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 12,922,433 parsed constraints in 9897 entries

Result table

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


257431 1811 903 52844 19904 2768 65971 824 39492 179 9722 62547

angle

11 9




2




check completeness distance 8460






8460



check stereo assignment distance 8469






8469



check surplus distance 8483






8483



check violation dihedral angle 5603






5603



check violation distance 8477






8477



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

266



5 41 49
9
133

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

25357 1

9954 2715 12683



4

coordinate alignment tensor
3











coordinate ensemble
9312 4
1


1


9283

coordinate initial
33





2




coupling constant

273

36 20
1 10


187

dihedral angle

25820 595 218 8093 34 2 6522 94


10235

dihedral combo ambi
153

153








dipolar coupling

3328 28 1 72 2 3 1147 43


2027

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 34244 1 1 22660

65



11516

distance general distance simple 2897 46 41 856 6
1416 16


502

distance hydrogen bond ambi 11088

7316

42



3730

distance hydrogen bond simple 7955 181 140 788 4
3889 47


2886

distance NOE ambi 3044 69 10 5

1474 13


1402

distance NOE simple 18731 499 302 3396 50
9037 204


5161

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
153

10

76 1


66

distance symmetry simple 10









10

entry full
39047




29334


9713

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9824


9824







other

4




4





peak

380

11 2
2 19
169 9 38

planarity

171 24




2


145

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

24309

9313

10 6


14980

small-angle x-ray scattering

11





11




stereochemistry chirality
376 247 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

476 105 1 19
1 8 261
1
79


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

Contact the webmaster for help, if required. Saturday, March 23, 2019 1:35:30 PM GMT (wattos1)