NMR Restraints Grid

PDB id (or list)

What is the NMR Restraints Grid?

The NMR Restraints Grid contains the original NMR data as collected for over 2500 protein and nucleic acid structures with corresponding PDB entries. In addition to the original restraints, most of the distance, dihedral angle and RDC restraint data (>85%) were parsed, and those in over 500 entries were converted and filtered. The converted and filtered data sets constitute the DOCR and FRED databases respectively as described in these references.

For tips on using this interface and how to link to it, check the howto. A block is a section of data of similar type such as hydrogen bond distance restraints or RDCs.

BMRB id (or list)
Stage
Hide the grouped block counts for the software formats if there are less blocks than:

There are 11,735,433 parsed constraints in 8784 entries

Result table

Type Subtype Subsubtype Total AMBER AQUA ARIA DISCOVER DSPACE DYANA/DIANA EMBOSS GROMOS HADDOCK MARDIGRAS/CORMA MR format n/a NMRCOMPASS NMRPipe NMRView PDB PIPP shell SPARKY STAR SYBYL TINKER TRIPOS unknown Wattos XEASY XML XPLOR/CNS
Total


230844 1497 14 8 875 25 47530 33 2 74 42 17673 2767 2 40 72 52 21 3 43 59299 5 13 3 647 35355 157 8635 55957

angle

11 9





















2




check completeness distance 7586























7586



check stereo assignment distance 7595























7595



check surplus distance 7609























7609



check violation dihedral angle 4962























4962



check violation distance 7603























7603



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

254










5
6 2
21

33


47
9
131

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

23123 1








8837 2715






11566






4

coordinate alignment tensor
3














3












coordinate ensemble
8212 1



1








18






1


8191

coordinate initial
33














31






2




coupling constant

268




36



20

19




1


10


182

dihedral angle

22982 496 2
211
7181 8


34 2
8




5817
8 1 90


9124

dihedral combo ambi
153




153






















dipolar coupling

3109 27

1
62


1 2 3
4




1071


43


1895

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 31137 1

1
20588

1









65






10481

distance general distance simple 2753 45

41 5 807 1
5 3 6







1345


16


479

distance hydrogen bond ambi 10021




6618












32






3371

distance hydrogen bond simple 7186 146 1
134 8 698 6

5 4







3523


45


2616

distance NOE ambi 2658 69
3 10
5

61









1285


12


1213

distance NOE simple 16937 392 10 4 295 8 3026 18 2 7 18 50
2





8205 5 5 1 188


4701

distance NOE build-up simple 9


























9

distance NOE not seen ambi 4


















2






2

distance NOE not seen simple 14








2








6






6

distance PRE
123




6












61


1


55

distance symmetry simple 10


























10

entry full
34682


















26053





8629

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8710









8710

















other

4


















4








peak

350

1

9


13 2

3 70


43



18
147 6 38

planarity

136 9





















2


125

protocol structure calculation
14










2




3








9

pseudocontact shift

14




10




1










3




relaxation

3


















2


1




sequence

21330




8208












10


6


13106

small-angle x-ray scattering

11






















11




stereochemistry chirality
339 214

107
1
















5


12

stereochemistry prochirality
78


64 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

299 85

1
17




1






8

1 113
1
72


Please acknowledge these references in publications where the data from this site have been utilized.

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