," 21 67 21 112 parsed_2lib 1
20 "(19)= 7.84665, dij(19)= 1.09, dwt(19)=1.00000," 22 69 22 114 parsed_2lib 1
21 "(20)= 7.84665, dij(20)= 1.09, dwt(20)=1.00000," 23 67 23 112 parsed_2lib 1
22 "(21)= 7.84665, dij(21)= 1.09, dwt(21)=1.00000," 24 67 24 112 parsed_2lib 1
23 "(22)= 7.84665, dij(22)= 1.09, dwt(22)=1.00000," 25 69 25 114 parsed_2lib 1
24 "(23)= 7.84665, dij(23)= 1.09, dwt(23)=1.00000," 26 66 26 111 parsed_2lib 1
25 "(24)= 7.84665, dij(24)= 1.09, dwt(24)=1.00000," 27 69 27 114 parsed_2lib 1
26 "(25)= 7.84665, dij(25)= 1.09, dwt(25)=1.00000," 28 69 28 114 parsed_2lib 1
27 "(26)= 7.84665, dij(26)= 1.09, dwt(26)=1.00000," 29 69 29 114 parsed_2lib 1
28 "(27)= 7.84665, dij(27)= 1.09, dwt(27)=1.00000," 30 67 30 112 parsed_2lib 1
29 "(28)= 7.84665, dij(28)= 1.09, dwt(28)=1.00000," 31 69 31 114 parsed_2lib 1
30 "(29)= 7.84665, dij(29)= 1.09, dwt(29)=1.00000," 32 67 32 112 parsed_2lib 1
31 "(30)= 7.84665, dij(30)= 1.09, dwt(30)=1.00000," 33 67 33 112 parsed_2lib 1
32 "(31)= 7.84665, dij(31)= 1.09, dwt(31)=1.00000," 34 67 34 112 parsed_2lib 1
33 "(32)= 7.84665, dij(32)= 1.09, dwt(32)=1.00000," 35 67 35 112 parsed_2lib 1
34 "(33)= 7.84665, dij(33)= 1.09, dwt(33)=1.00000," 36 69 36 114 parsed_2lib 1
35 "(34)= 7.84665, dij(34)= 1.09, dwt(34)=1.00000," 37 69 37 114 parsed_2lib 1
36 "(35)= 7.84665, dij(35)= 1.09, dwt(35)=1.00000," 38 67 38 112 parsed_2lib 1
37 "(36)= 7.84665, dij(36)= 1.09, dwt(36)=1.00000," 39 67 39 112 parsed_2lib 1
38 "(37)= 7.84665, dij(37)= 1.09, dwt(37)=1.00000," 40 68 40 113 parsed_2lib 1
39 "(38)= 7.84665, dij(38)= 1.09, dwt(38)=1.00000," 41 67 41 112 parsed_2lib 1
40 "(39)= 7.84665, dij(39)= 1.09, dwt(39)=1.00000," 42 67 42 112 parsed_2lib 1
41 "(40)= 7.84665, dij(40)= 1.09, dwt(40)=1.00000," 43 69 43 114 parsed_2lib 1
42 "(41)= 7.84665, dij(41)= 1.09, dwt(41)=1.00000," 44 67 44 112 parsed_2lib 1
43 "(42)= 7.84665, dij(42)= 1.09, dwt(42)=1.00000," 45 67 45 112 parsed_2lib 1
44 "(43)= 7.84665, dij(43)= 1.09, dwt(43)=1.00000," 46 67 46 112 parsed_2lib 1
45 "(44)= 7.84665, dij(44)= 1.09, dwt(44)=1.00000," 47 69 47 114 parsed_2lib 1
46 "(45)= 7.84665, dij(45)= 1.09, dwt(45)=1.00000," 48 67 48 112 parsed_2lib 1
47
;
(46)= 7.84665, dij(46)= 1.09, dwt(46)=1.00000,
/
;
49 67 51 4 parsed_2lib 1
stop_
save_
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