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 12,576,745 parsed constraints in 9580 entries

Result table

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


249949 1736 885 51345 19270 2768 64098 794 38321 179 9410 60684

angle

11 9




2




check completeness distance 8212






8212



check stereo assignment distance 8221






8221



check surplus distance 8235






8235



check violation dihedral angle 5424






5424



check violation distance 8229






8229



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

264



5 39 49
9
133

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

24723 1

9637 2715 12366



4

coordinate alignment tensor
3











coordinate ensemble
8994 1
1


1


8968

coordinate initial
33





2




coupling constant

272

36 20
1 10


186

dihedral angle

25042 575 214 7837 34 2 6327 92


9934

dihedral combo ambi
153

153








dipolar coupling

3298 28 1 67 2 3 1136 43


2013

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 33398 1 1 22096

65



11234

distance general distance simple 2854 45 41 841 6
1395 16


496

distance hydrogen bond ambi 10769

7106

40



3623

distance hydrogen bond simple 7730 171 136 761 4
3782 47


2809

distance NOE ambi 2920 69 10 5

1415 12


1343

distance NOE simple 18269 474 298 3292 50
8823 198


5054

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
147

9

73 1


64

distance symmetry simple 10









10

entry full
37794




28393


9401

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9507


9507







other

4




4





peak

379

11 2
1 19
169 9 38

planarity

159 22




2


135

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

23411

8996

10 6


14399

small-angle x-ray scattering

11





11




stereochemistry chirality
358 233 107 1


5


12

stereochemistry prochirality
80
66 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

454 105 1 19
1 8 240
1
78


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

Contact the webmaster for help, if required. Sunday, June 24, 2018 10:53:33 PM CDT (wattos1)