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 10,765,743 parsed constraints in 7990 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


211293 1264 14 8 824 25 43637 33 2 54 42 16026 2767 2 40 72 49 21 3 43 54333 5 13 3 536 32487 132 7864 50994

angle

11 9





















2




check completeness distance 6981























6981



check stereo assignment distance 6989























6989



check surplus distance 7003























7003



check violation dihedral angle 4517























4517



check violation distance 6997























6997



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

21409 1








7980 2715






10709






4

coordinate alignment tensor
3














3












coordinate ensemble
7439




1








15






1


7422

coordinate initial
33














31






2




coupling constant

254




35



20

19




1


9


170

dihedral angle

20943 437 2
199
6547 8


34 2
8




5298
8 1 75


8324

dihedral combo ambi
154




154






















dipolar coupling

2915 27

1
52


1 2 3
4




1004


33


1788

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 28850 1

1
19082

1









45






9720

distance general distance simple 2560 31

41 5 757 1
3 3 6







1257


15


441

distance hydrogen bond ambi 9170




6052












31






3087

distance hydrogen bond simple 6519 127 1
126 8 603 6

5 4







3200


43


2396

distance NOE ambi 2371 69
3 10
4

44









1149


12


1080

distance NOE simple 15628 330 10 4 284 8 2763 18 2 6 18 50
2





7596 5 5 1 159


4367

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
31581


















23721





7860

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

7920









7920

















other

4


















4








peak

326

1

9


13 2

3 70


43



17
126 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

19084




7440












10


6


11628

small-angle x-ray scattering

11






















11




stereochemistry chirality
297 180

99
1
















5


12

stereochemistry prochirality
66


52 4 1



1











7


1

stereospecific assignment

15




4



1











10




unknown

206 45

1
16




1






7

1 65
1
69


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

Contact the webmaster for help, if required. Thursday, October 30, 2014 1:11:16 PM CDT (wattos1)