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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | program | type | subtype |
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37312 |
1pce ![]() ![]() |
cing | 2-parsed | STAR | entry | full |
data_1pce_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1pce _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_1pce 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1pce _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 1pce "Master copy" parsed_1pce stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1pce _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 1pce.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1pce 1 1 1pce.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1pce 1 1 1pce.mr . . n/a 3 "chemical shift" "Not applicable" "format 3" 0 parsed_1pce 1 1 1pce.mr . . "MR format" 4 "coupling constant" "Not applicable" "Not applicable" 0 parsed_1pce 1 1 1pce.mr . . "MR format" 5 distance NOE simple 0 parsed_1pce 1 1 1pce.mr . . "MR format" 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1pce 1 1 1pce.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1pce 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_1pce _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 PROTEINASE INHIBITOR(KAZAL TYPE) 22-FEB-94 1PCE *COMPND PEC-60 (PEPTIDE WITH N-TERMINAL GLUTAMIC ACID, C-TERMINAL *COMPND 2 CYSTEINE AND A TOTAL OF 60 RESIDUES) (NMR, 20 STRUCTURES) *SOURCE PIG (SUS SCROFA) INTESTINE *EXPDTA NMR *AUTHOR E.LIEPINSH,K.D.BERNDT,R.SILLARD,V.MUTT,G.OTTING *REVDAT 1 12-OCT-04 1PCE 0 ; save_ save_MR_file_comment_2 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_1pce _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 ; REMARK 1 1PEC 13 REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION 1PEC 14 REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF PEC-60 BY NUCLEAR 1PEC 15 REMARK 1 MAGNETIC RESONANCE SPECTROSCOPY IN SOLUTION. 1PEC 16 REMARK 1 1PEC 17 REMARK 1 THE DIFFERENT KINDS OF DATA, TOGETHER WITH THE CORRESPONDING 1PEC 18 REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE 1PEC 19 REMARK 1 REMARK 2 FOR THE DETAILS. 1PEC 20 REMARK 1 1PEC 21 REMARK 1 RECORD CONTENT UNIT 1PEC 22 REMARK 1 ------ ------------------------------------------- --------- 1PEC 23 REMARK 1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED PROTONS PPM 1PEC 24 REMARK 1 JCOUPL VICINAL SCALAR COUPLING CONSTANTS HERTZ 1PEC 25 REMARK 1 DETERMINED FOR 1H-1H COUPLINGS 1PEC 26 REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1PEC 27 REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1PEC 28 REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES 1PEC 29 REMARK 1 AN ALLOWED INTERVAL 1PEC 30 REMARK 1 1PEC 31 REMARK 1 ALL EXPERIMENTAL INPUT DATA (EXCEPT FOR THE AMINO ACID 1PEC 32 REMARK 1 SEQUENCE) FOR THE DISTANCE GEOMETRY CALCULATIONS WITH THE 1PEC 33 REMARK 1 PROGRAM DIANA AND REFINEMENT WITH OPAL IS GIVEN IN THE 1PEC 34 REMARK 1 RECORDS NOEUPP AND ANGLE. 1PEC 35 REMARK 2 1PEC 36 REMARK 2 1PEC 37 REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE 1PEC 38 REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE 1PEC 39 REMARK 2 MASTER RECORD. 1PEC 40 REMARK 2 1PEC 41 REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 1PEC 42 REMARK 2 ------ ----------------------------------------------------- 1PEC 43 REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL 1PEC 44 REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME, 1PEC 45 REMARK 2 CHEMICAL SHIFT(S) 1PEC 46 REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X)) 1PEC 47 REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM 1PEC 48 REMARK 2 NAME, J-COUPLING CONSTANT, UNCERTAINTY OF J-COUPLING 1PEC 49 REMARK 2 CONSTANT, FIRST AND SECOND ATOM NAME, J-COUPLING 1PEC 50 REMARK 2 CONSTANT, UNCERTAINTY OF J-COUPLING CONSTANT 1PEC 51 REMARK 2 ('JCOUPL',2X,A4,I4,2X,2(A4,1X,A4,2F6.2,3X)) 1PEC 52 REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 1PEC 53 REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1PEC 54 REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 1PEC 55 REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1PEC 56 REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 1PEC 57 REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 1PEC 58 REMARK 2 NOELOW FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 1PEC 59 REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1PEC 60 REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 1PEC 61 REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1PEC 62 REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 1PEC 63 REMARK 2 ('NOELOW',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 1PEC 64 REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 1PEC 65 REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 1PEC 66 REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 1PEC 67 REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 1PEC 68 REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 1PEC 69 REMARK 2 NUMBER OF NOEUPP RECORDS, NUMBER OF NOELOW RECORDS, 1PEC 70 REMARK 2 NUMBER OF ANGLE RECORDS 1PEC 71 REMARK 2 ('MASTER',4X,8I5) 1PEC 72 REMARK 3 1PEC 73 REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS 1PEC 74 REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY 1PEC 75 REMARK 3 (1970) VOL. 9, 3471-3479. THE HYDROGEN ATOM 1PEC 76 REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE 1PEC 77 REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER 1PEC 78 REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. 1PEC 79 REMARK 3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE 1PEC 80 REMARK 3 COORDINATE FILE 1PEC. 1PEC 81 REMARK 4 1PEC 82 REMARK 4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 1PEC 83 REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 1PEC 84 REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 1PEC 85 REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 1PEC 86 REMARK 4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR 1PEC 87 REMARK 4 WHICH NO INDIVIDUAL ASSIGNMENTS HAD BEEN OBTAINED. 1PEC 88 REMARK 5 1PEC 89 REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE 1PEC 90 REMARK 5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN 1PEC 91 REMARK 5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... 1PEC 92 REMARK 5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF 1PEC 93 REMARK 5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS 1PEC 94 REMARK 5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE 1PEC 95 REMARK 5 HYDROGEN ATOMS ARE ATTACHED. QQG AND QQD DENOTE THE PSEUDO- 1PEC 96 REMARK 5 ATOMS FOR THE 6 HYDROGEN ATOMS OF THE ISOPROPYL METHYL 1PEC 97 REMARK 5 GROUPS OF VAL AND LEU, RESPECTIVELY. QQH DENOTES THE 1PEC 98 REMARK 5 PSEUDOATOM FOR THE 4 HYDROGEN ATOMS 1HH1, 2HH1, 1HH2 AND 1PEC 99 REMARK 5 2HH2 OF ARG. 1PEC 100 REMARK 5 THE DELTA AND EPSILON HYDROGENS OF THE AROMATIC RINGS OF 1PEC 101 REMARK 5 TYR HAVE BEEN INIDVIDUALLY IDENTIFIED BUT THEY ARE 1PEC 102 REMARK 5 DEGENERATE IN THE ONE AND TWO POSITIONS AND THEIR CHEMICAL 1PEC 103 REMARK 5 SHIFTS WERE LISTED UNDER CG AND CZ, RESPECTIVELY. 1PEC 104 REMARK 5 1PEC 105 ; save_
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