NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype |
|
|
36452 |
1nkl   |
cing | 2-parsed | STAR | entry | full |
data_1nkl_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1nkl
_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_1nkl 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1nkl
_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 1nkl "Master copy" parsed_1nkl
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1nkl
_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 1nkl.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1nkl 1
1 1nkl.mr . . DISCOVER 2 stereochemistry prochirality "Not applicable" 0 parsed_1nkl 1
1 1nkl.mr . . n/a 3 "chemical shift" "Not applicable" "format 3" 0 parsed_1nkl 1
1 1nkl.mr . . "MR format" 4 "coupling constant" "Not applicable" "Not applicable" 0 parsed_1nkl 1
1 1nkl.mr . . "MR format" 5 distance NOE simple 0 parsed_1nkl 1
1 1nkl.mr . . "MR format" 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1nkl 1
1 1nkl.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1nkl 1
1 1nkl.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1nkl 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_1nkl
_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 SAPOSIN FOLD 17-APR-97 1NKL
*TITLE NK-LYSIN FROM PIG, NMR, 20 STRUCTURES
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: NK-LYSIN;
*COMPND 3 CHAIN: NULL;
*COMPND 4 OTHER_DETAILS: ACTIVE BY MEMBRANE-BINDING
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA;
*SOURCE 3 ORGANISM_COMMON: PIG;
*SOURCE 4 ORGAN: INTESTINE
*KEYWDS SAPOSIN FOLD, ANTIBACTERIAL PEPTIDE, TUMOUROLYTIC PEPTIDE
*EXPDTA NMR, 20 STRUCTURES
*AUTHOR G.OTTING,E.LIEPINSH
*REVDAT 1 16-JUN-97 1NKL 0
AUTHOR E.LIEPINSH,M.ANDERSSON,J.RUYSSCHAERT,G.OTTING 4
JNRL TITL SAPOSIN FOLD REVEALED BY THE NMR STRUCTURE OF 5
JRNL TILL NK-LYSIN 6
REMARK 1 10
REMARK 1 THIS FILE CONTAINS THE CHEMICAL SHIFTS, COUPLING CONSTANTS, 11
REMARK 1 DISTANCE AND DIHEDRAL ANGLE CONSTRAINTS USED IN THE 12
REMARK 1 DETERMINATION OF THE NMR STRUCTURE OF NK-LYSIN. THE DATA 13
REMARK 1 WERE RECORDED AT PH 5.5, 36 DEGREES CENTIGRADE. 14
REMARK 1 15
REMARK 1 RECORD CONTENT UNIT 16
REMARK 1 ------ ------------------------------------------- --------- 17
REMARK 1 STEREO STEREO-SPECIFIC RESONANCE ASSIGNMENTS. THE 18
REMARK 1 PART OF THE ATOM NAME COMMON TO THE STEREO- 19
REMARK 1 SPECIFICALLY ASSIGNED ATOM PAIRS IS GIVEN, 20
REMARK 1 E.G. HB FOR HB2 AND HB3. 21
REMARK 1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED ATOMS PPM 22
REMARK 1 JCOUPL VICINAL SCALAR COUPLING CONSTANTS HERTZ 23
REMARK 1 DETERMINED FOR 1H-1H COUPLINGS 24
REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 25
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 26
REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES 27
REMARK 1 AN ALLOWED INTERVAL 28
REMARK 2 29
REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE 30
REMARK 2 MASTER RECORD: 31
REMARK 2 32
REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 33
REMARK 2 ------ ----------------------------------------------------- 34
REMARK 2 STEREO RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, ATOM NAME, 35
REMARK 2 ATOM NAME 36
REMARK 2 ('STEREO',2X,A4,I4,3(1X,A3)) 37
REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL 38
REMARK 2 SHIFT, ATOM NAME, CHEMICAL SHIFT, ATOM NAME, CHEMICAL 39
REMARK 2 SHIFT, ATOM NAME, CHEMICAL SHIFT 40
REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,1X,F6.2,3X),A4,1X,F6.2) 41
REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM 42
REMARK 2 NAME, J-COUPLING CONSTANT, UNCERTAINTY OF J-COUPLING 43
REMARK 2 CONSTANT, FIRST AND SECOND ATOM NAME, J-COUPLING 44
REMARK 2 CONSTANT, UNCERTAINTY OF J-COUPLING CONSTANT 45
REMARK 2 ('JCOUPL',2X,A4,I4,2X,2(A4,1X,A4,2F6.2,3X)) 46
REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 47
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 48
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 49
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 50
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 51
REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 52
REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 53
REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 54
REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 55
REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 56
REMARK 2 NUMBER OF STEREO RECORDS, NUMBER OF SHIFTS RECORDS, 57
REMARK 2 NUMBER OF JCOUPL RECORDS, NUMBER OF NOEUPP RECORDS, 58
REMARK 2 NUMBER OF ANGLE RECORDS 59
REMARK 2 ('MASTER',4X,8I5) 60
REMARK 3 61
REMARK 3 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 62
REMARK 3 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 63
REMARK 3 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 64
REMARK 3 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 65
REMARK 3 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR 66
REMARK 3 WHICH NO INDIVIDUAL ASSIGNMENTS HAD BEEN OBTAINED. 67
REMARK 4 68
REMARK 4 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE 69
REMARK 4 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN 70
REMARK 4 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... 71
REMARK 4 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF 72
REMARK 4 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS 73
REMARK 4 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE 74
REMARK 4 HYDROGEN ATOMS ARE ATTACHED. QQG AND QQD DENOTE THE PSEUDO- 75
REMARK 4 ATOMS FOR THE 6 HYDROGEN ATOMS OF THE ISOPROPYL METHYL 76
REMARK 4 GROUPS OF VAL AND LEU, RESPECTIVELY. QQH DENOTES THE 77
REMARK 4 PSEUDOATOM FOR THE 4 HYDROGEN ATOMS 1HH1, 2HH1, 1HH2 AND 78
REMARK 4 2HH2 OF ARG. 79
REMARK 4 THE DELTA AND EPSILON HYDROGENS OF THE AROMATIC RINGS OF 80
REMARK 4 TYR AND PHE ARE NAMED QD and QE, RESPECTIVELY, IF THEY ARE 81
REMARK 4 PAIRWISE DEGENERATE, E.G. BECAUSE OF RING ROTATION. 82
;
save_
save_MR_file_comment_7
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1nkl
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 7
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
MASTER 73 0 63 136 106 448 144 980
END 981
;
save_
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