NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
512633 |
2lb9   |
15717 | cing | 2-parsed | STAR | distance | NOE | ambi | 16 |
data_2lb9_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lb9
_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_2lb9 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lb9
_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 2lb9 "Master copy" parsed_2lb9
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lb9
_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 2lb9.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lb9 1
1 2lb9.mr . . XPLOR/CNS 2 distance NOE ambi 1098 parsed_2lb9 1
1 2lb9.mr . . XPLOR/CNS 3 "dipolar coupling" "Not applicable" "Not applicable" 6 parsed_2lb9 1
1 2lb9.mr . . XPLOR/CNS 4 distance NOE ambi 16 parsed_2lb9 1
1 2lb9.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2lb9 1
1 2lb9.mr . . XPLOR/CNS 6 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2lb9 1
1 2lb9.mr . . XPLOR/CNS 7 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2lb9 1
1 2lb9.mr . . XPLOR/CNS 8 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2lb9 1
1 2lb9.mr . . XPLOR/CNS 9 distance "hydrogen bond" simple 0 parsed_2lb9 1
1 2lb9.mr . . XPLOR/CNS 10 distance NOE ambi 0 parsed_2lb9 1
1 2lb9.mr . . "MR format" 11 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lb9 1
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2lb9
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 4
_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_2lb9 1
2 1 . . . parsed_2lb9 1
3 1 . . . parsed_2lb9 1
4 1 . . . parsed_2lb9 1
5 1 . . . parsed_2lb9 1
6 1 . . . parsed_2lb9 1
7 1 . . . parsed_2lb9 1
8 1 . . . parsed_2lb9 1
9 1 . . . parsed_2lb9 1
10 1 . . . parsed_2lb9 1
11 1 . . . parsed_2lb9 1
12 1 . . . parsed_2lb9 1
13 1 . . . parsed_2lb9 1
14 1 . . . parsed_2lb9 1
15 1 . . . parsed_2lb9 1
16 1 . . . parsed_2lb9 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 . . . . . . . . . 138 . HND parsed_2lb9 1
1 1 2 . . . . . . . . . 165 . HD1# parsed_2lb9 1
1 1 2 . . . . . . . . . 165 . HD2# parsed_2lb9 1
2 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
2 1 2 . . . . . . . . . 167 . HG1# parsed_2lb9 1
2 1 2 . . . . . . . . . 167 . HG2# parsed_2lb9 1
3 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
3 1 2 . . . . . . . . . 103 . HG11 parsed_2lb9 1
3 1 2 . . . . . . . . . 103 . HG12 parsed_2lb9 1
4 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
4 1 2 . . . . . . . . . 153 . HG1# parsed_2lb9 1
4 1 2 . . . . . . . . . 153 . HG2# parsed_2lb9 1
5 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
5 1 2 . . . . . . . . . 143 . HG parsed_2lb9 1
6 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
6 1 2 . . . . . . . . . 153 . HG1# parsed_2lb9 1
6 1 2 . . . . . . . . . 153 . HG2# parsed_2lb9 1
7 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
7 1 2 . . . . . . . . . 138 . HAD# parsed_2lb9 1
8 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
8 1 2 . . . . . . . . . 138 . HAC# parsed_2lb9 1
9 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
9 1 2 . . . . . . . . . 146 . HG1 parsed_2lb9 1
9 1 2 . . . . . . . . . 146 . HG2 parsed_2lb9 1
10 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
10 1 2 . . . . . . . . . 54 . HB1 parsed_2lb9 1
10 1 2 . . . . . . . . . 54 . HB2 parsed_2lb9 1
11 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
11 1 2 . . . . . . . . . 151 . HB1 parsed_2lb9 1
11 1 2 . . . . . . . . . 151 . HB2 parsed_2lb9 1
12 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
12 1 2 . . . . . . . . . 138 . HAP1 parsed_2lb9 1
13 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
13 1 2 . . . . . . . . . 142 . HE1 parsed_2lb9 1
13 1 2 . . . . . . . . . 142 . HE2 parsed_2lb9 1
14 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
14 1 2 . . . . . . . . . 142 . HD1 parsed_2lb9 1
14 1 2 . . . . . . . . . 142 . HD2 parsed_2lb9 1
15 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
15 1 2 . . . . . . . . . 82 . HE1 parsed_2lb9 1
15 1 2 . . . . . . . . . 82 . HE2 parsed_2lb9 1
16 1 1 . . . . . . . . . 138 . HND parsed_2lb9 1
16 1 2 . . . . . . . . . 169 . HE2 parsed_2lb9 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 . . . . . 4.8 2.9 6.7 parsed_2lb9 1
2 1 . . . . . 3.3 2.0 4.6 parsed_2lb9 1
3 1 . . . . . 4.8 2.9 6.7 parsed_2lb9 1
4 1 . . . . . 4.8 2.9 6.7 parsed_2lb9 1
5 1 . . . . . 4.8 2.9 6.7 parsed_2lb9 1
6 1 . . . . . 4.8 2.9 6.7 parsed_2lb9 1
7 1 . . . . . 4.8 2.9 6.7 parsed_2lb9 1
8 1 . . . . . 1.8 1.1 2.5 parsed_2lb9 1
9 1 . . . . . 4.8 2.9 6.7 parsed_2lb9 1
10 1 . . . . . 4.8 2.9 6.7 parsed_2lb9 1
11 1 . . . . . 4.8 2.9 6.7 parsed_2lb9 1
12 1 . . . . . 4.8 2.9 6.7 parsed_2lb9 1
13 1 . . . . . 3.3 2.0 4.6 parsed_2lb9 1
14 1 . . . . . 4.8 2.9 6.7 parsed_2lb9 1
15 1 . . . . . 4.8 2.9 6.7 parsed_2lb9 1
16 1 . . . . . 4.8 2.9 6.7 parsed_2lb9 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
;
! 5.38e3 weakest 9.14e4 strongest
! bins: (5.38e3 <-> 3.4e4) 4.8A+/-40%; (3.4e4 <-> 6.5e4) 3.3A+/-40%; (6.5e4 <-> 9.14e4) 1.8 +/-40%
- 0.247 1.82e4 ovl. or both?
;
1 1 4 31 parsed_2lb9 1
2
;
0.25
assign (resid 138 and name HND ) (resid 138 and name HAA# ) 4.8 1.9 1.9 !0.23
assign (resid 138 and name HND ) (resid 143 and (name HD1# or name HD2# )) 4.8 1.9 1.9 !0.230
- 0.459 4.26e4
;
5 88 8 17 parsed_2lb9 1
3
;
0.482
assign (resid 138 and name HND ) (resid 143 and (name HD2# or name HD1# )) 3.3 1.3 1.3 !0.430
- 0.744 1.44e4
!assign (resid 138 and name HND ) (resid 94 and (name HD1# or name HD2# )) 4.8 1.9 1.9 !0.742
!assign (resid 138 and name HND ) (resid 154 and (name HG2# or name HG1# )) 4.8 1.9 1.9 !0.740
!assign (resid 138 and name HND ) (resid 65 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !0.74
assign (resid 138 and name HND ) (resid 87 and name HD1# ) 4.8 1.9 1.9 !0.760
;
9 88 15 80 parsed_2lb9 1
4
;
0.770
!assign (resid 138 and name HND ) (resid 78 and (name HD2# or name HD1# )) 4.8 1.9 1.9 !0.71
!assign (resid 138 and name HND ) (resid 80 and (name HD2# or name HD1# )) 4.8 1.9 1.9 !0.783
- 0.902 1.73e4
;
16 88 19 17 parsed_2lb9 1
5
;
0.906
assign (resid 138 and name HND ) (resid 51 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !0.897
assign (resid 138 and name HND ) (resid 97 and (name HD1# or name HD2# )) 4.8 1.9 1.9 !0.896
assign (resid 138 and name HND ) (resid 63 and name HG2# ) 4.8 1.9 1.9 !0.875
assign (resid 138 and name HND ) (resid 53 and (name HG2# or name HG1# )) 4.8 1.9 1.9 !0.881
assign (resid 138 and name HND ) (resid 154 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !0.930
- 1.111 1.03e4
;
20 88 26 17 parsed_2lb9 1
6
;
1.120
assign (resid 138 and name HND ) (resid 91 and name HB# ) 4.8 1.9 1.9 !1.117
assign (resid 138 and name HND ) (resid 104 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !1.095
assign (resid 138 and name HND ) (resid 152 and name HG ) 4.8 1.9 1.9 !1.140
- 1.319 2.64e4
;
27 71 31 17 parsed_2lb9 1
7
;
1.312
assign (resid 138 and name HND ) (resid 135 and name HB ) 4.8 1.9 1.9 !1.330
- 1.595 1.60e4 Me-17 or Me-3'
;
32 88 34 32 parsed_2lb9 1
8
;
1.59
assign (resid 138 and name HND ) (resid 138 and name HAE# ) 4.8 1.9 1.9 !1.58
- 1.867 9.14e4 Me-13
;
35 73 37 23 parsed_2lb9 1
9
;
1.87
assign (resid 138 and name HND ) (resid 155 and (name HB1 or name HB2 )) 1.8 0.7 0.7 !1.855
assign (resid 138 and name HND ) (resid 154 and name HB ) 1.8 0.7 0.7 !1.880
assign (resid 138 and name HND ) (resid 166 and (name HB1 or name HB2 )) 1.8 0.7 0.7 !1.890
assign (resid 138 and name HND ) (resid 90 and (name HB1 or name HB2 )) 1.8 0.7 0.7 !1.855
- 2.038 5.38e3 noise?
assign (resid 138 and name HND ) (resid 153 and name HB ) 4.8 1.9 1.9 !2.068
!assign (resid 138 and name HND ) (resid 80 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.013
- 2.372 7.88e3
;
38 73 46 17 parsed_2lb9 1
10
;
2.40
!assign (resid 138 and name HND ) (resid 90 and (name HG1 or name HG2 )) 4.8 1.9 1.9 !2.319
- 2.631 1.01e4
;
47 86 49 17 parsed_2lb9 1
11
;
2.59
assign (resid 138 and name HND ) (resid 86 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.57
- 3.749 5.48e3
;
50 86 52 17 parsed_2lb9 1
12
;
3.772
assign (resid 138 and name HND ) (resid 143 and name HA ) 4.8 1.9 1.9 !3.721
!assign (resid 138 and name HND ) (resid 87 and name HA ) 4.8 1.9 1.9 !3.72
!assign (resid 138 and name HND ) (resid 150 and name HA ) 4.8 1.9 1.9
!assign (resid 138 and name HND ) (resid 81 and name HA ) 4.8 1.9 1.9
assign (resid 138 and name HND ) (resid 137 and (name HD2 or name HD1 )) 4.8 1.9 1.9 !3.70
assign (resid 138 and name HND ) (resid 85 and (name HA1 or name HA2 )) 4.8 1.9 1.9 !3.695
assign (resid 138 and name HND ) (resid 145 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !3.689
- 4.797 1.98e4
assign (resid 138 and name HND ) (resid 53 and name HA ) 4.8 1.9 1.9 !4.795
assign (resid 138 and name HND ) (resid 54 and name HA ) 4.8 1.9 1.9 !4.89
!assign (resid 138 and name HND ) (resid 165 and name HA ) 4.8 1.9 1.9 !4.9
!assign (resid 138 and name HND ) (resid 136 and name HA ) 4.8 1.9 1.9 !4.73
!assign (resid 138 and name HND ) (resid 102 and name HA ) 4.8 1.9 1.9 !4.718
!assign (resid 138 and name HND ) (resid 154 and name HA ) 4.8 1.9 1.9 !4.74
!assign (resid 138 and name HND ) (resid 77 and name HA ) 4.8 1.9 1.9
- 5.507 5.67e3 - PCB methine 15
;
53 86 69 34 parsed_2lb9 1
13
;
5.51 inferred
assign (resid 138 and name HND ) (resid 51 and name HA ) 4.8 1.9 1.9 !5.47
assign (resid 138 and name HND ) (resid 132 and name HA ) 4.8 1.9 1.9 !5.5
assign (resid 138 and name HND ) (resid 170 and name HA ) 4.8 1.9 1.9 !5.56
- 6.469 3.72e4
;
70 73 74 17 parsed_2lb9 1
14
;
6.530
assign (resid 138 and name HND ) (resid 100 and name HN ) 3.3 1.3 1.3 !6.442
assign (resid 138 and name HND ) (resid 54 and (name HE1 or name HE2 )) 3.3 1.3 1.3 !6.35
- 6.847 9.48e3
;
75 86 78 17 parsed_2lb9 1
15
;
6.82
assign (resid 138 and name HND ) (resid 99 and (name HE22 or name HE21 )) 4.8 1.9 1.9 !6.85
- 7.281 6.15e3
;
79 86 81 17 parsed_2lb9 1
16
;
7.28
assign (resid 138 and name HND ) (resid 169 and name HE1 ) 4.8 1.9 1.9 !7.28
!assign (resid 138 and name HND ) (resid 158 and name HD2 ) 4.8 1.9 1.9 !7.29
!assign (resid 138 and name HND ) (resid 56 and name HZ ) 4.8 1.9 1.9 !7.21
!assign (resid 138 and name HND ) (resid 87 and name HN ) 4.8 1.9 1.9
- 7.604 6.50e3 (must be the unassigned sc NHs of H139 or H169)
!assign (resid 138 and name HND ) (resid 63 and name HN ) 4.8 1.9 1.9 !7.559
!assign (resid 138 and name HND ) (resid 92 and name HN ) 4.8 1.9 1.9 !7.553
!assign (resid 138 and name HND ) (resid 132 and name HN ) 4.8 1.9 1.9 !7.562
!assign (resid 138 and name HND ) (resid 82 and (name HD1 or name HD2 )) 4.8 1.9 1.9 !7.53
assign (resid 138 and name HND ) (resid 139 and (name HE2 or name HD1 )) 4.8 1.9 1.9 !7.6?
assign (resid 138 and name HND ) (resid 169 and name HD1 ) 4.8 1.9 1.9 !7.6?
- 10.070 7.97e3
;
82 86 95 18 parsed_2lb9 1
17
;
10.07
assign (resid 138 and name HND ) (resid 169 and name HN ) 4.8 1.9 1.9 !10.151
!assign (resid 138 and name HND ) (resid 119 and name HE1 ) 4.8 1.9 1.9
;
96 72 98 73 parsed_2lb9 1
stop_
save_
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