NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type |
|
|
35513 |
1lsi   |
4159 | cing | recoord | 2-parsed | STAR | comment |
data_1lsi_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1lsi
_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_1lsi 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1lsi
_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 1lsi "Master copy" parsed_1lsi
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1lsi
_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 1lsi.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1lsi 1
1 1lsi.mr . . XPLOR/CNS 2 distance NOE simple 0 parsed_1lsi 1
1 1lsi.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1lsi 1
1 1lsi.mr . . XPLOR/CNS 4 distance NOE simple 0 parsed_1lsi 1
1 1lsi.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1lsi 1
1 1lsi.mr . . XPLOR/CNS 6 distance NOE simple 0 parsed_1lsi 1
1 1lsi.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1lsi 1
1 1lsi.mr . . XPLOR/CNS 8 distance "hydrogen bond" simple 0 parsed_1lsi 1
1 1lsi.mr . . n/a 9 comment "Not applicable" "Not applicable" 0 parsed_1lsi 1
1 1lsi.mr . . XPLOR/CNS 10 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1lsi 1
1 1lsi.mr . . n/a 11 comment "Not applicable" "Not applicable" 0 parsed_1lsi 1
1 1lsi.mr . . XPLOR/CNS 12 "coupling constant" "Not applicable" "Not applicable" 0 parsed_1lsi 1
1 1lsi.mr . . n/a 13 comment "Not applicable" "Not applicable" 0 parsed_1lsi 1
1 1lsi.mr . . "MR format" 14 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1lsi 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_1lsi
_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 NEUROTOXIN 26-NOV-95 1LSI
*TITLE LSIII (NMR, 23 STRUCTURES)
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: LSIII;
*COMPND 3 CHAIN: NULL;
*COMPND 4 SYNONYM: LONG NEUROTOXIN 1 (COMPONENT LSIII)
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: LATICAUDA SEMIFASCIATA;
*SOURCE 3 ORGANISM_COMMON: SEA SNAKE
*KEYWDS VENOM, MULTIGENE FAMILY
*EXPDTA NMR, 23 STRUCTURES
*AUTHOR P.J.CONNOLLY,A.S.STERN,J.C.HOCH
*REVDAT 1 15-MAR-96 1LSI 0
REMARK REFERENCE
REMARK CONNOLLY,P.C.,STERN,A.S.,HOCH,J.C (1995) SOLUTION STRUCTURE OF LSIII,
REMARK A LONG NEUROTOXIN FROM THE VENOM OF LATICAUDA SEMIFAASCIATA.
REMARK BIOCHEMISTRY SUBMITTED
REMARK
REMARK DETAILS OF THE STRUCTURE DETERMINATION ARE GIVEN IN THE ABOVE REFERENCE.
REMARK
REMARK THE STRUCTURES ARE BASED ON 497 DISTANCE CONSTRAINTS DERIVED FROM NOE
REMARK MEASUREMENTS AND 45 ANGLE CONSTRAINTS DERIVED FROM NOE AND COUPLING
REMARK CONSTANT MEASUREMENTS.
REMARK STRUCTURES WERE DETERMINED USING A DYNAMICAL SIMULATED ANNEALING
REMARK METHOD SIMILIAR TO NILGES ET AL. (NILGES,M.,CLORE,G.M.,GRONENBORN
REMARK A.M. (1988) FEBS LETT. 229, 317-324) WITH STARTING STRUCTURES GENERATED
REMARK BY DYNAMICAL SIMULATED ANNEALING OF A REDUCED REPRESENTATION OF
REMARK PROTEIN STRUCTURE. (HOCH,J.C.,STERN,A.S. (1992) J.BIOMOL.NMR 2,
REMARK 535-543)
REMARK
REMARK NOE RESTRAINTS
REMARK
REMARK UPPER BOUNDS FOR INTERPROTON DISTANCES WERE DERIVED FROM NOE CROSSPEAK
REMARK VOLUMES USING THE PROGRAM CALIBA (GUNTERT,P.,BRAUN,W.,WUTRICH,K. (1991)
REMARK J.MOL.BIOL. 317, 517-530). 0.5 ANGSTROMS WAS ADDED TO THE UPPER
REMARK DISTANCE BOUNDS OF METHYL GROUPS. UPPER LIMITS FOR PHE,TYR,METHYL
REMARK AND METHYLENE PROTONS WERE ADJUSTED TO ACCOUNT FOR CENTER AVERAGING
REMARK AS DESCRIBED IN THE LITERATURE (WUTRICH,K.,BILLETER,M.,BRAUN,W. (1983)
REMARK J.MOL.BIOL. 169, 949-961).
REMARK
REMARK THE UPPER AND LOWER LIMITS FOR THE INTERPROTON RESTRAINTS ARE GIVEN BY
REMARK UPPER=I+K AND LOWER=I-J WHERE THE NUMBERS ARE IN THE ORDER I,J,K.
classification STRG
;
save_
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