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 12,362,328 parsed constraints in 9358 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


245071 1664 14 8 882 25 50427 33 2 75 42 18825 2768 2 40 72 57 21 3 43 62829 5 13 3 734 37578 179 9197 59530

angle

11 9





















2




check completeness distance 8053























8053



check stereo assignment distance 8062























8062



check surplus distance 8076























8076



check violation dihedral angle 5317























5317



check violation distance 8070























8070



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

262










5
6 2
21

37


49
9
133

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

24277 1








9414 2715






12143






4

coordinate alignment tensor
3














3












coordinate ensemble
8778 1



1








23






1


8752

coordinate initial
33














31






2




coupling constant

272




36



20

19




1


10


186

dihedral angle

24555 551 2
213
7684 8


34 2
8




6204
8 1 92


9748

dihedral combo ambi
153




153






















dipolar coupling

3258 28

1
67


1 2 3
4




1122


43


1987

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 32848 1

1
21730

1









64






11051

distance general distance simple 2838 45

41 5 838 1
5 3 6







1387


16


491

distance hydrogen bond ambi 10627




7014












38






3575

distance hydrogen bond simple 7621 169 1
136 8 750 6

5 4







3729


46


2767

distance NOE ambi 2865 69
3 10
5

62









1388


12


1316

distance NOE simple 17906 447 10 4 297 8 3218 18 2 7 18 50
2





8659 5 5 1 193


4962

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
141




9












70


1


61

distance symmetry simple 10


























10

entry full
36933


















27745





9188

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

10










10
















nomenclature mapping

9285









9285

















other

4


















4








peak

376

1

9


13 2

3 70


43



19
169 9 38

planarity

150 16





















2


132

protocol structure calculation
14










2




3








9

pseudocontact shift

17




10




1










6




relaxation

3


















2


1




sequence

22875




8779












10


6


14080

small-angle x-ray scattering

11






















11




stereochemistry chirality
349 224

107
1
















5


12

stereochemistry prochirality
79


65 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

392 101

1
19




1






8

1 186
1
74


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

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