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 11,113,262 parsed constraints in 8329 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


219421 1422 14 8 855 25 45168 33 2 68 42 16711 2767 2 40 72 52 21 3 43 56358 5 13 3 598 33643 143 8194 53116

angle

11 9





















2




check completeness distance 7226























7226



check stereo assignment distance 7234























7234



check surplus distance 7248























7248



check violation dihedral angle 4693























4693



check violation distance 7242























7242



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

246










5
6 2
21

32


44
8
128

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

22105 1








8328 2715






11057






4

coordinate alignment tensor
3














3












coordinate ensemble
7774 1



1








18






1


7753

coordinate initial
33














31






2




coupling constant

261




35



20

19




1


9


177

dihedral angle

21760 477 2
206
6795 8


34 2
8




5497
8 1 88


8634

dihedral combo ambi
154




154






















dipolar coupling

3012 27

1
58


1 2 3
4




1035


42


1839

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 29722 1

1
19660

1









48






10011

distance general distance simple 2651 45

41 5 777 1
4 3 6







1295


15


459

distance hydrogen bond ambi 9502




6272












32






3198

distance hydrogen bond simple 6763 137 1
131 8 636 6

5 4







3317


43


2475

distance NOE ambi 2475 69
3 10
4

56









1195


12


1126

distance NOE simple 16176 371 10 4 291 8 2859 18 2 7 18 50
2





7836 5 5 1 185


4504

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
32907


















24718





8189

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8257









8257

















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

20147




7770












10


6


12361

small-angle x-ray scattering

11






















11




stereochemistry chirality
322 201

103
1
















5


12

stereochemistry prochirality
74


60 4 1



1











7


1

stereospecific assignment

15




4



1











10




unknown

248 73

1
16




1






7

1 78
1
70


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

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