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 DISCOVER DYANA/DIANA MR format n/a STAR unknown Wattos XEASY XML XPLOR/CNS
Total


211293 1264 824 43637 16026 2767 54333 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 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











coordinate ensemble
7439

1


1


7422

coordinate initial
33





2




coupling constant

254

35 20
1 9


170

dihedral angle

20943 437 199 6547 34 2 5298 75


8324

dihedral combo ambi
154

154








dipolar coupling

2915 27 1 52 2 3 1004 33


1788

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 28850 1 1 19082

45



9720

distance general distance simple 2560 31 41 757 6
1257 15


441

distance hydrogen bond ambi 9170

6052

31



3087

distance hydrogen bond simple 6519 127 126 603 4
3200 43


2396

distance NOE ambi 2371 69 10 4

1149 12


1080

distance NOE simple 15628 330 284 2763 50
7596 159


4367

distance NOE build-up simple 9









9

distance NOE not seen ambi 4




2



2

distance NOE not seen simple 14




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

9 2

17
126 4 38

planarity

122 5




2


115

protocol structure calculation
14



2




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 1 1

7


1

stereospecific assignment

15

4 1

10




unknown

206 45 1 16
1 7 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. Friday, October 31, 2014 3:17:49 AM CDT (wattos1)