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 11,807,815 parsed constraints in 8843 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


232423 1524 14 8 875 25 47836 33 2 74 42 17791 2767 2 40 72 52 21 3 43 59669 5 13 3 665 35587 157 8694 56406

angle

11 9





















2




check completeness distance 7634























7634



check stereo assignment distance 7643























7643



check surplus distance 7657























7657



check violation dihedral angle 5002























5002



check violation distance 7651























7651



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

253










5
6 2
21

33


46
9
131

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

23241 1








8896 2715






11625






4

coordinate alignment tensor
3














3












coordinate ensemble
8271 1



1








18






1


8250

coordinate initial
33














31






2




coupling constant

268




36



20

19




1


10


182

dihedral angle

23168 507 2
211
7235 8


34 2
8




5860
8 1 90


9202

dihedral combo ambi
153




153






















dipolar coupling

3124 27

1
62


1 2 3
4




1076


43


1905

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 31317 1

1
20708

1









65






10541

distance general distance simple 2759 45

41 5 808 1
5 3 6







1348


16


481

distance hydrogen bond ambi 10096




6668












32






3396

distance hydrogen bond simple 7238 148 1
134 8 703 6

5 4







3548


45


2636

distance NOE ambi 2670 69
3 10
5

61









1291


12


1219

distance NOE simple 17052 403 10 4 295 8 3043 18 2 7 18 50
2





8257 5 5 1 188


4736

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
123




6












61


1


55

distance symmetry simple 10


























10

entry full
34918


















26230





8688

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8769









8769

















other

4


















4








peak

350

1

9


13 2

3 70


43



18
147 6 38

planarity

140 9





















2


129

protocol structure calculation
14










2




3








9

pseudocontact shift

14




10




1










3




relaxation

3


















2


1




sequence

21539




8267












10


6


13256

small-angle x-ray scattering

11






















11




stereochemistry chirality
340 215

107
1
















5


12

stereochemistry prochirality
78


64 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

320 87

1
17




1






8

1 132
1
72


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

Contact the webmaster for help, if required. Sunday, August 28, 2016 9:00:55 AM CDT (wattos1)