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 |
|
|
35094 |
1kx7   |
5304 | cing | 2-parsed | STAR | entry | full |
data_1kx7_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1kx7
_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_1kx7 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1kx7
_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 1kx7 "Master copy" parsed_1kx7
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1kx7
_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 1kx7.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1kx7 1
1 1kx7.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1kx7 1
1 1kx7.mr . . n/a 3 "chemical shift" "Not applicable" "format 3" 0 parsed_1kx7 1
1 1kx7.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_1kx7 1
1 1kx7.mr . . unknown 5 "chemical shift" "Not applicable" "Not applicable" 0 parsed_1kx7 1
1 1kx7.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1kx7 1
1 1kx7.mr . . unknown 7 distance NOE simple 0 parsed_1kx7 1
1 1kx7.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 parsed_1kx7 1
1 1kx7.mr . . XPLOR/CNS 9 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1kx7 1
1 1kx7.mr . . "MR format" 10 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1kx7 1
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1kx7
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
*HEADER OXYGEN STORAGE/TRANSPORT 31-JAN-02 1KX7
*TITLE FAMILY OF 30 STRUCTURES OF A MONO-HEME FERROCYTOCHROME C
*TITLE 2 FROM SHEWANELLA PUTREFACIENS SOLVED BY NMR
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: MONO-HEME C-TYPE CYTOCHROME SCYA;
*COMPND 3 CHAIN: A;
*COMPND 4 SYNONYM: MONO-HEME FERROCYTOCHROME C;
*COMPND 5 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA PUTREFACIENS;
*SOURCE 3 ORGANISM_COMMON: BACTERIA;
*SOURCE 4 GENE: SCYA;
*SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 6 EXPRESSION_SYSTEM_COMMON: BACTERIA;
*SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)C41;
*SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
*SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PPB10SCYA
*KEYWDS HAEM PROTEIN, FERROCYTOCHROME, ELECTRON TRANSPORT, GRAM
*KEYWDS 2 NEGATIVE, BACTERIA, SCYA SHEWANELLA PUTREFACIENS, MONO HAEM,
*KEYWDS 3 ALL-ALPHA
*EXPDTA NMR, 30 STRUCTURES
*AUTHOR I.BARTALESI, I.BERTINI, P.HAJIEVA, A.ROSATO, P.R.VASOS
*REVDAT 1 13-FEB-02 1KX7 0
;
save_
save_MR_file_comment_2
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1kx7
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 2
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
Table 1: 15N and 1HNMR chemical shifts of amino acid residues in the reduced cytochrome c from
Shewanella putrefaciens (T=298 K).
Notations a, b, g, d, e stand respectively for alpha, beta, gamma, epsilon
-CH3 stands for a methyl group corresponding to the frequency
-N for a nitrogen frequency assignment
Res Nr. N HN Ha Hb Others
;
save_
save_MR_file_comment_4
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1kx7
_Org_constr_file_comment.ID 3
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 4
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
Heme Assignments
;
save_
save_MR_file_comment_6
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1kx7
_Org_constr_file_comment.ID 4
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 6
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
Table 2: NOEs
Atom 1 Atom 2 dist
;
save_
save_MR_file_comment_8
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1kx7
_Org_constr_file_comment.ID 5
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 8
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
Table 3: : Dihedral angle angle constraints used in solution structure calculations.
Nr Res Angle Range
;
save_
save_CNS/XPLOR_dihedral_9
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1kx7
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 9
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_TA_constraint_parse_err.ID
_TA_constraint_parse_err.Content
_TA_constraint_parse_err.Begin_line
_TA_constraint_parse_err.Begin_column
_TA_constraint_parse_err.End_line
_TA_constraint_parse_err.End_column
_TA_constraint_parse_err.Entry_ID
_TA_constraint_parse_err.Torsion_angle_constraint_list_ID
1
;
7 TYR CHI1
11 CYS CHI1 -100.0 -20.0
26 HIS CHI1 20.0 100.0
34 ARG CHI1 -100.0 -20.0
37 LYS CHI1 -100.0 -20.0
41 ASN CHI1 -100.0 -20.0
42 LEU CHI1 -100.0 -20.0
47 LYS CHI1 20.0 100.0
51 ASN CHI1 -100.0 -20.0
62 CYS CHI1 -100.0 -20.0
64 ASP CHI1 -100.0 -20.0
66 ASP CHI1 -100.0 -20.0
76 LYS CHI1 20.0 100.0
78 LYS CHI1 20.0 100.0
-1 LEU PHI -145.0 -75.0
5 ALA PHI -150.0 -70.0
6 ILE PHI -150.0 -70.0
7 TYR PHI -150.0 -70.0
8 ASN PHI -150.0 -70.0
9 LYS PHI -150.0 -70.0
10 ALA PHI -125.0 -80.0
14 CYS PHI -125.0 -80.0
15 HEM PHI -145.0 -75.0
17 MET PHI -125.0 -80.0
26 HIS PHI -145.0 -75.0
29 ALA PHI -180.0 -40.0
30 ASP PHI -180.0 -40.0
31 TRP PHI -180.0 -40.0
32 GLU PHI -180.0 -40.0
34 ARG PHI -125.0 -80.0
35 LEU PHI -180.0 -40.0
44 LYS PHI -180.0 -40.0
45 SER PHI -180.0 -40.0
48 THR PHI -145.0 -75.0
53 MET PHI -145.0 -75.0
59 CYS PHI -125.0 -80.0
61 ASP PHI -125.0 -80.0
63 THR PHI -125.0 -80.0
66 ASP PHI -145.0 -75.0
67 TYR PHI -180.0 -40.0
68 LYS PHI -180.0 -40.0
69 ALA PHI -180.0 -40.0
71 ILE PHI -180.0 -40.0
72 GLU PHI -180.0 -40.0
73 PHE PHI -180.0 -40.0
78 LYS PHI -145.0 -75.0
4 GLU PSI -70.0 -10.0
5 ALA PSI -70.0 -10.0
6 ILE PSI -70.0 -10.0
7 TYR PSI -70.0 -10.0
8 ASN PSI -70.0 -10.0
9 LYS PSI -70.0 -10.0
29 ALA PSI -70.0 -10.0
30 ASP PSI -70.0 -10.0
31 TRP PSI -70.0 -10.0
34 ARG PSI -70.0 -10.0
43 VAL PSI -70.0 -10.0
44 LYS PSI -70.0 -10.0
47 LYS PSI -70.0 -10.0
65 GLU PSI -70.0 -10.0
66 ASP PSI -70.0 -10.0
67 TYR PSI -70.0 -10.0
68 LYS PSI -70.0 -10.0
;
1 1 63 37 parsed_1kx7 1
stop_
save_
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