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 10,693,039 parsed constraints in 7925 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


209801 1257 14 8 824 25 43341 33 2 54 42 15893 2767 2 40 72 49 21 3 43 53947 5 13 3 529 32270 130 7804 50610

angle

11 9





















2




check completeness distance 6936























6936



check stereo assignment distance 6944























6944



check surplus distance 6958























6958



check violation dihedral angle 4480























4480



check violation distance 6952























6952



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

238










5
6 2
21

29


44
5
126

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

21273 1








7912 2715






10641






4

coordinate alignment tensor
3














3












coordinate ensemble
7379




1








15






1


7362

coordinate initial
33














31






2




coupling constant

254




35



20

19




1


9


170

dihedral angle

20787 436 2
199
6497 8


34 2
8




5258
8 1 74


8260

dihedral combo ambi
154




154






















dipolar coupling

2902 27

1
51


1 2 3
4




999


33


1781

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 28688 1

1
18976

1









43






9666

distance general distance simple 2539 31

41 5 748 1
3 3 6







1247


15


439

distance hydrogen bond ambi 9104




6008












31






3065

distance hydrogen bond simple 6474 127 1
126 8 597 6

5 4







3178


42


2380

distance NOE ambi 2355 69
3 10
4

44









1141


12


1072

distance NOE simple 15530 328 10 4 284 8 2744 18 2 6 18 50
2





7550 5 5 1 157


4338

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
105




6












52


1


46

distance symmetry simple 10


























10

entry full
31336


















23536





7800

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

7855









7855

















other

4


















4








peak

323

1

9


13 2

3 70


43



16
124 4 38

planarity

122 5





















2


115

protocol structure calculation
14










2




3








9

pseudocontact shift

13




10




1










2




relaxation

3


















2


1




sequence

18904




7380












10


6


11508

small-angle x-ray scattering

11






















11




stereochemistry chirality
293 178

99
1
















4


11

stereochemistry prochirality
64


52 4




1











6


1

stereospecific assignment

15




4



1











10




unknown

203 43

1
16




1






7

1 65
1
68


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

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