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 10,900,711 parsed constraints in 8128 entries

Result table

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


214720 1285 841 44310 16307 2767 55192 544 32996 140 7997 51908

angle

11 9




2




check completeness distance 7090






7090



check stereo assignment distance 7098






7098



check surplus distance 7112






7112



check violation dihedral angle 4590






4590



check violation distance 7106






7106



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

21697 1

8124 2715 10853



4

coordinate alignment tensor
3











coordinate ensemble
7572

1


1


7555

coordinate initial
33





2




coupling constant

259

35 20
1 9


175

dihedral angle

21277 440 203 6653 34 2 5385 75


8458

dihedral combo ambi
154

154








dipolar coupling

2954 27 1 54 2 3 1018 33


1811

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 29253 1 1 19348

47



9855

distance general distance simple 2604 31 41 769 6
1279 15


451

distance hydrogen bond ambi 9305

6142

31



3132

distance hydrogen bond simple 6626 130 129 620 4
3252 43


2428

distance NOE ambi 2413 69 10 4

1168 12


1099

distance NOE simple 15864 333 288 2810 50
7711 162


4431

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
109

6

54 1


48

distance symmetry simple 10









10

entry full
32115




24123


7992

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8057


8057







other

4




4





peak

335

9 2

17
134 5 38

planarity

126 8




2


116

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

19527

7573

10 6


11938

small-angle x-ray scattering

11





11




stereochemistry chirality
298 180 100 1


5


12

stereochemistry prochirality
71
57 1 1

7


1

stereospecific assignment

15

4 1

10




unknown

221 54 1 16
1 7 70
1
70


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

Contact the webmaster for help, if required. Friday, January 30, 2015 6:21:05 AM CST (wattos1)