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 12,651,279 parsed constraints in 9649 entries

Result table

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


251616 1740 895 51705 19408 2768 64520 797 38605 179 9479 61061

angle

11 9




2




check completeness distance 8272






8272



check stereo assignment distance 8281






8281



check surplus distance 8295






8295



check violation dihedral angle 5468






5468



check violation distance 8289






8289



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

265



5 40 49
9
133

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

24861 1

9706 2715 12435



4

coordinate alignment tensor
3











coordinate ensemble
9064 1
1


1


9038

coordinate initial
33





2




coupling constant

272

36 20
1 10


186

dihedral angle

25235 576 216 7905 34 2 6377 92


10006

dihedral combo ambi
153

153








dipolar coupling

3308 28 1 69 2 3 1139 43


2018

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 33596 1 1 22228

65



11300

distance general distance simple 2866 45 41 845 6
1401 16


498

distance hydrogen bond ambi 10846

7156

41



3649

distance hydrogen bond simple 7779 172 138 769 4
3806 47


2823

distance NOE ambi 2934 69 10 5

1422 12


1350

distance NOE simple 18379 475 300 3319 50
8877 198


5080

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
38070




28600


9470

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9576


9576







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

23569

9065

10 6


14488

small-angle x-ray scattering

11





11




stereochemistry chirality
361 234 109 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

457 105 1 19
1 8 243
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, August 19, 2018 2:22:34 AM CDT (wattos1)