NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
51452 |
2k78   |
15913 | cing | 2-parsed | STAR | distance | NOE | simple | 32 |
data_2k78_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2k78
_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_2k78 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2k78
_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 2k78 "Master copy" parsed_2k78
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2k78
_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 2k78.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2k78 1
1 2k78.mr . . XPLOR/CNS 2 distance NOE ambi 1533 parsed_2k78 1
1 2k78.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 208 parsed_2k78 1
1 2k78.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 83 parsed_2k78 1
1 2k78.mr . . XPLOR/CNS 5 distance NOE simple 32 parsed_2k78 1
1 2k78.mr . . XPLOR/CNS 6 "coupling constant" "Not applicable" "Not applicable" 0 parsed_2k78 1
1 2k78.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2k78 1
stop_
save_
save_CNS/XPLOR_distance_constraints_5
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2k78
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 5
_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_2k78 1
2 1 . . . parsed_2k78 1
3 1 . . . parsed_2k78 1
4 1 . . . parsed_2k78 1
5 1 . . . parsed_2k78 1
6 1 . . . parsed_2k78 1
7 1 . . . parsed_2k78 1
8 1 . . . parsed_2k78 1
9 1 . . . parsed_2k78 1
10 1 . . . parsed_2k78 1
11 1 . . . parsed_2k78 1
12 1 . . . parsed_2k78 1
13 1 . . . parsed_2k78 1
14 1 . . . parsed_2k78 1
15 1 . . . parsed_2k78 1
16 1 . . . parsed_2k78 1
17 1 . . . parsed_2k78 1
18 1 . . . parsed_2k78 1
19 1 . . . parsed_2k78 1
20 1 . . . parsed_2k78 1
21 1 . . . parsed_2k78 1
22 1 . . . parsed_2k78 1
23 1 . . . parsed_2k78 1
24 1 . . . parsed_2k78 1
25 1 . . . parsed_2k78 1
26 1 . . . parsed_2k78 1
27 1 . . . parsed_2k78 1
28 1 . . . parsed_2k78 1
29 1 . . . parsed_2k78 1
30 1 . . . parsed_2k78 1
31 1 . . . parsed_2k78 1
32 1 . . . parsed_2k78 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 . . . . . . . . . 45 . HD1# parsed_2k78 1
1 1 2 . . . . . . . . . 148 . HHA parsed_2k78 1
2 1 1 . . . . . . . . . 45 . HD1# parsed_2k78 1
2 1 2 . . . . . . . . . 148 . HMD3 parsed_2k78 1
3 1 1 . . . . . . . . . 118 . HD1# parsed_2k78 1
3 1 2 . . . . . . . . . 148 . HHC parsed_2k78 1
4 1 1 . . . . . . . . . 118 . HD1# parsed_2k78 1
4 1 2 . . . . . . . . . 148 . HAB parsed_2k78 1
5 1 1 . . . . . . . . . 118 . HD1# parsed_2k78 1
5 1 2 . . . . . . . . . 148 . HMC1 parsed_2k78 1
6 1 1 . . . . . . . . . 116 . HG1# parsed_2k78 1
6 1 2 . . . . . . . . . 148 . HHC parsed_2k78 1
7 1 1 . . . . . . . . . 116 . HG1# parsed_2k78 1
7 1 2 . . . . . . . . . 148 . HMC1 parsed_2k78 1
8 1 1 . . . . . . . . . 116 . HG2# parsed_2k78 1
8 1 2 . . . . . . . . . 148 . HHD parsed_2k78 1
9 1 1 . . . . . . . . . 116 . HG2# parsed_2k78 1
9 1 2 . . . . . . . . . 148 . HAC parsed_2k78 1
10 1 1 . . . . . . . . . 116 . HG2# parsed_2k78 1
10 1 2 . . . . . . . . . 148 . HMC3 parsed_2k78 1
11 1 1 . . . . . . . . . 46 . HB# parsed_2k78 1
11 1 2 . . . . . . . . . 148 . HHD parsed_2k78 1
12 1 1 . . . . . . . . . 46 . HB# parsed_2k78 1
12 1 2 . . . . . . . . . 148 . HAC parsed_2k78 1
13 1 1 . . . . . . . . . 46 . HB# parsed_2k78 1
13 1 2 . . . . . . . . . 148 . HMD1 parsed_2k78 1
14 1 1 . . . . . . . . . 114 . HD1# parsed_2k78 1
14 1 2 . . . . . . . . . 148 . HMD1 parsed_2k78 1
15 1 1 . . . . . . . . . 135 . HG2# parsed_2k78 1
15 1 2 . . . . . . . . . 148 . HHD parsed_2k78 1
16 1 1 . . . . . . . . . 135 . HG2# parsed_2k78 1
16 1 2 . . . . . . . . . 148 . HMD1 parsed_2k78 1
17 1 1 . . . . . . . . . 114 . HG2# parsed_2k78 1
17 1 2 . . . . . . . . . 148 . HMD1 parsed_2k78 1
18 1 1 . . . . . . . . . 114 . HD1# parsed_2k78 1
18 1 2 . . . . . . . . . 148 . HHD parsed_2k78 1
19 1 1 . . . . . . . . . 114 . HD1# parsed_2k78 1
19 1 2 . . . . . . . . . 148 . HBC1 parsed_2k78 1
20 1 1 . . . . . . . . . 114 . HD1# parsed_2k78 1
20 1 2 . . . . . . . . . 148 . HAC parsed_2k78 1
21 1 1 . . . . . . . . . 148 . ZN parsed_2k78 1
21 1 2 . . . . . . . . . 129 . OH parsed_2k78 1
22 1 1 . . . . . . . . . 133 . HA parsed_2k78 1
22 1 2 . . . . . . . . . 148 . HMD1 parsed_2k78 1
23 1 1 . . . . . . . . . 135 . HA parsed_2k78 1
23 1 2 . . . . . . . . . 148 . HMD1 parsed_2k78 1
24 1 1 . . . . . . . . . 74 . HA parsed_2k78 1
24 1 2 . . . . . . . . . 148 . HBB1 parsed_2k78 1
25 1 1 . . . . . . . . . 74 . HA parsed_2k78 1
25 1 2 . . . . . . . . . 148 . HBB2 parsed_2k78 1
26 1 1 . . . . . . . . . 45 . HD1# parsed_2k78 1
26 1 2 . . . . . . . . . 148 . HAD1 parsed_2k78 1
27 1 1 . . . . . . . . . 45 . HD1# parsed_2k78 1
27 1 2 . . . . . . . . . 148 . HBD2 parsed_2k78 1
28 1 1 . . . . . . . . . 75 . HG2# parsed_2k78 1
28 1 2 . . . . . . . . . 148 . HMC1 parsed_2k78 1
29 1 1 . . . . . . . . . 75 . HD1# parsed_2k78 1
29 1 2 . . . . . . . . . 148 . HBC1 parsed_2k78 1
30 1 1 . . . . . . . . . 148 . HBB1 parsed_2k78 1
30 1 2 . . . . . . . . . 127 . HD1 parsed_2k78 1
30 1 2 . . . . . . . . . 127 . HE1 parsed_2k78 1
31 1 1 . . . . . . . . . 148 . HMB2 parsed_2k78 1
31 1 2 . . . . . . . . . 127 . HD1 parsed_2k78 1
31 1 2 . . . . . . . . . 127 . HE1 parsed_2k78 1
32 1 1 . . . . . . . . . 122 . HG2# parsed_2k78 1
32 1 2 . . . . . . . . . 148 . HMB1 parsed_2k78 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 . . . . . 5.50 1.70 5.50 parsed_2k78 1
2 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
3 1 . . . . . 3.30 0.80 3.30 parsed_2k78 1
4 1 . . . . . 3.30 0.70 3.30 parsed_2k78 1
5 1 . . . . . 3.30 0.70 3.30 parsed_2k78 1
6 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
7 1 . . . . . 3.80 0.50 3.80 parsed_2k78 1
8 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
9 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
10 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
11 1 . . . . . 3.30 0.80 3.30 parsed_2k78 1
12 1 . . . . . 3.8 0.5 3.8 parsed_2k78 1
13 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
14 1 . . . . . 3.8 0.5 3.8 parsed_2k78 1
15 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
16 1 . . . . . 3.30 0.80 3.30 parsed_2k78 1
17 1 . . . . . 3.30 0.80 3.30 parsed_2k78 1
18 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
19 1 . . . . . 3.80 0.50 3.80 parsed_2k78 1
20 1 . . . . . 3.80 0.80 3.80 parsed_2k78 1
21 1 . . . . . 2.20 2.00 2.60 parsed_2k78 1
22 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
23 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
24 1 . . . . . 3.80 0.50 3.80 parsed_2k78 1
25 1 . . . . . 3.80 0.50 3.80 parsed_2k78 1
26 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
27 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
28 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
29 1 . . . . . 3.80 0.50 3.80 parsed_2k78 1
30 1 . . . . . 3.80 0.50 3.80 parsed_2k78 1
31 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1
32 1 . . . . . 3.80 0.50 3.80 parsed_2k78 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 "11.7e5 2DFNOE" 10 39 10 54 parsed_2k78 1
2
;
Intermolecular NOES based on partial assignment of ZnPPIX.
2D Filtered NOESY or 3D FNOESY used (F1F2 and F2). Jan 25, 2006. Updated February 22, 2007
These intermolecular NOEs were assigned based on 2D Filtered NOEs.
Fortunately, the crystal structure rev!ealed contact with these residues.
ILE 45 to ZnPPIX
Ile 45 HD1 to gamma meso-proton of ZnPPIX
;
2 1 9 43 parsed_2k78 1
3 "1.38e6 2DFNOE" 14 39 14 53 parsed_2k78 1
4 "Ile 45 HD1 to 5-CH3 proton of ZnPPIX" 13 1 13 38 parsed_2k78 1
5 "1.48e6 2DFNOE" 19 40 19 54 parsed_2k78 1
6
;
ILE 118 to ZnPPIX
Ile 118 HD1 to alpha meso-proton of ZnPPIX
;
17 1 18 44 parsed_2k78 1
7 "7.1e5 2DFNOE" 23 40 23 53 parsed_2k78 1
8 "Ile 118 HD1 to 2-alpha vinyl protons of ZnPPIX" 22 1 22 48 parsed_2k78 1
9 "2.52e6 2DFNOE" 27 40 27 54 parsed_2k78 1
10 "Ile 118 HD1 to 3-CH3 proton of ZnPPIX" 26 1 26 39 parsed_2k78 1
11 "6.45e5 2DFNOE" 32 40 32 54 parsed_2k78 1
12
;
VAL 116 to ZnPPIX
Val 116 HG1# to alpha meso-proton of ZnPPIX
;
30 1 31 45 parsed_2k78 1
13 "2.63e6 2DFNOE" 36 40 36 54 parsed_2k78 1
14 "Val116 HG1# to 3-CH3 of ZnPPIX" 35 1 35 32 parsed_2k78 1
15 "6.96e5 2DFNOE" 40 40 40 54 parsed_2k78 1
16 "Val 116 HG2# to beta meso-proton of ZnPPIX" 39 1 39 44 parsed_2k78 1
17 "6.96e5 2DFNOE" 44 40 44 54 parsed_2k78 1
18 "Val 116 HG2# to 4-alpha vinyl of ZnPPIX" 43 1 43 41 parsed_2k78 1
19 "6.96e5 2DFNOE" 48 40 48 54 parsed_2k78 1
20 "Val 116 HG2# to 3-CH3 of ZnPPIX" 47 1 47 33 parsed_2k78 1
21 "2.56e6 2DFNOE" 58 38 58 52 parsed_2k78 1
22
;
Based on 3D NOESY and 3D FNOESY (Feb 22, 2007)
Tyr 137 HA to 4-alpha vinyl of ZnPPIX
assign (resid 137 and name HA) !6.96e5 2DFNOE
(resid 148 and name HAC) 3.30 2.5 0.0
ALA 46 HB to beta meso-proton of ZnPPIX
;
52 1 57 41 parsed_2k78 1
23 "1.18e6 2DFNOE" 62 38 62 52 parsed_2k78 1
24 "ALA 46 HB to 4-alpha vinyl of ZnPPIX" 61 1 61 38 parsed_2k78 1
25 "3.56e6 2DFNOE" 66 38 66 52 parsed_2k78 1
26 "ALA 46 HB to 5-CH3 of ZnPPIX" 65 1 65 30 parsed_2k78 1
27 "6.96e5 2DFNOE" 74 40 74 54 parsed_2k78 1
28
;
Added 2/28/07 Based on 3DFNOE or 3DNOE. Some do not appear in the 3DFNOE, but in the 2DFNOE.
H3 proton of ZnPPIX
9/5 fixed was not used b4
;
70 1 73 27 parsed_2k78 1
29 "6.96e5 2DFNOE" 78 40 78 54 parsed_2k78 1
30
;
9/5 fixed was not used b4
Ile 135 HG2 to beta meso proton of ZnPPIX
;
76 1 77 43 parsed_2k78 1
31 "6.96e5 2DFNOE" 83 40 83 54 parsed_2k78 1
32
;
9/5 fixed was not used b4
Ile 135 HG2 to 5-CH3 proton of ZnPPIX
;
81 1 82 39 parsed_2k78 1
33 "6.96e5 2DFNOE" 87 40 87 54 parsed_2k78 1
34 "Ile 114 HG2 to 5-CH3 proton of ZnPPIX" 86 1 86 39 parsed_2k78 1
35 "6.96e5 2DFNOE" 91 40 91 54 parsed_2k78 1
36 "Ile 114 HD1 to beta meso proton of ZnPPIX" 90 1 90 43 parsed_2k78 1
37 "1.18e6 2DFNOE" 95 40 95 54 parsed_2k78 1
38 "Ile 114 HD1 to 4-beta vinyl of ZnPPIX" 94 1 94 39 parsed_2k78 1
39 "1.18e6 2DFNOE" 99 40 99 54 parsed_2k78 1
40 "Ile 114 HD1 to 4-alpha vinyl of ZnPPIX" 98 1 98 40 parsed_2k78 1
41 "6.96e5 2DFNOE" 104 38 104 52 parsed_2k78 1
42 "ARTIFICIAL RESTRAINT BETWEEN Y129OH AND Re" 103 1 103 44 parsed_2k78 1
43 "6.96e5 2DFNOE" 111 38 111 52 parsed_2k78 1
44
;
ADDED WITH PIPP July 11,2007
Tyr 133 HA to 5-CH3 proton of ZnPPIX
;
108 1 110 38 parsed_2k78 1
45 "6.96e5 2DFNOE" 115 38 115 52 parsed_2k78 1
46 "Ile 135 HA to 5-CH3 proton of ZnPPIX" 114 1 114 38 parsed_2k78 1
47 "6.96e5 2DFNOE" 120 37 120 51 parsed_2k78 1
48
;
Added July 19, 2007
Trp 74 HA to cis 2-beta proton of ZnPPIX
;
118 1 119 42 parsed_2k78 1
49 "6.96e5 2DFNOE" 124 37 124 51 parsed_2k78 1
50 "Trp 74 HA to trans 2-beta proton of ZnPPIX" 123 1 123 44 parsed_2k78 1
51 "6.96e5 2DFNOE" 130 39 130 53 parsed_2k78 1
52
;
Added based on ensemble and CNOE data 9/11/07
Ile 45 to 6-CH2alpha proton of ZnPPIX
;
128 1 129 39 parsed_2k78 1
53 "6.96e5 2DFNOE" 134 39 134 53 parsed_2k78 1
54 "Ile 45 to 6-CH2beta proton of ZnPPIX" 133 1 133 38 parsed_2k78 1
55 "6.96e5 2DFNOE" 144 39 144 53 parsed_2k78 1
56
;
Added 9/12/07 (commented out 9/14/07)
N70 HB2 to 8-CH3 proton of ZnPPIX
assign (resid 70 and name HB#) !6.96e5 2DFNOE
(resid 148 and name HMA1) 5.50 3.8 0.0
Added 9/12/07
Ile75 HG to 3-CH3 proton of ZnPPIX
;
137 1 143 36 parsed_2k78 1
57 "6.96e5 2DFNOE" 149 39 149 53 parsed_2k78 1
58
;
Added 9/12/07
Ile75 HD to 4-beta vinyl proton of ZnPPIX
;
147 1 148 43 parsed_2k78 1
59
;
Added 9/12/07
Phe127 HD/HE to 2-beta vinyl proton of ZnPPIX
assign (resid 127 and name HD1 || HE1) !6.96e5 2DFNOE
(resid 148 and name HBB1) 3.80 3.3 0.0
;
152 1 155 62 parsed_2k78 1
60
;
Added 9/12/07
Phe127 HD/HE to 1-CH3 proton of ZnPPIX
assign (resid 127 and name HD1 || HE1) !6.96e5 2DFNOE
(resid 148 and name HMB2) 5.50 3.8 0.0
;
158 1 161 61 parsed_2k78 1
61 "6.96e5 2DFNOE" 166 40 166 54 parsed_2k78 1
62
;
Added 9/13/07
Val122 HG2 to 1-CH3 proton of ZnPPIX
;
164 1 165 38 parsed_2k78 1
stop_
save_
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