NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype |
31108 | 1dtk | 66 | cing | 2-parsed | STAR | entry | full |
data_1dtk_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1dtk _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_1dtk 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1dtk _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 1dtk "Master copy" parsed_1dtk stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1dtk _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 1dtk.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1dtk 1 1 1dtk.mr . . n/a 2 "chemical shift" "Not applicable" "format 3" 0 parsed_1dtk 1 1 1dtk.mr . . "MR format" 3 "coupling constant" "Not applicable" "Not applicable" 0 parsed_1dtk 1 1 1dtk.mr . . "MR format" 4 distance NOE simple 0 parsed_1dtk 1 1 1dtk.mr . . "MR format" 5 distance "disulfide bond" simple 0 parsed_1dtk 1 1 1dtk.mr . . "MR format" 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1dtk 1 1 1dtk.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1dtk 1 1 1dtk.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1dtk 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_1dtk _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 PRESYNAPTIC NEUROTOXIN 02-APR-93 1DTK *COMPND DENDROTOXIN K (NMR, 20 STRUCTURES) *SOURCE BLACK MAMBA (DENDROASPIS POLYLEPIS POLYLEPIS) *AUTHOR K.BERNDT,P.GUNTERT,K.WUTHRICH *REVDAT 1 31-JAN-94 1DTK 0 HEADER NMR DATA FOR 1DTK 8-MAR-93 1DTK 1DTK 3 COMPND DENDROTOXIN K 1DTK 4 SOURCE BLACK MAMBA (DENDROASPIS POLYLEPIS POLYLEPIS) 1DTK 5 AUTHOR K.BERNDT,P.GUNTERT,K.WUTHRICH 1DTK 6 COORDS 1DTK 1DTK 7 REMARK 1 1DTK 8 REMARK 1 THIS FILE CONTAINS DATA THAT WERE USED IN THE DETERMINATION 1DTK 9 REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF THE DENDROTOXIN K 1DTK 10 REMARK 1 THE DIFFERENT KINDS OF DATA, TOGETHER WITH THE CORRESPONDING 1DTK 11 REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE 1DTK 12 REMARK 1 REMARK 2 FOR THE DETAILS. 1DTK 13 REMARK 1 1DTK 14 REMARK 1 RECORD CONTENT UNIT 1DTK 15 REMARK 1 ------ ------------------------------------------- --------- 1DTK 16 REMARK 1 SHIFTS CHEMICAL SHIFTS RELATIVE TO TSP OF THE PPM 1DTK 17 REMARK 1 ASSIGNED PROTONS REMARK 1 JCOUPL VICINAL 1H-1H SCALAR COUPLING CONSTANTS HERTZ 1DTK 18 REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1DTK 19 REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1DTK 20 REMARK 1 SSUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1DTK 21 REMARK 1 FOR DISULPHIDE BRIDGES 1DTK 22 REMARK 1 SSLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1DTK 23 REMARK 1 FOR DISULPHIDE BRIDGES 1DTK 24 REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS GIVEN BY AN DEGREES 1DTK 25 REMARK 1 ALLOWED INTERVAL 1DTK 26 REMARK 1 1DTK 27 REMARK 1 ALL EXPERIMENTAL INPUT DATA (EXCLUDING THE AMINO ACID 1DTK 28 REMARK 1 SEQUENCE) FOR THE DISTANCE GEOMETRY CALCULATIONS WITH THE 1DTK 29 REMARK 1 PROGRAM DIANA AND ENERGY REFINEMENT WITH THE PROGRAM AMBER 1DTK 30 REMARK 1 IS GIVEN IN THE RECORDS NOEUPP, SSUPP, SSLOW AND ANGLE. 1DTK 31 REMARK 2 1DTK 32 REMARK 2 1DTK 33 REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE 1DTK 34 REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND OF THE 1DTK 35 REMARK 2 MASTER RECORD. 1DTK 36 REMARK 2 1DTK 37 REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 1DTK 38 REMARK 2 ------ ----------------------------------------------------- 1DTK 39 REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL 1DTK 40 REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME, 1DTK 41 REMARK 2 CHEMICAL SHIFT(S) 1DTK 42 REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X)) 1DTK 43 REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM 1DTK 44 REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1DTK 45 REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1DTK 46 REMARK 2 NAME, J-COUPLING CONSTANT 1DTK 47 REMARK 2 ('JCOUPL',2X,A4,I4,2X,3(A4,1X,A4,F6.2,3X)) 1DTK 48 REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 1DTK 49 REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1DTK 50 REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 1DTK 51 REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1DTK 52 REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 1DTK 53 REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 1DTK 54 REMARK 2 SSUPP SIMILAR TO NOEUPP 1DTK 55 REMARK 2 SSLOW SIMILAR TO NOEUPP 1DTK 56 REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 1DTK 57 REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 1DTK 58 REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 1DTK 59 REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 1DTK 60 REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 1DTK 61 REMARK 2 NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF 1DTK 62 REMARK 2 NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE 1DTK 63 REMARK 2 RECORDS 1DTK 64 REMARK 2 ('MASTER',4X,7I5) 1DTK 65 REMARK 3 1DTK 66 REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS 1DTK 67 REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY 1DTK 68 REMARK 3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE 1DTK 69 REMARK 3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM 1DTK 70 REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE 1DTK 71 REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER 1DTK 72 REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. 1DTK 73 REMARK 3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE 1DTK 74 REMARK 3 COORDINATE FILE 1DTK. 1DTK 75 REMARK 4 1DTK 76 REMARK 4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 1DTK 77 REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 1DTK 78 REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 1DTK 79 REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 1DTK 80 REMARK 4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR 1DTK 81 REMARK 4 WHICH NO STEREOSPECIFIC ASSIGNMENTS HAVE BEEN OBTAINED. 1DTK 82 REMARK 4 FOR ALL METHYLENE GROUPS, EVEN IN CASE OF IDENTICAL SHIFTS, 1DTK 83 REMARK 4 TWO CHEMICAL SHIFTS ARE LISTED FOR THE TWO PROTONS. 1DTK 84 REMARK 4 TWO CHEMICAL SHIFTS ARE ALSO ALWAYS GIVEN FOR THE TWO 1DTK 85 REMARK 4 METHYLS IN THE ISOPROPYL GROUPS. 1DTK 86 REMARK 5 1DTK 87 REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE 1DTK 88 REMARK 5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN 1DTK 89 REMARK 5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... 1DTK 90 REMARK 5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF 1DTK 91 REMARK 5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS 1DTK 92 REMARK 5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE 1DTK 93 REMARK 5 HYDROGEN ATOMS ARE ATTACHED. 1DTK 94 REMARK 5 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN 1DTK 95 REMARK 5 ATOMS OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPEC- 1DTK 96 REMARK 5 TIVELY. QR IS THE PSEUDO-ATOM FOR THE DELTA AND EPSILON 1DTK 97 REMARK 5 HYDROGENS OF THE AROMATIC RINGS OF TYR AND PHE. WHERE THE 1DTK 98 REMARK 5 DELTA AND EPSILON HYDROGENS OF THE AROMATIC RINGS HAVE BEEN 1DTK 99 REMARK 5 INDIVIDUALLY IDENTIFIED BUT ARE DEGENERATE IN THE ONE AND 1DTK 100 REMARK 5 TWO POSITIONS, THE CHEMICAL SHIFTS WERE LISTED UNDER CG AND 1DTK 101 REMARK 5 CZ RESPECTIVELY. 1DTK 102 REMARK 5 1DTK 103 ; save_ save_MR_file_comment_7 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_1dtk _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 96 0 132 47 424 6 79 1DTK 792 END 1DTK 793 ; save_
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