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 10,982,758 parsed constraints in 8229 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


217034 1395 14 8 855 25 44731 33 2 64 42 16511 2767 2 40 72 49 21 3 43 55775 5 13 3 549 33314 143 8097 52458

angle

11 9





















2




check completeness distance 7156























7156



check stereo assignment distance 7164























7164



check surplus distance 7178























7178



check violation dihedral angle 4644























4644



check violation distance 7172























7172



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

244










5
6 2
21

30


44
8
128

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

21903 1








8227 2715






10956






4

coordinate alignment tensor
3














3












coordinate ensemble
7672




1








15






1


7655

coordinate initial
33














31






2




coupling constant

261




35



20

19




1


9


177

dihedral angle

21527 466 2
206
6728 8


34 2
8




5442
8 1 75


8547

dihedral combo ambi
154




154






















dipolar coupling

2972 27

1
56


1 2 3
4




1024


33


1821

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 29478 1

1
19498

1









47






9930

distance general distance simple 2637 45

41 5 772 1
4 3 6







1288


15


457

distance hydrogen bond ambi 9407




6210












31






3166

distance hydrogen bond simple 6700 134 1
131 8 626 6

5 4







3287


43


2455

distance NOE ambi 2446 69
3 10
4

53









1182


12


1113

distance NOE simple 16006 361 10 4 291 8 2827 18 2 6 18 50
2





7768 5 5 1 162


4468

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
109




6












54


1


48

distance symmetry simple 10


























10

entry full
32516


















24424





8092

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8158









8158

















other

4


















4








peak

336

1

9


13 2

3 70


43



18
134 5 38

planarity

128 8





















2


118

protocol structure calculation
14










2




3








9

pseudocontact shift

13




10




1










2




relaxation

3


















2


1




sequence

19779




7673












10


6


12090

small-angle x-ray scattering

11






















11




stereochemistry chirality
320 199

103
1
















5


12

stereochemistry prochirality
74


60 4 1



1











7


1

stereospecific assignment

15




4



1











10




unknown

244 73

1
16




1






7

1 74
1
70


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

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