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 10,411,278 parsed constraints in 7718 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


204771 1177 14 8 824 25 42267 33 2 54 42 15486 2766 2 40 72 49 21 3 43 52646 5 13 3 510 31557 128 7612 49369

angle

11 9





















2




check completeness distance 6784























6784



check stereo assignment distance 6792























6792



check surplus distance 6806























6806



check violation dihedral angle 4375























4375



check violation distance 6800























6800



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

233










5
6 2
21

27


42
4
126

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

20861 1








7706 2715






10435






4

coordinate alignment tensor
3














3












coordinate ensemble
7185




1








15






1


7168

coordinate initial
33














31






2




coupling constant

253




35



20

19




1


9


169

dihedral angle

20287 419 2
199
6344 8


34 2
8




5126
8 1 73


8063

dihedral combo ambi
154




154






















dipolar coupling

2851 27

1
47


1 2 3
4




982


31


1753

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 28021 1

1
18536

1









38






9444

distance general distance simple 2477 25

41 5 734 1
3 3 6







1219


14


426

distance hydrogen bond ambi 8858




5844












31






2983

distance hydrogen bond simple 6284 119 1
126 8 570 6

5 4







3085


42


2318

distance NOE ambi 2284 69
3 10
4

44









1105


12


1037

distance NOE simple 15135 307 10 4 284 8 2665 18 2 6 18 50
2





7362 5 5 1 151


4237

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
99




6












49


1


43

distance symmetry simple 10


























10

entry full
30553


















22945





7608

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

8










8
















nomenclature mapping

7654









7654

















other

4


















4








peak

322

1

9


13 2

3 70


43



16
123 4 38

planarity

121 5





















2


114

protocol structure calculation
14










2




3








9

pseudocontact shift

13




10




1










2




relaxation

3


















2


1




sequence

18409




7187












10


6


11206

small-angle x-ray scattering

11






















11




stereochemistry chirality
279 164

99
1
















4


11

stereochemistry prochirality
63


52 4




1











5


1

stereospecific assignment

15




4



1











10




unknown

183 29

1
16




1






7

1 59
1
68


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

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